Wall clock time and date at job start Mon Jan 13 2020 19:04:30 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 1.52999 * 1 3 3 C 1.52997 * 110.44131 * 2 1 4 4 O 1.44320 * 110.39343 * 122.36632 * 2 1 3 5 Xx 1.43464 * 104.66289 * 142.48293 * 4 2 1 6 5 C 1.57007 * 127.55646 * 140.39014 * 5 4 2 7 6 C 1.52999 * 109.46935 * 179.97438 * 6 5 4 8 7 C 1.54058 * 113.56376 * 184.99593 * 7 6 5 9 8 C 1.52303 * 86.61091 * 221.05751 * 8 7 6 10 9 C 1.52304 * 88.63441 * 24.60308 * 9 8 7 11 10 C 1.53751 * 116.25524 * 143.40495 * 9 8 7 12 11 C 1.54588 * 102.74967 * 95.00151 * 11 9 8 13 12 N 1.47125 * 107.35760 * 20.84374 * 12 11 9 14 13 C 1.34777 * 125.59035 * 180.89777 * 13 12 11 15 14 O 1.21279 * 120.00162 * 180.02562 * 14 13 12 16 15 C 1.50696 * 120.00141 * 0.02929 * 14 13 12 17 16 C 1.53002 * 109.47300 * 179.97438 * 16 14 13 18 17 C 1.50706 * 109.46925 * 180.02562 * 17 16 14 19 18 N 1.32099 * 126.53537 * 269.68513 * 18 17 16 20 19 N 1.28942 * 107.64253 * 179.87348 * 19 18 17 21 20 N 1.28788 * 108.89085 * 0.39989 * 20 19 18 22 21 N 1.28944 * 108.89349 * 359.74961 * 21 20 19 23 22 C 1.47701 * 108.81788 * 1.16633 * 13 12 11 24 23 O 1.43476 * 104.88962 * 320.64463 * 5 4 2 25 24 C 1.43957 * 104.84385 * 39.30087 * 24 5 4 26 25 C 1.52991 * 110.53008 * 217.70277 * 25 24 5 27 26 C 1.52999 * 110.31358 * 95.38357 * 25 24 5 28 27 H 1.08994 * 109.46950 * 299.09135 * 1 2 3 29 28 H 1.09001 * 109.46967 * 59.09042 * 1 2 3 30 29 H 1.08999 * 109.47195 * 179.09574 * 1 2 3 31 30 H 1.09001 * 109.47229 * 180.90445 * 3 2 1 32 31 H 1.08992 * 109.47209 * 300.90653 * 3 2 1 33 32 H 1.08999 * 109.46688 * 60.91205 * 3 2 1 34 33 H 1.09000 * 109.46678 * 59.99712 * 6 5 4 35 34 H 1.08994 * 109.46793 * 299.99822 * 6 5 4 36 35 H 1.08999 * 112.81925 * 316.05146 * 7 6 5 37 36 H 1.09002 * 113.68870 * 106.63089 * 8 7 6 38 37 H 1.08997 * 113.77956 * 335.50606 * 8 7 6 39 38 H 1.08997 * 113.69068 * 89.82862 * 10 9 8 40 39 H 1.09003 * 113.68922 * 220.97028 * 10 9 8 41 40 H 1.08999 * 110.75394 * 336.68608 * 11 9 8 42 41 H 1.08998 * 110.75940 * 213.31437 * 11 9 8 43 42 H 1.09002 * 109.86727 * 261.40426 * 12 11 9 44 43 H 1.09003 * 109.87105 * 140.29003 * 12 11 9 45 44 H 1.09004 * 109.47043 * 59.99777 * 16 14 13 46 45 H 1.09004 * 109.47476 * 299.99851 * 16 14 13 47 46 H 1.09000 * 109.46497 * 60.00269 * 17 16 14 48 47 H 1.09000 * 109.47312 * 300.00049 * 17 16 14 49 48 H 1.09009 * 110.39710 * 96.00659 * 23 13 12 50 49 H 1.08996 * 110.40183 * 218.40621 * 23 13 12 51 50 H 1.09000 * 109.47107 * 175.40110 * 26 25 24 52 51 H 1.08997 * 109.47563 * 295.40562 * 26 25 24 53 52 H 1.09011 * 109.47252 * 55.40535 * 26 25 24 54 53 H 1.08996 * 109.47648 * 304.72372 * 27 25 24 55 54 H 1.09008 * 109.46863 * 64.72651 * 27 25 24 56 55 H 1.08997 * 109.46966 * 184.71959 * 27 25 24 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 2.0643 1.4336 0.0000 4 8 2.0329 -0.7242 1.1426 5 6 4.5598 -1.6305 1.3924 6 6 5.5066 -2.4250 0.4905 7 6 6.8381 -2.7964 1.1706 8 6 7.5066 -2.4509 -0.1535 9 6 6.3256 -1.5432 -0.4712 10 6 8.8826 -1.7708 -0.0637 11 6 9.8605 -2.9614 -0.1897 12 7 9.1265 -4.0670 -0.8248 13 6 9.6275 -5.2889 -1.0937 14 8 8.9292 -6.1277 -1.6227 15 6 11.0553 -5.6131 -0.7370 16 6 11.3684 -7.0541 -1.1452 17 6 12.7961 -7.3784 -0.7879 18 7 13.8564 -7.2139 -1.5584 19 7 14.8884 -7.6052 -0.8917 20 7 14.5050 -8.0165 0.2669 21 7 13.2250 -7.8869 0.3535 22 6 7.7524 -3.6161 -1.1253 23 8 2.8274 -1.8604 -0.6608 24 6 2.0674 -0.7738 -1.2212 25 6 0.9089 -1.3087 -2.0653 26 6 2.9709 0.1258 -2.0668 27 1 -0.3633 0.4996 0.8980 28 1 -0.3633 0.5279 -0.8817 29 1 -0.3633 -1.0275 -0.0162 30 1 3.1541 1.4152 -0.0162 31 1 1.6966 1.9584 -0.8817 32 1 1.7230 1.9485 0.8981 33 1 4.3906 -2.1826 2.3169 34 1 5.0044 -0.6625 1.6233 35 1 5.0171 -3.2672 0.0015 36 1 6.9143 -3.8504 1.4378 37 1 7.1148 -2.1305 1.9879 38 1 6.4549 -0.5184 -0.1232 39 1 5.9948 -1.6017 -1.5082 40 1 9.0044 -1.2709 0.8973 41 1 9.0209 -1.0686 -0.8858 42 1 10.2042 -3.2647 0.7992 43 1 10.7116 -2.6778 -0.8089 44 1 11.1954 -5.5018 0.3382 45 1 11.7248 -4.9325 -1.2631 46 1 11.2282 -7.1657 -2.2203 47 1 10.6990 -7.7345 -0.6188 48 1 7.6821 -3.2740 -2.1579 49 1 7.0399 -4.4202 -0.9413 50 1 0.2981 -0.4757 -2.4134 51 1 1.3050 -1.8522 -2.9231 52 1 0.2981 -1.9793 -1.4608 53 1 3.8126 0.4656 -1.4634 54 1 3.3419 -0.4353 -2.9247 55 1 2.4020 0.9878 -2.4150 There are 72 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 72 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 REAL300020218539.mol2 56 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 19:04:30 Heat of formation + Delta-G solvation = 84.317110 kcal Electronic energy + Delta-G solvation = -35249.429024 eV Core-core repulsion = 30556.412792 eV Total energy + Delta-G solvation = -4693.016232 eV No. of doubly occupied orbitals = 72 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 363.241 amu Computer time = 4.34 seconds Orbital eigenvalues (eV) -43.39835 -41.95938 -40.28780 -39.02299 -37.17849 -35.01860 -33.65290 -32.91565 -32.35553 -31.47719 -30.92267 -30.22105 -29.90071 -29.45164 -27.90879 -26.98529 -26.41253 -25.59677 -24.15235 -22.97466 -22.90638 -21.69956 -21.56087 -20.17440 -19.63278 -18.48130 -18.13899 -17.39326 -16.86201 -16.57220 -16.49410 -16.16535 -16.12090 -15.90099 -15.66056 -15.30272 -15.26369 -14.91589 -14.54258 -14.20047 -14.16532 -13.89354 -13.77315 -13.68422 -13.61534 -13.39440 -13.33753 -13.18039 -13.16569 -13.05600 -12.94935 -12.87042 -12.78136 -12.66356 -12.25122 -12.17365 -12.02509 -11.91564 -11.81964 -11.74512 -11.68131 -11.37973 -11.30364 -11.27638 -10.99311 -10.73327 -10.71915 -9.94860 -9.73344 -9.71106 -9.42409 -9.03951 -5.40922 -1.79173 1.52180 1.80467 2.11090 2.19671 2.86704 3.10354 3.17583 3.33358 3.41523 3.53932 3.63725 3.80126 3.89932 3.91427 3.95119 3.97894 4.08275 4.16711 4.17861 4.24551 4.33257 4.33610 4.39972 4.47453 4.52375 4.56530 4.61378 4.63415 4.65499 4.65731 4.72771 4.74954 4.78304 4.79469 4.85315 4.86410 4.89350 4.96110 5.00708 5.04422 5.06554 5.07244 5.09462 5.17891 5.24408 5.25689 5.30871 5.37095 5.37556 5.48188 5.60772 5.68745 5.89688 6.23375 6.25258 6.38431 6.79176 7.06285 8.99091 Molecular weight = 363.24amu Principal moments of inertia in cm(-1) A = 0.024649 B = 0.001619 C = 0.001596 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1135.674712 B =17295.530176 C =17542.647437 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.150 4.150 2 C 0.143 3.857 3 C -0.143 4.143 4 O -0.661 6.661 5 C 0.386 3.614 6 C -0.173 4.173 7 C -0.071 4.071 8 C -0.090 4.090 9 C -0.105 4.105 10 C -0.100 4.100 11 C 0.083 3.917 12 N -0.617 5.617 13 C 0.536 3.464 14 O -0.581 6.581 15 C -0.109 4.109 16 C 0.019 3.981 17 C 0.064 3.936 18 N -0.405 5.405 19 N -0.218 5.218 20 N -0.217 5.217 21 N -0.403 5.403 22 C 0.120 3.880 23 O -0.626 6.626 24 C 0.140 3.860 25 C -0.150 4.150 26 C -0.141 4.141 27 H 0.054 0.946 28 H 0.072 0.928 29 H 0.038 0.962 30 H 0.068 0.932 31 H 0.070 0.930 32 H 0.056 0.944 33 H 0.172 0.828 34 H 0.191 0.809 35 H 0.113 0.887 36 H 0.086 0.914 37 H 0.151 0.849 38 H 0.137 0.863 39 H 0.068 0.932 40 H 0.125 0.875 41 H 0.093 0.907 42 H 0.081 0.919 43 H 0.070 0.930 44 H 0.101 0.899 45 H 0.096 0.904 46 H 0.072 0.928 47 H 0.074 0.926 48 H 0.066 0.934 49 H 0.061 0.939 50 H 0.073 0.927 51 H 0.051 0.949 52 H 0.038 0.962 53 H 0.070 0.930 54 H 0.051 0.949 55 H 0.070 0.930 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -23.421 28.720 5.497 37.465 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 -0.207 4.207 2 C 0.087 3.913 3 C -0.200 4.200 4 O -0.602 6.602 5 C 0.349 3.651 6 C -0.191 4.191 7 C -0.108 4.108 8 C -0.091 4.091 9 C -0.142 4.142 10 C -0.138 4.138 11 C -0.039 4.039 12 N -0.351 5.351 13 C 0.325 3.675 14 O -0.461 6.461 15 C -0.150 4.150 16 C -0.022 4.022 17 C -0.219 4.219 18 N -0.269 5.269 19 N -0.210 5.210 20 N -0.209 5.209 21 N -0.267 5.267 22 C -0.002 4.002 23 O -0.567 6.567 24 C 0.083 3.917 25 C -0.207 4.207 26 C -0.198 4.198 27 H 0.073 0.927 28 H 0.091 0.909 29 H 0.057 0.943 30 H 0.087 0.913 31 H 0.089 0.911 32 H 0.075 0.925 33 H 0.190 0.810 34 H 0.208 0.792 35 H 0.131 0.869 36 H 0.105 0.895 37 H 0.169 0.831 38 H 0.155 0.845 39 H 0.086 0.914 40 H 0.143 0.857 41 H 0.111 0.889 42 H 0.100 0.900 43 H 0.088 0.912 44 H 0.119 0.881 45 H 0.115 0.885 46 H 0.090 0.910 47 H 0.093 0.907 48 H 0.085 0.915 49 H 0.080 0.920 50 H 0.092 0.908 51 H 0.070 0.930 52 H 0.057 0.943 53 H 0.089 0.911 54 H 0.070 0.930 55 H 0.089 0.911 Dipole moment (debyes) X Y Z Total from point charges -22.349 27.551 5.857 35.956 hybrid contribution -1.438 -0.710 -1.155 1.976 sum -23.788 26.841 4.702 36.172 Atomic orbital electron populations 1.22440 0.95868 1.00893 1.01488 1.23006 0.91091 0.89534 0.87707 1.22442 1.02066 0.93743 1.01726 1.94866 1.77366 1.60168 1.27836 1.33073 0.41369 1.06271 0.84432 1.24083 0.92392 1.01843 1.00742 1.23126 0.85265 1.04929 0.97459 1.21784 0.96147 0.95355 0.95767 1.23016 0.91313 0.99199 1.00712 1.22519 0.89971 0.95249 1.06039 1.22496 0.96247 0.86618 0.98511 1.48574 1.14194 1.11788 1.60551 1.20313 0.88989 0.80756 0.77428 1.90685 1.61977 1.48376 1.45106 1.21376 0.92768 0.96954 1.03887 1.19152 0.85528 0.96301 1.01238 1.26050 0.98662 1.06598 0.90626 1.74584 0.97102 1.24389 1.30840 1.77897 1.23688 1.17796 1.01586 1.77892 1.04980 1.22171 1.15870 1.74577 1.05132 1.22044 1.24966 1.21953 0.82835 0.96391 0.98991 1.94831 1.69358 1.43071 1.49452 1.22997 0.91837 0.90934 0.85910 1.22454 0.98834 1.00889 0.98512 1.22444 0.99714 0.99267 0.98422 0.92685 0.90874 0.94282 0.91271 0.91112 0.92542 0.81025 0.79216 0.86916 0.89510 0.83088 0.84548 0.91358 0.85678 0.88853 0.90033 0.91186 0.88066 0.88523 0.90961 0.90697 0.91540 0.92040 0.90790 0.93002 0.94300 0.91147 0.92994 0.91105 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 37. 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 -0.15 -3.38 7.79 71.98 0.56 -2.82 16 2 C 0.14 3.41 1.57 -10.38 -0.02 3.39 16 3 C -0.14 -2.26 7.79 71.98 0.56 -1.70 16 4 O -0.66 -19.57 14.24 -125.78 -1.79 -21.36 16 5 C 0.39 -0.44 10.29 71.98 0.74 0.31 16 6 C -0.17 -0.23 3.58 -10.11 -0.04 -0.27 16 7 C -0.07 0.15 6.96 30.72 0.21 0.36 16 8 C -0.09 -0.31 0.92 -52.18 -0.05 -0.36 16 9 C -0.11 -0.10 7.00 30.72 0.22 0.12 16 10 C -0.10 -0.17 6.34 31.39 0.20 0.03 16 11 C 0.08 0.92 6.50 86.80 0.56 1.49 16 12 N -0.62 -12.23 3.34 -812.67 -2.71 -14.94 16 13 C 0.54 16.13 7.85 87.66 0.69 16.81 16 14 O -0.58 -22.28 16.26 -3.03 -0.05 -22.33 16 15 C -0.11 -3.58 4.87 29.85 0.15 -3.44 16 16 C 0.02 0.82 5.13 29.85 0.15 0.97 16 17 C 0.06 3.49 7.62 138.59 1.06 4.55 16 18 N -0.41 -24.26 12.43 -51.29 -0.64 -24.90 16 19 N -0.22 -13.79 13.47 37.02 0.50 -13.29 16 20 N -0.22 -13.71 13.47 37.02 0.50 -13.21 16 21 N -0.40 -23.98 12.43 -51.29 -0.64 -24.62 16 22 C 0.12 1.83 6.18 86.39 0.53 2.36 16 23 O -0.63 -18.28 13.60 -125.78 -1.71 -19.99 16 24 C 0.14 3.37 1.56 -10.38 -0.02 3.35 16 25 C -0.15 -3.51 7.78 71.98 0.56 -2.94 16 26 C -0.14 -2.34 7.77 71.98 0.56 -1.78 16 27 H 0.05 1.21 8.14 -2.39 -0.02 1.19 16 28 H 0.07 1.25 7.00 -2.39 -0.02 1.24 16 29 H 0.04 1.02 6.60 -2.39 -0.02 1.01 16 30 H 0.07 0.88 6.61 -2.39 -0.02 0.86 16 31 H 0.07 0.86 7.00 -2.39 -0.02 0.84 16 32 H 0.06 0.90 8.14 -2.39 -0.02 0.88 16 33 H 0.17 -1.34 8.14 -2.39 -0.02 -1.36 16 34 H 0.19 -2.25 7.85 -2.39 -0.02 -2.27 16 35 H 0.11 1.10 8.08 -2.39 -0.02 1.08 16 36 H 0.09 0.20 8.13 -2.39 -0.02 0.18 16 37 H 0.15 -1.69 8.01 -2.39 -0.02 -1.70 16 38 H 0.14 -0.85 7.90 -2.39 -0.02 -0.87 16 39 H 0.07 0.49 8.12 -2.39 -0.02 0.47 16 40 H 0.13 -0.62 7.99 -2.39 -0.02 -0.64 16 41 H 0.09 0.11 8.14 -2.39 -0.02 0.09 16 42 H 0.08 0.82 8.14 -2.39 -0.02 0.80 16 43 H 0.07 0.87 8.14 -2.39 -0.02 0.85 16 44 H 0.10 3.14 8.14 -2.38 -0.02 3.12 16 45 H 0.10 3.09 8.14 -2.39 -0.02 3.08 16 46 H 0.07 3.12 8.10 -2.39 -0.02 3.10 16 47 H 0.07 3.19 8.10 -2.39 -0.02 3.17 16 48 H 0.07 1.12 8.14 -2.38 -0.02 1.10 16 49 H 0.06 1.19 8.00 -2.39 -0.02 1.17 16 50 H 0.07 1.33 6.90 -2.39 -0.02 1.31 16 51 H 0.05 1.22 8.14 -2.39 -0.02 1.20 16 52 H 0.04 1.05 6.72 -2.38 -0.02 1.03 16 53 H 0.07 0.93 6.72 -2.39 -0.02 0.91 16 54 H 0.05 0.91 8.14 -2.38 -0.02 0.89 16 55 H 0.07 0.91 6.90 -2.39 -0.02 0.89 16 Total: -1.00 -110.13 431.03 -0.44 -110.57 By element: Atomic # 1 Polarization: 24.14 SS G_CDS: -0.54 Total: 23.61 kcal Atomic # 6 Polarization: 13.82 SS G_CDS: 6.63 Total: 20.45 kcal Atomic # 7 Polarization: -87.96 SS G_CDS: -2.99 Total: -90.95 kcal Atomic # 8 Polarization: -60.13 SS G_CDS: -3.55 Total: -63.68 kcal Total: -110.13 -0.44 -110.57 kcal The number of atoms in the molecule is 55 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. REAL300020218539.mol2 56 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 194.890 kcal (2) G-P(sol) polarization free energy of solvation -110.130 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 84.760 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.443 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -110.573 kcal (6) G-S(sol) free energy of system = (1) + (5) 84.317 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.34 seconds