Wall clock time and date at job start Mon Jan 13 2020 21:01:00 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 1.53003 * 1 3 3 C 1.52997 * 110.35229 * 2 1 4 4 O 1.44315 * 110.38734 * 122.30410 * 2 1 3 5 Xx 1.43474 * 104.65937 * 142.47990 * 4 2 1 6 5 C 1.56998 * 127.55521 * 140.39066 * 5 4 2 7 6 C 1.53039 * 109.50263 * 60.15852 * 6 5 4 8 7 C 1.53034 * 109.54129 * 181.31717 * 7 6 5 9 8 C 1.53626 * 109.24316 * 298.51124 * 8 7 6 10 9 N 1.46927 * 108.53890 * 54.85515 * 9 8 7 11 10 C 1.34784 * 120.62699 * 126.37035 * 10 9 8 12 11 O 1.21283 * 119.99649 * 179.71637 * 11 10 9 13 12 C 1.50697 * 119.99774 * 359.44533 * 11 10 9 14 13 C 1.53003 * 109.46624 * 180.02562 * 13 11 10 15 14 C 1.53003 * 109.46813 * 179.97438 * 14 13 11 16 15 C 1.50698 * 109.47183 * 179.97438 * 15 14 13 17 16 N 1.32105 * 126.53820 * 269.69246 * 16 15 14 18 17 N 1.28941 * 107.64149 * 179.86837 * 17 16 15 19 18 N 1.28783 * 108.89581 * 0.39850 * 18 17 16 20 19 N 1.28937 * 108.88921 * 359.74603 * 19 18 17 21 20 C 1.46923 * 118.74026 * 306.09376 * 10 9 8 22 21 O 1.43473 * 104.88922 * 320.64997 * 5 4 2 23 22 C 1.43956 * 104.84774 * 39.29374 * 22 5 4 24 23 C 1.52999 * 110.53230 * 217.70486 * 23 22 5 25 24 C 1.53002 * 110.31232 * 95.39032 * 23 22 5 26 25 H 1.09008 * 109.46840 * 299.15398 * 1 2 3 27 26 H 1.08998 * 109.47179 * 59.14820 * 1 2 3 28 27 H 1.08998 * 109.47851 * 179.14999 * 1 2 3 29 28 H 1.09000 * 109.47172 * 180.84048 * 3 2 1 30 29 H 1.08995 * 109.47214 * 300.84631 * 3 2 1 31 30 H 1.09002 * 109.46551 * 60.84953 * 3 2 1 32 31 H 1.09003 * 109.49580 * 300.06106 * 6 5 4 33 32 H 1.09007 * 109.45661 * 301.34040 * 7 6 5 34 33 H 1.09001 * 109.45821 * 61.29235 * 7 6 5 35 34 H 1.09001 * 109.49985 * 58.58802 * 8 7 6 36 35 H 1.09001 * 109.50072 * 178.64808 * 8 7 6 37 36 H 1.09001 * 109.73828 * 295.12164 * 9 8 7 38 37 H 1.08993 * 109.66154 * 174.54600 * 9 8 7 39 38 H 1.09001 * 109.46809 * 299.99238 * 13 11 10 40 39 H 1.08993 * 109.47525 * 59.99679 * 13 11 10 41 40 H 1.09001 * 109.46782 * 299.99104 * 14 13 11 42 41 H 1.08993 * 109.47555 * 59.99547 * 14 13 11 43 42 H 1.08998 * 109.47446 * 299.99771 * 15 14 13 44 43 H 1.09001 * 109.47095 * 59.99865 * 15 14 13 45 44 H 1.09000 * 109.58464 * 173.65079 * 21 10 9 46 45 H 1.09000 * 109.58587 * 294.07447 * 21 10 9 47 46 H 1.09004 * 109.47372 * 175.40216 * 24 23 22 48 47 H 1.08997 * 109.47273 * 295.41017 * 24 23 22 49 48 H 1.09005 * 109.47038 * 55.40754 * 24 23 22 50 49 H 1.09002 * 109.46880 * 304.71895 * 25 23 22 51 50 H 1.08999 * 109.47205 * 64.72249 * 25 23 22 52 51 H 1.09005 * 109.46785 * 184.72389 * 25 23 22 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 2.0621 1.4345 0.0000 4 8 2.0328 -0.7229 1.1434 5 6 4.5596 -1.6293 1.3941 6 6 4.3233 -2.4064 2.6911 7 6 5.6520 -2.5878 3.4285 8 6 6.6134 -3.3997 2.5471 9 7 6.7327 -2.7291 1.2453 10 6 7.9429 -2.4041 0.7487 11 8 8.0284 -1.8553 -0.3295 12 6 9.1891 -2.7170 1.5360 13 6 10.4176 -2.2477 0.7539 14 6 11.6829 -2.5648 1.5534 15 6 12.8929 -2.1032 0.7829 16 7 13.5888 -2.8126 -0.0876 17 7 14.5413 -2.0641 -0.5292 18 7 14.4673 -0.9132 0.0440 19 7 13.4635 -0.9138 0.8533 20 6 5.5083 -2.4251 0.4923 21 8 2.8273 -1.8611 -0.6588 22 6 2.0673 -0.7751 -1.2204 23 6 0.9088 -1.3108 -2.0640 24 6 2.9709 0.1236 -2.0670 25 1 -0.3633 0.5007 0.8976 26 1 -0.3633 0.5270 -0.8822 27 1 -0.3635 -1.0275 -0.0152 28 1 3.1519 1.4177 -0.0151 29 1 1.6945 1.9584 -0.8823 30 1 1.7191 1.9491 0.8976 31 1 5.0041 -0.6612 1.6253 32 1 3.6291 -1.8537 3.3243 33 1 3.9014 -3.3838 2.4571 34 1 6.0865 -1.6110 3.6410 35 1 5.4794 -3.1204 4.3637 36 1 6.2209 -4.4066 2.4049 37 1 7.5926 -3.4507 3.0230 38 1 9.1514 -2.2019 2.4958 39 1 9.2531 -3.7922 1.7029 40 1 10.4555 -2.7625 -0.2062 41 1 10.3534 -1.1725 0.5873 42 1 11.6448 -2.0498 2.5133 43 1 11.7473 -3.6401 1.7203 44 1 5.7582 -1.8331 -0.3881 45 1 5.0276 -3.3542 0.1859 46 1 0.2980 -0.4781 -2.4130 47 1 1.3049 -1.8552 -2.9212 48 1 0.2980 -1.9807 -1.4588 49 1 3.8126 0.4640 -1.4638 50 1 3.3419 -0.4383 -2.9242 51 1 2.4020 0.9853 -2.4161 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300019974262.mol2 52 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 21:01:00 Heat of formation + Delta-G solvation = 54.233647 kcal Electronic energy + Delta-G solvation = -31933.561782 eV Core-core repulsion = 27523.004792 eV Total energy + Delta-G solvation = -4410.556990 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 337.225 amu Computer time = 12.79 seconds Orbital eigenvalues (eV) -43.33792 -41.58572 -39.16880 -38.83993 -36.04668 -34.27248 -33.82425 -32.86985 -32.66636 -31.73650 -31.57967 -29.98884 -29.60175 -28.64591 -26.55868 -26.50128 -24.28059 -23.56641 -23.03381 -22.95506 -21.81876 -21.37776 -20.10004 -18.61419 -18.35967 -17.21997 -17.05398 -16.63849 -16.36791 -16.29156 -16.12548 -15.84074 -15.53160 -15.42563 -15.36551 -14.71619 -14.37327 -14.34159 -14.28078 -14.07478 -13.84829 -13.51307 -13.43658 -13.29240 -13.22237 -13.12042 -13.05928 -12.95442 -12.63961 -12.37164 -12.33022 -12.31103 -12.27793 -12.17473 -12.08087 -11.87759 -11.80265 -11.58485 -11.23870 -11.08466 -10.70567 -10.66902 -10.14242 -9.91022 -9.89009 -9.59968 -9.19101 -5.54409 -2.20586 1.39825 1.55005 2.13754 2.22155 2.73912 2.90281 3.16503 3.38975 3.64758 3.68565 3.69904 3.78272 3.97010 4.03443 4.06834 4.08938 4.16688 4.21543 4.22256 4.31453 4.41585 4.48405 4.53922 4.54692 4.56153 4.56413 4.61846 4.64044 4.69730 4.72157 4.75138 4.77516 4.82843 4.84555 4.92104 4.98191 4.98618 4.99420 5.08243 5.10675 5.15123 5.15737 5.36775 5.40125 5.52152 5.57928 5.64152 5.98780 6.03893 6.05396 6.31228 6.60877 6.91016 9.03383 Molecular weight = 337.23amu Principal moments of inertia in cm(-1) A = 0.017146 B = 0.002218 C = 0.002080 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1632.606245 B =12621.678293 C =13456.822083 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.143 4.143 2 C 0.139 3.861 3 C -0.148 4.148 4 O -0.625 6.625 5 C 0.353 3.647 6 C -0.162 4.162 7 C -0.100 4.100 8 C 0.073 3.927 9 N -0.596 5.596 10 C 0.517 3.483 11 O -0.575 6.575 12 C -0.118 4.118 13 C -0.088 4.088 14 C 0.002 3.998 15 C 0.061 3.939 16 N -0.413 5.413 17 N -0.225 5.225 18 N -0.225 5.225 19 N -0.411 5.411 20 C 0.073 3.927 21 O -0.627 6.627 22 C 0.141 3.859 23 C -0.142 4.142 24 C -0.149 4.149 25 H 0.060 0.940 26 H 0.077 0.923 27 H 0.048 0.952 28 H 0.051 0.949 29 H 0.075 0.925 30 H 0.063 0.937 31 H 0.161 0.839 32 H 0.117 0.883 33 H 0.111 0.889 34 H 0.099 0.901 35 H 0.157 0.843 36 H 0.107 0.893 37 H 0.144 0.856 38 H 0.147 0.853 39 H 0.140 0.860 40 H 0.034 0.966 41 H 0.038 0.962 42 H 0.100 0.900 43 H 0.097 0.903 44 H 0.091 0.909 45 H 0.104 0.896 46 H 0.080 0.920 47 H 0.055 0.945 48 H 0.049 0.951 49 H 0.049 0.951 50 H 0.053 0.947 51 H 0.079 0.921 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -29.751 -3.013 13.481 32.802 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 -0.200 4.200 2 C 0.082 3.918 3 C -0.205 4.205 4 O -0.566 6.566 5 C 0.329 3.671 6 C -0.199 4.199 7 C -0.137 4.137 8 C -0.047 4.047 9 N -0.333 5.333 10 C 0.309 3.691 11 O -0.452 6.452 12 C -0.157 4.157 13 C -0.127 4.127 14 C -0.038 4.038 15 C -0.222 4.222 16 N -0.276 5.276 17 N -0.217 5.217 18 N -0.217 5.217 19 N -0.275 5.275 20 C -0.049 4.049 21 O -0.567 6.567 22 C 0.083 3.917 23 C -0.200 4.200 24 C -0.206 4.206 25 H 0.079 0.921 26 H 0.096 0.904 27 H 0.067 0.933 28 H 0.070 0.930 29 H 0.094 0.906 30 H 0.081 0.919 31 H 0.178 0.822 32 H 0.135 0.865 33 H 0.129 0.871 34 H 0.118 0.882 35 H 0.175 0.825 36 H 0.125 0.875 37 H 0.162 0.838 38 H 0.164 0.836 39 H 0.157 0.843 40 H 0.053 0.947 41 H 0.057 0.943 42 H 0.118 0.882 43 H 0.115 0.885 44 H 0.110 0.890 45 H 0.122 0.878 46 H 0.098 0.902 47 H 0.074 0.926 48 H 0.068 0.932 49 H 0.068 0.932 50 H 0.072 0.928 51 H 0.098 0.902 Dipole moment (debyes) X Y Z Total from point charges -28.430 -2.804 12.721 31.272 hybrid contribution -1.135 0.266 -1.028 1.554 sum -29.565 -2.538 11.693 31.894 Atomic orbital electron populations 1.22396 0.93825 1.01674 1.02087 1.23182 0.91972 0.89186 0.87495 1.22474 1.01252 0.94461 1.02284 1.94882 1.75156 1.60045 1.26472 1.33066 0.47542 1.03278 0.83244 1.22995 1.01902 1.03487 0.91478 1.22591 0.87800 1.03919 0.99379 1.22850 1.04587 0.97233 0.79987 1.48606 1.02021 1.59588 1.23058 1.21638 0.85324 0.76358 0.85829 1.90794 1.86700 1.43442 1.24283 1.21786 0.87310 1.06601 0.99988 1.21113 0.93108 1.00308 0.98203 1.19704 0.85694 1.01927 0.96471 1.26537 1.03213 0.90165 1.02274 1.74546 1.06605 1.31062 1.15426 1.77874 1.19508 0.99612 1.24722 1.77869 1.16292 1.17863 1.09639 1.74535 1.07729 1.23386 1.21840 1.21942 0.84140 1.02668 0.96159 1.94834 1.70512 1.42131 1.49197 1.23097 0.92317 0.90554 0.85688 1.22404 0.97999 1.01263 0.98296 1.22507 0.99564 0.99977 0.98575 0.92101 0.90378 0.93289 0.92982 0.90578 0.91853 0.82171 0.86461 0.87100 0.88203 0.82517 0.87524 0.83843 0.83577 0.84255 0.94680 0.94280 0.88205 0.88505 0.89025 0.87754 0.90156 0.92624 0.93159 0.93154 0.92831 0.90240 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 123. 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 -3.28 7.78 71.98 0.56 -2.72 16 2 C 0.14 3.81 1.57 -10.38 -0.02 3.80 16 3 C -0.15 -3.22 7.79 71.98 0.56 -2.65 16 4 O -0.63 -20.58 14.24 -125.78 -1.79 -22.37 16 5 C 0.35 4.37 6.62 30.67 0.20 4.57 16 6 C -0.16 -0.55 5.88 30.62 0.18 -0.37 16 7 C -0.10 0.46 6.10 30.82 0.19 0.65 16 8 C 0.07 -0.11 6.37 86.51 0.55 0.45 16 9 N -0.60 -6.07 2.97 -818.07 -2.43 -8.50 16 10 C 0.52 9.96 7.70 87.65 0.67 10.64 16 11 O -0.57 -18.76 15.40 -3.04 -0.05 -18.80 16 12 C -0.12 -1.70 4.04 29.85 0.12 -1.58 16 13 C -0.09 -2.70 4.49 30.60 0.14 -2.56 16 14 C 0.00 0.08 5.84 29.85 0.17 0.26 16 15 C 0.06 3.27 7.62 138.58 1.06 4.33 16 16 N -0.41 -24.84 12.43 -51.29 -0.64 -25.47 16 17 N -0.23 -14.63 13.47 37.02 0.50 -14.13 16 18 N -0.22 -14.56 13.47 37.02 0.50 -14.06 16 19 N -0.41 -24.60 12.43 -51.29 -0.64 -25.24 16 20 C 0.07 1.10 5.73 86.36 0.49 1.60 16 21 O -0.63 -21.97 13.65 -125.78 -1.72 -23.69 16 22 C 0.14 4.06 1.56 -10.38 -0.02 4.04 16 23 C -0.14 -3.52 7.78 71.98 0.56 -2.96 16 24 C -0.15 -3.69 7.78 71.98 0.56 -3.13 16 25 H 0.06 1.33 8.14 -2.38 -0.02 1.31 16 26 H 0.08 1.36 7.00 -2.39 -0.02 1.35 16 27 H 0.05 1.24 6.60 -2.39 -0.02 1.22 16 28 H 0.05 1.17 6.62 -2.39 -0.02 1.15 16 29 H 0.08 1.31 7.01 -2.39 -0.02 1.30 16 30 H 0.06 1.30 8.14 -2.39 -0.02 1.29 16 31 H 0.16 1.27 8.14 -2.39 -0.02 1.25 16 32 H 0.12 0.52 8.14 -2.38 -0.02 0.50 16 33 H 0.11 0.45 8.14 -2.39 -0.02 0.43 16 34 H 0.10 -0.56 8.14 -2.39 -0.02 -0.58 16 35 H 0.16 -1.63 8.14 -2.39 -0.02 -1.64 16 36 H 0.11 -0.38 8.14 -2.39 -0.02 -0.40 16 37 H 0.14 -0.88 5.93 -2.39 -0.01 -0.89 16 38 H 0.15 0.84 7.72 -2.39 -0.02 0.82 16 39 H 0.14 1.04 7.92 -2.39 -0.02 1.02 16 40 H 0.03 1.31 8.10 -2.39 -0.02 1.29 16 41 H 0.04 1.43 8.10 -2.39 -0.02 1.41 16 42 H 0.10 2.80 8.14 -2.39 -0.02 2.78 16 43 H 0.10 2.78 8.14 -2.39 -0.02 2.76 16 44 H 0.09 2.13 7.01 -2.39 -0.02 2.11 16 45 H 0.10 1.70 8.14 -2.39 -0.02 1.68 16 46 H 0.08 1.50 6.90 -2.38 -0.02 1.48 16 47 H 0.05 1.38 8.14 -2.39 -0.02 1.36 16 48 H 0.05 1.33 6.72 -2.38 -0.02 1.32 16 49 H 0.05 1.28 6.73 -2.39 -0.02 1.27 16 50 H 0.05 1.37 8.14 -2.39 -0.02 1.35 16 51 H 0.08 1.52 6.91 -2.38 -0.02 1.51 16 Total: -1.00 -108.71 397.79 -0.76 -109.47 By element: Atomic # 1 Polarization: 28.95 SS G_CDS: -0.49 Total: 28.46 kcal Atomic # 6 Polarization: 8.35 SS G_CDS: 5.99 Total: 14.34 kcal Atomic # 7 Polarization: -84.70 SS G_CDS: -2.70 Total: -87.41 kcal Atomic # 8 Polarization: -61.30 SS G_CDS: -3.55 Total: -64.86 kcal Total: -108.71 -0.76 -109.47 kcal The number of atoms in the molecule is 51 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. REAL300019974262.mol2 52 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 163.704 kcal (2) G-P(sol) polarization free energy of solvation -108.710 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 54.994 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.760 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -109.470 kcal (6) G-S(sol) free energy of system = (1) + (5) 54.234 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.79 seconds