Wall clock time and date at job start Mon Jan 13 2020 22:03:19 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 O 2 2 C 1.21921 * 1 3 3 O 1.21931 * 119.99811 * 2 1 4 4 C 1.50698 * 120.00186 * 179.97438 * 2 1 3 5 5 C 1.52994 * 109.47148 * 0.02562 * 4 2 1 6 6 C 1.52995 * 109.47425 * 180.02562 * 5 4 2 7 7 C 1.54379 * 109.83438 * 185.00143 * 6 5 4 8 8 C 1.55311 * 102.25420 * 219.12745 * 7 6 5 9 9 C 1.50692 * 111.12400 * 152.05139 * 8 7 6 10 10 O 1.21284 * 120.00341 * 0.02562 * 9 8 7 11 11 N 1.34777 * 120.00246 * 180.02562 * 9 8 7 12 12 C 1.47600 * 118.63946 * 359.97438 * 11 9 8 13 13 C 1.53948 * 112.14523 * 222.12887 * 12 11 9 14 14 C 1.50882 * 110.09173 * 40.56369 * 13 12 11 15 15 C 1.52567 * 109.36267 * 268.11847 * 14 13 12 16 Xx 1.57005 * 108.50963 * 206.26375 * 15 14 13 17 16 O 1.42005 * 119.99614 * 149.99942 * 16 15 14 18 17 O 1.41999 * 120.00126 * 329.99584 * 16 15 14 19 18 C 1.47085 * 114.32647 * 85.01175 * 15 14 13 20 19 C 1.44576 * 118.64716 * 179.97438 * 11 9 8 21 20 C 1.54950 * 100.93743 * 34.13254 * 8 7 6 22 21 O 1.43238 * 109.83236 * 66.86473 * 6 5 4 23 22 H 1.09006 * 109.46915 * 240.00129 * 4 2 1 24 23 H 1.08997 * 109.47208 * 120.00403 * 4 2 1 25 24 H 1.09006 * 109.47227 * 60.00174 * 5 4 2 26 25 H 1.08997 * 109.47275 * 300.00215 * 5 4 2 27 26 H 1.09006 * 109.89750 * 305.93201 * 6 5 4 28 27 H 1.09005 * 110.84709 * 100.94123 * 7 6 5 29 28 H 1.09000 * 111.02175 * 337.40066 * 7 6 5 30 29 H 1.08992 * 111.12385 * 276.17168 * 8 7 6 31 30 H 1.09010 * 108.94842 * 101.44285 * 12 11 9 32 31 H 1.09003 * 108.88178 * 342.76927 * 12 11 9 33 32 H 1.09000 * 109.36998 * 280.38004 * 13 12 11 34 33 H 1.08996 * 109.37132 * 160.75281 * 13 12 11 35 34 H 1.09004 * 109.48887 * 148.14990 * 14 13 12 36 35 H 1.09000 * 109.50861 * 28.09899 * 14 13 12 37 36 H 1.08996 * 108.50949 * 323.90873 * 15 14 13 38 37 H 0.96705 * 113.99700 * 179.97438 * 17 16 15 39 38 H 0.96692 * 114.00189 * 0.02562 * 18 16 15 40 39 H 1.08995 * 109.33205 * 57.45696 * 19 15 14 41 40 H 1.08999 * 109.32957 * 176.93503 * 19 15 14 42 41 H 1.09002 * 109.45094 * 209.31185 * 20 11 9 43 42 H 1.08999 * 109.45141 * 329.23103 * 20 11 9 44 43 H 1.08997 * 110.30961 * 82.47354 * 21 8 7 45 44 H 1.08996 * 110.30463 * 204.64032 * 21 8 7 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0560 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9786 -2.4680 0.0005 6 6 1.7435 -3.7930 0.0017 7 6 0.7527 -4.9700 -0.1250 8 6 1.3664 -6.0227 0.8379 9 6 0.3027 -6.9304 1.3995 10 8 -0.8568 -6.7772 1.0783 11 7 0.6397 -7.9125 2.2587 12 6 2.0596 -8.0725 2.6287 13 6 2.4874 -9.5509 2.6631 14 6 1.8722 -10.2956 1.5040 15 6 0.5399 -10.8981 1.9398 16 8 -0.5051 -13.2405 1.5766 17 8 0.7359 -12.2146 -0.2827 18 6 -0.6034 -9.9784 1.8374 19 6 -0.4044 -8.7659 2.7800 20 6 1.9563 -5.1056 1.9387 21 8 2.4441 -3.9485 1.2414 22 1 2.5994 -1.3624 0.8907 23 1 2.5994 -1.3632 -0.8893 24 1 0.3522 -2.4105 -0.8898 25 1 0.3516 -2.4101 0.8901 26 1 2.4505 -3.8139 -0.8277 27 1 0.7274 -5.3475 -1.1473 28 1 -0.2449 -4.6785 0.2038 29 1 2.1493 -6.5978 0.3436 30 1 2.2202 -7.6345 3.6140 31 1 2.6754 -7.5427 1.9018 32 1 2.1561 -10.0014 3.5988 33 1 3.5735 -9.6146 2.5980 34 1 2.5447 -11.0921 1.1854 35 1 1.7062 -9.6068 0.6757 36 1 0.6292 -11.2217 2.9768 37 1 -0.6335 -13.9698 0.9548 38 1 1.2367 -11.4324 -0.5517 39 1 -0.6918 -9.6257 0.8098 40 1 -1.5163 -10.5053 2.1150 41 1 -0.1227 -9.1197 3.7718 42 1 -1.3346 -8.2017 2.8471 43 1 1.1805 -4.8201 2.6491 44 1 2.7743 -5.6101 2.4531 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850729.mol2 45 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 22:03:19 Heat of formation + Delta-G solvation = -191.977781 kcal Electronic energy + Delta-G solvation = -27863.931164 eV Core-core repulsion = 23626.957470 eV Total energy + Delta-G solvation = -4236.973694 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.180 amu Computer time = 2.02 seconds Orbital eigenvalues (eV) -42.08946 -40.42966 -39.58336 -38.80713 -35.41931 -35.05185 -34.31514 -34.09904 -33.10050 -32.77759 -32.56240 -29.78053 -28.12639 -26.60289 -25.33172 -24.34510 -22.45134 -21.95789 -21.74108 -20.05332 -19.78156 -18.62897 -17.86199 -17.76429 -16.79382 -16.76803 -16.26366 -16.18131 -15.91554 -15.82081 -15.68845 -15.45974 -15.20735 -14.99883 -14.84718 -14.58983 -14.33063 -14.22237 -13.95103 -13.79974 -13.22556 -13.11827 -12.91620 -12.79359 -12.63992 -12.39540 -12.20465 -12.09252 -11.95007 -11.79999 -11.75621 -11.22486 -10.99930 -10.86056 -10.59456 -10.35586 -10.33084 -10.04649 -9.82198 -9.57487 -6.61194 -1.95544 1.35897 1.66817 2.68138 2.79260 2.95352 3.00412 3.14307 3.18305 3.37875 3.49503 3.62300 3.76314 3.78596 3.85436 4.03467 4.07374 4.08561 4.15317 4.20680 4.24439 4.41050 4.43560 4.50109 4.58754 4.65009 4.70064 4.73363 4.76222 4.79587 4.89158 4.91275 4.93770 4.97902 5.02991 5.09504 5.26773 5.38317 5.40392 5.99281 6.06470 6.35494 6.82340 6.93635 7.96210 8.27851 Molecular weight = 301.18amu Principal moments of inertia in cm(-1) A = 0.030730 B = 0.003044 C = 0.002981 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 910.943497 B = 9196.792484 C = 9389.906445 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.734 6.734 2 C 0.459 3.541 3 O -0.752 6.752 4 C -0.157 4.157 5 C -0.098 4.098 6 C 0.091 3.909 7 C -0.134 4.134 8 C -0.138 4.138 9 C 0.526 3.474 10 O -0.563 6.563 11 N -0.609 5.609 12 C 0.077 3.923 13 C -0.112 4.112 14 C -0.172 4.172 15 C 0.363 3.637 16 O -0.712 6.712 17 O -0.798 6.798 18 C -0.207 4.207 19 C 0.152 3.848 20 C 0.060 3.940 21 O -0.389 6.389 22 H 0.074 0.926 23 H 0.078 0.922 24 H 0.057 0.943 25 H 0.039 0.961 26 H 0.101 0.899 27 H 0.101 0.899 28 H 0.064 0.936 29 H 0.155 0.845 30 H 0.114 0.886 31 H 0.109 0.891 32 H 0.112 0.888 33 H 0.145 0.855 34 H 0.128 0.872 35 H 0.099 0.901 36 H 0.181 0.819 37 H 0.333 0.667 38 H 0.303 0.697 39 H 0.085 0.915 40 H 0.122 0.878 41 H 0.148 0.852 42 H 0.111 0.889 43 H 0.048 0.952 44 H 0.139 0.861 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.623 -28.347 12.967 32.343 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 O -0.652 6.652 2 C 0.300 3.700 3 O -0.672 6.672 4 C -0.196 4.196 5 C -0.136 4.136 6 C 0.034 3.966 7 C -0.172 4.172 8 C -0.159 4.159 9 C 0.315 3.685 10 O -0.441 6.441 11 N -0.342 5.342 12 C -0.043 4.043 13 C -0.149 4.149 14 C -0.209 4.209 15 C 0.341 3.659 16 O -0.544 6.544 17 O -0.625 6.625 18 C -0.245 4.245 19 C 0.029 3.971 20 C -0.017 4.017 21 O -0.308 6.308 22 H 0.093 0.907 23 H 0.097 0.903 24 H 0.076 0.924 25 H 0.057 0.943 26 H 0.119 0.881 27 H 0.119 0.881 28 H 0.083 0.917 29 H 0.172 0.828 30 H 0.132 0.868 31 H 0.127 0.873 32 H 0.130 0.870 33 H 0.163 0.837 34 H 0.146 0.854 35 H 0.118 0.882 36 H 0.198 0.802 37 H 0.167 0.833 38 H 0.134 0.866 39 H 0.103 0.897 40 H 0.140 0.860 41 H 0.166 0.834 42 H 0.129 0.871 43 H 0.066 0.934 44 H 0.156 0.844 Dipole moment (debyes) X Y Z Total from point charges 7.683 -27.801 13.626 31.900 hybrid contribution -0.748 -0.342 -1.604 1.802 sum 6.935 -28.143 12.023 31.380 Atomic orbital electron populations 1.90545 1.20056 1.91786 1.62842 1.19603 0.86439 0.89119 0.74850 1.90557 1.74595 1.38066 1.63989 1.22088 0.99383 0.95685 1.02468 1.21543 0.97025 0.93773 1.01221 1.22803 0.93406 0.92910 0.87490 1.23040 0.98983 0.93498 1.01668 1.23088 0.98299 0.96436 0.98029 1.20569 0.89032 0.80866 0.78047 1.90780 1.22041 1.71700 1.59554 1.48007 1.09600 1.31222 1.45344 1.22858 0.78166 0.98077 1.05213 1.21881 1.04437 0.92114 0.96476 1.22597 0.93277 1.01409 1.03604 1.31540 0.95949 0.57616 0.80771 1.93293 1.81710 1.41068 1.38370 1.94142 1.76980 1.39084 1.52330 1.22675 1.00376 0.96158 1.05284 1.21485 0.94398 0.85781 0.95481 1.23646 1.00041 0.84786 0.93183 1.88490 1.60731 1.47843 1.33761 0.90736 0.90343 0.92383 0.94262 0.88135 0.88083 0.91706 0.82805 0.86760 0.87313 0.86961 0.83692 0.85433 0.88210 0.80173 0.83317 0.86619 0.89680 0.86013 0.83425 0.87063 0.93388 0.84372 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 O -0.73 -54.75 16.88 19.05 0.32 -54.43 16 2 C 0.46 31.83 8.05 71.24 0.57 32.40 16 3 O -0.75 -57.53 18.00 19.02 0.34 -57.19 16 4 C -0.16 -8.00 5.69 29.85 0.17 -7.83 16 5 C -0.10 -4.16 4.07 30.59 0.12 -4.03 16 6 C 0.09 2.59 3.51 31.06 0.11 2.70 16 7 C -0.13 -3.04 5.70 31.86 0.18 -2.86 16 8 C -0.14 -1.73 2.41 -10.08 -0.02 -1.75 16 9 C 0.53 6.86 6.99 87.65 0.61 7.48 16 10 O -0.56 -13.40 15.14 -3.04 -0.05 -13.44 16 11 N -0.61 -1.44 2.24 -818.18 -1.83 -3.27 16 12 C 0.08 -0.48 4.94 86.49 0.43 -0.05 16 13 C -0.11 1.10 5.71 30.23 0.17 1.27 16 14 C -0.17 0.18 3.85 29.76 0.11 0.30 16 15 C 0.36 1.89 4.82 28.61 0.14 2.03 16 16 O -0.71 -23.53 17.78 -127.47 -2.27 -25.80 16 17 O -0.80 -27.51 17.50 -127.47 -2.23 -29.74 16 18 C -0.21 -1.26 5.74 29.39 0.17 -1.09 16 19 C 0.15 0.13 5.38 87.37 0.47 0.60 16 20 C 0.06 0.87 6.57 72.65 0.48 1.35 16 21 O -0.39 -10.28 10.65 -148.98 -1.59 -11.86 16 22 H 0.07 3.63 7.90 -2.38 -0.02 3.61 16 23 H 0.08 3.62 8.14 -2.39 -0.02 3.60 16 24 H 0.06 2.58 8.10 -2.38 -0.02 2.56 16 25 H 0.04 1.83 8.10 -2.39 -0.02 1.81 16 26 H 0.10 2.51 8.14 -2.38 -0.02 2.49 16 27 H 0.10 1.98 8.14 -2.38 -0.02 1.96 16 28 H 0.06 1.91 7.06 -2.39 -0.02 1.89 16 29 H 0.15 0.74 7.22 -2.39 -0.02 0.72 16 30 H 0.11 -1.12 8.14 -2.38 -0.02 -1.13 16 31 H 0.11 -0.74 4.96 -2.39 -0.01 -0.75 16 32 H 0.11 -1.60 7.32 -2.39 -0.02 -1.62 16 33 H 0.15 -1.93 8.14 -2.39 -0.02 -1.95 16 34 H 0.13 0.14 7.76 -2.38 -0.02 0.12 16 35 H 0.10 0.09 7.36 -2.39 -0.02 0.07 16 36 H 0.18 -0.64 7.35 -2.39 -0.02 -0.65 16 37 H 0.33 11.14 9.20 -74.05 -0.68 10.46 16 38 H 0.30 7.71 7.46 -74.06 -0.55 7.16 16 39 H 0.08 1.08 8.14 -2.39 -0.02 1.07 16 40 H 0.12 0.96 8.14 -2.39 -0.02 0.94 16 41 H 0.15 -1.29 8.06 -2.39 -0.02 -1.31 16 42 H 0.11 0.65 7.30 -2.39 -0.02 0.63 16 43 H 0.05 0.85 8.02 -2.39 -0.02 0.83 16 44 H 0.14 0.62 6.74 -2.39 -0.02 0.60 16 Total: -1.00 -126.93 348.55 -5.20 -132.14 By element: Atomic # 1 Polarization: 34.70 SS G_CDS: -1.62 Total: 33.08 kcal Atomic # 6 Polarization: 26.80 SS G_CDS: 3.72 Total: 30.52 kcal Atomic # 7 Polarization: -1.44 SS G_CDS: -1.83 Total: -3.27 kcal Atomic # 8 Polarization: -187.00 SS G_CDS: -5.47 Total: -192.46 kcal Total: -126.93 -5.20 -132.14 kcal The number of atoms in the molecule is 44 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. REAL300009850729.mol2 45 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 -59.842 kcal (2) G-P(sol) polarization free energy of solvation -126.935 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -186.777 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.201 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -132.135 kcal (6) G-S(sol) free energy of system = (1) + (5) -191.978 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.02 seconds