Wall clock time and date at job start Mon Jan 13 2020 22:29:23 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 O 1.42900 * 1 3 3 C 1.42904 * 113.99868 * 2 1 4 4 C 1.52998 * 109.47243 * 60.00196 * 3 2 1 5 5 C 1.50703 * 109.47258 * 300.00019 * 3 2 1 6 6 O 1.21917 * 119.99769 * 353.12451 * 5 3 2 7 7 O 1.21923 * 119.99582 * 173.12338 * 5 3 2 8 8 C 1.50701 * 109.47199 * 179.97438 * 3 2 1 9 9 O 1.21278 * 120.00577 * 232.89816 * 8 3 2 10 10 N 1.34786 * 119.99649 * 52.89911 * 8 3 2 11 11 C 1.46891 * 120.47302 * 175.50507 * 10 8 3 12 12 C 1.53324 * 108.76290 * 124.54130 * 11 10 8 13 13 C 1.52754 * 109.10166 * 52.53850 * 12 11 10 14 14 C 1.53412 * 113.47917 * 73.23310 * 13 12 11 15 15 C 1.53838 * 86.97378 * 89.37698 * 14 13 12 16 16 C 1.52993 * 113.60715 * 139.72242 * 15 14 13 17 Xx 1.57005 * 109.47146 * 175.00108 * 16 15 14 18 17 O 1.42004 * 119.99979 * 239.99797 * 17 16 15 19 18 O 1.42001 * 120.00114 * 60.00001 * 17 16 15 20 19 C 1.53391 * 113.52622 * 171.07395 * 13 12 11 21 20 C 1.52759 * 113.00505 * 302.21891 * 13 12 11 22 21 C 1.46879 * 120.47320 * 355.53103 * 10 8 3 23 22 H 1.09002 * 109.46826 * 59.99413 * 1 2 3 24 23 H 1.08995 * 109.46792 * 180.02562 * 1 2 3 25 24 H 1.09001 * 109.47152 * 299.99991 * 1 2 3 26 25 H 1.08999 * 109.47224 * 174.44234 * 4 3 2 27 26 H 1.09000 * 109.46908 * 294.44287 * 4 3 2 28 27 H 1.09004 * 109.46992 * 54.43830 * 4 3 2 29 28 H 1.08998 * 109.58424 * 4.75714 * 11 10 8 30 29 H 1.09000 * 109.70367 * 244.39720 * 11 10 8 31 30 H 1.09000 * 109.52875 * 292.64878 * 12 11 10 32 31 H 1.08996 * 109.59060 * 172.46298 * 12 11 10 33 32 H 1.09006 * 113.63694 * 334.85455 * 14 13 12 34 33 H 1.09004 * 113.63519 * 203.89882 * 14 13 12 35 34 H 1.09008 * 113.60475 * 270.51050 * 15 14 13 36 35 H 1.09000 * 109.47607 * 55.00359 * 16 15 14 37 36 H 1.08998 * 109.47469 * 294.99530 * 16 15 14 38 37 H 0.96699 * 114.00088 * 180.02562 * 18 17 16 39 38 H 0.96703 * 113.99836 * 359.97438 * 19 17 16 40 39 H 1.08999 * 113.62821 * 156.14873 * 20 13 12 41 40 H 1.08996 * 113.63526 * 25.18626 * 20 13 12 42 41 H 1.08993 * 109.53319 * 177.66741 * 21 13 12 43 42 H 1.09002 * 109.53290 * 297.88921 * 21 13 12 44 43 H 1.08995 * 109.58803 * 355.24115 * 22 10 8 45 44 H 1.08998 * 109.58736 * 115.52412 * 22 10 8 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 8 1.4290 0.0000 0.0000 3 6 2.0102 1.3055 0.0000 4 6 1.5588 2.0648 1.2492 5 6 1.5655 2.0534 -1.2305 6 8 0.9241 1.4796 -2.0940 7 8 1.8473 3.2323 -1.3623 8 6 3.5125 1.1866 0.0006 9 8 4.1668 1.7704 0.8384 10 7 4.1291 0.4313 -0.9300 11 6 5.5956 0.3860 -1.0005 12 6 6.0491 -1.0755 -0.9037 13 6 5.3017 -1.9011 -1.9493 14 6 5.7857 -1.6534 -3.3838 15 6 6.8028 -2.7834 -3.1489 16 6 6.9822 -3.7069 -4.3555 17 8 9.2772 -4.7834 -4.8893 18 8 8.0108 -5.6308 -2.9586 19 6 5.8310 -3.3338 -2.0908 20 6 3.7837 -1.8239 -1.7973 21 6 3.3442 -0.3578 -1.8884 22 1 -0.3633 0.5139 -0.8900 23 1 -0.3633 -1.0276 0.0005 24 1 -0.3633 0.5138 0.8900 25 1 2.0783 3.0216 1.3004 26 1 0.4836 2.2372 1.2009 27 1 1.7929 1.4763 2.1364 28 1 6.0189 0.9556 -0.1733 29 1 5.9313 0.8109 -1.9465 30 1 5.8273 -1.4606 0.0915 31 1 7.1215 -1.1384 -1.0882 32 1 6.2447 -0.6752 -3.5274 33 1 5.0397 -1.8878 -4.1433 34 1 7.7506 -2.4385 -2.7355 35 1 7.2465 -3.1138 -5.2309 36 1 6.0512 -4.2409 -4.5459 37 1 9.9259 -5.4512 -4.6282 38 1 7.1939 -5.5261 -2.4519 39 1 5.0975 -4.0328 -2.4928 40 1 6.3265 -3.7072 -1.1946 41 1 3.3081 -2.3970 -2.5931 42 1 3.4930 -2.2319 -0.8292 43 1 2.2845 -0.2782 -1.6461 44 1 3.5172 0.0157 -2.8977 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 REAL300009850807.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 22:29:23 Heat of formation + Delta-G solvation = -140.085304 kcal Electronic energy + Delta-G solvation = -29113.983708 eV Core-core repulsion = 24879.260241 eV Total energy + Delta-G solvation = -4234.723467 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 = 2.16 seconds Orbital eigenvalues (eV) -42.20243 -41.21184 -39.57129 -38.01956 -37.22269 -35.01612 -33.07699 -32.68227 -32.53316 -32.34262 -31.86990 -28.92268 -27.97969 -26.94977 -25.64559 -24.69196 -24.03165 -22.10563 -21.19271 -20.06484 -19.21788 -18.32256 -17.72438 -17.46306 -16.69276 -16.43732 -15.99045 -15.91412 -15.65498 -15.50423 -15.41459 -15.38016 -15.08547 -14.81878 -14.68930 -14.50836 -14.11516 -13.96231 -13.69540 -13.44597 -13.37432 -13.24756 -13.11610 -12.91173 -12.37736 -12.29977 -12.26432 -12.13802 -11.46422 -11.42760 -11.36288 -11.17663 -11.14336 -10.85818 -10.66368 -10.32557 -10.23998 -9.85094 -9.64843 -9.28344 -6.55106 -1.83388 1.33594 1.94500 2.67374 2.91015 3.01907 3.12024 3.23389 3.45325 3.56562 3.64584 3.77705 3.83752 3.90544 3.99007 4.05511 4.15362 4.26459 4.42434 4.43824 4.48308 4.55711 4.58863 4.65636 4.67217 4.70488 4.73616 4.77143 4.83472 4.96071 4.99505 5.05565 5.06707 5.14356 5.14945 5.20914 5.35594 5.42797 5.69649 5.99866 6.25930 6.44601 6.92824 7.02078 7.80864 8.17443 Molecular weight = 301.18amu Principal moments of inertia in cm(-1) A = 0.025912 B = 0.003978 C = 0.003893 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1080.301572 B = 7037.631188 C = 7190.080773 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.016 3.984 2 O -0.360 6.360 3 C 0.032 3.968 4 C -0.137 4.137 5 C 0.482 3.518 6 O -0.682 6.682 7 O -0.725 6.725 8 C 0.542 3.458 9 O -0.575 6.575 10 N -0.595 5.595 11 C 0.101 3.899 12 C -0.100 4.100 13 C -0.081 4.081 14 C -0.087 4.087 15 C -0.167 4.167 16 C 0.357 3.643 17 O -0.721 6.721 18 O -0.773 6.773 19 C -0.120 4.120 20 C -0.098 4.098 21 C 0.083 3.917 22 H 0.045 0.955 23 H 0.116 0.884 24 H 0.042 0.958 25 H 0.054 0.946 26 H 0.065 0.935 27 H 0.077 0.923 28 H 0.070 0.930 29 H 0.080 0.920 30 H 0.061 0.939 31 H 0.102 0.898 32 H 0.096 0.904 33 H 0.131 0.869 34 H 0.130 0.870 35 H 0.174 0.826 36 H 0.188 0.812 37 H 0.333 0.667 38 H 0.312 0.688 39 H 0.125 0.875 40 H 0.078 0.922 41 H 0.109 0.891 42 H 0.062 0.938 43 H 0.103 0.897 44 H 0.056 0.944 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.019 -11.621 -3.185 12.422 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 -0.080 4.080 2 O -0.280 6.280 3 C -0.013 4.013 4 C -0.195 4.195 5 C 0.319 3.681 6 O -0.598 6.598 7 O -0.642 6.642 8 C 0.329 3.671 9 O -0.456 6.456 10 N -0.327 5.327 11 C -0.021 4.021 12 C -0.138 4.138 13 C -0.082 4.082 14 C -0.124 4.124 15 C -0.184 4.184 16 C 0.317 3.683 17 O -0.553 6.553 18 O -0.601 6.601 19 C -0.157 4.157 20 C -0.136 4.136 21 C -0.038 4.038 22 H 0.064 0.936 23 H 0.134 0.866 24 H 0.060 0.940 25 H 0.073 0.927 26 H 0.084 0.916 27 H 0.096 0.904 28 H 0.088 0.912 29 H 0.099 0.901 30 H 0.080 0.920 31 H 0.120 0.880 32 H 0.115 0.885 33 H 0.149 0.851 34 H 0.148 0.852 35 H 0.191 0.809 36 H 0.205 0.795 37 H 0.167 0.833 38 H 0.144 0.856 39 H 0.143 0.857 40 H 0.096 0.904 41 H 0.127 0.873 42 H 0.081 0.919 43 H 0.120 0.880 44 H 0.074 0.926 Dipole moment (debyes) X Y Z Total from point charges 3.468 -10.833 -3.723 11.968 hybrid contribution 0.142 0.115 1.048 1.064 sum 3.610 -10.718 -2.675 11.621 Atomic orbital electron populations 1.23070 0.80004 1.04049 1.00828 1.87738 1.21661 1.23940 1.94617 1.22692 0.91496 0.86987 1.00129 1.21823 1.01182 1.00494 0.95968 1.18812 0.79151 0.85308 0.84871 1.90567 1.49516 1.73537 1.46192 1.90669 1.67377 1.22705 1.83474 1.19984 0.88591 0.77902 0.80575 1.90551 1.66815 1.48375 1.39810 1.48040 1.07729 1.44732 1.32174 1.21810 0.78514 0.98977 1.02761 1.21653 1.00795 0.92178 0.99203 1.21445 0.94742 0.96973 0.94998 1.23335 0.95456 0.95828 0.97775 1.23981 1.01289 0.96098 0.97070 1.33004 0.64755 0.71563 0.98983 1.93278 1.44542 1.58813 1.58697 1.94110 1.39034 1.69498 1.57457 1.23351 0.97476 0.95453 0.99449 1.21761 0.94379 0.93696 1.03775 1.22362 0.98622 0.91846 0.90981 0.93599 0.86590 0.93960 0.92704 0.91630 0.90403 0.91157 0.90140 0.92028 0.87996 0.88523 0.85114 0.85217 0.80860 0.79511 0.83273 0.85602 0.85699 0.90360 0.87277 0.91935 0.87956 0.92567 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 0.02 0.59 10.15 113.37 1.15 1.74 16 2 O -0.36 -15.09 7.53 -130.09 -0.98 -16.07 16 3 C 0.03 1.56 0.63 -12.29 -0.01 1.56 16 4 C -0.14 -6.20 7.31 71.98 0.53 -5.68 16 5 C 0.48 28.84 5.49 71.24 0.39 29.23 16 6 O -0.68 -41.48 13.90 25.16 0.35 -41.13 16 7 O -0.72 -49.82 17.70 19.04 0.34 -49.48 16 8 C 0.54 25.63 6.69 87.66 0.59 26.21 16 9 O -0.57 -29.18 15.26 -3.02 -0.05 -29.22 16 10 N -0.60 -22.10 2.94 -818.61 -2.41 -24.51 16 11 C 0.10 2.82 6.29 86.41 0.54 3.36 16 12 C -0.10 -1.82 5.20 30.62 0.16 -1.67 16 13 C -0.08 -1.02 0.75 -52.07 -0.04 -1.06 16 14 C -0.09 -0.47 6.42 31.02 0.20 -0.27 16 15 C -0.17 -0.80 3.81 -10.23 -0.04 -0.84 16 16 C 0.36 1.25 8.89 71.98 0.64 1.89 16 17 O -0.72 -24.44 17.78 -127.47 -2.27 -26.71 16 18 O -0.77 -25.38 17.73 -127.47 -2.26 -27.64 16 19 C -0.12 -0.84 5.54 31.01 0.17 -0.67 16 20 C -0.10 -1.86 5.25 30.62 0.16 -1.70 16 21 C 0.08 2.69 5.30 86.41 0.46 3.15 16 22 H 0.05 2.01 5.66 -2.39 -0.01 1.99 16 23 H 0.12 3.19 8.14 -2.39 -0.02 3.17 16 24 H 0.04 1.42 6.54 -2.39 -0.02 1.40 16 25 H 0.05 2.70 7.81 -2.39 -0.02 2.68 16 26 H 0.06 2.77 6.85 -2.39 -0.02 2.75 16 27 H 0.08 3.10 8.14 -2.38 -0.02 3.08 16 28 H 0.07 2.28 6.97 -2.39 -0.02 2.26 16 29 H 0.08 1.95 7.42 -2.39 -0.02 1.93 16 30 H 0.06 1.32 8.14 -2.39 -0.02 1.30 16 31 H 0.10 1.34 7.30 -2.39 -0.02 1.32 16 32 H 0.10 0.66 7.33 -2.38 -0.02 0.64 16 33 H 0.13 0.00 8.03 -2.39 -0.02 -0.02 16 34 H 0.13 1.03 7.61 -2.38 -0.02 1.01 16 35 H 0.17 -0.44 8.14 -2.39 -0.02 -0.46 16 36 H 0.19 -1.15 7.84 -2.39 -0.02 -1.16 16 37 H 0.33 11.32 9.20 -74.06 -0.68 10.64 16 38 H 0.31 7.28 7.65 -74.06 -0.57 6.71 16 39 H 0.12 0.24 7.85 -2.39 -0.02 0.22 16 40 H 0.08 0.81 8.09 -2.39 -0.02 0.79 16 41 H 0.11 1.34 8.12 -2.39 -0.02 1.32 16 42 H 0.06 1.38 8.14 -2.39 -0.02 1.36 16 43 H 0.10 4.16 3.21 -2.39 -0.01 4.16 16 44 H 0.06 1.79 8.06 -2.39 -0.02 1.77 16 Total: -1.00 -106.64 342.81 -3.99 -110.63 By element: Atomic # 1 Polarization: 50.50 SS G_CDS: -1.62 Total: 48.88 kcal Atomic # 6 Polarization: 50.35 SS G_CDS: 4.90 Total: 55.25 kcal Atomic # 7 Polarization: -22.10 SS G_CDS: -2.41 Total: -24.51 kcal Atomic # 8 Polarization: -185.39 SS G_CDS: -4.87 Total: -190.26 kcal Total: -106.64 -3.99 -110.63 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. REAL300009850807.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 -29.451 kcal (2) G-P(sol) polarization free energy of solvation -106.641 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -136.093 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.993 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -110.634 kcal (6) G-S(sol) free energy of system = (1) + (5) -140.085 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.17 seconds