Wall clock time and date at job start Mon Jan 13 2020 22:23:20 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 1.21924 * 119.99829 * 2 1 4 4 C 1.50701 * 120.00214 * 180.02562 * 2 1 3 5 5 C 1.53008 * 109.46877 * 0.02562 * 4 2 1 6 6 C 1.52994 * 109.46964 * 180.02562 * 5 4 2 7 7 C 1.52994 * 109.47081 * 179.97438 * 6 5 4 8 8 C 1.50703 * 109.47526 * 179.97438 * 7 6 5 9 9 O 1.21282 * 119.99533 * 359.97438 * 8 7 6 10 10 N 1.34773 * 120.00147 * 179.97438 * 8 7 6 11 11 C 1.46898 * 120.47157 * 180.02562 * 10 8 7 12 12 C 1.53317 * 108.76554 * 124.53747 * 11 10 8 13 13 C 1.52764 * 109.09965 * 52.53790 * 12 11 10 14 14 C 1.53417 * 113.47877 * 73.23466 * 13 12 11 15 15 C 1.53839 * 86.97336 * 89.37329 * 14 13 12 16 16 C 1.53004 * 113.60349 * 139.71757 * 15 14 13 17 Xx 1.56998 * 109.47061 * 175.00029 * 16 15 14 18 17 O 1.42005 * 120.00181 * 0.02562 * 17 16 15 19 18 O 1.42000 * 120.00301 * 180.02562 * 17 16 15 20 19 C 1.53394 * 113.52700 * 171.07037 * 13 12 11 21 20 C 1.52752 * 113.00297 * 302.21323 * 13 12 11 22 21 C 1.46875 * 120.47915 * 0.02562 * 10 8 7 23 22 H 1.09000 * 109.47276 * 239.99824 * 4 2 1 24 23 H 1.08998 * 109.47031 * 119.99641 * 4 2 1 25 24 H 1.09003 * 109.46810 * 59.99800 * 5 4 2 26 25 H 1.09002 * 109.46392 * 300.00069 * 5 4 2 27 26 H 1.09000 * 109.47495 * 59.99626 * 6 5 4 28 27 H 1.09008 * 109.47170 * 299.99859 * 6 5 4 29 28 H 1.09003 * 109.47228 * 60.00035 * 7 6 5 30 29 H 1.08999 * 109.47256 * 299.99853 * 7 6 5 31 30 H 1.08999 * 109.58629 * 4.75312 * 11 10 8 32 31 H 1.09005 * 109.70245 * 244.39217 * 11 10 8 33 32 H 1.09001 * 109.53464 * 292.65094 * 12 11 10 34 33 H 1.09003 * 109.52900 * 172.42207 * 12 11 10 35 34 H 1.09002 * 113.63234 * 334.84914 * 14 13 12 36 35 H 1.09001 * 113.62943 * 203.89420 * 14 13 12 37 36 H 1.08994 * 113.60544 * 270.50675 * 15 14 13 38 37 H 1.09006 * 109.47053 * 55.00365 * 16 15 14 39 38 H 1.08997 * 109.47419 * 294.99980 * 16 15 14 40 39 H 0.96705 * 113.99700 * 359.97438 * 18 17 16 41 40 H 0.96694 * 114.00620 * 180.02562 * 19 17 16 42 41 H 1.08996 * 113.63507 * 156.14584 * 20 13 12 43 42 H 1.09008 * 113.62914 * 25.18839 * 20 13 12 44 43 H 1.09002 * 109.53422 * 177.66297 * 21 13 12 45 44 H 1.09002 * 109.53782 * 297.89274 * 21 13 12 46 45 H 1.09011 * 109.58537 * 355.24290 * 22 10 8 47 46 H 1.08993 * 109.59081 * 115.52367 * 22 10 8 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 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 6 0.9785 -2.4681 -0.0017 6 6 1.7435 -3.7930 -0.0017 7 6 0.7493 -4.9559 -0.0022 8 6 1.5027 -6.2611 -0.0028 9 8 2.7155 -6.2610 -0.0033 10 7 0.8288 -7.4282 -0.0028 11 6 1.5528 -8.7064 -0.0028 12 6 1.0797 -9.5412 1.1930 13 6 -0.4449 -9.6341 1.1660 14 6 -0.9812 -10.5636 0.0696 15 6 -0.8823 -11.7018 1.0998 16 6 -2.0620 -12.6750 1.0527 17 8 -0.6070 -13.8959 2.8144 18 8 -2.7619 -14.8989 2.1820 19 6 -1.0163 -10.6237 2.1892 20 6 -1.1267 -8.2674 1.1926 21 6 -0.6399 -7.4405 -0.0028 22 1 2.5995 -1.3632 0.8893 23 1 2.5994 -1.3624 -0.8906 24 1 0.3521 -2.4096 -0.8920 25 1 0.3515 -2.4108 0.8881 26 1 2.3696 -3.8511 0.8887 27 1 2.3708 -3.8504 -0.8913 28 1 0.1229 -4.8981 -0.8924 29 1 0.1223 -4.8983 0.8876 30 1 2.6233 -8.5200 0.0823 31 1 1.3479 -9.2448 -0.9282 32 1 1.3994 -9.0644 2.1196 33 1 1.5070 -10.5420 1.1306 34 1 -0.3029 -10.6791 -0.7757 35 1 -2.0032 -10.3367 -0.2341 36 1 0.0834 -12.2072 1.1005 37 1 -2.1698 -13.0666 0.0412 38 1 -2.9750 -12.1534 1.3397 39 1 -0.0155 -13.1476 2.6549 40 1 -2.5143 -15.5839 2.8179 41 1 -2.0479 -10.4135 2.4714 42 1 -0.3660 -10.7878 3.0486 43 1 -2.2071 -8.3979 1.1297 44 1 -0.8741 -7.7520 2.1192 45 1 -1.0138 -6.4200 0.0824 46 1 -1.0016 -7.8859 -0.9294 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 REAL300009850789.mol2 47 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 22:23:20 Heat of formation + Delta-G solvation = -129.964684 kcal Electronic energy + Delta-G solvation = -26538.861162 eV Core-core repulsion = 22467.721131 eV Total energy + Delta-G solvation = -4071.140031 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 299.196 amu Computer time = 1.22 seconds Orbital eigenvalues (eV) -41.96704 -40.52791 -39.71438 -37.20319 -36.10090 -34.86860 -33.24425 -32.72616 -32.59090 -32.23249 -31.18307 -28.77905 -26.94130 -26.42974 -24.69697 -24.02938 -22.24457 -21.65056 -20.43373 -19.91440 -18.88423 -17.91742 -17.13004 -16.87759 -16.73646 -16.35432 -16.29471 -15.81643 -15.79495 -15.51600 -15.37784 -15.32694 -14.93175 -14.74159 -14.63047 -14.21536 -13.97872 -13.46364 -13.41071 -13.34242 -13.13452 -12.99526 -12.53455 -12.35567 -12.28208 -12.18431 -12.11045 -11.96030 -11.49328 -11.42929 -11.33738 -11.18730 -11.13001 -10.87371 -10.71129 -10.38999 -10.30779 -9.85544 -9.57430 -9.57269 -6.59047 -1.82619 1.63768 2.04686 2.88288 3.00603 3.11105 3.23747 3.44928 3.52992 3.60650 3.76825 3.88184 3.88708 3.97452 4.05345 4.14763 4.22136 4.29752 4.43976 4.45668 4.46658 4.56164 4.56953 4.68334 4.69974 4.72613 4.78763 4.82872 4.89266 4.90839 4.92636 4.96699 5.00709 5.11883 5.14501 5.15548 5.17544 5.37543 5.37856 5.43193 5.52026 5.66563 6.39709 6.40196 6.87264 7.20820 7.96718 8.29056 Molecular weight = 299.20amu Principal moments of inertia in cm(-1) A = 0.036795 B = 0.002350 C = 0.002279 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 760.790195 B =11911.357437 C =12283.832760 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.727 6.727 2 C 0.462 3.538 3 O -0.754 6.754 4 C -0.171 4.171 5 C -0.081 4.081 6 C -0.094 4.094 7 C -0.131 4.131 8 C 0.511 3.489 9 O -0.590 6.590 10 N -0.609 5.609 11 C 0.108 3.892 12 C -0.109 4.109 13 C -0.075 4.075 14 C -0.079 4.079 15 C -0.177 4.177 16 C 0.361 3.639 17 O -0.784 6.784 18 O -0.720 6.720 19 C -0.131 4.131 20 C -0.117 4.117 21 C 0.095 3.905 22 H 0.070 0.930 23 H 0.071 0.929 24 H 0.056 0.944 25 H 0.054 0.946 26 H 0.054 0.946 27 H 0.057 0.943 28 H 0.116 0.884 29 H 0.112 0.888 30 H 0.061 0.939 31 H 0.093 0.907 32 H 0.050 0.950 33 H 0.092 0.908 34 H 0.108 0.892 35 H 0.138 0.862 36 H 0.134 0.866 37 H 0.183 0.817 38 H 0.180 0.820 39 H 0.309 0.691 40 H 0.335 0.665 41 H 0.116 0.884 42 H 0.064 0.936 43 H 0.114 0.886 44 H 0.056 0.944 45 H 0.092 0.908 46 H 0.100 0.900 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.518 -31.760 -3.804 33.373 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 -0.645 6.645 2 C 0.302 3.698 3 O -0.674 6.674 4 C -0.210 4.210 5 C -0.119 4.119 6 C -0.132 4.132 7 C -0.171 4.171 8 C 0.300 3.700 9 O -0.471 6.471 10 N -0.342 5.342 11 C -0.014 4.014 12 C -0.148 4.148 13 C -0.076 4.076 14 C -0.116 4.116 15 C -0.195 4.195 16 C 0.321 3.679 17 O -0.613 6.613 18 O -0.552 6.552 19 C -0.169 4.169 20 C -0.155 4.155 21 C -0.027 4.027 22 H 0.088 0.912 23 H 0.090 0.910 24 H 0.075 0.925 25 H 0.073 0.927 26 H 0.073 0.927 27 H 0.076 0.924 28 H 0.134 0.866 29 H 0.130 0.870 30 H 0.079 0.921 31 H 0.111 0.889 32 H 0.069 0.931 33 H 0.111 0.889 34 H 0.126 0.874 35 H 0.156 0.844 36 H 0.152 0.848 37 H 0.200 0.800 38 H 0.197 0.803 39 H 0.141 0.859 40 H 0.169 0.831 41 H 0.134 0.866 42 H 0.083 0.917 43 H 0.132 0.868 44 H 0.075 0.925 45 H 0.111 0.889 46 H 0.118 0.882 Dipole moment (debyes) X Y Z Total from point charges -9.770 -31.460 -4.201 33.209 hybrid contribution 1.357 -0.133 1.104 1.755 sum -8.412 -31.593 -3.098 32.841 Atomic orbital electron populations 1.90528 1.19606 1.91698 1.62671 1.19492 0.86506 0.88841 0.74933 1.90565 1.74683 1.38067 1.64044 1.22250 0.99884 0.96767 1.02098 1.21111 0.96775 0.92092 1.01898 1.21258 0.97448 0.92333 1.02133 1.21675 0.99050 0.90135 1.06198 1.21068 0.87502 0.86674 0.74707 1.90678 1.16339 1.88030 1.52032 1.48194 1.08327 1.05063 1.72613 1.21644 0.96844 0.83374 0.99556 1.21697 0.94730 1.00704 0.97622 1.21384 0.94313 0.94516 0.97352 1.23379 1.05934 0.86834 0.95409 1.24265 1.00860 0.92759 1.01601 1.33087 1.00235 0.58935 0.75661 1.94144 1.46495 1.45259 1.75416 1.93238 1.50225 1.47224 1.64528 1.23376 1.03817 0.93099 0.96567 1.21906 1.01810 0.93876 0.97876 1.22125 0.77169 1.02996 1.00364 0.91168 0.91038 0.92529 0.92739 0.92714 0.92423 0.86636 0.87040 0.92051 0.88897 0.93091 0.88922 0.87354 0.84442 0.84840 0.79950 0.80286 0.85890 0.83126 0.86586 0.91677 0.86765 0.92549 0.88923 0.88196 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 -52.31 16.88 19.05 0.32 -51.99 16 2 C 0.46 31.50 8.05 71.24 0.57 32.07 16 3 O -0.75 -57.30 18.00 19.04 0.34 -56.95 16 4 C -0.17 -8.70 5.78 29.85 0.17 -8.52 16 5 C -0.08 -3.28 4.50 30.60 0.14 -3.14 16 6 C -0.09 -2.95 4.50 30.59 0.14 -2.82 16 7 C -0.13 -2.83 4.04 29.85 0.12 -2.71 16 8 C 0.51 11.60 7.69 87.66 0.67 12.27 16 9 O -0.59 -19.21 15.37 -3.04 -0.05 -19.26 16 10 N -0.61 -7.83 2.94 -818.66 -2.41 -10.23 16 11 C 0.11 1.10 6.29 86.41 0.54 1.64 16 12 C -0.11 -0.60 5.20 30.62 0.16 -0.44 16 13 C -0.08 0.09 0.76 -52.07 -0.04 0.05 16 14 C -0.08 0.70 6.42 31.02 0.20 0.90 16 15 C -0.18 0.81 2.50 -10.22 -0.03 0.79 16 16 C 0.36 -1.37 9.53 71.98 0.69 -0.68 16 17 O -0.78 -22.98 17.75 -127.47 -2.26 -25.24 16 18 O -0.72 -21.10 17.78 -127.47 -2.27 -23.37 16 19 C -0.13 0.15 6.63 31.01 0.21 0.35 16 20 C -0.12 -0.04 5.25 30.61 0.16 0.12 16 21 C 0.09 0.38 6.21 86.41 0.54 0.92 16 22 H 0.07 3.38 8.14 -2.39 -0.02 3.36 16 23 H 0.07 3.42 8.14 -2.39 -0.02 3.40 16 24 H 0.06 2.31 8.10 -2.39 -0.02 2.29 16 25 H 0.05 2.25 8.10 -2.39 -0.02 2.23 16 26 H 0.05 1.82 8.10 -2.39 -0.02 1.80 16 27 H 0.06 1.89 8.10 -2.38 -0.02 1.87 16 28 H 0.12 1.98 7.90 -2.39 -0.02 1.96 16 29 H 0.11 1.99 7.72 -2.39 -0.02 1.98 16 30 H 0.06 1.09 6.98 -2.39 -0.02 1.07 16 31 H 0.09 0.45 7.42 -2.38 -0.02 0.43 16 32 H 0.05 0.57 8.14 -2.39 -0.02 0.55 16 33 H 0.09 0.27 7.31 -2.39 -0.02 0.25 16 34 H 0.11 -1.01 7.32 -2.39 -0.02 -1.03 16 35 H 0.14 -2.10 8.03 -2.39 -0.02 -2.12 16 36 H 0.13 -0.19 6.35 -2.39 -0.02 -0.21 16 37 H 0.18 -2.21 8.14 -2.38 -0.02 -2.23 16 38 H 0.18 -2.07 7.84 -2.39 -0.02 -2.09 16 39 H 0.31 6.12 6.29 -74.05 -0.47 5.65 16 40 H 0.33 10.05 9.20 -74.06 -0.68 9.37 16 41 H 0.12 -0.53 7.85 -2.39 -0.02 -0.54 16 42 H 0.06 0.32 8.09 -2.38 -0.02 0.30 16 43 H 0.11 -0.63 8.12 -2.39 -0.02 -0.65 16 44 H 0.06 0.31 8.14 -2.39 -0.02 0.29 16 45 H 0.09 0.46 5.89 -2.38 -0.01 0.44 16 46 H 0.10 -0.11 8.06 -2.39 -0.02 -0.13 16 Total: -1.00 -124.37 365.55 -3.65 -128.02 By element: Atomic # 1 Polarization: 29.81 SS G_CDS: -1.57 Total: 28.24 kcal Atomic # 6 Polarization: 26.55 SS G_CDS: 4.24 Total: 30.79 kcal Atomic # 7 Polarization: -7.83 SS G_CDS: -2.41 Total: -10.23 kcal Atomic # 8 Polarization: -172.90 SS G_CDS: -3.91 Total: -176.81 kcal Total: -124.37 -3.65 -128.02 kcal The number of atoms in the molecule is 46 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. REAL300009850789.mol2 47 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 -1.944 kcal (2) G-P(sol) polarization free energy of solvation -124.369 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -126.313 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.651 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -128.021 kcal (6) G-S(sol) free energy of system = (1) + (5) -129.965 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.22 seconds