Wall clock time and date at job start Fri Jan 17 2020 00:18:56 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= 0 * 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 1.21922 * 119.99976 * 2 1 4 4 C 1.50703 * 119.99928 * 179.97438 * 2 1 3 5 5 O 1.42902 * 109.47166 * 0.02562 * 4 2 1 6 6 C 1.42898 * 113.99914 * 180.02562 * 5 4 2 7 7 C 1.53006 * 109.46742 * 209.99609 * 6 5 4 8 8 C 1.52991 * 109.46914 * 299.99573 * 7 6 5 9 9 C 1.52998 * 109.47229 * 299.99981 * 8 7 6 10 10 N 1.46903 * 109.46870 * 180.02562 * 9 8 7 11 11 H 1.00900 * 109.47306 * 55.00343 * 10 9 8 12 12 H 1.00895 * 109.47516 * 294.99700 * 10 9 8 13 13 C 1.46905 * 109.47105 * 175.00002 * 10 9 8 14 14 C 1.50704 * 109.47272 * 179.97438 * 13 10 9 15 15 C 1.38341 * 119.93722 * 269.72526 * 14 13 10 16 16 C 1.38397 * 120.24573 * 180.27392 * 15 14 13 17 17 C 1.37956 * 120.11656 * 0.02562 * 16 15 14 18 18 C 1.39405 * 119.87924 * 359.97438 * 17 16 15 19 Xx 1.56998 * 120.11985 * 179.97438 * 18 17 16 20 19 O 1.42006 * 119.99977 * 180.02562 * 19 18 17 21 20 O 1.41995 * 120.00218 * 0.02562 * 19 18 17 22 21 C 1.37995 * 119.93826 * 90.00119 * 14 13 10 23 22 C 1.52995 * 109.47103 * 60.00667 * 9 8 7 24 23 C 1.52998 * 109.47622 * 89.99493 * 6 5 4 25 24 H 1.09003 * 109.47307 * 239.99891 * 4 2 1 26 25 H 1.08997 * 109.46875 * 119.99895 * 4 2 1 27 26 H 1.09006 * 109.47088 * 329.99141 * 6 5 4 28 27 H 1.08998 * 109.46805 * 179.97438 * 7 6 5 29 28 H 1.09004 * 109.46948 * 59.99686 * 7 6 5 30 29 H 1.09009 * 109.46975 * 180.02562 * 8 7 6 31 30 H 1.09004 * 109.47560 * 60.00640 * 8 7 6 32 31 H 1.08997 * 109.47223 * 299.99899 * 9 8 7 33 32 H 1.09001 * 109.47135 * 60.00064 * 13 10 9 34 33 H 1.08998 * 109.46838 * 300.00245 * 13 10 9 35 34 H 1.08008 * 119.88202 * 0.25249 * 15 14 13 36 35 H 1.08001 * 119.94080 * 179.97438 * 16 15 14 37 36 H 1.07996 * 120.05550 * 180.02562 * 17 16 15 38 37 H 0.96697 * 114.00017 * 179.97438 * 20 19 18 39 38 H 0.96696 * 114.00238 * 180.02562 * 21 19 18 40 39 H 1.08000 * 120.05768 * 359.70313 * 22 14 13 41 40 H 1.08997 * 109.47709 * 59.99529 * 23 9 8 42 41 H 1.09001 * 109.46886 * 180.02562 * 23 9 8 43 42 H 1.09003 * 109.46916 * 179.97438 * 24 6 5 44 43 H 1.08996 * 109.46870 * 299.99995 * 24 6 5 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 1.9727 -1.3051 0.0006 5 8 1.0441 -2.3913 0.0005 6 6 1.6586 -3.6814 0.0016 7 6 0.7505 -4.6794 -0.7198 8 6 -0.5969 -4.7558 0.0007 9 6 -0.3785 -5.2156 1.4435 10 7 -1.6725 -5.2895 2.1351 11 1 -2.2989 -5.8844 1.6138 12 1 -2.0688 -4.3645 2.2068 13 6 -1.4772 -5.8443 3.4812 14 6 -2.8046 -5.9196 4.1909 15 6 -3.2421 -4.8505 4.9521 16 6 -4.4574 -4.9149 5.6111 17 6 -5.2391 -6.0474 5.5125 18 6 -4.8031 -7.1277 4.7468 19 8 -5.2410 -9.5186 3.8510 20 8 -6.9349 -8.4887 5.3067 21 6 -3.5786 -7.0571 4.0850 22 6 0.5294 -4.2175 2.1648 23 6 1.8771 -4.1411 1.4444 24 1 2.5994 -1.3625 0.8906 25 1 2.5993 -1.3632 -0.8894 26 1 2.6187 -3.6269 -0.5117 27 1 1.2195 -5.6634 -0.7193 28 1 0.5949 -4.3519 -1.7477 29 1 -1.2438 -5.4672 -0.5130 30 1 -1.0658 -3.7718 -0.0001 31 1 0.0902 -6.1996 1.4443 32 1 -0.8005 -5.2017 4.0444 33 1 -1.0490 -6.8437 3.4037 34 1 -2.6329 -3.9622 5.0326 35 1 -4.7940 -4.0776 6.2043 36 1 -6.1874 -6.0965 6.0268 37 1 -5.8524 -10.2677 3.8403 38 1 -7.4071 -9.3224 5.1763 39 1 -3.2362 -7.8910 3.4902 40 1 0.0607 -3.2335 2.1641 41 1 0.6854 -4.5453 3.1926 42 1 2.3455 -5.1254 1.4451 43 1 2.5240 -3.4301 1.9582 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018491459.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:18:56 Heat of formation + Delta-G solvation = -1.691780 kcal Electronic energy + Delta-G solvation = -25939.143214 eV Core-core repulsion = 21914.532731 eV Total energy + Delta-G solvation = -4024.610483 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 296.173 amu Computer time = 0.95 seconds Orbital eigenvalues (eV) -42.34488 -40.78639 -39.89863 -38.85318 -36.12679 -34.94854 -33.54717 -33.19995 -32.60528 -32.28783 -31.92938 -30.18599 -28.24883 -27.39081 -24.13227 -24.05863 -23.41234 -22.61640 -21.08006 -20.53345 -19.28181 -18.39538 -17.85816 -17.53500 -17.23417 -17.00435 -16.87305 -16.76495 -15.80877 -15.77298 -15.72339 -15.41118 -15.32158 -15.21042 -14.91427 -14.49125 -14.32452 -14.09926 -13.75780 -13.59825 -13.49819 -13.28017 -13.04839 -13.00919 -12.77967 -12.11096 -11.77028 -11.53482 -11.38258 -11.33426 -11.26567 -10.85298 -10.79290 -10.48886 -10.36943 -10.34048 -10.27099 -9.66776 -6.65451 -2.88973 -0.78235 -0.58764 1.06878 1.89821 2.49345 2.79069 2.83217 2.90024 2.90883 3.10963 3.27395 3.35256 3.39140 3.57444 3.68215 3.80842 3.91428 3.97822 4.01644 4.13409 4.16744 4.24985 4.31861 4.38143 4.43001 4.45474 4.50423 4.54895 4.56631 4.62544 4.72805 4.75507 4.81637 4.89982 4.97417 5.01769 5.08991 5.15347 5.29563 5.38469 5.43802 6.27965 6.35340 6.47153 7.90403 8.22907 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.713 6.713 2 C 0.469 3.531 3 O -0.745 6.745 4 C 0.031 3.969 5 O -0.366 6.366 6 C 0.045 3.955 7 C -0.109 4.109 8 C -0.142 4.142 9 C 0.061 3.939 10 N -0.499 5.499 11 H 0.445 0.555 12 H 0.439 0.561 13 C 0.051 3.949 14 C -0.075 4.075 15 C -0.053 4.053 16 C -0.055 4.055 17 C -0.101 4.101 18 C 0.303 3.697 19 O -0.733 6.733 20 O -0.760 6.760 21 C -0.077 4.077 22 C -0.142 4.142 23 C -0.136 4.136 24 H 0.067 0.933 25 H 0.050 0.950 26 H 0.043 0.957 27 H 0.117 0.883 28 H 0.049 0.951 29 H 0.116 0.884 30 H 0.065 0.935 31 H 0.185 0.815 32 H 0.183 0.817 33 H 0.182 0.818 34 H 0.216 0.784 35 H 0.201 0.799 36 H 0.159 0.841 37 H 0.336 0.664 38 H 0.332 0.668 39 H 0.197 0.803 40 H 0.067 0.933 41 H 0.131 0.869 42 H 0.114 0.886 43 H 0.050 0.950 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.480 -22.229 11.997 25.381 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 -0.629 6.629 2 C 0.308 3.692 3 O -0.665 6.665 4 C -0.049 4.049 5 O -0.286 6.286 6 C -0.013 4.013 7 C -0.147 4.147 8 C -0.179 4.179 9 C -0.042 4.042 10 N 0.007 4.993 11 H 0.281 0.719 12 H 0.273 0.727 13 C -0.070 4.070 14 C -0.076 4.076 15 C -0.071 4.071 16 C -0.072 4.072 17 C -0.119 4.119 18 C 0.298 3.702 19 O -0.565 6.565 20 O -0.591 6.591 21 C -0.094 4.094 22 C -0.179 4.179 23 C -0.174 4.174 24 H 0.085 0.915 25 H 0.068 0.932 26 H 0.061 0.939 27 H 0.136 0.864 28 H 0.068 0.932 29 H 0.134 0.866 30 H 0.084 0.916 31 H 0.202 0.798 32 H 0.200 0.800 33 H 0.200 0.800 34 H 0.233 0.767 35 H 0.218 0.782 36 H 0.177 0.823 37 H 0.172 0.828 38 H 0.166 0.834 39 H 0.214 0.786 40 H 0.086 0.914 41 H 0.149 0.851 42 H 0.132 0.868 43 H 0.069 0.931 Dipole moment (debyes) X Y Z Total from point charges -1.746 -20.690 12.218 24.092 hybrid contribution -1.708 -1.621 -0.578 2.425 sum -3.454 -22.311 11.641 25.401 Atomic orbital electron populations 1.90547 1.19339 1.91396 1.61636 1.19145 0.86643 0.87901 0.75495 1.90683 1.74769 1.36694 1.64362 1.22988 0.92916 0.88758 1.00190 1.87997 1.32266 1.13203 1.95099 1.22735 0.96715 0.83879 0.97968 1.21558 0.95514 0.98902 0.98689 1.21926 0.98554 1.03883 0.93583 1.23153 0.82202 1.06570 0.92255 1.44296 1.17546 1.22003 1.15414 0.71901 0.72650 1.22872 0.93340 1.09856 0.80980 1.19685 0.95662 0.89589 1.02662 1.22514 0.94660 0.99801 0.90080 1.21896 0.92775 0.93319 0.99258 1.22263 1.04248 0.88191 0.97191 1.28654 0.79945 0.55259 1.06350 1.93297 1.44798 1.39757 1.78632 1.93384 1.50927 1.35586 1.79200 1.21983 0.87529 1.01002 0.98920 1.22039 0.94934 0.99703 1.01231 1.21934 0.98336 1.03400 0.93737 0.91483 0.93238 0.93887 0.86440 0.93179 0.86573 0.91629 0.79799 0.80002 0.80025 0.76681 0.78226 0.82328 0.82840 0.83372 0.78634 0.91389 0.85068 0.86802 0.93104 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.71 -33.43 17.40 25.17 0.44 -32.99 16 2 C 0.47 20.03 8.13 71.24 0.58 20.61 16 3 O -0.75 -39.07 18.00 19.05 0.34 -38.73 16 4 C 0.03 0.71 6.31 71.24 0.45 1.15 16 5 O -0.37 -3.98 8.17 -130.00 -1.06 -5.04 16 6 C 0.04 -0.24 2.92 30.60 0.09 -0.15 16 7 C -0.11 1.63 5.66 30.59 0.17 1.80 16 8 C -0.14 3.71 5.27 30.59 0.16 3.87 16 9 C 0.06 -2.42 2.28 44.91 0.10 -2.31 16 10 N -0.50 24.82 1.57 -495.57 -0.78 24.04 16 11 H 0.45 -24.09 8.60 -89.69 -0.77 -24.86 16 12 H 0.44 -21.92 8.59 -89.70 -0.77 -22.69 16 13 C 0.05 -2.57 5.22 85.56 0.45 -2.12 16 14 C -0.08 3.10 5.35 -19.90 -0.11 2.99 16 15 C -0.05 2.08 9.69 22.33 0.22 2.30 16 16 C -0.06 1.69 10.03 22.24 0.22 1.91 16 17 C -0.10 1.94 9.75 22.48 0.22 2.16 16 18 C 0.30 -4.45 9.80 22.82 0.22 -4.23 16 19 O -0.73 -5.89 17.25 -127.47 -2.20 -8.08 16 20 O -0.76 -10.28 17.25 -127.47 -2.20 -12.48 16 21 C -0.08 2.26 9.40 22.48 0.21 2.47 16 22 C -0.14 4.13 4.84 30.59 0.15 4.28 16 23 C -0.14 2.27 5.63 30.59 0.17 2.44 16 24 H 0.07 1.21 7.87 -2.39 -0.02 1.20 16 25 H 0.05 1.10 8.08 -2.39 -0.02 1.08 16 26 H 0.04 -0.05 7.79 -2.38 -0.02 -0.07 16 27 H 0.12 -2.63 8.14 -2.39 -0.02 -2.65 16 28 H 0.05 -0.34 8.14 -2.38 -0.02 -0.36 16 29 H 0.12 -3.75 8.14 -2.38 -0.02 -3.77 16 30 H 0.06 -1.12 7.68 -2.39 -0.02 -1.13 16 31 H 0.18 -8.71 8.09 -2.39 -0.02 -8.73 16 32 H 0.18 -9.83 6.23 -2.39 -0.01 -9.85 16 33 H 0.18 -10.02 8.05 -2.39 -0.02 -10.04 16 34 H 0.22 -9.98 8.06 -2.91 -0.02 -10.00 16 35 H 0.20 -6.74 8.06 -2.91 -0.02 -6.76 16 36 H 0.16 -2.10 7.77 -2.91 -0.02 -2.13 16 37 H 0.34 2.42 8.90 -74.06 -0.66 1.76 16 38 H 0.33 3.72 8.90 -74.06 -0.66 3.06 16 39 H 0.20 -6.07 7.77 -2.91 -0.02 -6.09 16 40 H 0.07 -1.39 7.68 -2.39 -0.02 -1.41 16 41 H 0.13 -5.10 6.41 -2.39 -0.02 -5.11 16 42 H 0.11 -2.72 8.14 -2.39 -0.02 -2.74 16 43 H 0.05 -0.47 7.87 -2.39 -0.02 -0.49 16 Total: 0.00 -142.53 354.89 -5.36 -147.89 By element: Atomic # 1 Polarization: -108.57 SS G_CDS: -3.21 Total: -111.78 kcal Atomic # 6 Polarization: 33.87 SS G_CDS: 3.31 Total: 37.18 kcal Atomic # 7 Polarization: 24.82 SS G_CDS: -0.78 Total: 24.04 kcal Atomic # 8 Polarization: -92.65 SS G_CDS: -4.68 Total: -97.33 kcal Total: -142.53 -5.36 -147.89 kcal The number of atoms in the molecule is 43 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. REAL300018491459.mol2 44 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 146.200 kcal (2) G-P(sol) polarization free energy of solvation -142.532 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 3.668 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.360 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -147.892 kcal (6) G-S(sol) free energy of system = (1) + (5) -1.692 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.95 seconds