Wall clock time and date at job start Fri Jan 17 2020 00:16:47 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 1.21925 * 1 3 3 O 1.21923 * 119.99882 * 2 1 4 4 C 1.50701 * 120.00028 * 180.02562 * 2 1 3 5 5 N 1.46498 * 109.46782 * 359.97438 * 4 2 1 6 6 C 1.35315 * 125.86492 * 125.33367 * 5 4 2 7 7 C 1.35349 * 106.17228 * 180.11368 * 6 5 4 8 8 C 1.50703 * 126.75292 * 179.84850 * 7 6 5 9 9 C 1.53001 * 109.47309 * 124.70847 * 8 7 6 10 10 N 1.46902 * 109.47158 * 180.02562 * 9 8 7 11 11 H 1.00900 * 109.46913 * 60.00470 * 10 9 8 12 12 H 1.00901 * 109.47118 * 300.00307 * 10 9 8 13 13 C 1.46900 * 109.46933 * 180.02562 * 10 9 8 14 14 C 1.50694 * 109.47048 * 179.97438 * 13 10 9 15 15 C 1.37959 * 120.06305 * 260.00348 * 14 13 10 16 16 C 1.38392 * 120.12322 * 180.29735 * 15 14 13 17 17 C 1.38351 * 120.24299 * 359.44539 * 16 15 14 18 18 C 1.38000 * 120.12009 * 0.55025 * 17 16 15 19 19 C 1.39375 * 119.87762 * 359.72903 * 18 17 16 20 Xx 1.56999 * 120.11777 * 180.02562 * 19 18 17 21 20 O 1.42001 * 119.99335 * 179.97438 * 20 19 18 22 21 O 1.41992 * 120.00302 * 359.97438 * 20 19 18 23 22 N 1.33774 * 106.50023 * 359.58874 * 7 6 5 24 23 N 1.28640 * 108.88150 * 0.26117 * 23 7 6 25 24 H 1.08994 * 109.46828 * 239.99935 * 4 2 1 26 25 H 1.08995 * 109.47079 * 120.00160 * 4 2 1 27 26 H 1.08001 * 126.91619 * 359.96003 * 6 5 4 28 27 H 1.09006 * 109.46803 * 4.71084 * 8 7 6 29 28 H 1.08997 * 109.47247 * 244.71653 * 8 7 6 30 29 H 1.09006 * 109.46994 * 60.00354 * 9 8 7 31 30 H 1.08997 * 109.46892 * 300.00709 * 9 8 7 32 31 H 1.09006 * 109.47246 * 60.00113 * 13 10 9 33 32 H 1.08997 * 109.46865 * 300.00330 * 13 10 9 34 33 H 1.08002 * 119.93511 * 0.02562 * 15 14 13 35 34 H 1.07998 * 119.87865 * 179.69847 * 16 15 14 36 35 H 1.07997 * 119.94223 * 180.27588 * 17 16 15 37 36 H 1.08003 * 120.06313 * 179.70126 * 18 17 16 38 37 H 0.96707 * 113.99586 * 180.02562 * 21 20 19 39 38 H 0.96705 * 113.99835 * 180.02562 * 22 20 19 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 7 1.0207 -2.4186 -0.0005 6 6 0.9872 -3.4331 -0.8953 7 6 -0.0429 -4.2289 -0.5245 8 6 -0.4958 -5.4941 -1.2066 9 6 -0.5107 -6.6418 -0.1949 10 7 -0.9516 -7.8752 -0.8599 11 1 -0.3161 -8.0976 -1.6115 12 1 -1.8800 -7.7431 -1.2324 13 6 -0.9664 -8.9769 0.1116 14 6 -1.4193 -10.2420 -0.5705 15 6 -2.7230 -10.6720 -0.4342 16 6 -3.1387 -11.8369 -1.0550 17 6 -2.2534 -12.5705 -1.8245 18 6 -0.9470 -12.1497 -1.9678 19 6 -0.5214 -10.9803 -1.3401 20 8 1.3940 -9.3039 -0.8594 21 8 1.8757 -11.2499 -2.2842 22 7 -0.5764 -3.6747 0.5700 23 7 0.0765 -2.6034 0.8546 24 1 2.5994 -1.3632 0.8893 25 1 2.5994 -1.3624 -0.8905 26 1 1.6477 -3.5773 -1.7375 27 1 0.1903 -5.7346 -2.0188 28 1 -1.4988 -5.3511 -1.6086 29 1 -1.1968 -6.4013 0.6173 30 1 0.4923 -6.7847 0.2071 31 1 -1.6530 -8.7364 0.9233 32 1 0.0364 -9.1197 0.5143 33 1 -3.4194 -10.1007 0.1618 34 1 -4.1590 -12.1725 -0.9416 35 1 -2.5841 -13.4765 -2.3105 36 1 -0.2554 -12.7256 -2.5648 37 1 2.3233 -9.0870 -1.0161 38 1 2.7656 -10.8734 -2.3231 There are 56 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 56 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 REAL300018471100.mol2 39 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 00:16:47 Heat of formation + Delta-G solvation = 157.985763 kcal Electronic energy + Delta-G solvation = -24406.360526 eV Core-core repulsion = 20410.163978 eV Total energy + Delta-G solvation = -3996.196548 eV No. of doubly occupied orbitals = 56 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 293.143 amu Computer time = 0.99 seconds Orbital eigenvalues (eV) -44.20885 -41.80730 -40.08468 -39.83137 -35.91704 -35.12992 -34.48518 -33.13815 -33.11177 -32.52821 -32.12995 -30.35253 -29.21784 -27.24165 -25.08610 -24.02010 -23.42363 -22.99109 -22.22157 -20.47375 -20.05147 -18.49627 -18.07906 -17.74485 -17.41299 -17.01542 -16.82088 -16.34642 -16.01591 -15.99802 -15.88737 -15.74263 -15.39382 -15.11383 -14.99029 -14.73195 -14.37224 -14.26792 -13.75754 -13.61241 -13.31805 -13.19237 -12.74498 -12.61979 -12.36164 -11.75387 -11.35033 -11.33635 -11.16779 -10.76894 -10.73952 -10.64081 -10.51036 -10.14089 -10.11452 -9.85036 -6.55025 -3.02030 -0.79646 -0.44445 0.74185 1.06185 1.51113 1.59187 1.99548 2.43700 2.69047 2.75752 2.96329 3.21051 3.35532 3.38758 3.40757 3.64695 3.66702 3.69843 3.85915 3.89901 3.96608 4.03457 4.12620 4.18257 4.20539 4.38667 4.45070 4.47609 4.54546 4.64220 4.77789 4.87092 4.87833 4.99128 5.03841 5.19084 5.32296 5.59409 6.38114 6.56739 7.60384 7.73490 7.98972 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.709 6.709 2 C 0.465 3.535 3 O -0.729 6.729 4 C 0.059 3.941 5 N -0.266 5.266 6 C -0.054 4.054 7 C -0.039 4.039 8 C -0.042 4.042 9 C 0.021 3.979 10 N -0.483 5.483 11 H 0.433 0.567 12 H 0.444 0.556 13 C 0.049 3.951 14 C -0.117 4.117 15 C -0.027 4.027 16 C -0.090 4.090 17 C -0.038 4.038 18 C -0.130 4.130 19 C 0.327 3.673 20 O -0.709 6.709 21 O -0.755 6.755 22 N -0.296 5.296 23 N -0.117 5.117 24 H 0.119 0.881 25 H 0.150 0.850 26 H 0.227 0.773 27 H 0.127 0.873 28 H 0.123 0.877 29 H 0.145 0.855 30 H 0.121 0.879 31 H 0.192 0.808 32 H 0.141 0.859 33 H 0.231 0.769 34 H 0.199 0.801 35 H 0.192 0.808 36 H 0.161 0.839 37 H 0.345 0.655 38 H 0.332 0.668 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -15.149 -44.424 -5.877 47.302 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 -0.624 6.624 2 C 0.302 3.698 3 O -0.647 6.647 4 C -0.065 4.065 5 N -0.059 5.059 6 C -0.206 4.206 7 C -0.179 4.179 8 C -0.081 4.081 9 C -0.103 4.103 10 N 0.022 4.978 11 H 0.269 0.731 12 H 0.280 0.720 13 C -0.073 4.073 14 C -0.118 4.118 15 C -0.044 4.044 16 C -0.107 4.107 17 C -0.056 4.056 18 C -0.148 4.148 19 C 0.319 3.681 20 O -0.543 6.543 21 O -0.586 6.586 22 N -0.162 5.162 23 N -0.096 5.096 24 H 0.137 0.863 25 H 0.168 0.832 26 H 0.243 0.757 27 H 0.145 0.855 28 H 0.141 0.859 29 H 0.163 0.837 30 H 0.139 0.861 31 H 0.209 0.791 32 H 0.159 0.841 33 H 0.247 0.753 34 H 0.216 0.784 35 H 0.209 0.791 36 H 0.179 0.821 37 H 0.184 0.816 38 H 0.167 0.833 Dipole moment (debyes) X Y Z Total from point charges -17.368 -43.890 -4.128 47.382 hybrid contribution 3.783 0.729 -1.677 4.201 sum -13.585 -43.161 -5.805 45.620 Atomic orbital electron populations 1.90704 1.19289 1.90868 1.61571 1.19082 0.86654 0.87949 0.76160 1.90715 1.74340 1.35803 1.63814 1.23124 0.90937 0.84931 1.07472 1.47092 1.21662 1.18208 1.18911 1.24364 1.05328 0.90579 1.00359 1.22209 0.96501 1.01957 0.97279 1.20265 1.06187 0.85188 0.96474 1.23408 1.07578 0.81107 0.98178 1.43903 1.21842 1.13498 1.18571 0.73104 0.72011 1.22636 1.11146 0.80824 0.92666 1.20538 0.89926 1.00484 1.00806 1.22283 0.88569 0.96595 0.96940 1.22438 1.03155 0.92923 0.92197 1.22024 0.85565 1.01228 0.96769 1.22136 0.97092 0.94268 1.01254 1.29050 0.40047 0.94930 1.04031 1.92984 1.29784 1.58193 1.73370 1.93401 1.30234 1.55183 1.79757 1.74884 1.22383 1.03048 1.15885 1.78482 1.00197 1.13540 1.17393 0.86345 0.83248 0.75687 0.85498 0.85912 0.83735 0.86079 0.79121 0.84113 0.75285 0.78397 0.79074 0.82144 0.81622 0.83329 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 -0.71 -37.82 16.57 19.04 0.32 -37.50 16 2 C 0.46 21.28 8.07 71.24 0.57 21.85 16 3 O -0.73 -39.43 18.00 19.05 0.34 -39.09 16 4 C 0.06 1.48 7.02 85.63 0.60 2.08 16 5 N -0.27 -5.32 3.20 -351.48 -1.12 -6.45 16 6 C -0.05 -0.27 11.49 83.49 0.96 0.69 16 7 C -0.04 0.07 6.50 41.60 0.27 0.34 16 8 C -0.04 0.98 6.02 29.85 0.18 1.16 16 9 C 0.02 -0.68 5.35 86.30 0.46 -0.22 16 10 N -0.48 20.51 1.59 -517.93 -0.82 19.68 16 11 H 0.43 -17.18 7.04 -89.69 -0.63 -17.81 16 12 H 0.44 -22.80 8.66 -89.69 -0.78 -23.57 16 13 C 0.05 -1.94 4.64 85.56 0.40 -1.55 16 14 C -0.12 4.29 5.38 -19.65 -0.11 4.18 16 15 C -0.03 1.13 9.66 22.24 0.21 1.34 16 16 C -0.09 3.48 10.04 22.33 0.22 3.71 16 17 C -0.04 1.26 10.03 22.24 0.22 1.49 16 18 C -0.13 3.24 9.75 22.49 0.22 3.46 16 19 C 0.33 -8.09 9.76 22.83 0.22 -7.86 16 20 O -0.71 11.06 12.35 -127.47 -1.57 9.48 16 21 O -0.76 -1.42 17.25 -127.47 -2.20 -3.62 16 22 N -0.30 -3.41 12.40 -48.60 -0.60 -4.02 16 23 N -0.12 -2.89 12.13 37.02 0.45 -2.44 16 24 H 0.12 2.54 8.14 -2.39 -0.02 2.52 16 25 H 0.15 2.36 8.07 -2.39 -0.02 2.34 16 26 H 0.23 -1.25 8.06 -2.91 -0.02 -1.27 16 27 H 0.13 -3.61 8.12 -2.38 -0.02 -3.63 16 28 H 0.12 -3.35 8.14 -2.39 -0.02 -3.37 16 29 H 0.14 -4.69 8.14 -2.38 -0.02 -4.71 16 30 H 0.12 -3.45 8.14 -2.39 -0.02 -3.47 16 31 H 0.19 -9.15 8.00 -2.38 -0.02 -9.17 16 32 H 0.14 -4.45 5.78 -2.39 -0.01 -4.46 16 33 H 0.23 -11.63 8.03 -2.91 -0.02 -11.65 16 34 H 0.20 -8.49 8.06 -2.91 -0.02 -8.51 16 35 H 0.19 -6.83 8.06 -2.91 -0.02 -6.86 16 36 H 0.16 -3.07 7.77 -2.91 -0.02 -3.10 16 37 H 0.35 -4.35 8.90 -74.05 -0.66 -5.01 16 38 H 0.33 0.06 8.90 -74.05 -0.66 -0.60 16 Total: 0.00 -131.85 333.25 -3.77 -135.62 By element: Atomic # 1 Polarization: -99.35 SS G_CDS: -2.99 Total: -102.35 kcal Atomic # 6 Polarization: 26.24 SS G_CDS: 4.44 Total: 30.68 kcal Atomic # 7 Polarization: 8.88 SS G_CDS: -2.10 Total: 6.77 kcal Atomic # 8 Polarization: -67.62 SS G_CDS: -3.11 Total: -70.73 kcal Total: -131.85 -3.77 -135.62 kcal The number of atoms in the molecule is 38 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. REAL300018471100.mol2 39 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 293.606 kcal (2) G-P(sol) polarization free energy of solvation -131.853 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 161.753 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.767 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -135.620 kcal (6) G-S(sol) free energy of system = (1) + (5) 157.986 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.99 seconds