Wall clock time and date at job start Mon Jan 13 2020 18:44:38 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 1.21279 * 1 3 3 C 1.50700 * 119.99770 * 2 1 4 4 C 1.52999 * 109.47482 * 359.97438 * 3 2 1 5 5 C 1.50700 * 109.47482 * 180.02562 * 4 3 2 6 6 C 1.38061 * 120.14539 * 265.02650 * 5 4 3 7 7 C 1.38396 * 120.05564 * 179.97438 * 6 5 4 8 8 C 1.38375 * 120.38222 * 359.50837 * 7 6 5 9 9 C 1.37981 * 120.06713 * 0.78102 * 8 7 6 10 10 C 1.39092 * 120.13884 * 85.00222 * 5 4 3 11 Xx 1.57021 * 132.97726 * 0.04544 * 10 5 4 12 11 O 1.42005 * 126.47472 * 359.97438 * 11 10 5 13 12 O 1.42101 * 107.04356 * 179.71755 * 11 10 5 14 13 C 1.42663 * 108.78587 * 0.26114 * 13 11 10 15 14 N 1.34774 * 120.00075 * 179.97438 * 2 1 3 16 15 C 1.46926 * 120.63118 * 179.72023 * 15 2 1 17 16 C 1.52758 * 109.01238 * 233.58792 * 16 15 2 18 17 C 1.53049 * 109.38284 * 305.58771 * 17 16 15 19 18 C 1.53042 * 109.53353 * 61.23774 * 18 17 16 20 19 C 1.50700 * 109.49593 * 178.68126 * 19 18 17 21 20 N 1.32102 * 126.53079 * 59.52534 * 20 19 18 22 21 N 1.28948 * 107.64055 * 179.87394 * 21 20 19 23 22 N 1.28784 * 108.89095 * 0.39320 * 22 21 20 24 23 N 1.28943 * 108.89310 * 359.75570 * 23 22 21 25 24 C 1.46927 * 120.63238 * 0.02562 * 15 2 1 26 25 H 1.09001 * 109.46760 * 239.99371 * 3 2 1 27 26 H 1.09000 * 109.46915 * 120.00082 * 3 2 1 28 27 H 1.08997 * 109.46430 * 59.99922 * 4 3 2 29 28 H 1.09001 * 109.46953 * 300.00487 * 4 3 2 30 29 H 1.08006 * 119.97298 * 359.97438 * 6 5 4 31 30 H 1.08002 * 119.80676 * 180.02562 * 7 6 5 32 31 H 1.07994 * 119.96426 * 179.87987 * 8 7 6 33 32 H 0.96705 * 113.99700 * 179.71052 * 12 11 10 34 33 H 1.09000 * 109.49711 * 119.98664 * 14 13 11 35 34 H 1.09000 * 109.50192 * 240.05776 * 14 13 11 36 35 H 1.09003 * 109.58681 * 353.42692 * 16 15 2 37 36 H 1.09005 * 109.58441 * 113.84527 * 16 15 2 38 37 H 1.08994 * 109.56755 * 185.55562 * 17 16 15 39 38 H 1.08998 * 109.35791 * 65.49575 * 17 16 15 40 39 H 1.08996 * 109.45985 * 301.22282 * 18 17 16 41 40 H 1.08999 * 109.45819 * 181.25582 * 18 17 16 42 41 H 1.09004 * 109.49599 * 58.59015 * 19 18 17 43 42 H 1.08990 * 109.58947 * 246.15494 * 25 15 2 44 43 H 1.09005 * 109.58325 * 6.58044 * 25 15 2 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 1.2128 0.0000 0.0000 3 6 1.9662 1.3051 0.0000 4 6 0.9720 2.4681 -0.0006 5 6 1.7255 3.7732 -0.0013 6 6 1.9824 4.4260 1.1878 7 6 2.6750 5.6242 1.1851 8 6 3.1230 6.1709 -0.0045 9 6 2.8668 5.5304 -1.1995 10 6 2.1654 4.3250 -1.1999 11 8 1.4166 2.6850 -3.1703 12 8 2.6941 4.8536 -3.4876 13 6 3.1991 5.8731 -2.6269 14 7 1.8867 -1.1672 0.0005 15 6 3.3558 -1.1833 -0.0056 16 6 3.8391 -2.0494 -1.1675 17 6 3.1953 -3.4345 -1.0706 18 6 1.6739 -3.2995 -1.1666 19 6 1.0427 -4.6665 -1.1036 20 7 1.1496 -5.5373 -0.1159 21 7 0.4649 -6.5810 -0.4393 22 7 -0.0590 -6.3926 -1.6006 23 7 0.2818 -5.2248 -2.0279 24 6 1.1661 -2.4476 0.0005 25 1 2.5930 1.3628 -0.8900 26 1 2.5929 1.3629 0.8900 27 1 0.3451 2.4104 0.8891 28 1 0.3457 2.4101 -0.8908 29 1 1.6427 4.0013 2.1209 30 1 2.8741 6.1313 2.1177 31 1 3.6611 7.1073 0.0011 32 1 1.4480 2.5806 -4.1312 33 1 4.2807 5.9436 -2.7420 34 1 2.7425 6.8280 -2.8870 35 1 3.7319 -0.1676 -0.1277 36 1 3.7206 -1.5998 0.9334 37 1 4.9236 -2.1484 -1.1225 38 1 3.5547 -1.5812 -2.1098 39 1 3.4598 -3.8920 -0.1173 40 1 3.5565 -4.0607 -1.8864 41 1 1.4100 -2.8196 -2.1090 42 1 1.3483 -2.9694 0.9399 43 1 0.0979 -2.2657 -0.1176 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300019749569.mol2 44 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 18:44:38 Heat of formation + Delta-G solvation = 112.510809 kcal Electronic energy + Delta-G solvation = -29671.995198 eV Core-core repulsion = 25373.211210 eV Total energy + Delta-G solvation = -4298.783988 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.163 amu Computer time = 1.88 seconds Orbital eigenvalues (eV) -43.46636 -41.50075 -40.94707 -38.70458 -36.51041 -35.16044 -34.63320 -33.01960 -32.95693 -32.91299 -31.93598 -31.35527 -30.22683 -27.09464 -26.72471 -25.64207 -24.59542 -23.15795 -22.79771 -22.50833 -21.88067 -21.00615 -19.89184 -18.45229 -17.36599 -17.17907 -17.05988 -16.69025 -16.39342 -16.12521 -15.95030 -15.82645 -15.55553 -15.51214 -15.19680 -14.85245 -14.68410 -14.51406 -14.43207 -14.26622 -14.03697 -13.77902 -13.59748 -13.47040 -13.06710 -12.85615 -12.47823 -12.30306 -12.21593 -12.04201 -11.91222 -11.69985 -11.46281 -11.29198 -10.96030 -10.82528 -10.77070 -10.75295 -10.54511 -10.08925 -10.00627 -9.90876 -9.67536 -6.85666 -2.86145 -0.55094 -0.31886 1.50307 1.81424 2.07124 2.08770 2.16053 2.74446 2.97947 3.24211 3.44774 3.47631 3.57896 3.73150 3.79043 3.81686 3.94165 3.99912 4.05536 4.07990 4.20047 4.21040 4.38793 4.42236 4.49401 4.50261 4.56278 4.57741 4.67140 4.69230 4.75457 4.79774 4.85508 4.95729 4.99620 5.01746 5.02540 5.14300 5.22084 5.32512 5.36699 5.43358 5.54636 5.56988 5.86893 6.21925 6.30644 6.35864 7.06802 8.95173 Molecular weight = 329.16amu Principal moments of inertia in cm(-1) A = 0.020422 B = 0.002720 C = 0.002631 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1370.726457 B =10290.896809 C =10641.652635 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.593 6.593 2 C 0.508 3.492 3 C -0.120 4.120 4 C -0.069 4.069 5 C -0.080 4.080 6 C -0.059 4.059 7 C -0.060 4.060 8 C -0.069 4.069 9 C -0.076 4.076 10 C 0.262 3.738 11 O -0.676 6.676 12 O -0.545 6.545 13 C 0.074 3.926 14 N -0.607 5.607 15 C 0.102 3.898 16 C -0.126 4.126 17 C -0.099 4.099 18 C 0.017 3.983 19 C 0.073 3.927 20 N -0.390 5.390 21 N -0.217 5.217 22 N -0.221 5.221 23 N -0.418 5.418 24 C 0.142 3.858 25 H 0.095 0.905 26 H 0.151 0.849 27 H 0.114 0.886 28 H 0.051 0.949 29 H 0.208 0.792 30 H 0.213 0.787 31 H 0.211 0.789 32 H 0.338 0.662 33 H 0.086 0.914 34 H 0.081 0.919 35 H 0.122 0.878 36 H 0.097 0.903 37 H 0.117 0.883 38 H 0.058 0.942 39 H 0.071 0.929 40 H 0.048 0.952 41 H 0.061 0.939 42 H 0.074 0.926 43 H 0.051 0.949 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.245 36.728 14.242 42.611 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 -0.473 6.473 2 C 0.298 3.702 3 C -0.159 4.159 4 C -0.107 4.107 5 C -0.080 4.080 6 C -0.076 4.076 7 C -0.077 4.077 8 C -0.086 4.086 9 C -0.077 4.077 10 C 0.254 3.746 11 O -0.507 6.507 12 O -0.492 6.492 13 C -0.007 4.007 14 N -0.339 5.339 15 C -0.019 4.019 16 C -0.164 4.164 17 C -0.137 4.137 18 C -0.005 4.005 19 C -0.210 4.210 20 N -0.254 5.254 21 N -0.209 5.209 22 N -0.212 5.212 23 N -0.282 5.282 24 C 0.017 3.983 25 H 0.113 0.887 26 H 0.168 0.832 27 H 0.132 0.868 28 H 0.070 0.930 29 H 0.225 0.775 30 H 0.230 0.770 31 H 0.227 0.773 32 H 0.173 0.827 33 H 0.104 0.896 34 H 0.099 0.901 35 H 0.140 0.860 36 H 0.115 0.885 37 H 0.135 0.865 38 H 0.076 0.924 39 H 0.090 0.910 40 H 0.067 0.933 41 H 0.080 0.920 42 H 0.092 0.908 43 H 0.069 0.931 Dipole moment (debyes) X Y Z Total from point charges 15.055 35.625 14.863 41.433 hybrid contribution -0.699 -0.880 -2.657 2.885 sum 14.356 34.745 12.206 39.526 Atomic orbital electron populations 1.90691 1.16509 1.87994 1.52135 1.21360 0.87685 0.86471 0.74642 1.21697 0.98758 0.88630 1.06859 1.20373 0.96887 0.88265 1.05150 1.20837 1.00451 0.99758 0.86947 1.21945 0.97649 0.94769 0.93271 1.22260 0.91666 0.93274 1.00516 1.21715 0.99205 1.01476 0.86237 1.22960 0.96886 0.88949 0.98913 1.30249 1.07118 0.87574 0.49671 1.93428 1.83262 1.49964 1.24039 1.95063 1.78915 1.40995 1.34237 1.20936 0.99911 0.94458 0.85373 1.48256 1.08679 1.04525 1.72444 1.22094 0.76667 1.03124 0.99991 1.21873 1.02318 0.93269 0.98970 1.21448 0.91174 0.98792 1.02316 1.19446 0.96501 0.86043 0.98555 1.25872 1.03433 1.00503 0.91225 1.74499 1.22376 1.00245 1.28286 1.77866 1.12261 1.20551 1.10181 1.77895 1.23987 1.11453 1.07890 1.74607 1.18249 1.04746 1.30583 1.21126 0.95969 0.83537 0.97671 0.88694 0.83177 0.86758 0.93000 0.77521 0.77019 0.77280 0.82704 0.89623 0.90136 0.85994 0.88464 0.86508 0.92365 0.91045 0.93317 0.92021 0.90817 0.93077 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 -0.59 -24.53 15.39 -3.03 -0.05 -24.58 16 2 C 0.51 15.76 7.70 87.66 0.67 16.43 16 3 C -0.12 -2.26 4.03 29.85 0.12 -2.14 16 4 C -0.07 -1.31 4.62 29.85 0.14 -1.18 16 5 C -0.08 -0.89 5.16 -19.70 -0.10 -0.99 16 6 C -0.06 0.07 9.69 22.27 0.22 0.29 16 7 C -0.06 0.39 10.04 22.34 0.22 0.62 16 8 C -0.07 0.16 10.04 22.24 0.22 0.38 16 9 C -0.08 -0.80 6.31 -19.69 -0.12 -0.93 16 10 C 0.26 4.86 9.97 22.77 0.23 5.09 16 11 O -0.68 -28.14 17.74 -128.58 -2.28 -30.42 16 12 O -0.55 -19.04 15.05 -128.58 -1.94 -20.97 16 13 C 0.07 1.38 7.74 71.18 0.55 1.93 16 14 N -0.61 -18.49 2.98 -819.81 -2.44 -20.94 16 15 C 0.10 2.02 6.31 86.22 0.54 2.56 16 16 C -0.13 -2.98 6.07 30.53 0.19 -2.79 16 17 C -0.10 -3.47 5.15 30.62 0.16 -3.31 16 18 C 0.02 0.78 2.81 -11.47 -0.03 0.75 16 19 C 0.07 4.26 6.87 138.59 0.95 5.22 16 20 N -0.39 -23.91 12.43 -51.30 -0.64 -24.54 16 21 N -0.22 -14.32 13.47 37.02 0.50 -13.82 16 22 N -0.22 -14.91 13.47 37.02 0.50 -14.41 16 23 N -0.42 -27.29 12.43 -51.30 -0.64 -27.93 16 24 C 0.14 5.80 5.70 86.35 0.49 6.30 16 25 H 0.09 1.99 7.68 -2.39 -0.02 1.97 16 26 H 0.15 1.16 7.95 -2.39 -0.02 1.14 16 27 H 0.11 1.73 8.01 -2.39 -0.02 1.71 16 28 H 0.05 1.57 7.29 -2.39 -0.02 1.56 16 29 H 0.21 -1.64 8.06 -2.91 -0.02 -1.66 16 30 H 0.21 -3.29 8.06 -2.91 -0.02 -3.31 16 31 H 0.21 -2.13 8.06 -2.91 -0.02 -2.15 16 32 H 0.34 13.29 9.30 -74.05 -0.69 12.61 16 33 H 0.09 1.22 8.14 -2.39 -0.02 1.20 16 34 H 0.08 1.20 8.14 -2.39 -0.02 1.18 16 35 H 0.12 1.48 5.94 -2.39 -0.01 1.46 16 36 H 0.10 1.54 8.14 -2.38 -0.02 1.52 16 37 H 0.12 1.90 8.14 -2.39 -0.02 1.88 16 38 H 0.06 1.52 8.14 -2.39 -0.02 1.50 16 39 H 0.07 2.52 8.14 -2.39 -0.02 2.50 16 40 H 0.05 1.83 8.14 -2.39 -0.02 1.82 16 41 H 0.06 2.94 8.14 -2.38 -0.02 2.92 16 42 H 0.07 3.03 8.14 -2.39 -0.02 3.01 16 43 H 0.05 2.46 7.01 -2.38 -0.02 2.44 16 Total: -1.00 -112.52 361.78 -3.57 -116.10 By element: Atomic # 1 Polarization: 34.34 SS G_CDS: -1.04 Total: 33.30 kcal Atomic # 6 Polarization: 23.77 SS G_CDS: 4.45 Total: 28.22 kcal Atomic # 7 Polarization: -98.92 SS G_CDS: -2.72 Total: -101.64 kcal Atomic # 8 Polarization: -71.71 SS G_CDS: -4.26 Total: -75.97 kcal Total: -112.52 -3.57 -116.10 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. REAL300019749569.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 228.609 kcal (2) G-P(sol) polarization free energy of solvation -112.524 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 116.085 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.574 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -116.098 kcal (6) G-S(sol) free energy of system = (1) + (5) 112.511 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.88 seconds