Wall clock time and date at job start Mon Jan 13 2020 19:44:37 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 C 1.52999 * 1 3 3 C 1.52997 * 109.47084 * 2 1 4 4 C 1.53002 * 109.47100 * 120.00186 * 2 1 3 5 5 N 1.46502 * 109.47207 * 64.99631 * 4 2 1 6 6 C 1.46500 * 120.00435 * 270.00303 * 5 4 2 7 7 C 1.50699 * 109.46975 * 269.99987 * 6 5 4 8 8 N 1.32096 * 126.53642 * 269.68360 * 7 6 5 9 9 N 1.28940 * 107.64726 * 179.87038 * 8 7 6 10 10 N 1.28787 * 108.88902 * 0.40105 * 9 8 7 11 11 N 1.28944 * 108.89414 * 359.74901 * 10 9 8 12 12 C 1.34781 * 119.99888 * 90.00231 * 5 4 2 13 13 O 1.21276 * 120.00126 * 180.02562 * 12 5 4 14 14 C 1.50698 * 119.99709 * 359.97438 * 12 5 4 15 15 C 1.53001 * 109.47129 * 180.02562 * 14 12 5 16 16 O 1.42657 * 109.46804 * 65.12590 * 15 14 12 17 Xx 1.42104 * 108.79631 * 119.96710 * 16 15 14 18 17 O 1.41994 * 126.48157 * 180.02562 * 17 16 15 19 18 C 1.57030 * 107.03905 * 0.02562 * 17 16 15 20 19 C 1.39055 * 132.97506 * 180.02562 * 19 17 16 21 20 C 1.38108 * 119.70668 * 179.97438 * 20 19 17 22 21 C 1.38347 * 120.06096 * 0.02562 * 21 20 19 23 22 C 1.38410 * 120.38064 * 359.94748 * 22 21 20 24 23 C 1.37938 * 120.07360 * 0.05602 * 23 22 21 25 24 H 1.09004 * 109.47514 * 60.00200 * 1 2 3 26 25 H 1.09002 * 109.47042 * 179.97438 * 1 2 3 27 26 H 1.09001 * 109.47636 * 300.00037 * 1 2 3 28 27 H 1.09002 * 109.46914 * 239.99793 * 2 1 3 29 28 H 1.09001 * 109.46890 * 180.02562 * 3 2 1 30 29 H 1.09000 * 109.47390 * 299.99866 * 3 2 1 31 30 H 1.08998 * 109.47070 * 60.00463 * 3 2 1 32 31 H 1.09000 * 109.46839 * 304.99824 * 4 2 1 33 32 H 1.09000 * 109.47126 * 184.99766 * 4 2 1 34 33 H 1.08999 * 109.47174 * 29.99580 * 6 5 4 35 34 H 1.08991 * 109.47161 * 149.99999 * 6 5 4 36 35 H 1.08999 * 109.47116 * 60.00073 * 14 12 5 37 36 H 1.09001 * 109.47602 * 300.00295 * 14 12 5 38 37 H 1.09006 * 109.49552 * 305.07446 * 15 14 12 39 38 H 0.96704 * 114.00229 * 359.97438 * 18 17 16 40 39 H 1.07999 * 120.14584 * 359.71864 * 20 19 17 41 40 H 1.08006 * 119.97090 * 179.97438 * 21 20 19 42 41 H 1.08004 * 119.81258 * 179.97438 * 22 21 20 43 42 H 1.08002 * 119.96673 * 180.02562 * 23 22 21 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 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0400 -0.7213 1.2492 5 7 1.6524 -2.1329 1.1906 6 6 0.3745 -2.5660 1.7612 7 6 0.5715 -2.9409 3.2075 8 7 0.8790 -4.1376 3.6748 9 7 0.9607 -4.0468 4.9584 10 7 0.7058 -2.8336 5.3076 11 7 0.4640 -2.1367 4.2501 12 6 2.4714 -3.0331 0.6116 13 8 2.1504 -4.2016 0.5626 14 6 3.7857 -2.5875 0.0240 15 6 4.5161 -3.7954 -0.5662 16 8 3.7693 -4.3115 -1.6667 17 8 4.2010 -4.6648 -4.1413 18 6 5.9551 -3.6331 -2.4115 19 6 7.1172 -3.3364 -3.1153 20 6 8.1965 -2.7853 -2.4530 21 6 8.1202 -2.5308 -1.0953 22 6 6.9649 -2.8244 -0.3919 23 6 5.8805 -3.3751 -1.0427 24 1 -0.3634 0.5138 -0.8900 25 1 -0.3633 -1.0277 -0.0005 26 1 -0.3634 0.5138 0.8900 27 1 1.8933 -0.5139 -0.8900 28 1 3.1300 1.4424 -0.0005 29 1 1.6767 1.9563 -0.8900 30 1 1.6767 1.9563 0.8900 31 1 1.6054 -0.2618 2.1369 32 1 3.1263 -0.6444 1.2951 33 1 -0.3485 -1.7532 1.6919 34 1 0.0042 -3.4298 1.2092 35 1 4.3988 -2.1376 0.8049 36 1 3.6026 -1.8545 -0.7616 37 1 4.6196 -4.5667 0.1971 38 1 3.3035 -5.0200 -4.1993 39 1 7.1768 -3.5398 -4.1743 40 1 9.1013 -2.5535 -2.9953 41 1 8.9669 -2.1001 -0.5813 42 1 6.9125 -2.6226 0.6678 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300019861490.mol2 43 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 19:44:37 Heat of formation + Delta-G solvation = 124.630608 kcal Electronic energy + Delta-G solvation = -28973.114224 eV Core-core repulsion = 24803.081930 eV Total energy + Delta-G solvation = -4170.032294 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 317.163 amu Computer time = 10.67 seconds Orbital eigenvalues (eV) -43.39298 -41.36684 -40.69364 -38.04848 -36.78429 -34.98638 -32.90644 -32.88154 -32.72697 -32.54011 -31.77961 -30.92008 -28.56222 -27.73477 -26.77920 -25.21477 -23.56511 -22.95782 -22.40741 -21.69842 -21.39762 -19.97003 -18.39864 -17.58466 -17.42060 -17.25310 -16.85040 -16.15924 -16.05836 -15.96671 -15.69679 -15.38968 -15.19353 -15.02407 -14.76397 -14.51658 -14.25046 -14.04303 -13.91880 -13.75207 -13.71185 -13.59419 -13.03330 -12.88027 -12.67084 -12.45280 -12.36573 -12.08477 -11.73876 -11.58899 -11.32515 -11.20756 -11.02495 -10.92452 -10.71633 -10.68147 -10.66316 -10.31432 -10.02276 -9.84151 -9.69832 -6.83795 -2.83643 -0.55718 -0.30381 1.60407 1.74973 2.10313 2.12027 2.47319 2.81979 2.87568 3.39885 3.49730 3.70517 3.74891 3.77644 3.83052 3.87367 3.93180 4.05031 4.05722 4.17610 4.22648 4.32598 4.46598 4.54600 4.56770 4.61277 4.69324 4.75088 4.84389 4.89765 4.92361 5.01382 5.02290 5.08081 5.24078 5.26275 5.30758 5.35784 5.41363 5.44704 5.58854 5.61411 5.86247 6.26669 6.43529 6.44271 7.23769 9.00033 Molecular weight = 317.16amu Principal moments of inertia in cm(-1) A = 0.012681 B = 0.004156 C = 0.003837 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2207.537422 B = 6736.141681 C = 7295.221036 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.153 4.153 2 C -0.107 4.107 3 C -0.137 4.137 4 C 0.110 3.890 5 N -0.600 5.600 6 C 0.235 3.765 7 C 0.050 3.950 8 N -0.398 5.398 9 N -0.225 5.225 10 N -0.216 5.216 11 N -0.386 5.386 12 C 0.502 3.498 13 O -0.572 6.572 14 C -0.140 4.140 15 C 0.116 3.884 16 O -0.458 6.458 17 O -0.761 6.761 18 C 0.262 3.738 19 C -0.113 4.113 20 C -0.042 4.042 21 C -0.067 4.067 22 C -0.069 4.069 23 C -0.080 4.080 24 H 0.068 0.932 25 H 0.036 0.964 26 H 0.058 0.942 27 H 0.067 0.933 28 H 0.073 0.927 29 H 0.067 0.933 30 H 0.058 0.942 31 H 0.073 0.927 32 H 0.100 0.900 33 H 0.111 0.889 34 H 0.066 0.934 35 H 0.133 0.867 36 H 0.116 0.884 37 H 0.081 0.919 38 H 0.328 0.672 39 H 0.184 0.816 40 H 0.222 0.778 41 H 0.213 0.787 42 H 0.195 0.805 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 24.589 15.558 -16.361 33.382 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 -0.210 4.210 2 C -0.126 4.126 3 C -0.194 4.194 4 C -0.012 4.012 5 N -0.332 5.332 6 C 0.109 3.891 7 C -0.234 4.234 8 N -0.262 5.262 9 N -0.217 5.217 10 N -0.208 5.208 11 N -0.252 5.252 12 C 0.291 3.709 13 O -0.450 6.450 14 C -0.179 4.179 15 C 0.052 3.948 16 O -0.405 6.405 17 O -0.590 6.590 18 C 0.253 3.747 19 C -0.131 4.131 20 C -0.059 4.059 21 C -0.083 4.083 22 C -0.086 4.086 23 C -0.080 4.080 24 H 0.087 0.913 25 H 0.055 0.945 26 H 0.077 0.923 27 H 0.085 0.915 28 H 0.092 0.908 29 H 0.086 0.914 30 H 0.077 0.923 31 H 0.091 0.909 32 H 0.118 0.882 33 H 0.129 0.871 34 H 0.084 0.916 35 H 0.151 0.849 36 H 0.134 0.866 37 H 0.097 0.903 38 H 0.161 0.839 39 H 0.201 0.799 40 H 0.239 0.761 41 H 0.229 0.771 42 H 0.212 0.788 Dipole moment (debyes) X Y Z Total from point charges 25.108 14.854 -15.446 33.009 hybrid contribution -2.651 -1.327 -0.846 3.083 sum 22.457 13.527 -16.292 30.867 Atomic orbital electron populations 1.21949 0.95640 1.01016 1.02408 1.21521 0.96338 0.97763 0.96991 1.21729 1.01907 0.93173 1.02619 1.21969 1.01570 0.78442 0.99222 1.47994 1.19269 1.09346 1.56606 1.19171 0.86468 1.00163 0.83314 1.26372 1.09129 0.88818 0.99071 1.74720 1.21948 1.25630 1.03949 1.77938 1.22463 1.15368 1.05884 1.77849 1.20133 0.99724 1.23096 1.74529 1.23284 1.31167 0.96184 1.21288 0.87035 0.85240 0.77325 1.90734 1.75860 1.19877 1.58570 1.22310 0.93207 0.99882 1.02535 1.20281 0.87894 0.94759 0.91829 1.95109 1.46387 1.78404 1.20570 1.93369 1.32163 1.87800 1.45670 1.30126 0.61872 0.99482 0.83172 1.22340 0.86169 0.99087 1.05467 1.22091 0.95027 0.94275 0.94505 1.22305 0.97908 0.94259 0.93866 1.21667 0.88434 0.95365 1.03125 1.22282 0.97563 1.01289 0.86913 0.91278 0.94500 0.92301 0.91463 0.90826 0.91434 0.92280 0.90896 0.88187 0.87076 0.91575 0.84918 0.86613 0.90259 0.83918 0.79923 0.76125 0.77063 0.78836 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 131. 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 -0.15 -3.80 8.18 71.98 0.59 -3.21 16 2 C -0.11 -2.40 3.12 -10.79 -0.03 -2.44 16 3 C -0.14 -2.12 9.19 71.98 0.66 -1.46 16 4 C 0.11 3.11 4.70 86.38 0.41 3.52 16 5 N -0.60 -23.61 2.28 -826.16 -1.88 -25.49 16 6 C 0.24 11.03 5.10 85.63 0.44 11.47 16 7 C 0.05 2.92 7.94 138.59 1.10 4.02 16 8 N -0.40 -26.27 12.43 -51.29 -0.64 -26.90 16 9 N -0.22 -15.14 13.47 37.02 0.50 -14.64 16 10 N -0.22 -14.08 13.47 37.02 0.50 -13.58 16 11 N -0.39 -23.37 12.43 -51.29 -0.64 -24.00 16 12 C 0.50 21.23 7.55 87.66 0.66 21.90 16 13 O -0.57 -31.24 15.00 10.70 0.16 -31.08 16 14 C -0.14 -4.03 3.95 29.85 0.12 -3.92 16 15 C 0.12 3.75 3.12 29.79 0.09 3.85 16 16 O -0.46 -20.83 13.93 -121.95 -1.70 -22.53 16 17 O -0.76 -35.37 18.54 -128.58 -2.38 -37.76 16 18 C 0.26 5.56 10.28 22.77 0.23 5.80 16 19 C -0.11 -0.91 10.09 22.43 0.23 -0.69 16 20 C -0.04 0.13 10.04 22.26 0.22 0.36 16 21 C -0.07 0.26 10.04 22.34 0.22 0.48 16 22 C -0.07 -0.31 10.04 22.24 0.22 -0.09 16 23 C -0.08 -1.42 5.57 -19.69 -0.11 -1.53 16 24 H 0.07 1.45 8.14 -2.38 -0.02 1.43 16 25 H 0.04 1.09 5.89 -2.39 -0.01 1.07 16 26 H 0.06 1.45 8.14 -2.39 -0.02 1.43 16 27 H 0.07 1.59 7.30 -2.39 -0.02 1.57 16 28 H 0.07 0.87 8.14 -2.39 -0.02 0.85 16 29 H 0.07 0.93 8.14 -2.39 -0.02 0.91 16 30 H 0.06 0.94 8.14 -2.39 -0.02 0.92 16 31 H 0.07 2.31 8.07 -2.39 -0.02 2.29 16 32 H 0.10 2.20 6.44 -2.39 -0.02 2.19 16 33 H 0.11 4.54 5.98 -2.39 -0.01 4.52 16 34 H 0.07 3.37 7.42 -2.39 -0.02 3.35 16 35 H 0.13 2.64 7.40 -2.39 -0.02 2.63 16 36 H 0.12 2.89 7.26 -2.39 -0.02 2.87 16 37 H 0.08 2.94 7.95 -2.38 -0.02 2.92 16 38 H 0.33 14.89 9.30 -74.05 -0.69 14.20 16 39 H 0.18 1.18 8.06 -2.91 -0.02 1.16 16 40 H 0.22 -2.77 8.06 -2.91 -0.02 -2.79 16 41 H 0.21 -2.68 8.06 -2.91 -0.02 -2.71 16 42 H 0.19 0.01 8.06 -2.91 -0.02 -0.02 16 Total: -1.00 -117.08 356.42 -2.06 -119.14 By element: Atomic # 1 Polarization: 39.83 SS G_CDS: -1.03 Total: 38.79 kcal Atomic # 6 Polarization: 33.00 SS G_CDS: 5.06 Total: 38.05 kcal Atomic # 7 Polarization: -102.46 SS G_CDS: -2.16 Total: -104.62 kcal Atomic # 8 Polarization: -87.44 SS G_CDS: -3.92 Total: -91.37 kcal Total: -117.08 -2.06 -119.14 kcal The number of atoms in the molecule is 42 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. REAL300019861490.mol2 43 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 243.770 kcal (2) G-P(sol) polarization free energy of solvation -117.079 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 126.691 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.060 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -119.139 kcal (6) G-S(sol) free energy of system = (1) + (5) 124.631 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.67 seconds