Wall clock time and date at job start Thu Jan 16 2020 22:51:16 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 C 2 2 C 1.53002 * 1 3 3 C 1.53006 * 109.46922 * 2 1 4 4 N 1.46900 * 109.46897 * 60.00365 * 3 2 1 5 5 H 1.00902 * 109.47269 * 59.99587 * 4 3 2 6 6 H 1.00900 * 109.47429 * 299.99951 * 4 3 2 7 7 C 1.46902 * 109.47276 * 179.97438 * 4 3 2 8 8 C 1.50702 * 109.47083 * 179.97438 * 7 4 3 9 9 C 1.37949 * 120.06163 * 259.99721 * 8 7 4 10 10 C 1.38394 * 120.11684 * 179.70263 * 9 8 7 11 11 C 1.38347 * 120.25067 * 0.27905 * 10 9 8 12 12 C 1.37995 * 120.11853 * 359.97438 * 11 10 9 13 13 C 1.39379 * 119.87584 * 0.02562 * 12 11 10 14 Xx 1.56995 * 120.11865 * 179.97438 * 13 12 11 15 14 O 1.42000 * 120.00491 * 0.02562 * 14 13 12 16 15 O 1.41999 * 120.00100 * 179.97438 * 14 13 12 17 16 C 1.50696 * 109.47614 * 120.00180 * 2 1 3 18 17 O 1.21920 * 120.00073 * 240.00473 * 17 2 1 19 18 O 1.21927 * 119.99669 * 60.00081 * 17 2 1 20 19 C 1.50698 * 109.46986 * 240.00834 * 2 1 3 21 20 C 1.38235 * 120.00582 * 119.72614 * 20 2 1 22 21 C 1.38233 * 120.00157 * 179.76261 * 21 20 2 23 22 C 1.38227 * 119.99992 * 0.50810 * 22 21 20 24 23 C 1.38234 * 120.00195 * 359.73873 * 23 22 21 25 24 C 1.38239 * 120.00017 * 0.02562 * 24 23 22 26 25 H 1.09000 * 109.47394 * 59.99451 * 1 2 3 27 26 H 1.09003 * 109.46729 * 179.97438 * 1 2 3 28 27 H 1.09003 * 109.46816 * 299.99635 * 1 2 3 29 28 H 1.08997 * 109.47076 * 300.00672 * 3 2 1 30 29 H 1.08993 * 109.47219 * 180.02562 * 3 2 1 31 30 H 1.09006 * 109.46523 * 60.00276 * 7 4 3 32 31 H 1.08999 * 109.46875 * 300.00131 * 7 4 3 33 32 H 1.08002 * 119.94382 * 359.97438 * 9 8 7 34 33 H 1.08011 * 119.87385 * 180.25875 * 10 9 8 35 34 H 1.07992 * 119.94338 * 179.97438 * 11 10 9 36 35 H 1.07994 * 120.06424 * 180.02562 * 12 11 10 37 36 H 0.96693 * 114.00613 * 180.02562 * 15 14 13 38 37 H 0.96697 * 114.00151 * 180.02562 * 16 14 13 39 38 H 1.08004 * 119.99758 * 359.97438 * 21 20 2 40 39 H 1.08003 * 119.99953 * 180.22708 * 22 21 20 41 40 H 1.08003 * 120.00070 * 179.72616 * 23 22 21 42 41 H 1.08002 * 120.00489 * 179.97438 * 24 23 22 43 42 H 1.07998 * 120.00275 * 179.97438 * 25 24 23 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 1.4426 0.0000 4 7 1.5503 2.1350 1.1995 5 1 1.8867 1.6593 2.0233 6 1 0.5413 2.1350 1.1996 7 6 2.0404 3.5198 1.1999 8 6 1.5376 4.2303 2.4301 9 6 0.4453 5.0686 2.3460 10 6 -0.0213 5.7168 3.4763 11 6 0.6076 5.5329 4.6947 12 6 1.7043 4.7006 4.7893 13 6 2.1784 4.0453 3.6543 14 8 4.0732 2.9064 5.0046 15 8 3.9066 2.4307 2.5974 16 6 2.0325 -0.7104 1.2304 17 8 2.7334 -0.1179 2.0329 18 8 1.7379 -1.8777 1.4232 19 6 2.0323 -0.7102 -1.2306 20 6 2.8224 -0.0368 -2.1433 21 6 3.2871 -0.6897 -3.2696 22 6 2.9532 -2.0131 -3.4884 23 6 2.1589 -2.6852 -2.5783 24 6 1.6981 -2.0336 -1.4495 25 1 -0.3634 0.5139 -0.8899 26 1 -0.3633 -1.0277 -0.0005 27 1 -0.3633 0.5138 0.8901 28 1 1.6765 1.9564 -0.8899 29 1 3.1299 1.4426 -0.0005 30 1 1.6773 4.0339 0.3099 31 1 3.1304 3.5195 1.2000 32 1 -0.0494 5.2160 1.3973 33 1 -0.8794 6.3691 3.4067 34 1 0.2396 6.0415 5.5734 35 1 2.1942 4.5574 5.7410 36 1 4.8308 2.3067 4.9675 37 1 4.6775 1.8695 2.7582 38 1 3.0793 0.9986 -1.9748 39 1 3.9074 -0.1646 -3.9809 40 1 3.3127 -2.5220 -4.3706 41 1 1.8976 -3.7190 -2.7494 42 1 1.0773 -2.5585 -0.7386 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 REAL300018011846.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 22:51:16 Heat of formation + Delta-G solvation = 94.970300 kcal Electronic energy + Delta-G solvation = -27443.314459 eV Core-core repulsion = 23512.436948 eV Total energy + Delta-G solvation = -3930.877511 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 302.158 amu Computer time = 2.70 seconds Orbital eigenvalues (eV) -42.38984 -41.02208 -39.68427 -38.98718 -35.55384 -35.07659 -33.28135 -33.07350 -32.42555 -32.11823 -31.89092 -30.45178 -28.23453 -26.95956 -24.82658 -24.01634 -23.28175 -22.96625 -22.52029 -19.86464 -19.78947 -18.61866 -17.92310 -17.18031 -17.06696 -16.89930 -16.59477 -16.05922 -16.02516 -15.81703 -15.69262 -15.43113 -15.18846 -14.97096 -14.78268 -14.46225 -14.32565 -14.12829 -13.70869 -13.62277 -13.42239 -13.32291 -13.14007 -12.93184 -12.76845 -12.56788 -11.87515 -11.77273 -11.30279 -11.02503 -10.77680 -10.73109 -10.37928 -10.27048 -10.06900 -10.02864 -9.80946 -9.24214 -6.48218 -2.92893 -0.79272 -0.44605 0.40552 0.49716 1.23444 2.02106 2.42684 2.70796 2.76865 2.99449 3.00103 3.24540 3.31726 3.40931 3.59855 3.65182 3.70873 3.87099 3.87941 3.97991 4.09502 4.11216 4.17439 4.27683 4.28741 4.35056 4.44628 4.47108 4.54956 4.58120 4.62848 4.72615 4.75387 4.84593 4.85637 4.95970 5.09988 5.15930 5.21257 5.23903 5.53740 5.63004 5.70281 6.11001 6.25527 6.54411 8.03247 8.23834 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.138 4.138 2 C -0.102 4.102 3 C 0.040 3.960 4 N -0.500 5.500 5 H 0.427 0.573 6 H 0.426 0.574 7 C 0.046 3.954 8 C -0.128 4.128 9 C -0.024 4.024 10 C -0.085 4.085 11 C -0.038 4.038 12 C -0.134 4.134 13 C 0.312 3.688 14 O -0.794 6.794 15 O -0.653 6.653 16 C 0.472 3.528 17 O -0.698 6.698 18 O -0.722 6.722 19 C -0.070 4.070 20 C -0.126 4.126 21 C -0.123 4.123 22 C -0.133 4.133 23 C -0.139 4.139 24 C -0.123 4.123 25 H 0.110 0.890 26 H 0.039 0.961 27 H 0.073 0.927 28 H 0.185 0.815 29 H 0.109 0.891 30 H 0.213 0.787 31 H 0.135 0.865 32 H 0.241 0.759 33 H 0.211 0.789 34 H 0.199 0.801 35 H 0.157 0.843 36 H 0.321 0.679 37 H 0.340 0.660 38 H 0.164 0.836 39 H 0.152 0.848 40 H 0.139 0.861 41 H 0.122 0.878 42 H 0.098 0.902 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.013 24.793 -7.736 29.050 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 -0.195 4.195 2 C -0.105 4.105 3 C -0.083 4.083 4 N -0.005 5.005 5 H 0.272 0.728 6 H 0.260 0.740 7 C -0.075 4.075 8 C -0.129 4.129 9 C -0.041 4.041 10 C -0.102 4.102 11 C -0.055 4.055 12 C -0.152 4.152 13 C 0.305 3.695 14 O -0.623 6.623 15 O -0.486 6.486 16 C 0.310 3.690 17 O -0.615 6.615 18 O -0.638 6.638 19 C -0.071 4.071 20 C -0.143 4.143 21 C -0.141 4.141 22 C -0.151 4.151 23 C -0.157 4.157 24 C -0.141 4.141 25 H 0.129 0.871 26 H 0.058 0.942 27 H 0.092 0.908 28 H 0.202 0.798 29 H 0.128 0.872 30 H 0.230 0.770 31 H 0.152 0.848 32 H 0.257 0.743 33 H 0.228 0.772 34 H 0.215 0.785 35 H 0.174 0.826 36 H 0.154 0.846 37 H 0.178 0.822 38 H 0.181 0.819 39 H 0.170 0.830 40 H 0.157 0.843 41 H 0.140 0.860 42 H 0.116 0.884 Dipole moment (debyes) X Y Z Total from point charges -13.860 25.581 -7.666 30.087 hybrid contribution 2.421 -2.965 1.422 4.083 sum -11.439 22.616 -6.244 26.102 Atomic orbital electron populations 1.21886 0.90373 1.03492 1.03761 1.20865 0.99013 0.94544 0.96060 1.23452 1.04459 0.92264 0.88140 1.44550 1.19349 1.15697 1.20900 0.72801 0.74023 1.22770 1.06533 0.78964 0.99191 1.20737 0.97131 1.04128 0.90879 1.22368 0.88142 0.89544 1.04025 1.22511 1.00356 0.97223 0.90142 1.22080 0.88248 0.92399 1.02776 1.22176 0.97194 0.96130 0.99701 1.29189 0.61992 0.82142 0.96186 1.93363 1.50936 1.68366 1.49645 1.92901 1.52381 1.70173 1.33189 1.19105 0.79163 0.85769 0.84961 1.90628 1.47775 1.70984 1.52099 1.90715 1.67555 1.24089 1.81453 1.19394 0.99035 0.94159 0.94494 1.21429 0.97441 1.01601 0.93869 1.21510 0.99707 0.94686 0.98207 1.21471 0.98050 0.95851 0.99678 1.21362 0.99076 1.00429 0.94840 1.21179 1.00682 0.95538 0.96708 0.87100 0.94187 0.90844 0.79763 0.87243 0.76976 0.84754 0.74296 0.77202 0.78454 0.82576 0.84618 0.82249 0.81902 0.82992 0.84349 0.86005 0.88353 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.14 0.19 7.84 71.98 0.56 0.76 16 2 C -0.10 -0.52 0.62 -53.67 -0.03 -0.56 16 3 C 0.04 -0.42 2.71 86.31 0.23 -0.19 16 4 N -0.50 7.80 1.51 -517.92 -0.78 7.01 16 5 H 0.43 -0.70 4.36 -89.69 -0.39 -1.09 16 6 H 0.43 -10.67 6.78 -89.69 -0.61 -11.28 16 7 C 0.05 -1.05 4.65 85.56 0.40 -0.66 16 8 C -0.13 2.70 5.38 -19.65 -0.11 2.59 16 9 C -0.02 0.75 9.66 22.24 0.21 0.97 16 10 C -0.09 2.54 10.04 22.33 0.22 2.77 16 11 C -0.04 0.84 10.03 22.24 0.22 1.07 16 12 C -0.13 1.42 9.75 22.49 0.22 1.64 16 13 C 0.31 -2.14 9.76 22.83 0.22 -1.92 16 14 O -0.79 -18.50 17.25 -127.47 -2.20 -20.70 16 15 O -0.65 -6.78 11.62 -123.54 -1.44 -8.21 16 16 C 0.47 12.04 6.46 71.23 0.46 12.50 16 17 O -0.70 -20.14 13.96 22.14 0.31 -19.83 16 18 O -0.72 -28.09 16.03 19.03 0.31 -27.78 16 19 C -0.07 -0.62 4.75 -19.87 -0.09 -0.72 16 20 C -0.13 -0.17 8.98 22.27 0.20 0.03 16 21 C -0.12 -0.29 10.05 22.27 0.22 -0.06 16 22 C -0.13 -0.85 10.05 22.27 0.22 -0.62 16 23 C -0.14 -1.65 10.05 22.27 0.22 -1.43 16 24 C -0.12 -1.96 8.47 22.27 0.19 -1.77 16 25 H 0.11 -1.23 8.14 -2.39 -0.02 -1.25 16 26 H 0.04 0.36 7.33 -2.39 -0.02 0.34 16 27 H 0.07 -0.58 6.65 -2.39 -0.02 -0.60 16 28 H 0.19 -4.57 7.50 -2.39 -0.02 -4.59 16 29 H 0.11 -0.58 7.48 -2.39 -0.02 -0.60 16 30 H 0.21 -8.10 8.00 -2.38 -0.02 -8.12 16 31 H 0.13 -1.93 5.74 -2.39 -0.01 -1.95 16 32 H 0.24 -10.31 8.03 -2.91 -0.02 -10.33 16 33 H 0.21 -7.71 8.06 -2.90 -0.02 -7.73 16 34 H 0.20 -5.34 8.06 -2.91 -0.02 -5.37 16 35 H 0.16 -0.68 7.77 -2.91 -0.02 -0.70 16 36 H 0.32 7.46 8.90 -74.06 -0.66 6.80 16 37 H 0.34 5.62 8.90 -74.06 -0.66 4.96 16 38 H 0.16 -1.45 5.90 -2.91 -0.02 -1.46 16 39 H 0.15 -0.62 8.06 -2.91 -0.02 -0.65 16 40 H 0.14 0.25 8.06 -2.91 -0.02 0.23 16 41 H 0.12 1.20 8.06 -2.91 -0.02 1.18 16 42 H 0.10 2.23 6.51 -2.91 -0.02 2.21 16 Total: 0.00 -92.26 337.91 -2.86 -95.11 By element: Atomic # 1 Polarization: -37.36 SS G_CDS: -2.64 Total: -39.99 kcal Atomic # 6 Polarization: 10.81 SS G_CDS: 3.59 Total: 14.40 kcal Atomic # 7 Polarization: 7.80 SS G_CDS: -0.78 Total: 7.01 kcal Atomic # 8 Polarization: -73.51 SS G_CDS: -3.02 Total: -76.53 kcal Total: -92.26 -2.86 -95.11 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. REAL300018011846.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 190.085 kcal (2) G-P(sol) polarization free energy of solvation -92.260 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 97.825 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.855 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -95.115 kcal (6) G-S(sol) free energy of system = (1) + (5) 94.970 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.71 seconds