Wall clock time and date at job start Mon Jan 13 2020 22:10:54 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 1.53000 * 115.56298 * 2 1 4 4 C 1.53079 * 117.51039 * 214.29624 * 2 1 3 5 5 C 1.52999 * 117.49109 * 145.03995 * 4 2 1 6 6 C 1.52991 * 117.53187 * 359.97438 * 4 2 1 7 7 C 1.52996 * 117.49746 * 145.69126 * 2 1 3 8 8 C 1.50703 * 117.49979 * 214.99882 * 7 2 1 9 9 O 1.21921 * 119.99996 * 159.79429 * 8 7 2 10 10 O 1.21922 * 119.99925 * 339.79963 * 8 7 2 11 11 C 1.50701 * 117.50143 * 359.97438 * 7 2 1 12 12 O 1.21289 * 119.99760 * 312.09319 * 11 7 2 13 13 N 1.34770 * 120.00432 * 132.09307 * 11 7 2 14 14 C 1.46931 * 120.63147 * 173.74411 * 13 11 7 15 15 C 1.53191 * 108.77554 * 233.62953 * 14 13 11 16 16 C 1.53047 * 109.31425 * 305.36572 * 15 14 13 17 17 C 1.53045 * 109.53607 * 61.36627 * 16 15 14 18 18 C 1.53002 * 109.49703 * 178.68485 * 17 16 15 19 Xx 1.57000 * 109.47110 * 294.83641 * 18 17 16 20 19 O 1.42007 * 119.99789 * 0.02562 * 19 18 17 21 20 O 1.41996 * 120.00278 * 179.97438 * 19 18 17 22 21 C 1.46926 * 120.63167 * 353.76637 * 13 11 7 23 22 H 1.09001 * 109.46611 * 325.70461 * 1 2 3 24 23 H 1.08999 * 109.47120 * 85.70062 * 1 2 3 25 24 H 1.08994 * 109.47101 * 205.70679 * 1 2 3 26 25 H 1.09008 * 109.46973 * 202.52699 * 3 2 1 27 26 H 1.09002 * 109.47226 * 322.52937 * 3 2 1 28 27 H 1.08999 * 109.47265 * 82.53090 * 3 2 1 29 28 H 1.08998 * 109.47155 * 179.97438 * 5 4 2 30 29 H 1.09000 * 109.46961 * 299.98918 * 5 4 2 31 30 H 1.08995 * 109.47468 * 59.99413 * 5 4 2 32 31 H 1.08999 * 109.47500 * 328.33760 * 6 4 2 33 32 H 1.08999 * 109.47711 * 88.34172 * 6 4 2 34 33 H 1.09004 * 109.47326 * 208.34312 * 6 4 2 35 34 H 1.08997 * 109.58780 * 353.41549 * 14 13 11 36 35 H 1.08994 * 109.58426 * 113.70102 * 14 13 11 37 36 H 1.09001 * 109.49828 * 65.31751 * 15 14 13 38 37 H 1.08999 * 109.50089 * 185.41716 * 15 14 13 39 38 H 1.08997 * 109.46213 * 181.38397 * 16 15 14 40 39 H 1.08999 * 109.46057 * 301.34630 * 16 15 14 41 40 H 1.08994 * 109.49673 * 58.58718 * 17 16 15 42 41 H 1.09000 * 109.47011 * 54.83489 * 18 17 16 43 42 H 1.08999 * 109.46793 * 174.83550 * 18 17 16 44 43 H 0.96698 * 113.99577 * 179.97438 * 20 19 18 45 44 H 0.96696 * 114.00386 * 180.02562 * 21 19 18 46 45 H 1.08994 * 109.59175 * 246.15960 * 22 13 11 47 46 H 1.09005 * 109.58560 * 6.58581 * 22 13 11 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 2.1902 1.3802 0.0000 4 6 2.2371 -1.1216 -0.7650 5 6 3.5499 -0.7765 -1.4710 6 6 1.3605 -2.1579 -1.4710 7 6 2.2364 -1.1210 0.7649 8 6 3.5290 -0.7811 1.4612 9 8 3.9397 -1.4898 2.3643 10 8 4.1640 0.2027 1.1215 11 6 1.3720 -2.1403 1.4612 12 8 0.4477 -1.7773 2.1576 13 7 1.6259 -3.4552 1.3102 14 6 0.8816 -4.4556 2.0874 15 6 1.8823 -5.3616 2.8117 16 6 2.8571 -5.9557 1.7924 17 6 3.6336 -4.8277 1.1091 18 6 4.6309 -5.4242 0.1139 19 8 5.6500 -6.3539 2.3067 20 8 6.7517 -6.9105 0.1793 21 6 2.6527 -3.9157 0.3654 22 1 -0.3632 0.8490 0.5791 23 1 -0.3633 0.0770 -1.0248 24 1 -0.3633 -0.9259 0.4457 25 1 3.2034 1.2984 -0.3937 26 1 1.6112 2.0600 -0.6252 27 1 2.2265 1.7657 1.0189 28 1 3.9381 -1.6641 -1.9704 29 1 3.3711 0.0065 -2.2079 30 1 4.2757 -0.4260 -0.7373 31 1 0.4356 -2.2939 -0.9105 32 1 1.1275 -1.8113 -2.4779 33 1 1.8938 -3.1068 -1.5278 34 1 0.2482 -3.9531 2.8184 35 1 0.2633 -5.0528 1.4173 36 1 2.4358 -4.7775 3.5470 37 1 1.3464 -6.1666 3.3146 38 1 3.5550 -6.6201 2.3018 39 1 2.3006 -6.5191 1.0434 40 1 4.1706 -4.2487 1.8603 41 1 4.1034 -6.0756 -0.5829 42 1 5.1182 -4.6205 -0.4380 43 1 6.3573 -6.8863 2.6954 44 1 7.3685 -7.3972 0.7429 45 1 2.1808 -4.4705 -0.4454 46 1 3.1878 -3.0569 -0.0398 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850752.mol2 47 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 22:10:54 Heat of formation + Delta-G solvation = -94.787401 kcal Electronic energy + Delta-G solvation = -30113.480175 eV Core-core repulsion = 26043.865546 eV Total energy + Delta-G solvation = -4069.614630 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 299.196 amu Computer time = 1.21 seconds Orbital eigenvalues (eV) -42.42367 -40.18059 -38.81885 -38.15268 -34.90982 -34.67554 -33.45366 -32.78267 -32.21117 -31.92058 -29.55657 -29.50983 -27.63948 -27.03636 -26.39532 -24.11450 -22.83709 -21.90787 -20.85563 -19.21220 -18.86867 -17.80536 -17.25754 -16.84620 -16.31365 -15.99749 -15.81522 -15.70092 -15.49664 -15.43526 -15.09374 -14.91941 -14.59525 -14.47346 -14.33057 -14.16942 -13.84575 -13.78429 -13.53018 -13.20182 -13.15145 -13.06802 -12.86048 -12.74212 -12.65238 -12.34304 -12.09033 -11.89133 -11.77409 -11.59268 -11.36259 -10.87618 -10.80010 -10.55268 -10.30499 -10.06325 -10.00435 -9.95224 -9.67402 -9.36726 -6.30975 -2.04976 1.48825 1.90794 2.35153 2.73360 3.20485 3.27723 3.33278 3.44558 3.59662 3.64831 3.76423 3.95280 3.98354 4.02128 4.06064 4.16039 4.24669 4.30941 4.34420 4.48359 4.61646 4.61750 4.70221 4.74817 4.76775 4.81434 4.83851 4.93195 4.98097 4.98509 5.03043 5.08449 5.11419 5.20507 5.23486 5.29203 5.30260 5.40839 5.52285 5.59950 5.79555 6.21898 6.65619 6.82592 7.11529 8.09328 8.43670 Molecular weight = 299.20amu Principal moments of inertia in cm(-1) A = 0.016185 B = 0.006620 C = 0.005864 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1729.605748 B = 4228.378545 C = 4773.938965 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.109 4.109 2 C -0.089 4.089 3 C -0.097 4.097 4 C -0.064 4.064 5 C -0.138 4.138 6 C -0.125 4.125 7 C -0.240 4.240 8 C 0.520 3.480 9 O -0.732 6.732 10 O -0.695 6.695 11 C 0.582 3.418 12 O -0.579 6.579 13 N -0.594 5.594 14 C 0.108 3.892 15 C -0.129 4.129 16 C -0.110 4.110 17 C -0.170 4.170 18 C 0.411 3.589 19 O -0.740 6.740 20 O -0.793 6.793 21 C 0.132 3.868 22 H 0.047 0.953 23 H 0.089 0.911 24 H 0.055 0.945 25 H 0.069 0.931 26 H 0.072 0.928 27 H 0.014 0.986 28 H 0.085 0.915 29 H 0.074 0.926 30 H 0.053 0.947 31 H 0.051 0.949 32 H 0.095 0.905 33 H 0.094 0.906 34 H 0.064 0.936 35 H 0.120 0.880 36 H 0.018 0.982 37 H 0.105 0.895 38 H 0.077 0.923 39 H 0.122 0.878 40 H 0.072 0.928 41 H 0.217 0.783 42 H 0.167 0.833 43 H 0.322 0.678 44 H 0.323 0.677 45 H 0.155 0.845 46 H 0.091 0.909 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.140 -9.761 -14.182 20.506 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 -0.166 4.166 2 C -0.089 4.089 3 C -0.154 4.154 4 C -0.065 4.065 5 C -0.195 4.195 6 C -0.181 4.181 7 C -0.245 4.245 8 C 0.358 3.642 9 O -0.650 6.650 10 O -0.612 6.612 11 C 0.373 3.627 12 O -0.460 6.460 13 N -0.325 5.325 14 C -0.013 4.013 15 C -0.168 4.168 16 C -0.147 4.147 17 C -0.189 4.189 18 C 0.372 3.628 19 O -0.572 6.572 20 O -0.624 6.624 21 C 0.009 3.991 22 H 0.066 0.934 23 H 0.107 0.893 24 H 0.074 0.926 25 H 0.088 0.912 26 H 0.090 0.910 27 H 0.033 0.967 28 H 0.104 0.896 29 H 0.093 0.907 30 H 0.071 0.929 31 H 0.070 0.930 32 H 0.114 0.886 33 H 0.113 0.887 34 H 0.082 0.918 35 H 0.138 0.862 36 H 0.037 0.963 37 H 0.124 0.876 38 H 0.095 0.905 39 H 0.141 0.859 40 H 0.090 0.910 41 H 0.234 0.766 42 H 0.184 0.816 43 H 0.156 0.844 44 H 0.156 0.844 45 H 0.172 0.828 46 H 0.109 0.891 Dipole moment (debyes) X Y Z Total from point charges -12.389 -8.623 -14.381 20.849 hybrid contribution 1.853 -0.169 2.472 3.094 sum -10.536 -8.793 -11.909 18.170 Atomic orbital electron populations 1.21404 0.90713 1.02073 1.02385 1.21747 0.95077 0.91228 1.00890 1.21234 1.01123 0.93533 0.99513 1.21942 0.98621 0.98838 0.87069 1.21666 0.94896 1.02599 1.00334 1.21792 0.97890 0.97420 1.00980 1.23270 1.01220 1.02192 0.97820 1.17636 0.83183 0.82412 0.80954 1.90655 1.75319 1.59646 1.39371 1.90541 1.62842 1.35187 1.72623 1.19436 0.81690 0.82765 0.78845 1.90539 1.33158 1.80519 1.41743 1.47774 1.37129 1.04984 1.42579 1.21869 0.94002 0.89467 0.95966 1.21862 0.97520 0.99231 0.98143 1.21759 0.97668 0.95594 0.99714 1.22879 0.95531 0.99457 1.01069 1.32502 0.65692 0.86655 0.77996 1.93455 1.47246 1.75062 1.41387 1.93385 1.55517 1.76399 1.37130 1.22122 0.87796 0.98021 0.91172 0.93405 0.89277 0.92564 0.91168 0.90969 0.96733 0.89593 0.90720 0.92872 0.92971 0.88633 0.88720 0.91771 0.86210 0.96287 0.87620 0.90469 0.85935 0.90955 0.76565 0.81554 0.84417 0.84405 0.82798 0.89120 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 C -0.11 -3.59 8.14 71.98 0.59 -3.01 16 2 C -0.09 -3.46 2.70 -52.16 -0.14 -3.60 16 3 C -0.10 -4.05 7.97 71.98 0.57 -3.47 16 4 C -0.06 -2.05 1.48 -52.16 -0.08 -2.13 16 5 C -0.14 -4.33 7.96 71.98 0.57 -3.76 16 6 C -0.12 -2.44 7.72 71.98 0.56 -1.88 16 7 C -0.24 -10.80 1.34 -53.68 -0.07 -10.88 16 8 C 0.52 31.52 6.80 71.24 0.48 32.01 16 9 O -0.73 -50.31 17.39 19.05 0.33 -49.98 16 10 O -0.70 -44.61 12.34 19.05 0.24 -44.37 16 11 C 0.58 24.92 4.32 87.66 0.38 25.30 16 12 O -0.58 -28.29 14.44 -3.06 -0.04 -28.33 16 13 N -0.59 -18.65 2.88 -818.90 -2.36 -21.01 16 14 C 0.11 2.77 6.41 86.36 0.55 3.33 16 15 C -0.13 -3.33 6.08 30.67 0.19 -3.14 16 16 C -0.11 -2.35 5.02 30.63 0.15 -2.19 16 17 C -0.17 -4.15 2.05 -10.71 -0.02 -4.17 16 18 C 0.41 6.79 9.01 71.98 0.65 7.44 16 19 O -0.74 -30.72 14.57 -127.47 -1.86 -32.58 16 20 O -0.79 -31.59 17.78 -127.47 -2.27 -33.86 16 21 C 0.13 2.88 3.50 86.36 0.30 3.18 16 22 H 0.05 1.62 8.09 -2.39 -0.02 1.60 16 23 H 0.09 2.21 8.14 -2.39 -0.02 2.19 16 24 H 0.06 2.00 4.66 -2.39 -0.01 1.98 16 25 H 0.07 3.14 4.80 -2.38 -0.01 3.13 16 26 H 0.07 2.38 8.11 -2.39 -0.02 2.36 16 27 H 0.01 0.67 7.98 -2.39 -0.02 0.65 16 28 H 0.09 1.91 8.09 -2.39 -0.02 1.89 16 29 H 0.07 2.05 8.05 -2.39 -0.02 2.03 16 30 H 0.05 2.31 4.58 -2.39 -0.01 2.30 16 31 H 0.05 1.14 5.81 -2.39 -0.01 1.13 16 32 H 0.09 1.38 8.14 -2.39 -0.02 1.36 16 33 H 0.09 1.16 4.96 -2.39 -0.01 1.14 16 34 H 0.06 2.04 7.05 -2.39 -0.02 2.02 16 35 H 0.12 1.85 8.14 -2.39 -0.02 1.83 16 36 H 0.02 0.68 8.14 -2.39 -0.02 0.66 16 37 H 0.11 2.08 8.14 -2.39 -0.02 2.06 16 38 H 0.08 2.16 5.88 -2.39 -0.01 2.14 16 39 H 0.12 1.22 8.14 -2.39 -0.02 1.20 16 40 H 0.07 2.93 8.03 -2.39 -0.02 2.91 16 41 H 0.22 0.27 8.14 -2.39 -0.02 0.26 16 42 H 0.17 1.89 8.14 -2.39 -0.02 1.87 16 43 H 0.32 12.51 8.90 -74.06 -0.66 11.86 16 44 H 0.32 12.11 8.90 -74.06 -0.66 11.45 16 45 H 0.15 1.09 6.90 -2.39 -0.02 1.07 16 46 H 0.09 2.44 4.46 -2.38 -0.01 2.43 16 Total: -1.00 -110.60 340.28 -2.98 -113.58 By element: Atomic # 1 Polarization: 65.23 SS G_CDS: -1.71 Total: 63.53 kcal Atomic # 6 Polarization: 28.34 SS G_CDS: 4.68 Total: 33.02 kcal Atomic # 7 Polarization: -18.65 SS G_CDS: -2.36 Total: -21.01 kcal Atomic # 8 Polarization: -185.52 SS G_CDS: -3.60 Total: -189.12 kcal Total: -110.60 -2.98 -113.58 kcal The number of atoms in the molecule is 46 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. REAL300009850752.mol2 47 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 18.792 kcal (2) G-P(sol) polarization free energy of solvation -110.597 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -91.804 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.983 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -113.580 kcal (6) G-S(sol) free energy of system = (1) + (5) -94.787 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.21 seconds