Wall clock time and date at job start Thu Jan 16 2020 19:53:04 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 1.52998 * 1 3 3 N 1.46498 * 112.94300 * 2 1 4 4 C 1.34785 * 119.99890 * 48.40629 * 3 2 1 5 5 O 1.21518 * 119.99867 * 359.97438 * 4 3 2 6 6 C 1.48101 * 119.99796 * 180.02562 * 4 3 2 7 7 C 1.39556 * 119.96662 * 359.97438 * 6 4 3 8 8 C 1.37938 * 119.91093 * 180.30419 * 7 6 4 9 9 C 1.39095 * 119.90575 * 359.44291 * 8 7 6 10 10 C 1.39434 * 120.34502 * 0.56166 * 9 8 7 11 11 C 1.37901 * 119.80399 * 359.71692 * 10 9 8 12 12 C 1.50548 * 107.92538 * 179.72180 * 10 9 8 13 13 O 1.42645 * 109.35045 * 359.97438 * 12 10 9 14 Xx 1.42083 * 108.78859 * 0.02562 * 13 12 10 15 14 O 1.42007 * 126.47602 * 179.97438 * 14 13 12 16 15 C 1.53944 * 113.83859 * 131.68443 * 2 1 3 17 16 N 1.47576 * 86.11968 * 137.96756 * 16 2 1 18 17 C 1.34776 * 134.49649 * 155.35716 * 17 16 2 19 18 O 1.21585 * 120.00463 * 180.02562 * 18 17 16 20 19 C 1.47514 * 119.99535 * 0.02562 * 18 17 16 21 20 N 1.31168 * 122.58398 * 0.02562 * 20 18 17 22 21 S 1.56193 * 108.94092 * 179.97438 * 21 20 18 23 22 N 1.69343 * 97.39499 * 0.02562 * 22 21 20 24 23 C 1.30923 * 106.29894 * 359.75136 * 23 22 21 25 24 O 1.35794 * 123.73773 * 180.20669 * 24 23 22 26 25 C 1.47579 * 91.01381 * 335.36166 * 17 16 2 27 26 H 1.09003 * 109.46879 * 69.66951 * 1 2 3 28 27 H 1.08998 * 109.47034 * 189.66477 * 1 2 3 29 28 H 1.08993 * 109.47438 * 309.67145 * 1 2 3 30 29 H 0.97001 * 120.00324 * 228.40585 * 3 2 1 31 30 H 1.08002 * 120.04216 * 0.02562 * 7 6 4 32 31 H 1.08004 * 120.04726 * 179.70008 * 8 7 6 33 32 H 1.07995 * 120.02210 * 180.02562 * 11 10 9 34 33 H 1.08997 * 109.50183 * 119.98479 * 12 10 9 35 34 H 1.08998 * 109.50219 * 240.05495 * 12 10 9 36 35 H 0.96698 * 113.99987 * 0.02562 * 15 14 13 37 36 H 1.09003 * 113.76805 * 252.26730 * 16 2 1 38 37 H 1.09004 * 113.76820 * 23.66007 * 16 2 1 39 38 H 1.09008 * 113.77095 * 270.33821 * 26 17 16 40 39 H 1.08998 * 113.77548 * 138.94296 * 26 17 16 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 7 2.1011 1.3491 0.0000 4 6 1.6502 2.2718 0.8730 5 8 0.7696 1.9846 1.6597 6 6 2.2271 3.6358 0.8726 7 6 3.2379 3.9648 -0.0316 8 6 3.7788 5.2337 -0.0268 9 6 3.3072 6.1852 0.8715 10 6 2.2974 5.8601 1.7765 11 6 1.7598 4.5902 1.7765 12 6 2.0111 7.0810 2.6095 13 8 2.8633 8.1470 2.1944 14 8 4.6747 8.4396 0.4430 15 6 2.1522 -0.9364 1.0516 16 7 3.1121 -1.3180 -0.0023 17 6 4.3646 -1.8158 -0.0040 18 8 4.9286 -2.0394 -1.0576 19 6 5.0512 -2.0893 1.2727 20 7 4.4908 -1.8676 2.4377 21 16 5.4934 -2.2672 3.5668 22 7 6.7620 -2.7697 2.5639 23 6 6.3441 -2.6080 1.3338 24 8 7.0887 -2.9086 0.2387 25 6 2.1499 -0.9354 -1.0538 26 1 -0.3633 0.3571 -0.9637 27 1 -0.3633 -1.0131 0.1725 28 1 -0.3634 0.6560 0.7909 29 1 2.8037 1.5784 -0.6282 30 1 3.5993 3.2256 -0.7312 31 1 4.5646 5.4893 -0.7223 32 1 0.9773 4.3348 2.4755 33 1 0.9697 7.3750 2.4784 34 1 2.1963 6.8564 3.6599 35 1 4.7621 9.3512 0.7534 36 1 2.6076 -0.4124 1.8919 37 1 1.4939 -1.7482 1.3613 38 1 1.4910 -1.7470 -1.3628 39 1 2.6034 -0.4106 -1.8947 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300033644509.mol2 40 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 19:53:04 Heat of formation + Delta-G solvation = 63.447738 kcal Electronic energy + Delta-G solvation = -31456.359154 eV Core-core repulsion = 26727.284362 eV Total energy + Delta-G solvation = -4729.074792 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 362.091 amu Computer time = 12.21 seconds Orbital eigenvalues (eV) -42.30516 -41.46962 -40.60336 -39.57313 -38.50428 -36.78202 -35.19076 -34.68932 -32.95221 -32.79976 -32.25800 -31.70652 -31.19754 -28.53972 -27.31538 -27.08365 -26.31153 -25.27832 -23.48005 -22.33390 -21.57395 -20.71388 -20.15237 -19.54379 -19.26252 -17.96046 -17.47281 -17.08279 -17.02202 -16.67927 -16.38203 -16.36015 -16.28055 -15.93422 -15.58027 -15.35749 -15.31149 -15.00934 -14.88785 -14.63225 -14.38416 -14.22552 -14.03275 -13.76804 -13.55159 -13.21436 -13.16108 -12.90870 -12.70347 -12.59565 -12.34296 -11.84063 -11.55455 -11.30005 -11.06835 -10.96890 -10.84442 -10.78921 -10.58919 -10.30765 -10.06664 -9.89910 -9.74581 -9.41218 -8.58277 -6.71800 -2.98164 -1.11475 -0.54407 -0.42693 0.75293 1.20032 1.29027 1.53375 1.66808 1.80514 2.14579 2.48470 2.61000 2.68874 3.03179 3.12338 3.14736 3.37839 3.56726 3.74034 3.85406 3.97750 4.09721 4.11446 4.11751 4.16095 4.32162 4.34990 4.48527 4.48680 4.56026 4.60650 4.65882 4.68282 4.80622 4.90171 4.93597 5.02616 5.05727 5.40280 5.50212 6.22829 6.29515 6.50960 6.92701 7.07954 7.17392 7.17581 Molecular weight = 362.09amu Principal moments of inertia in cm(-1) A = 0.010405 B = 0.002841 C = 0.002595 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2690.257418 B = 9853.314232 C =10786.659587 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.150 4.150 2 C 0.155 3.845 3 N -0.696 5.696 4 C 0.574 3.426 5 O -0.527 6.527 6 C -0.119 4.119 7 C -0.010 4.010 8 C -0.125 4.125 9 C 0.300 3.700 10 C -0.115 4.115 11 C 0.028 3.972 12 C 0.082 3.918 13 O -0.404 6.404 14 O -0.999 6.999 15 C 0.107 3.893 16 N -0.638 5.638 17 C 0.622 3.378 18 O -0.558 6.558 19 C -0.078 4.078 20 N -0.461 5.461 21 S 0.501 5.499 22 N -0.645 5.645 23 C 0.354 3.646 24 O -0.732 6.732 25 C 0.108 3.892 26 H 0.080 0.920 27 H 0.084 0.916 28 H 0.088 0.912 29 H 0.412 0.588 30 H 0.194 0.806 31 H 0.177 0.823 32 H 0.221 0.779 33 H 0.242 0.758 34 H 0.237 0.763 35 H 0.279 0.721 36 H 0.078 0.922 37 H 0.108 0.892 38 H 0.125 0.875 39 H 0.096 0.904 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -27.602 9.437 4.876 29.575 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 -0.208 4.208 2 C 0.068 3.932 3 N -0.348 5.348 4 C 0.360 3.640 5 O -0.405 6.405 6 C -0.122 4.122 7 C -0.028 4.028 8 C -0.142 4.142 9 C 0.288 3.712 10 C -0.116 4.116 11 C 0.010 3.990 12 C 0.000 4.000 13 O -0.346 6.346 14 O -0.815 6.815 15 C -0.016 4.016 16 N -0.374 5.374 17 C 0.408 3.592 18 O -0.434 6.434 19 C -0.267 4.267 20 N -0.310 5.310 21 S 0.540 5.460 22 N -0.518 5.518 23 C 0.138 3.862 24 O -0.645 6.645 25 C -0.013 4.013 26 H 0.099 0.901 27 H 0.103 0.897 28 H 0.107 0.893 29 H 0.250 0.750 30 H 0.211 0.789 31 H 0.194 0.806 32 H 0.238 0.762 33 H 0.255 0.745 34 H 0.250 0.750 35 H 0.107 0.893 36 H 0.097 0.903 37 H 0.126 0.874 38 H 0.143 0.857 39 H 0.114 0.886 Dipole moment (debyes) X Y Z Total from point charges -27.324 8.476 5.974 29.226 hybrid contribution 2.136 1.318 -2.048 3.239 sum -25.189 9.793 3.927 27.309 Atomic orbital electron populations 1.22063 0.88973 1.04937 1.04801 1.21797 0.95520 0.80859 0.95057 1.45560 1.40752 1.10574 1.37883 1.17806 0.82042 0.83608 0.80512 1.90772 1.30601 1.80168 1.38916 1.20359 0.98316 0.95256 0.98264 1.21744 0.92294 0.91253 0.97478 1.21827 1.03180 0.89084 1.00150 1.29818 0.91959 0.49010 1.00426 1.22395 0.93782 0.97889 0.97510 1.21221 0.97016 0.84474 0.96276 1.23024 0.96811 0.83670 0.96529 1.95377 1.35923 1.44774 1.58562 1.93432 1.84354 1.24596 1.79071 1.23889 0.87899 0.96938 0.92889 1.49842 1.11027 1.63640 1.12937 1.16529 0.80744 0.76350 0.85605 1.90787 1.66631 1.53347 1.32676 1.22550 0.96813 1.14430 0.92878 1.72106 1.34903 1.18947 1.05043 1.81044 0.96559 1.50225 1.18133 1.77094 1.26523 1.41635 1.06524 1.21205 0.89348 0.86250 0.89420 1.93850 1.64945 1.71381 1.34303 1.23861 0.87955 0.96986 0.92487 0.90067 0.89691 0.89340 0.74961 0.78889 0.80607 0.76235 0.74535 0.74983 0.89260 0.90340 0.87392 0.85681 0.88586 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 167. 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 -1.26 9.06 71.98 0.65 -0.61 16 2 C 0.16 2.06 1.27 5.36 0.01 2.06 16 3 N -0.70 -7.32 5.29 -430.16 -2.28 -9.60 16 4 C 0.57 5.50 7.55 86.86 0.66 6.16 16 5 O -0.53 -7.00 13.83 -3.77 -0.05 -7.06 16 6 C -0.12 -0.64 5.88 -20.03 -0.12 -0.76 16 7 C -0.01 -0.06 9.53 22.52 0.21 0.16 16 8 C -0.12 -1.56 10.08 22.40 0.23 -1.34 16 9 C 0.30 5.32 10.27 22.76 0.23 5.55 16 10 C -0.11 -0.66 6.30 -19.70 -0.12 -0.78 16 11 C 0.03 0.04 9.58 22.50 0.22 0.25 16 12 C 0.08 0.33 7.74 71.19 0.55 0.88 16 13 O -0.40 -10.46 15.05 -128.57 -1.94 -12.39 16 14 O -1.00 -53.75 18.54 -128.57 -2.38 -56.13 16 15 C 0.11 2.29 7.09 86.48 0.61 2.90 16 16 N -0.64 -18.98 3.61 -839.78 -3.03 -22.01 16 17 C 0.62 28.61 8.04 86.69 0.70 29.30 16 18 O -0.56 -30.92 16.45 13.51 0.22 -30.69 16 19 C -0.08 -3.94 6.68 41.98 0.28 -3.66 16 20 N -0.46 -18.94 9.33 -77.90 -0.73 -19.67 16 21 S 0.50 20.10 24.20 -56.49 -1.37 18.73 16 22 N -0.64 -36.34 12.18 -177.22 -2.16 -38.50 16 23 C 0.35 22.14 8.19 85.12 0.70 22.83 16 24 O -0.73 -55.00 17.64 -73.75 -1.30 -56.30 16 25 C 0.11 1.87 8.11 86.48 0.70 2.58 16 26 H 0.08 0.44 8.14 -2.39 -0.02 0.42 16 27 H 0.08 0.57 7.98 -2.39 -0.02 0.55 16 28 H 0.09 0.98 5.45 -2.39 -0.01 0.97 16 29 H 0.41 3.23 6.66 -92.71 -0.62 2.61 16 30 H 0.19 0.22 6.39 -2.91 -0.02 0.20 16 31 H 0.18 2.49 8.06 -2.91 -0.02 2.47 16 32 H 0.22 -1.05 7.64 -2.91 -0.02 -1.07 16 33 H 0.24 -1.48 8.14 -2.39 -0.02 -1.50 16 34 H 0.24 -1.15 8.14 -2.39 -0.02 -1.17 16 35 H 0.28 14.74 9.30 -74.06 -0.69 14.05 16 36 H 0.08 1.96 7.32 -2.39 -0.02 1.94 16 37 H 0.11 1.99 7.99 -2.39 -0.02 1.97 16 38 H 0.13 1.63 8.10 -2.38 -0.02 1.61 16 39 H 0.10 1.52 8.11 -2.39 -0.02 1.50 16 Total: -1.00 -132.48 358.91 -11.04 -143.52 By element: Atomic # 1 Polarization: 26.08 SS G_CDS: -1.54 Total: 24.55 kcal Atomic # 6 Polarization: 60.04 SS G_CDS: 5.50 Total: 65.54 kcal Atomic # 7 Polarization: -81.58 SS G_CDS: -8.19 Total: -89.77 kcal Atomic # 8 Polarization: -157.12 SS G_CDS: -5.45 Total: -162.57 kcal Atomic # 16 Polarization: 20.10 SS G_CDS: -1.37 Total: 18.73 kcal Total: -132.48 -11.04 -143.52 kcal The number of atoms in the molecule is 39 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. REAL300033644509.mol2 40 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 206.972 kcal (2) G-P(sol) polarization free energy of solvation -132.484 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 74.489 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.041 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -143.525 kcal (6) G-S(sol) free energy of system = (1) + (5) 63.448 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.21 seconds