Wall clock time and date at job start Wed Jan 15 2020 12:38:46 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 1.21280 * 1 3 3 C 1.50702 * 120.00056 * 2 1 4 4 C 1.53006 * 109.47156 * 359.97438 * 3 2 1 5 5 O 1.42659 * 109.50249 * 294.89793 * 4 3 2 6 Xx 1.42108 * 108.78558 * 240.01333 * 5 4 3 7 6 O 1.41998 * 126.48458 * 180.02562 * 6 5 4 8 7 C 1.57036 * 107.03791 * 359.97438 * 6 5 4 9 8 C 1.39087 * 132.97052 * 179.97438 * 8 6 5 10 9 C 1.38069 * 119.70585 * 180.02562 * 9 8 6 11 10 C 1.38388 * 120.06323 * 0.02662 * 10 9 8 12 11 C 1.38370 * 120.37545 * 359.97438 * 11 10 9 13 12 C 1.37970 * 120.07484 * 359.97438 * 12 11 10 14 13 N 1.34772 * 119.99990 * 179.97438 * 2 1 3 15 14 C 1.46498 * 120.00177 * 0.02562 * 14 2 1 16 15 H 1.08993 * 112.84768 * 313.96984 * 15 14 2 17 16 C 1.53778 * 113.61449 * 85.16878 * 15 14 2 18 17 C 1.53782 * 87.07927 * 89.11655 * 17 15 14 19 18 H 1.09011 * 113.61319 * 140.06679 * 18 17 15 20 19 N 1.46501 * 113.61580 * 270.87827 * 18 17 15 21 20 C 1.34770 * 120.00054 * 201.85874 * 20 18 17 22 21 O 1.21598 * 120.00445 * 0.02562 * 21 20 18 23 22 C 1.47515 * 120.00060 * 180.02562 * 21 20 18 24 23 N 1.31174 * 122.57658 * 359.97438 * 23 21 20 25 24 S 1.56191 * 108.93688 * 180.02562 * 24 23 21 26 25 N 1.69343 * 97.39936 * 0.02562 * 25 24 23 27 26 C 1.30925 * 106.29634 * 359.97438 * 26 25 24 28 27 O 1.35790 * 123.73370 * 179.97438 * 27 26 25 29 28 C 1.53776 * 87.08333 * 25.43344 * 18 17 15 30 29 H 1.09000 * 109.47387 * 119.99771 * 3 2 1 31 30 H 1.09000 * 109.47262 * 240.00226 * 3 2 1 32 31 H 1.09001 * 109.49642 * 54.92589 * 4 3 2 33 32 H 0.96697 * 113.99252 * 359.97283 * 7 6 5 34 33 H 1.08001 * 120.15059 * 0.05201 * 9 8 6 35 34 H 1.08010 * 119.96678 * 180.02562 * 10 9 8 36 35 H 1.07998 * 119.81545 * 180.02562 * 11 10 9 37 36 H 1.08008 * 119.96177 * 180.02562 * 12 11 10 38 37 H 0.97006 * 120.00287 * 180.02562 * 14 2 1 39 38 H 1.08994 * 113.61406 * 334.56944 * 17 15 14 40 39 H 1.08998 * 113.61540 * 203.66194 * 17 15 14 41 40 H 0.96999 * 119.99554 * 21.86635 * 20 18 17 42 41 H 1.09004 * 113.61376 * 89.11367 * 29 18 17 43 42 H 1.08998 * 113.61504 * 220.02045 * 29 18 17 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 1.9663 1.3051 0.0000 4 6 0.9721 2.4681 -0.0006 5 8 0.2327 2.4619 -1.2207 6 8 -0.0937 4.0790 -3.1479 7 6 1.4350 4.5360 -1.0060 8 6 2.0003 5.7983 -1.1525 9 6 2.8434 6.2882 -0.1750 10 6 3.1240 5.5248 0.9447 11 6 2.5633 4.2686 1.0935 12 6 1.7186 3.7691 0.1237 13 7 1.8867 -1.1672 0.0005 14 6 1.1542 -2.4359 0.0005 15 1 0.3384 -2.4536 0.7231 16 6 0.7440 -2.9104 -1.4035 17 6 2.1003 -3.6321 -1.4701 18 1 2.0488 -4.6163 -1.9358 19 7 3.1804 -2.8029 -2.0106 20 6 4.2770 -3.3836 -2.5365 21 8 4.3698 -4.5958 -2.5628 22 6 5.3648 -2.5487 -3.0802 23 7 5.3175 -1.2378 -3.0782 24 16 6.6259 -0.6824 -3.7257 25 7 7.3549 -2.1742 -4.0584 26 6 6.5221 -3.0923 -3.6368 27 8 6.7587 -4.4260 -3.7319 28 6 2.0652 -3.6731 0.0667 29 1 2.5930 1.3629 0.8900 30 1 2.5930 1.3629 -0.8900 31 1 0.2866 2.3611 0.8400 32 1 -0.6757 3.4160 -3.5439 33 1 1.7804 6.3930 -2.0269 34 1 3.2843 7.2681 -0.2843 35 1 3.7837 5.9120 1.7070 36 1 2.7866 3.6786 1.9703 37 1 2.8567 -1.1672 0.0009 38 1 0.6444 -2.1006 -2.1263 39 1 -0.1108 -3.5866 -1.4035 40 1 3.1063 -1.8360 -1.9898 41 1 1.5714 -4.5579 0.4687 42 1 3.0321 -3.4790 0.5309 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300031904470.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:38:46 Heat of formation + Delta-G solvation = 39.879324 kcal Electronic energy + Delta-G solvation = -33581.866190 eV Core-core repulsion = 28696.231776 eV Total energy + Delta-G solvation = -4885.634415 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 13.89 seconds Orbital eigenvalues (eV) -41.90649 -41.17445 -40.78867 -39.78801 -38.73180 -36.73595 -35.19051 -34.57719 -33.61183 -32.75471 -32.59889 -32.18582 -31.77691 -30.85727 -27.71704 -26.83757 -26.05514 -24.87400 -23.59785 -22.82264 -22.01744 -21.31960 -20.93245 -20.49107 -19.58604 -18.58017 -18.31131 -17.47166 -17.38904 -17.10020 -16.83600 -16.70308 -16.40629 -16.03463 -15.90447 -15.67132 -15.37827 -15.30493 -15.14398 -14.97473 -14.86970 -14.55454 -14.23618 -13.96183 -13.65836 -13.57626 -13.47795 -13.38892 -12.96687 -12.83800 -12.60434 -12.43370 -12.39330 -12.07836 -11.48102 -11.35775 -11.10505 -11.02591 -11.00879 -10.96411 -10.64829 -10.59353 -10.30071 -10.24134 -10.02524 -9.89029 -9.78912 -8.58593 -6.81493 -2.82665 -0.54911 -0.46074 -0.28561 0.73458 1.29948 1.53230 1.60365 1.96242 2.10622 2.22336 2.46226 2.82925 2.91001 3.34406 3.40407 3.50987 3.66325 3.75704 3.76665 3.85073 3.85536 3.94637 4.05215 4.08933 4.10327 4.28181 4.36357 4.55544 4.61151 4.63050 4.71222 4.72455 4.76085 4.78515 4.81875 4.93595 4.94050 4.97773 5.03368 5.32019 5.36147 5.43988 5.62816 6.16135 6.45067 6.50058 6.51043 7.08411 7.18605 7.21529 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.008138 B = 0.002997 C = 0.002432 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3439.676224 B = 9340.225037 C =11509.974396 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.569 6.569 2 C 0.517 3.483 3 C -0.158 4.158 4 C 0.117 3.883 5 O -0.454 6.454 6 O -0.785 6.785 7 C 0.260 3.740 8 C -0.122 4.122 9 C -0.047 4.047 10 C -0.070 4.070 11 C -0.061 4.061 12 C -0.078 4.078 13 N -0.712 5.712 14 C 0.128 3.872 15 H 0.104 0.896 16 C -0.148 4.148 17 C 0.103 3.897 18 H 0.088 0.912 19 N -0.689 5.689 20 C 0.605 3.395 21 O -0.549 6.549 22 C -0.085 4.085 23 N -0.473 5.473 24 S 0.519 5.481 25 N -0.640 5.640 26 C 0.357 3.643 27 O -0.730 6.730 28 C -0.135 4.135 29 H 0.152 0.848 30 H 0.099 0.901 31 H 0.114 0.886 32 H 0.323 0.677 33 H 0.176 0.824 34 H 0.215 0.785 35 H 0.212 0.788 36 H 0.210 0.790 37 H 0.409 0.591 38 H 0.053 0.947 39 H 0.127 0.873 40 H 0.408 0.592 41 H 0.134 0.866 42 H 0.077 0.923 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.182 26.523 22.244 35.164 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 -0.448 6.448 2 C 0.305 3.695 3 C -0.197 4.197 4 C 0.053 3.947 5 O -0.401 6.401 6 O -0.614 6.614 7 C 0.252 3.748 8 C -0.139 4.139 9 C -0.063 4.063 10 C -0.086 4.086 11 C -0.078 4.078 12 C -0.079 4.079 13 N -0.365 5.365 14 C 0.022 3.978 15 H 0.122 0.878 16 C -0.187 4.187 17 C -0.002 4.002 18 H 0.106 0.894 19 N -0.343 5.343 20 C 0.387 3.613 21 O -0.425 6.425 22 C -0.274 4.274 23 N -0.322 5.322 24 S 0.558 5.442 25 N -0.514 5.514 26 C 0.140 3.860 27 O -0.642 6.642 28 C -0.173 4.173 29 H 0.170 0.830 30 H 0.117 0.883 31 H 0.130 0.870 32 H 0.155 0.845 33 H 0.193 0.807 34 H 0.232 0.768 35 H 0.229 0.771 36 H 0.226 0.774 37 H 0.245 0.755 38 H 0.072 0.928 39 H 0.145 0.855 40 H 0.245 0.755 41 H 0.152 0.848 42 H 0.096 0.904 Dipole moment (debyes) X Y Z Total from point charges -5.902 27.405 21.938 35.596 hybrid contribution -1.453 -2.473 -1.694 3.331 sum -7.355 24.932 20.243 32.947 Atomic orbital electron populations 1.90719 1.15789 1.88081 1.50192 1.20938 0.87873 0.86139 0.74581 1.22387 0.99341 0.90697 1.07323 1.20437 0.92727 0.88822 0.92725 1.95163 1.56930 1.59361 1.28620 1.93384 1.69912 1.43037 1.55057 1.30166 0.82837 0.91928 0.69892 1.22302 0.96393 0.91208 1.04021 1.22055 0.92809 1.02544 0.88926 1.22342 0.96703 0.91425 0.98177 1.21747 0.91855 0.97340 0.96875 1.22423 0.99476 0.95330 0.90649 1.45878 1.10498 1.04889 1.75210 1.21873 0.95593 0.83075 0.97211 0.87826 1.23766 0.96655 1.00395 0.97923 1.22160 0.86650 0.95392 0.96026 0.89364 1.45454 1.17194 1.10463 1.61201 1.16973 0.81169 0.86031 0.77108 1.90775 1.79434 1.14934 1.57342 1.22531 1.01436 0.88988 1.14436 1.71929 1.27966 1.13240 1.19096 1.80925 1.00440 1.17119 1.45676 1.77087 1.31589 1.01488 1.41234 1.21122 0.86697 0.92323 0.85811 1.93850 1.86532 1.07778 1.76089 1.23708 1.00622 0.98497 0.94507 0.83023 0.88296 0.87002 0.84486 0.80675 0.76812 0.77075 0.77359 0.75481 0.92772 0.85514 0.75450 0.84808 0.90410 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 157. 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 -0.57 -19.82 15.36 10.66 0.16 -19.66 16 2 C 0.52 13.25 7.71 87.66 0.68 13.93 16 3 C -0.16 -2.84 5.40 29.85 0.16 -2.68 16 4 C 0.12 2.57 3.12 29.79 0.09 2.66 16 5 O -0.45 -17.32 13.93 -121.96 -1.70 -19.02 16 6 O -0.79 -36.21 18.54 -128.58 -2.38 -38.60 16 7 C 0.26 4.75 10.28 22.77 0.23 4.98 16 8 C -0.12 -0.87 10.09 22.43 0.23 -0.65 16 9 C -0.05 0.20 10.04 22.27 0.22 0.43 16 10 C -0.07 0.50 10.04 22.34 0.22 0.72 16 11 C -0.06 0.11 10.04 22.24 0.22 0.33 16 12 C -0.08 -0.89 5.57 -19.69 -0.11 -1.00 16 13 N -0.71 -15.76 4.34 -440.05 -1.91 -17.67 16 14 C 0.13 2.86 4.00 45.52 0.18 3.04 16 15 H 0.10 2.20 8.04 -2.39 -0.02 2.18 16 16 C -0.15 -3.81 7.62 31.12 0.24 -3.58 16 17 C 0.10 3.09 4.28 45.52 0.19 3.29 16 18 H 0.09 2.98 7.54 -2.38 -0.02 2.96 16 19 N -0.69 -25.34 4.96 -443.21 -2.20 -27.53 16 20 C 0.60 30.17 7.81 86.69 0.68 30.85 16 21 O -0.55 -32.19 15.36 13.46 0.21 -31.98 16 22 C -0.09 -4.54 6.69 41.98 0.28 -4.25 16 23 N -0.47 -20.50 10.83 -77.91 -0.84 -21.35 16 24 S 0.52 21.29 24.20 -56.49 -1.37 19.92 16 25 N -0.64 -36.53 12.18 -177.23 -2.16 -38.69 16 26 C 0.36 22.80 8.19 85.12 0.70 23.50 16 27 O -0.73 -55.78 17.64 -73.71 -1.30 -57.08 16 28 C -0.13 -2.95 7.57 31.12 0.24 -2.72 16 29 H 0.15 0.97 8.14 -2.39 -0.02 0.95 16 30 H 0.10 1.96 8.14 -2.39 -0.02 1.95 16 31 H 0.11 2.38 7.95 -2.39 -0.02 2.36 16 32 H 0.32 14.52 9.30 -74.06 -0.69 13.83 16 33 H 0.18 1.25 8.06 -2.91 -0.02 1.22 16 34 H 0.22 -2.68 8.06 -2.91 -0.02 -2.71 16 35 H 0.21 -3.34 8.06 -2.91 -0.02 -3.37 16 36 H 0.21 -1.91 8.06 -2.91 -0.02 -1.94 16 37 H 0.41 7.99 7.83 -92.70 -0.73 7.27 16 38 H 0.05 1.68 8.14 -2.39 -0.02 1.66 16 39 H 0.13 2.65 8.14 -2.39 -0.02 2.63 16 40 H 0.41 13.73 6.68 -92.71 -0.62 13.11 16 41 H 0.13 2.23 8.14 -2.38 -0.02 2.22 16 42 H 0.08 1.78 8.13 -2.39 -0.02 1.76 16 Total: -1.00 -125.37 384.17 -11.33 -136.70 By element: Atomic # 1 Polarization: 48.39 SS G_CDS: -2.30 Total: 46.09 kcal Atomic # 6 Polarization: 64.40 SS G_CDS: 4.46 Total: 68.86 kcal Atomic # 7 Polarization: -98.13 SS G_CDS: -7.11 Total: -105.23 kcal Atomic # 8 Polarization: -161.33 SS G_CDS: -5.01 Total: -166.34 kcal Atomic # 16 Polarization: 21.29 SS G_CDS: -1.37 Total: 19.92 kcal Total: -125.37 -11.33 -136.70 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. REAL300031904470.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 176.581 kcal (2) G-P(sol) polarization free energy of solvation -125.371 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 51.210 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.331 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -136.702 kcal (6) G-S(sol) free energy of system = (1) + (5) 39.879 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.89 seconds