Wall clock time and date at job start Wed Jan 15 2020 13:04:34 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 N 1.46496 * 1 3 3 C 1.46507 * 119.99779 * 2 1 4 4 C 1.52995 * 109.47554 * 89.99388 * 3 2 1 5 5 N 1.46496 * 109.47249 * 180.02562 * 4 3 2 6 6 C 1.34784 * 119.99940 * 179.97438 * 5 4 3 7 7 O 1.21594 * 119.99941 * 0.02562 * 6 5 4 8 8 C 1.47507 * 119.99931 * 180.02562 * 6 5 4 9 9 N 1.31177 * 122.57799 * 359.71213 * 8 6 5 10 10 S 1.56196 * 108.93041 * 179.88855 * 9 8 6 11 11 N 1.69338 * 97.40150 * 0.32692 * 10 9 8 12 12 C 1.30915 * 106.29969 * 359.80809 * 11 10 9 13 13 O 1.35792 * 123.73882 * 179.97438 * 12 11 10 14 14 C 1.34769 * 120.00602 * 179.97438 * 2 1 3 15 15 O 1.21520 * 120.00546 * 186.95215 * 14 2 1 16 16 C 1.48100 * 119.99688 * 6.96100 * 14 2 1 17 17 C 1.39550 * 119.96650 * 20.39010 * 16 14 2 18 18 C 1.37946 * 119.90848 * 179.78700 * 17 16 14 19 19 C 1.39099 * 119.90582 * 0.46890 * 18 17 16 20 20 C 1.39433 * 120.34753 * 359.78554 * 19 18 17 21 21 C 1.37896 * 119.80040 * 359.97438 * 20 19 18 22 22 C 1.50543 * 107.92220 * 179.97438 * 20 19 18 23 23 O 1.42648 * 109.35265 * 0.02562 * 22 20 19 24 Xx 1.42093 * 108.78674 * 359.97438 * 23 22 20 25 24 O 1.42000 * 126.47382 * 179.97438 * 24 23 22 26 25 H 1.08997 * 109.46933 * 86.44400 * 1 2 3 27 26 H 1.09007 * 109.46907 * 206.43264 * 1 2 3 28 27 H 1.08994 * 109.47928 * 326.43880 * 1 2 3 29 28 H 1.09007 * 109.46586 * 329.99296 * 3 2 1 30 29 H 1.08992 * 109.47022 * 209.99877 * 3 2 1 31 30 H 1.09000 * 109.47120 * 300.00506 * 4 3 2 32 31 H 1.09004 * 109.46673 * 59.99834 * 4 3 2 33 32 H 0.96999 * 120.00273 * 0.02562 * 5 4 3 34 33 H 1.07992 * 120.04185 * 0.02562 * 17 16 14 35 34 H 1.07996 * 120.04210 * 180.23235 * 18 17 16 36 35 H 1.08001 * 120.02073 * 179.97438 * 21 20 19 37 36 H 1.09002 * 109.50351 * 119.98328 * 22 20 19 38 37 H 1.08997 * 109.50519 * 240.01461 * 22 20 19 39 38 H 0.96697 * 114.00058 * 0.02562 * 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 7 1.4650 0.0000 0.0000 3 6 2.1974 1.2688 0.0000 4 6 2.4523 1.7107 1.4424 5 7 3.1842 2.9797 1.4423 6 6 3.5205 3.5638 2.6096 7 8 3.2169 3.0371 3.6626 8 6 4.2570 4.8418 2.6095 9 7 4.6146 5.4509 1.5041 10 16 5.3683 6.7684 1.8725 11 7 5.2758 6.6092 3.5559 12 6 4.6318 5.4926 3.7845 13 8 4.3594 5.0201 5.0281 14 6 2.1389 -1.1671 0.0005 15 8 3.3474 -1.1709 0.1279 16 6 1.4067 -2.4450 -0.1544 17 6 0.1285 -2.4526 -0.7143 18 6 -0.5507 -3.6441 -0.8620 19 6 0.0365 -4.8336 -0.4435 20 6 1.3113 -4.8294 0.1213 21 6 1.9933 -3.6395 0.2650 22 6 1.6685 -6.2498 0.4693 23 8 0.5910 -7.1109 0.1056 24 8 -1.6950 -6.8037 -0.9500 25 1 -0.3633 0.0637 -1.0257 26 1 -0.3633 -0.9203 0.4575 27 1 -0.3635 0.8563 0.5681 28 1 1.6083 2.0284 -0.5140 29 1 3.1498 1.1385 -0.5138 30 1 1.4999 1.8409 1.9562 31 1 3.0414 0.9510 1.9563 32 1 3.4262 3.4000 0.6023 33 1 -0.3267 -1.5273 -1.0350 34 1 -1.5385 -3.6529 -1.2985 35 1 2.9807 -3.6320 0.7024 36 1 2.5670 -6.5426 -0.0740 37 1 1.8508 -6.3271 1.5411 38 1 -1.8075 -7.7610 -0.8726 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300032057000.mol2 39 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 13:04:34 Heat of formation + Delta-G solvation = 41.237230 kcal Electronic energy + Delta-G solvation = -28777.732907 eV Core-core repulsion = 24175.921135 eV Total energy + Delta-G solvation = -4601.811772 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 350.091 amu Computer time = 22.43 seconds Orbital eigenvalues (eV) -42.10220 -41.29367 -40.19097 -39.40142 -37.41508 -36.43800 -35.68909 -34.66569 -33.23554 -32.80828 -32.68384 -32.21558 -30.43644 -28.24680 -27.26717 -26.72148 -25.15346 -23.61461 -23.04266 -22.31373 -21.12114 -20.63792 -19.53937 -18.54217 -18.39472 -17.87879 -17.10070 -16.97921 -16.75554 -16.64076 -16.17559 -16.00630 -15.91185 -15.78791 -15.64680 -15.39642 -15.18281 -14.82696 -14.69457 -14.51055 -14.39988 -14.14709 -14.00603 -13.48145 -13.20092 -13.09021 -12.58901 -12.44924 -12.38266 -12.28621 -11.67442 -11.44272 -11.34161 -11.06302 -11.02980 -10.87405 -10.58045 -10.20825 -10.17627 -10.06948 -9.94819 -9.85376 -8.56850 -6.98098 -3.08348 -1.07850 -0.49546 -0.42898 0.75890 1.20024 1.31255 1.49020 1.56214 2.08822 2.29048 2.49233 2.74452 2.84471 3.00277 3.21794 3.40835 3.78700 3.82662 3.88970 3.97548 4.12248 4.17529 4.22765 4.34384 4.40115 4.40317 4.41628 4.52902 4.58716 4.64243 4.67023 4.72030 4.83781 4.89735 4.93265 5.22016 5.33593 5.41336 6.09528 6.18906 6.24237 6.55527 6.81723 7.09936 7.22507 Molecular weight = 350.09amu Principal moments of inertia in cm(-1) A = 0.026425 B = 0.001835 C = 0.001800 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1059.338171 B =15253.201526 C =15555.703377 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.034 3.966 2 N -0.597 5.597 3 C 0.118 3.882 4 C 0.107 3.893 5 N -0.699 5.699 6 C 0.602 3.398 7 O -0.556 6.556 8 C -0.085 4.085 9 N -0.468 5.468 10 S 0.519 5.481 11 N -0.644 5.644 12 C 0.355 3.645 13 O -0.733 6.733 14 C 0.556 3.444 15 O -0.558 6.558 16 C -0.108 4.108 17 C -0.036 4.036 18 C -0.100 4.100 19 C 0.288 3.712 20 C -0.080 4.080 21 C -0.028 4.028 22 C 0.077 3.923 23 O -0.519 6.519 24 O -0.656 6.656 25 H 0.117 0.883 26 H 0.102 0.898 27 H 0.092 0.908 28 H 0.132 0.868 29 H 0.088 0.912 30 H 0.072 0.928 31 H 0.041 0.959 32 H 0.418 0.582 33 H 0.238 0.762 34 H 0.211 0.789 35 H 0.179 0.821 36 H 0.085 0.915 37 H 0.084 0.916 38 H 0.351 0.649 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.445 -11.853 -21.674 27.661 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 -0.106 4.106 2 N -0.328 5.328 3 C -0.005 4.005 4 C -0.018 4.018 5 N -0.354 5.354 6 C 0.384 3.616 7 O -0.432 6.432 8 C -0.274 4.274 9 N -0.317 5.317 10 S 0.558 5.442 11 N -0.517 5.517 12 C 0.139 3.861 13 O -0.645 6.645 14 C 0.344 3.656 15 O -0.436 6.436 16 C -0.111 4.111 17 C -0.052 4.052 18 C -0.117 4.117 19 C 0.278 3.722 20 C -0.081 4.081 21 C -0.047 4.047 22 C -0.004 4.004 23 O -0.465 6.465 24 O -0.488 6.488 25 H 0.135 0.865 26 H 0.120 0.880 27 H 0.111 0.889 28 H 0.150 0.850 29 H 0.106 0.894 30 H 0.090 0.910 31 H 0.059 0.941 32 H 0.256 0.744 33 H 0.254 0.746 34 H 0.228 0.772 35 H 0.196 0.804 36 H 0.102 0.898 37 H 0.102 0.898 38 H 0.188 0.812 Dipole moment (debyes) X Y Z Total from point charges -11.414 -10.451 -21.526 26.512 hybrid contribution -0.517 -2.588 1.269 2.928 sum -11.932 -13.038 -20.256 26.883 Atomic orbital electron populations 1.23079 0.76154 1.06138 1.05253 1.47641 1.09015 1.04354 1.71810 1.21616 0.99660 0.85644 0.93614 1.21746 0.96339 0.84041 0.99669 1.45371 1.58403 1.24017 1.07602 1.16944 0.78255 0.82209 0.84174 1.90781 1.55065 1.64193 1.33184 1.22519 1.13100 1.02721 0.89067 1.71925 1.14990 1.12683 1.32151 1.80966 1.45897 1.17465 0.99851 1.77073 1.38154 1.26013 1.10470 1.21164 0.85821 0.86287 0.92874 1.93849 1.73857 1.76167 1.20640 1.18310 0.86571 0.83914 0.76780 1.90884 1.15639 1.87157 1.49949 1.20165 0.96010 0.93149 1.01777 1.23035 0.91096 0.96265 0.94848 1.22202 1.05788 0.83628 1.00076 1.30629 0.82907 0.53525 1.05185 1.22590 0.89100 0.97556 0.98814 1.21089 1.00768 0.86597 0.96230 1.20879 0.93817 0.84917 1.00803 1.94996 1.33593 1.32899 1.84974 1.93401 1.41607 1.26143 1.87691 0.86510 0.87985 0.88935 0.84964 0.89398 0.90997 0.94057 0.74427 0.74605 0.77201 0.80410 0.89795 0.89847 0.81240 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 327. 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 0.03 -0.07 8.65 127.77 1.10 1.04 16 2 N -0.60 -4.99 2.87 -849.92 -2.44 -7.43 16 3 C 0.12 1.48 5.49 86.38 0.47 1.95 16 4 C 0.11 2.60 6.00 86.38 0.52 3.12 16 5 N -0.70 -22.18 5.55 -466.30 -2.59 -24.77 16 6 C 0.60 28.69 7.81 86.69 0.68 29.37 16 7 O -0.56 -31.94 15.72 13.48 0.21 -31.73 16 8 C -0.09 -4.41 6.69 41.98 0.28 -4.13 16 9 N -0.47 -19.43 10.83 -77.92 -0.84 -20.27 16 10 S 0.52 20.77 24.20 -56.49 -1.37 19.40 16 11 N -0.64 -36.35 12.18 -177.25 -2.16 -38.51 16 12 C 0.35 22.40 8.19 85.12 0.70 23.10 16 13 O -0.73 -55.62 17.64 -73.73 -1.30 -56.92 16 14 C 0.56 7.39 7.52 86.86 0.65 8.04 16 15 O -0.56 -13.09 16.18 -3.78 -0.06 -13.15 16 16 C -0.11 -0.77 5.57 -20.03 -0.11 -0.88 16 17 C -0.04 0.03 7.60 22.52 0.17 0.20 16 18 C -0.10 -0.27 10.08 22.41 0.23 -0.04 16 19 C 0.29 3.91 10.27 22.76 0.23 4.15 16 20 C -0.08 -1.04 6.30 -19.71 -0.12 -1.16 16 21 C -0.03 -0.28 9.57 22.50 0.22 -0.06 16 22 C 0.08 1.46 7.74 71.19 0.55 2.01 16 23 O -0.52 -15.78 15.05 -128.57 -1.94 -17.72 16 24 O -0.66 -19.77 18.54 -128.57 -2.38 -22.15 16 25 H 0.12 -1.13 6.99 -2.39 -0.02 -1.15 16 26 H 0.10 -0.46 5.26 -2.38 -0.01 -0.47 16 27 H 0.09 -0.11 8.10 -2.39 -0.02 -0.13 16 28 H 0.13 0.70 8.07 -2.38 -0.02 0.68 16 29 H 0.09 1.33 7.53 -2.39 -0.02 1.31 16 30 H 0.07 1.72 8.14 -2.39 -0.02 1.70 16 31 H 0.04 1.28 8.14 -2.38 -0.02 1.26 16 32 H 0.42 10.75 7.96 -92.71 -0.74 10.01 16 33 H 0.24 -2.15 4.02 -2.91 -0.01 -2.17 16 34 H 0.21 -0.56 8.06 -2.91 -0.02 -0.59 16 35 H 0.18 1.80 7.78 -2.91 -0.02 1.78 16 36 H 0.08 1.36 8.14 -2.39 -0.02 1.34 16 37 H 0.08 1.38 8.14 -2.39 -0.02 1.37 16 38 H 0.35 9.25 9.30 -74.06 -0.69 8.56 16 Total: -1.00 -112.09 351.86 -10.95 -123.04 By element: Atomic # 1 Polarization: 25.15 SS G_CDS: -1.65 Total: 23.50 kcal Atomic # 6 Polarization: 61.14 SS G_CDS: 5.57 Total: 66.71 kcal Atomic # 7 Polarization: -82.95 SS G_CDS: -8.03 Total: -90.98 kcal Atomic # 8 Polarization: -136.20 SS G_CDS: -5.47 Total: -141.67 kcal Atomic # 16 Polarization: 20.77 SS G_CDS: -1.37 Total: 19.40 kcal Total: -112.09 -10.95 -123.04 kcal The number of atoms in the molecule is 38 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. REAL300032057000.mol2 39 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 164.279 kcal (2) G-P(sol) polarization free energy of solvation -112.090 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 52.189 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -10.951 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -123.042 kcal (6) G-S(sol) free energy of system = (1) + (5) 41.237 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.43 seconds