Wall clock time and date at job start Wed Jan 15 2020 13:28:39 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 1.46497 * 1 3 3 C 1.46501 * 120.00021 * 2 1 4 4 C 1.53001 * 109.47051 * 90.00064 * 3 2 1 5 5 N 1.46493 * 109.47137 * 180.02562 * 4 3 2 6 6 C 1.34781 * 120.00117 * 179.97438 * 5 4 3 7 7 O 1.21281 * 119.99762 * 0.02562 * 6 5 4 8 8 C 1.50701 * 120.00000 * 179.97438 * 6 5 4 9 9 C 1.52996 * 109.46857 * 180.02562 * 8 6 5 10 10 O 1.42664 * 109.50306 * 294.89333 * 9 8 6 11 Xx 1.42109 * 108.78398 * 240.01907 * 10 9 8 12 11 O 1.42000 * 126.47501 * 180.02562 * 11 10 9 13 12 C 1.57029 * 107.04387 * 359.97438 * 11 10 9 14 13 C 1.39085 * 132.97192 * 179.97438 * 13 11 10 15 14 C 1.38071 * 119.70869 * 180.25523 * 14 13 11 16 15 C 1.38392 * 120.05635 * 359.53620 * 15 14 13 17 16 C 1.38366 * 120.37964 * 0.44911 * 16 15 14 18 17 C 1.37971 * 120.07686 * 359.78520 * 17 16 15 19 18 C 1.34773 * 120.00337 * 180.02562 * 2 1 3 20 19 O 1.21590 * 120.00387 * 185.41339 * 19 2 1 21 20 C 1.47515 * 119.99814 * 5.40817 * 19 2 1 22 21 N 1.31174 * 122.58051 * 5.63899 * 21 19 2 23 22 S 1.56194 * 108.93561 * 179.89110 * 22 21 19 24 23 N 1.69344 * 97.40081 * 0.32973 * 23 22 21 25 24 C 1.30924 * 106.29590 * 359.80727 * 24 23 22 26 25 O 1.35794 * 123.73649 * 179.97438 * 25 24 23 27 26 H 1.08999 * 109.47390 * 95.31766 * 1 2 3 28 27 H 1.09005 * 109.47125 * 215.31305 * 1 2 3 29 28 H 1.09002 * 109.47229 * 335.30998 * 1 2 3 30 29 H 1.09005 * 109.46808 * 330.00740 * 3 2 1 31 30 H 1.08996 * 109.47501 * 210.00757 * 3 2 1 32 31 H 1.09004 * 109.46733 * 60.00092 * 4 3 2 33 32 H 1.08995 * 109.47068 * 300.00427 * 4 3 2 34 33 H 0.97004 * 120.00249 * 0.02562 * 5 4 3 35 34 H 1.08998 * 109.47258 * 60.00046 * 8 6 5 36 35 H 1.09000 * 109.46971 * 300.00029 * 8 6 5 37 36 H 1.09001 * 109.50489 * 54.92418 * 9 8 6 38 37 H 0.96699 * 114.00219 * 359.97122 * 12 11 10 39 38 H 1.07999 * 120.14604 * 359.97438 * 14 13 11 40 39 H 1.08003 * 119.97120 * 179.72596 * 15 14 13 41 40 H 1.08001 * 119.80756 * 180.21221 * 16 15 14 42 41 H 1.08004 * 119.96058 * 179.76216 * 17 16 15 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 2.1975 1.2687 0.0000 4 6 2.4525 1.7104 1.4425 5 7 3.1844 2.9794 1.4425 6 6 3.5208 3.5633 2.6098 7 8 3.2180 3.0379 3.6601 8 6 4.2743 4.8684 2.6098 9 6 4.5292 5.3101 4.0522 10 8 3.2852 5.5953 4.6899 11 8 2.2351 7.6300 5.7817 12 6 4.6698 7.5641 4.6856 13 6 5.2308 8.8289 4.8273 14 6 6.4982 9.0741 4.3375 15 6 7.2094 8.0619 3.7172 16 6 6.6544 6.8024 3.5750 17 6 5.3868 6.5470 4.0562 18 6 2.1389 -1.1671 -0.0005 19 8 3.3507 -1.1695 0.0988 20 6 1.4063 -2.4418 -0.1215 21 7 0.1139 -2.4957 -0.3391 22 16 -0.3256 -3.9928 -0.4131 23 7 1.1986 -4.6810 -0.1467 24 6 2.0334 -3.6821 -0.0073 25 8 3.3626 -3.8367 0.2234 26 1 -0.3634 -0.0952 -1.0232 27 1 -0.3634 -0.8386 0.5941 28 1 -0.3634 0.9337 0.4293 29 1 1.6083 2.0284 -0.5137 30 1 3.1498 1.1385 -0.5139 31 1 3.0416 0.9507 1.9563 32 1 1.5001 1.8406 1.9563 33 1 3.4263 3.3998 0.6025 34 1 3.6855 5.6279 2.0955 35 1 5.2269 4.7380 2.0964 36 1 5.0397 4.5126 4.5922 37 1 1.4596 7.0788 5.9545 38 1 4.6756 9.6170 5.3142 39 1 6.9362 10.0559 4.4413 40 1 8.2019 8.2572 3.3387 41 1 7.2140 6.0184 3.0864 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300032131296.mol2 42 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 13:28:39 Heat of formation + Delta-G solvation = 27.366140 kcal Electronic energy + Delta-G solvation = -30808.240730 eV Core-core repulsion = 26050.289843 eV Total energy + Delta-G solvation = -4757.950886 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 364.107 amu Computer time = 10.95 seconds Orbital eigenvalues (eV) -41.57888 -41.23153 -40.55896 -39.52384 -37.32193 -36.74442 -35.74457 -34.62137 -32.81140 -32.64987 -32.38766 -31.79847 -31.64890 -30.02509 -28.03248 -26.87617 -25.54033 -24.19914 -23.50664 -22.23545 -21.89500 -21.19634 -20.25931 -19.66959 -18.53252 -17.94656 -17.66104 -17.45393 -17.22306 -16.87095 -16.71508 -16.41624 -15.97118 -15.86633 -15.52049 -15.39664 -15.27383 -15.08509 -14.88985 -14.65877 -14.39716 -14.16414 -14.00166 -13.96223 -13.85087 -13.66779 -13.19376 -13.12001 -12.88281 -12.55211 -12.48085 -12.40693 -12.10069 -11.18217 -11.16258 -11.10860 -11.02066 -10.98059 -10.66530 -10.56667 -10.32238 -10.23054 -9.90266 -9.82900 -9.82097 -8.57994 -6.84759 -2.84162 -0.56581 -0.44897 -0.30035 0.75910 1.29640 1.49852 1.60130 1.73422 2.09753 2.34575 2.45349 2.81410 2.90321 3.38781 3.61804 3.65715 3.74463 3.79299 3.83837 3.89684 3.96064 4.03756 4.08812 4.26293 4.28679 4.33554 4.39746 4.55061 4.59330 4.69424 4.71343 4.74746 4.75836 4.87668 4.92873 5.02612 5.04829 5.27626 5.30921 5.42169 5.58501 6.06056 6.35580 6.46231 6.49638 7.07045 7.12557 7.24106 Molecular weight = 364.11amu Principal moments of inertia in cm(-1) A = 0.021924 B = 0.001685 C = 0.001624 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1276.805966 B =16613.119550 C =17233.913570 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.090 3.910 2 N -0.601 5.601 3 C 0.117 3.883 4 C 0.113 3.887 5 N -0.710 5.710 6 C 0.505 3.495 7 O -0.588 6.588 8 C -0.145 4.145 9 C 0.111 3.889 10 O -0.461 6.461 11 O -0.778 6.778 12 C 0.261 3.739 13 C -0.118 4.118 14 C -0.045 4.045 15 C -0.069 4.069 16 C -0.062 4.062 17 C -0.077 4.077 18 C 0.596 3.404 19 O -0.552 6.552 20 C -0.087 4.087 21 N -0.454 5.454 22 S 0.500 5.500 23 N -0.642 5.642 24 C 0.356 3.644 25 O -0.733 6.733 26 H 0.071 0.929 27 H 0.068 0.932 28 H 0.098 0.902 29 H 0.134 0.866 30 H 0.083 0.917 31 H 0.027 0.973 32 H 0.060 0.940 33 H 0.422 0.578 34 H 0.117 0.883 35 H 0.153 0.847 36 H 0.097 0.903 37 H 0.325 0.675 38 H 0.179 0.821 39 H 0.217 0.783 40 H 0.212 0.788 41 H 0.206 0.794 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.580 35.879 -1.623 37.441 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 -0.053 4.053 2 N -0.335 5.335 3 C -0.006 4.006 4 C -0.013 4.013 5 N -0.365 5.365 6 C 0.293 3.707 7 O -0.468 6.468 8 C -0.184 4.184 9 C 0.047 3.953 10 O -0.407 6.407 11 O -0.607 6.607 12 C 0.254 3.746 13 C -0.136 4.136 14 C -0.062 4.062 15 C -0.085 4.085 16 C -0.079 4.079 17 C -0.077 4.077 18 C 0.380 3.620 19 O -0.428 6.428 20 C -0.275 4.275 21 N -0.303 5.303 22 S 0.541 5.459 23 N -0.515 5.515 24 C 0.140 3.860 25 O -0.646 6.646 26 H 0.090 0.910 27 H 0.087 0.913 28 H 0.116 0.884 29 H 0.152 0.848 30 H 0.102 0.898 31 H 0.046 0.954 32 H 0.079 0.921 33 H 0.260 0.740 34 H 0.135 0.865 35 H 0.171 0.829 36 H 0.114 0.886 37 H 0.158 0.842 38 H 0.196 0.804 39 H 0.234 0.766 40 H 0.229 0.771 41 H 0.223 0.777 Dipole moment (debyes) X Y Z Total from point charges 10.201 35.011 -1.081 36.483 hybrid contribution -0.523 -0.648 0.928 1.246 sum 9.679 34.363 -0.153 35.700 Atomic orbital electron populations 1.22132 0.76406 1.03379 1.03359 1.47599 1.08778 1.04083 1.73030 1.21681 0.99186 0.84847 0.94873 1.21455 0.96130 0.85428 0.98322 1.45631 1.58300 1.23110 1.09422 1.21314 0.79155 0.87223 0.82980 1.90752 1.55996 1.66500 1.33514 1.22315 1.03890 0.93547 0.98665 1.20433 0.88781 0.92021 0.94093 1.95148 1.33148 1.32541 1.79905 1.93374 1.38848 1.42381 1.86076 1.30142 0.47958 0.95730 1.00813 1.22311 0.95624 0.93838 1.01809 1.22068 0.86120 1.03683 0.94280 1.22336 1.02687 0.89832 0.93683 1.21727 0.87898 1.01112 0.97181 1.22341 0.94843 0.91156 0.99386 1.17163 0.85768 0.82599 0.76446 1.90758 1.14961 1.86637 1.50432 1.22526 0.89509 0.97870 1.17597 1.72543 1.15101 1.26653 1.16028 1.81040 1.17225 0.89321 1.58362 1.77073 1.02889 1.28592 1.42985 1.21147 0.92408 0.86639 0.85814 1.93840 1.08118 1.91783 1.70821 0.91036 0.91332 0.88402 0.84775 0.89850 0.95448 0.92135 0.73974 0.86460 0.82897 0.88628 0.84212 0.80406 0.76626 0.77117 0.77744 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 136. 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 0.09 2.61 9.19 127.77 1.17 3.79 16 2 N -0.60 -21.98 2.87 -850.57 -2.44 -24.42 16 3 C 0.12 3.20 5.46 86.38 0.47 3.67 16 4 C 0.11 3.51 6.00 86.38 0.52 4.02 16 5 N -0.71 -16.55 5.56 -463.07 -2.57 -19.13 16 6 C 0.51 14.37 7.71 87.66 0.68 15.05 16 7 O -0.59 -24.62 15.42 10.66 0.16 -24.45 16 8 C -0.14 -2.40 5.40 29.85 0.16 -2.24 16 9 C 0.11 2.52 3.12 29.79 0.09 2.61 16 10 O -0.46 -17.62 13.93 -121.96 -1.70 -19.32 16 11 O -0.78 -33.81 18.54 -128.58 -2.38 -36.20 16 12 C 0.26 4.22 10.28 22.77 0.23 4.45 16 13 C -0.12 -0.52 10.09 22.43 0.23 -0.29 16 14 C -0.04 0.31 10.04 22.27 0.22 0.53 16 15 C -0.07 0.61 10.04 22.34 0.22 0.84 16 16 C -0.06 0.17 10.04 22.24 0.22 0.39 16 17 C -0.08 -0.80 5.57 -19.69 -0.11 -0.91 16 18 C 0.60 30.50 7.64 86.69 0.66 31.16 16 19 O -0.55 -32.92 15.38 13.33 0.20 -32.71 16 20 C -0.09 -4.78 6.45 41.98 0.27 -4.51 16 21 N -0.45 -20.14 7.63 -77.90 -0.59 -20.74 16 22 S 0.50 21.41 24.20 -56.49 -1.37 20.04 16 23 N -0.64 -37.93 12.18 -177.22 -2.16 -40.09 16 24 C 0.36 23.45 8.18 85.12 0.70 24.15 16 25 O -0.73 -57.40 17.66 -73.92 -1.31 -58.71 16 26 H 0.07 1.90 8.08 -2.39 -0.02 1.88 16 27 H 0.07 2.33 5.83 -2.38 -0.01 2.32 16 28 H 0.10 2.09 8.03 -2.39 -0.02 2.07 16 29 H 0.13 2.28 8.07 -2.38 -0.02 2.26 16 30 H 0.08 2.43 7.50 -2.39 -0.02 2.41 16 31 H 0.03 1.12 8.14 -2.38 -0.02 1.11 16 32 H 0.06 1.97 8.14 -2.39 -0.02 1.95 16 33 H 0.42 5.61 8.47 -92.71 -0.79 4.83 16 34 H 0.12 1.60 8.14 -2.39 -0.02 1.58 16 35 H 0.15 0.80 8.14 -2.39 -0.02 0.78 16 36 H 0.10 2.42 7.95 -2.39 -0.02 2.40 16 37 H 0.33 13.77 9.30 -74.06 -0.69 13.08 16 38 H 0.18 0.69 8.06 -2.91 -0.02 0.67 16 39 H 0.22 -3.29 8.06 -2.91 -0.02 -3.31 16 40 H 0.21 -3.66 8.06 -2.91 -0.02 -3.69 16 41 H 0.21 -1.85 8.06 -2.91 -0.02 -1.88 16 Total: -1.00 -134.41 376.61 -10.16 -144.57 By element: Atomic # 1 Polarization: 30.20 SS G_CDS: -1.75 Total: 28.45 kcal Atomic # 6 Polarization: 76.95 SS G_CDS: 5.75 Total: 82.70 kcal Atomic # 7 Polarization: -96.61 SS G_CDS: -7.77 Total: -104.37 kcal Atomic # 8 Polarization: -166.36 SS G_CDS: -5.02 Total: -171.38 kcal Atomic # 16 Polarization: 21.41 SS G_CDS: -1.37 Total: 20.04 kcal Total: -134.41 -10.16 -144.57 kcal The number of atoms in the molecule is 41 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. REAL300032131296.mol2 42 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 171.940 kcal (2) G-P(sol) polarization free energy of solvation -134.410 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 37.530 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -10.164 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -144.574 kcal (6) G-S(sol) free energy of system = (1) + (5) 27.366 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.95 seconds