Wall clock time and date at job start Wed Jan 15 2020 11:22:27 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 1.53006 * 1 3 3 C 1.54328 * 109.88080 * 2 1 4 4 C 1.55154 * 102.94199 * 141.60651 * 3 2 1 5 5 N 1.46498 * 111.00358 * 206.38470 * 4 3 2 6 6 C 1.34777 * 120.00052 * 205.00100 * 5 4 3 7 7 O 1.21590 * 119.99707 * 359.97438 * 6 5 4 8 8 C 1.47513 * 119.99855 * 180.02562 * 6 5 4 9 9 N 1.31167 * 122.58294 * 359.70775 * 8 6 5 10 10 S 1.56192 * 108.93843 * 179.85522 * 9 8 6 11 11 N 1.69339 * 97.39792 * 0.35806 * 10 9 8 12 12 C 1.30925 * 106.30010 * 359.79058 * 11 10 9 13 13 O 1.35783 * 123.74143 * 179.97438 * 12 11 10 14 14 C 1.55131 * 101.48634 * 324.32999 * 4 3 2 15 15 N 1.47022 * 109.87825 * 117.80453 * 2 1 3 16 16 C 1.34773 * 125.64944 * 61.61075 * 15 2 1 17 17 O 1.21554 * 119.99990 * 183.25118 * 16 15 2 18 18 C 1.47859 * 120.00024 * 3.24583 * 16 15 2 19 19 C 1.39716 * 120.12456 * 3.87676 * 18 16 15 20 20 C 1.38069 * 120.23300 * 179.97438 * 19 18 16 21 21 C 1.38148 * 120.26324 * 0.02562 * 20 19 18 22 22 C 1.39592 * 119.89392 * 359.97438 * 21 20 19 23 23 C 1.38838 * 120.26090 * 0.02562 * 22 21 20 24 Xx 1.57058 * 106.89989 * 179.97438 * 22 21 20 25 24 O 1.41991 * 126.48043 * 179.97438 * 24 22 21 26 25 O 1.42099 * 107.04412 * 0.22716 * 24 22 21 27 26 C 1.42644 * 108.82028 * 359.63638 * 26 24 22 28 27 H 1.08998 * 109.47335 * 318.58024 * 1 2 3 29 28 H 1.09010 * 109.46628 * 78.57967 * 1 2 3 30 29 H 1.08994 * 109.46874 * 198.57177 * 1 2 3 31 30 H 1.08992 * 110.00191 * 238.90002 * 2 1 3 32 31 H 1.09002 * 110.71881 * 259.97068 * 3 2 1 33 32 H 1.08997 * 110.72111 * 23.06191 * 3 2 1 34 33 H 1.09001 * 111.00480 * 82.56887 * 4 3 2 35 34 H 0.97001 * 120.00099 * 24.99801 * 5 4 3 36 35 H 1.08999 * 110.49782 * 278.45621 * 14 4 3 37 36 H 1.08997 * 110.34259 * 156.05636 * 14 4 3 38 37 H 1.08000 * 119.88967 * 359.96279 * 19 18 16 39 38 H 1.07992 * 119.86606 * 179.97438 * 20 19 18 40 39 H 1.08000 * 120.20120 * 180.02562 * 23 22 21 41 40 H 0.96705 * 114.00503 * 179.97438 * 25 24 22 42 41 H 1.08998 * 109.68034 * 240.27738 * 27 26 24 43 42 H 1.08990 * 109.28067 * 120.22778 * 27 26 24 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 1.5301 0.0000 0.0000 3 6 2.0549 1.4513 0.0000 4 6 3.2876 1.3751 0.9391 5 7 3.5536 2.6736 1.5629 6 6 4.7970 2.9760 1.9859 7 8 5.6979 2.1707 1.8502 8 6 5.0647 4.2833 2.6145 9 7 4.1325 5.1908 2.7818 10 16 4.7606 6.4408 3.4765 11 7 6.3441 5.8522 3.5939 12 6 6.3297 4.6519 3.0712 13 8 7.4252 3.8545 2.9831 14 6 2.8098 0.3415 1.9927 15 7 2.0300 -0.6449 1.2230 16 6 1.8074 -1.9243 1.5836 17 8 2.2219 -2.3363 2.6494 18 6 1.0589 -2.8268 0.6828 19 6 0.6514 -2.3803 -0.5769 20 6 -0.0472 -3.2213 -1.4201 21 6 -0.3491 -4.5101 -1.0246 22 6 0.0541 -4.9646 0.2322 23 6 0.7570 -4.1263 1.0870 24 8 -0.2552 -7.3076 1.4771 25 8 -1.1107 -6.7720 -0.8501 26 6 -1.0820 -5.6334 -1.7089 27 1 -0.3634 0.7706 0.6799 28 1 -0.3633 0.2035 -1.0074 29 1 -0.3633 -0.9741 0.3273 30 1 1.9029 -0.5290 -0.8770 31 1 2.3530 1.7536 -1.0039 32 1 1.3039 2.1330 0.3994 33 1 4.1654 1.0143 0.4031 34 1 2.8348 3.3159 1.6714 35 1 2.1799 0.8225 2.7410 36 1 3.6654 -0.1386 2.4676 37 1 0.8835 -1.3738 -0.8922 38 1 -0.3596 -2.8700 -2.3923 39 1 1.0688 -4.4791 2.0590 40 1 -0.6375 -8.1886 1.3639 41 1 -2.1007 -5.3185 -1.9351 42 1 -0.5676 -5.8933 -2.6340 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 REAL300031134005.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 11:22:27 Heat of formation + Delta-G solvation = 58.009017 kcal Electronic energy + Delta-G solvation = -33211.300949 eV Core-core repulsion = 28326.452696 eV Total energy + Delta-G solvation = -4884.848252 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 = 15.64 seconds Orbital eigenvalues (eV) -42.56149 -41.36893 -40.46831 -39.57534 -38.82527 -36.85867 -35.82753 -34.71331 -33.31126 -33.10302 -32.48217 -32.13305 -31.68597 -30.65844 -28.00978 -27.34175 -26.72571 -24.56575 -23.99638 -23.17164 -22.54151 -21.95494 -20.91961 -20.74318 -19.57495 -18.77035 -18.21123 -17.87591 -17.71353 -17.28659 -16.69537 -16.56158 -16.47936 -16.07551 -15.81833 -15.51234 -15.44675 -15.24382 -15.08539 -14.94653 -14.75796 -14.55677 -14.37689 -14.15085 -14.06415 -13.77539 -13.47613 -13.40020 -12.82118 -12.74335 -12.60769 -12.57413 -12.38223 -12.13024 -11.80150 -11.61279 -11.36160 -11.34024 -11.02001 -10.83471 -10.66324 -10.57995 -10.28532 -10.03361 -9.94110 -9.88476 -9.43685 -8.57399 -6.66778 -2.97383 -1.04827 -0.65524 -0.42800 0.76087 1.19218 1.28885 1.36527 1.55941 2.02470 2.16732 2.47606 2.58867 2.65045 2.94682 3.14450 3.29283 3.34570 3.39948 3.72733 3.83519 3.89124 3.96174 4.07133 4.13522 4.14616 4.16267 4.18379 4.24570 4.31746 4.40393 4.53156 4.59724 4.62366 4.68514 4.70440 4.92825 4.97514 4.99856 5.01922 5.06706 5.13470 5.43657 5.44880 6.13275 6.19374 6.55519 6.69080 7.10172 7.20591 7.22141 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.022924 B = 0.001819 C = 0.001755 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1221.130787 B =15386.576172 C =15954.117382 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.191 4.191 2 C 0.097 3.903 3 C -0.117 4.117 4 C 0.130 3.870 5 N -0.689 5.689 6 C 0.605 3.395 7 O -0.552 6.552 8 C -0.086 4.086 9 N -0.465 5.465 10 S 0.517 5.483 11 N -0.646 5.646 12 C 0.354 3.646 13 O -0.733 6.733 14 C 0.093 3.907 15 N -0.591 5.591 16 C 0.565 3.435 17 O -0.581 6.581 18 C -0.077 4.077 19 C -0.084 4.084 20 C -0.013 4.013 21 C -0.074 4.074 22 C 0.271 3.729 23 C -0.093 4.093 24 O -1.019 7.019 25 O -0.412 6.412 26 C 0.077 3.923 27 H 0.067 0.933 28 H 0.138 0.862 29 H 0.067 0.933 30 H 0.144 0.856 31 H 0.132 0.868 32 H 0.111 0.889 33 H 0.093 0.907 34 H 0.421 0.579 35 H 0.079 0.921 36 H 0.043 0.957 37 H 0.239 0.761 38 H 0.266 0.734 39 H 0.138 0.862 40 H 0.275 0.725 41 H 0.250 0.750 42 H 0.249 0.751 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -27.724 -0.264 -26.873 38.612 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 -0.247 4.247 2 C -0.004 4.004 3 C -0.154 4.154 4 C 0.024 3.976 5 N -0.344 5.344 6 C 0.387 3.613 7 O -0.427 6.427 8 C -0.275 4.275 9 N -0.315 5.315 10 S 0.557 5.443 11 N -0.519 5.519 12 C 0.138 3.862 13 O -0.646 6.646 14 C -0.031 4.031 15 N -0.324 5.324 16 C 0.354 3.646 17 O -0.461 6.461 18 C -0.080 4.080 19 C -0.100 4.100 20 C -0.029 4.029 21 C -0.076 4.076 22 C 0.260 3.740 23 C -0.111 4.111 24 O -0.836 6.836 25 O -0.354 6.354 26 C -0.005 4.005 27 H 0.087 0.913 28 H 0.156 0.844 29 H 0.086 0.914 30 H 0.160 0.840 31 H 0.150 0.850 32 H 0.129 0.871 33 H 0.111 0.889 34 H 0.259 0.741 35 H 0.097 0.903 36 H 0.062 0.938 37 H 0.254 0.746 38 H 0.282 0.718 39 H 0.156 0.844 40 H 0.103 0.897 41 H 0.263 0.737 42 H 0.262 0.738 Dipole moment (debyes) X Y Z Total from point charges -26.832 0.701 -25.504 37.026 hybrid contribution 1.022 -3.253 1.920 3.913 sum -25.811 -2.552 -23.584 35.056 Atomic orbital electron populations 1.22965 0.90935 1.03525 1.07300 1.22788 0.97103 0.93623 0.86843 1.23187 0.94630 0.95676 1.01927 1.22196 1.00564 0.81748 0.93049 1.45390 1.09059 1.18289 1.61619 1.16968 0.83377 0.83618 0.77304 1.90805 1.46252 1.49554 1.56132 1.22523 0.91604 0.98800 1.14542 1.71923 1.35306 1.07466 1.16783 1.81000 0.96796 1.19834 1.46687 1.77086 1.16729 1.17412 1.40713 1.21203 0.91893 0.87409 0.85737 1.93855 1.36460 1.58149 1.76101 1.22666 0.95023 0.89833 0.95602 1.48280 1.51123 1.08395 1.24571 1.17941 0.79944 0.81249 0.85453 1.90895 1.53409 1.75873 1.25916 1.19552 1.02543 0.88498 0.97429 1.24171 0.91489 1.05398 0.88909 1.21947 0.93859 0.84101 1.02963 1.23296 0.98832 0.97511 0.87950 1.29226 1.04478 0.46856 0.93405 1.21493 0.96244 0.90835 1.02565 1.93479 1.84516 1.27919 1.77715 1.95420 1.46034 1.37993 1.55955 1.23256 0.97864 0.84034 0.95331 0.91347 0.84357 0.91416 0.83954 0.85003 0.87104 0.88893 0.74084 0.90298 0.93786 0.74607 0.71833 0.84396 0.89681 0.73732 0.73830 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 177. 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 -0.19 1.02 7.79 71.98 0.56 1.58 16 2 C 0.10 0.09 2.70 45.34 0.12 0.21 16 3 C -0.12 -0.45 6.11 31.78 0.19 -0.26 16 4 C 0.13 2.58 3.44 46.46 0.16 2.73 16 5 N -0.69 -19.14 5.19 -438.78 -2.28 -21.41 16 6 C 0.61 27.04 7.81 86.69 0.68 27.72 16 7 O -0.55 -30.27 15.36 13.49 0.21 -30.06 16 8 C -0.09 -4.27 6.69 41.98 0.28 -3.99 16 9 N -0.47 -18.43 10.83 -77.92 -0.84 -19.28 16 10 S 0.52 20.14 24.20 -56.49 -1.37 18.78 16 11 N -0.65 -35.98 12.18 -177.23 -2.16 -38.14 16 12 C 0.35 21.95 8.19 85.12 0.70 22.65 16 13 O -0.73 -55.10 17.64 -73.63 -1.30 -56.39 16 14 C 0.09 2.17 6.60 86.93 0.57 2.74 16 15 N -0.59 -8.84 3.06 -803.92 -2.46 -11.30 16 16 C 0.56 11.89 7.57 86.79 0.66 12.55 16 17 O -0.58 -20.10 16.63 -3.89 -0.06 -20.17 16 18 C -0.08 -0.89 5.32 -20.09 -0.11 -1.00 16 19 C -0.08 0.33 6.47 22.59 0.15 0.48 16 20 C -0.01 0.14 10.02 22.21 0.22 0.36 16 21 C -0.07 0.00 6.31 -19.60 -0.12 -0.12 16 22 C 0.27 5.15 10.26 22.74 0.23 5.38 16 23 C -0.09 -1.89 9.64 22.69 0.22 -1.67 16 24 O -1.02 -59.02 18.54 -128.57 -2.38 -61.40 16 25 O -0.41 -10.00 15.05 -128.57 -1.93 -11.94 16 26 C 0.08 -0.10 7.74 71.20 0.55 0.45 16 27 H 0.07 -0.12 7.70 -2.39 -0.02 -0.14 16 28 H 0.14 -2.08 8.11 -2.38 -0.02 -2.10 16 29 H 0.07 -0.24 4.78 -2.39 -0.01 -0.25 16 30 H 0.14 -1.03 6.12 -2.39 -0.01 -1.05 16 31 H 0.13 -0.20 8.14 -2.39 -0.02 -0.22 16 32 H 0.11 0.13 7.44 -2.39 -0.02 0.11 16 33 H 0.09 2.26 7.54 -2.39 -0.02 2.24 16 34 H 0.42 9.21 8.06 -92.71 -0.75 8.47 16 35 H 0.08 1.82 8.14 -2.39 -0.02 1.80 16 36 H 0.04 1.45 8.07 -2.39 -0.02 1.43 16 37 H 0.24 -2.47 2.01 -8.10 -0.02 -2.49 16 38 H 0.27 -6.94 8.06 -2.91 -0.02 -6.97 16 39 H 0.14 4.18 7.66 -2.91 -0.02 4.15 16 40 H 0.28 15.42 9.30 -74.05 -0.69 14.73 16 41 H 0.25 -3.15 8.14 -2.39 -0.02 -3.16 16 42 H 0.25 -2.98 8.14 -2.39 -0.02 -3.00 16 Total: -1.00 -156.75 368.77 -11.22 -167.97 By element: Atomic # 1 Polarization: 15.24 SS G_CDS: -1.69 Total: 13.55 kcal Atomic # 6 Polarization: 64.74 SS G_CDS: 5.06 Total: 69.80 kcal Atomic # 7 Polarization: -82.39 SS G_CDS: -7.74 Total: -90.13 kcal Atomic # 8 Polarization: -174.49 SS G_CDS: -5.47 Total: -179.96 kcal Atomic # 16 Polarization: 20.14 SS G_CDS: -1.37 Total: 18.78 kcal Total: -156.75 -11.22 -167.97 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. REAL300031134005.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 225.975 kcal (2) G-P(sol) polarization free energy of solvation -156.750 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 69.225 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.216 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -167.966 kcal (6) G-S(sol) free energy of system = (1) + (5) 58.009 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.64 seconds