Wall clock time and date at job start Mon Jan 13 2020 22:48:36 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 1.21919 * 1 3 3 O 1.21921 * 120.00521 * 2 1 4 4 C 1.50710 * 119.99991 * 179.97438 * 2 1 3 5 5 C 1.50705 * 109.21808 * 359.97438 * 4 2 1 6 6 O 1.21282 * 119.99806 * 249.55342 * 5 4 2 7 7 N 1.34773 * 120.00021 * 69.55184 * 5 4 2 8 8 C 1.47536 * 125.65948 * 0.02815 * 7 5 4 9 9 C 1.55141 * 104.99434 * 203.90579 * 8 7 5 10 10 C 1.53944 * 101.42753 * 324.25744 * 9 8 7 11 11 C 1.52502 * 115.80234 * 163.38350 * 10 9 8 12 12 C 1.54012 * 86.68120 * 93.33259 * 11 10 9 13 13 C 1.53000 * 113.64610 * 139.09316 * 12 11 10 14 Xx 1.57001 * 109.47029 * 87.20754 * 13 12 11 15 14 O 1.41995 * 120.00047 * 359.97438 * 14 13 12 16 15 O 1.41995 * 119.99879 * 180.02562 * 14 13 12 17 16 C 1.52507 * 115.79083 * 264.89781 * 10 9 8 18 17 C 1.47345 * 125.65907 * 179.97438 * 7 5 4 19 18 C 1.52578 * 109.19362 * 119.37986 * 4 2 1 20 19 C 1.53092 * 109.95649 * 190.97701 * 19 4 2 21 20 S 1.81741 * 108.84160 * 296.97729 * 20 19 4 22 21 C 1.81747 * 102.22181 * 53.26340 * 21 20 19 23 22 C 1.52581 * 109.22724 * 240.60238 * 4 2 1 24 23 H 1.08994 * 110.33444 * 322.78416 * 8 7 5 25 24 H 1.09003 * 110.33399 * 84.92303 * 8 7 5 26 25 H 1.08996 * 111.03016 * 206.21995 * 9 8 7 27 26 H 1.08993 * 111.03259 * 82.29566 * 9 8 7 28 27 H 1.08993 * 113.67909 * 207.78304 * 11 10 9 29 28 H 1.08999 * 113.67440 * 338.88505 * 11 10 9 30 29 H 1.08998 * 113.57778 * 269.85912 * 12 11 10 31 30 H 1.08995 * 109.47539 * 207.20908 * 13 12 11 32 31 H 1.09001 * 109.46781 * 327.20918 * 13 12 11 33 32 H 0.96698 * 114.00139 * 179.97438 * 15 14 13 34 33 H 0.96706 * 114.00145 * 179.97438 * 16 14 13 35 34 H 1.09001 * 113.67563 * 21.10685 * 17 10 9 36 35 H 1.09002 * 113.67870 * 152.21099 * 17 10 9 37 36 H 1.08992 * 109.97377 * 58.69869 * 18 7 5 38 37 H 1.08999 * 109.97299 * 297.41956 * 18 7 5 39 38 H 1.09003 * 109.39004 * 311.12904 * 19 4 2 40 39 H 1.09001 * 109.38717 * 70.82444 * 19 4 2 41 40 H 1.09008 * 109.57654 * 177.16715 * 20 19 4 42 41 H 1.09003 * 109.68308 * 56.84691 * 20 19 4 43 42 H 1.09000 * 109.57446 * 186.92361 * 22 21 20 44 43 H 1.09003 * 109.68076 * 66.60832 * 22 21 20 45 44 H 1.09005 * 109.38506 * 289.18769 * 23 4 2 46 45 H 1.08990 * 109.39116 * 48.98804 * 23 4 2 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3052 0.0006 5 6 0.9884 -2.4463 0.0017 6 8 0.8705 -3.1445 0.9864 7 7 0.2390 -2.6910 -1.0914 8 6 0.2805 -1.9250 -2.3517 9 6 -1.1040 -2.1610 -3.0106 10 6 -1.3848 -3.6221 -2.6154 11 6 -2.8324 -4.0811 -2.7552 12 6 -2.4448 -4.5795 -4.1599 13 6 -3.0570 -5.9344 -4.5209 14 8 -4.9946 -4.4008 -5.2983 15 8 -5.2506 -6.8322 -5.5660 16 6 -0.9955 -4.6752 -3.6475 17 6 -0.7568 -3.7685 -1.2266 18 6 2.8358 -1.3867 -1.2550 19 6 3.3943 -2.8032 -1.4141 20 16 4.4749 -3.1703 0.0003 21 6 3.3951 -2.8026 1.4151 22 6 2.8364 -1.3862 1.2558 23 1 0.4263 -0.8646 -2.1458 24 1 1.0769 -2.2982 -2.9957 25 1 -1.0452 -2.0531 -4.0937 26 1 -1.8554 -1.4913 -2.5926 27 1 -3.1065 -4.8807 -2.0671 28 1 -3.5521 -3.2625 -2.7642 29 1 -2.5824 -3.8319 -4.9411 30 1 -2.4160 -6.4424 -5.2414 31 1 -3.1466 -6.5437 -3.6215 32 1 -5.8761 -4.3666 -5.6942 33 1 -6.1115 -6.5983 -5.9393 34 1 -0.2530 -4.3297 -4.3668 35 1 -0.7480 -5.6437 -3.2127 36 1 -1.5234 -3.6655 -0.4587 37 1 -0.2692 -4.7393 -1.1387 38 1 2.2311 -1.1360 -2.1267 39 1 3.6610 -0.6793 -1.1734 40 1 3.9681 -2.8678 -2.3387 41 1 2.5738 -3.5203 -1.4427 42 1 3.9694 -2.8669 2.3393 43 1 2.5732 -3.5180 1.4454 44 1 3.6617 -0.6789 1.1734 45 1 2.2319 -1.1369 2.1277 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300009850863.mol2 46 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:48:36 Heat of formation + Delta-G solvation = -90.151612 kcal Electronic energy + Delta-G solvation = -30416.590215 eV Core-core repulsion = 26179.876574 eV Total energy + Delta-G solvation = -4236.713641 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.153 amu Computer time = 2.09 seconds Orbital eigenvalues (eV) -42.39853 -41.21822 -39.25740 -37.31569 -36.62284 -34.97809 -32.92279 -32.72051 -32.15985 -31.81696 -30.42726 -29.32969 -27.45451 -27.01069 -24.77641 -24.04064 -22.99095 -21.99251 -21.21281 -20.10923 -19.28168 -17.97568 -17.75542 -17.43394 -17.00000 -16.56795 -16.00240 -15.92671 -15.77741 -15.49182 -15.36646 -15.07525 -15.02037 -14.83213 -14.69309 -14.48080 -14.20103 -14.00788 -13.89643 -13.71254 -13.57182 -13.49558 -13.17900 -13.06107 -12.85819 -12.82416 -12.33018 -12.14885 -11.69948 -11.61263 -11.40265 -11.32251 -11.08116 -10.92042 -10.79746 -10.54108 -10.38101 -10.31257 -9.88677 -9.68637 -9.54115 -8.64589 -6.29422 -1.83395 0.81474 1.45610 1.58027 2.04543 2.79773 2.84901 3.06402 3.13582 3.30851 3.38359 3.49386 3.60522 3.63464 3.71606 3.82995 3.89780 3.92617 3.99541 4.16567 4.18912 4.20501 4.25211 4.42018 4.46464 4.58114 4.58480 4.63024 4.66057 4.69242 4.73462 4.75075 4.83305 4.88633 4.92833 4.94000 5.01037 5.06461 5.14289 5.18041 5.25198 5.45748 6.44311 6.63110 6.81832 7.13164 7.87718 8.21130 Molecular weight = 329.15amu Principal moments of inertia in cm(-1) A = 0.019101 B = 0.003635 C = 0.003352 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1465.509047 B = 7700.192740 C = 8350.776110 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.715 6.715 2 C 0.501 3.499 3 O -0.721 6.721 4 C -0.147 4.147 5 C 0.564 3.436 6 O -0.578 6.578 7 N -0.603 5.603 8 C 0.094 3.906 9 C -0.105 4.105 10 C -0.089 4.089 11 C -0.123 4.123 12 C -0.160 4.160 13 C 0.403 3.597 14 O -0.748 6.748 15 O -0.802 6.802 16 C -0.058 4.058 17 C 0.119 3.881 18 C -0.100 4.100 19 C -0.069 4.069 20 S -0.274 6.274 21 C -0.089 4.089 22 C -0.078 4.078 23 H 0.042 0.958 24 H 0.106 0.894 25 H 0.120 0.880 26 H 0.049 0.951 27 H 0.116 0.884 28 H 0.058 0.942 29 H 0.133 0.867 30 H 0.193 0.807 31 H 0.179 0.821 32 H 0.324 0.676 33 H 0.322 0.678 34 H 0.127 0.873 35 H 0.142 0.858 36 H 0.043 0.957 37 H 0.096 0.904 38 H 0.090 0.910 39 H 0.073 0.927 40 H 0.141 0.859 41 H 0.088 0.912 42 H 0.111 0.889 43 H 0.112 0.888 44 H 0.072 0.928 45 H 0.041 0.959 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.652 -16.686 -10.838 20.229 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 -0.632 6.632 2 C 0.338 3.662 3 O -0.638 6.638 4 C -0.153 4.153 5 C 0.355 3.645 6 O -0.460 6.460 7 N -0.334 5.334 8 C -0.029 4.029 9 C -0.143 4.143 10 C -0.089 4.089 11 C -0.161 4.161 12 C -0.178 4.178 13 C 0.365 3.635 14 O -0.580 6.580 15 O -0.634 6.634 16 C -0.095 4.095 17 C -0.002 4.002 18 C -0.139 4.139 19 C -0.217 4.217 20 S -0.048 6.048 21 C -0.237 4.237 22 C -0.118 4.118 23 H 0.060 0.940 24 H 0.124 0.876 25 H 0.138 0.862 26 H 0.068 0.932 27 H 0.134 0.866 28 H 0.077 0.923 29 H 0.151 0.849 30 H 0.210 0.790 31 H 0.197 0.803 32 H 0.157 0.843 33 H 0.155 0.845 34 H 0.145 0.855 35 H 0.160 0.840 36 H 0.062 0.938 37 H 0.114 0.886 38 H 0.108 0.892 39 H 0.091 0.909 40 H 0.159 0.841 41 H 0.106 0.894 42 H 0.130 0.870 43 H 0.130 0.870 44 H 0.091 0.909 45 H 0.060 0.940 Dipole moment (debyes) X Y Z Total from point charges 5.927 -17.267 -9.628 20.639 hybrid contribution -3.301 1.829 0.144 3.777 sum 2.625 -15.439 -9.483 18.308 Atomic orbital electron populations 1.90654 1.19082 1.90916 1.62570 1.18318 0.85820 0.86716 0.75351 1.90622 1.74326 1.35719 1.63145 1.21828 0.97143 0.97054 0.99242 1.19745 0.80626 0.82976 0.81195 1.90406 1.69990 1.51894 1.33754 1.48251 1.38970 1.32304 1.13899 1.22739 0.99591 0.95988 0.84549 1.22498 0.94832 0.94725 1.02257 1.21872 0.97438 0.95756 0.93872 1.23113 0.94715 1.02564 0.95698 1.23986 0.96246 0.98133 0.99407 1.32979 0.36258 0.97671 0.96575 1.93417 1.35096 1.42848 1.86610 1.93366 1.36619 1.45981 1.87387 1.23181 0.89220 1.00688 0.96369 1.21905 0.90547 0.90917 0.96848 1.21716 0.99199 0.97288 0.95724 1.23530 1.01391 0.97571 0.99197 1.86286 1.26488 1.88669 1.03386 1.23904 1.01929 0.99310 0.98511 1.21189 0.98095 0.97139 0.95338 0.93973 0.87600 0.86161 0.93195 0.86590 0.92259 0.84915 0.79003 0.80303 0.84261 0.84492 0.85480 0.83992 0.93801 0.88608 0.89216 0.90861 0.84080 0.89393 0.87025 0.87013 0.90913 0.94029 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.72 -47.91 15.73 19.06 0.30 -47.61 16 2 C 0.50 30.69 5.36 71.24 0.38 31.07 16 3 O -0.72 -49.05 17.76 19.05 0.34 -48.71 16 4 C -0.15 -6.83 0.42 -53.95 -0.02 -6.86 16 5 C 0.56 24.30 3.93 87.66 0.34 24.65 16 6 O -0.58 -26.78 13.65 -3.04 -0.04 -26.82 16 7 N -0.60 -20.34 2.68 -812.59 -2.18 -22.52 16 8 C 0.09 2.70 4.64 86.92 0.40 3.10 16 9 C -0.11 -2.26 6.26 31.65 0.20 -2.07 16 10 C -0.09 -1.25 0.94 -52.17 -0.05 -1.30 16 11 C -0.12 -1.55 6.95 30.77 0.21 -1.34 16 12 C -0.16 -0.87 3.18 -10.13 -0.03 -0.90 16 13 C 0.40 1.18 9.53 71.98 0.69 1.87 16 14 O -0.75 -23.38 16.53 -127.47 -2.11 -25.49 16 15 O -0.80 -26.19 17.78 -127.47 -2.27 -28.46 16 16 C -0.06 -0.06 6.87 30.77 0.21 0.15 16 17 C 0.12 2.81 6.37 86.26 0.55 3.36 16 18 C -0.10 -3.66 3.89 30.48 0.12 -3.54 16 19 C -0.07 -1.87 5.98 72.01 0.43 -1.44 16 20 S -0.27 -8.43 22.33 -56.49 -1.26 -9.70 16 21 C -0.09 -3.22 6.06 72.01 0.44 -2.78 16 22 C -0.08 -3.48 4.27 30.48 0.13 -3.35 16 23 H 0.04 1.71 4.96 -2.39 -0.01 1.70 16 24 H 0.11 2.11 7.16 -2.39 -0.02 2.10 16 25 H 0.12 1.69 8.06 -2.39 -0.02 1.67 16 26 H 0.05 1.47 8.14 -2.39 -0.02 1.45 16 27 H 0.12 0.98 7.90 -2.39 -0.02 0.96 16 28 H 0.06 1.19 8.12 -2.39 -0.02 1.17 16 29 H 0.13 1.32 7.73 -2.39 -0.02 1.31 16 30 H 0.19 -1.40 8.14 -2.39 -0.02 -1.42 16 31 H 0.18 -0.85 7.85 -2.39 -0.02 -0.87 16 32 H 0.32 9.79 8.90 -74.06 -0.66 9.13 16 33 H 0.32 10.01 8.90 -74.05 -0.66 9.35 16 34 H 0.13 -0.27 8.12 -2.39 -0.02 -0.29 16 35 H 0.14 -0.84 7.97 -2.39 -0.02 -0.86 16 36 H 0.04 1.28 8.09 -2.39 -0.02 1.26 16 37 H 0.10 1.69 7.86 -2.39 -0.02 1.68 16 38 H 0.09 3.07 4.49 -2.39 -0.01 3.06 16 39 H 0.07 2.87 8.06 -2.39 -0.02 2.85 16 40 H 0.14 2.76 8.14 -2.38 -0.02 2.74 16 41 H 0.09 2.28 6.48 -2.39 -0.02 2.26 16 42 H 0.11 3.55 8.14 -2.39 -0.02 3.53 16 43 H 0.11 4.37 4.93 -2.82 -0.01 4.36 16 44 H 0.07 3.27 8.06 -2.38 -0.02 3.25 16 45 H 0.04 2.04 8.09 -2.39 -0.02 2.02 16 Total: -1.00 -111.37 355.42 -4.92 -116.29 By element: Atomic # 1 Polarization: 54.10 SS G_CDS: -1.69 Total: 52.40 kcal Atomic # 6 Polarization: 36.62 SS G_CDS: 4.00 Total: 40.62 kcal Atomic # 7 Polarization: -20.34 SS G_CDS: -2.18 Total: -22.52 kcal Atomic # 8 Polarization: -173.32 SS G_CDS: -3.78 Total: -177.09 kcal Atomic # 16 Polarization: -8.43 SS G_CDS: -1.26 Total: -9.70 kcal Total: -111.37 -4.92 -116.29 kcal The number of atoms in the molecule is 45 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. REAL300009850863.mol2 46 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 26.134 kcal (2) G-P(sol) polarization free energy of solvation -111.371 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -85.237 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.915 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -116.286 kcal (6) G-S(sol) free energy of system = (1) + (5) -90.152 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.09 seconds