Wall clock time and date at job start Wed Jan 15 2020 14:26:44 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 1.52992 * 1 3 3 N 1.46499 * 109.47392 * 2 1 4 4 C 1.46500 * 120.00173 * 93.75541 * 3 2 1 5 5 C 1.53004 * 109.46713 * 90.00503 * 4 3 2 6 6 N 1.46506 * 109.47200 * 180.02562 * 5 4 3 7 7 C 1.34771 * 120.00156 * 180.02562 * 6 5 4 8 8 O 1.21275 * 119.99912 * 359.97438 * 7 6 5 9 9 C 1.50700 * 120.00106 * 179.97438 * 7 6 5 10 10 C 1.52996 * 109.47266 * 179.97438 * 9 7 6 11 11 O 1.42658 * 109.50225 * 294.89472 * 10 9 7 12 Xx 1.42109 * 108.78206 * 240.01286 * 11 10 9 13 12 O 1.42004 * 126.47697 * 180.02562 * 12 11 10 14 13 C 1.57022 * 107.04511 * 0.02562 * 12 11 10 15 14 C 1.39093 * 132.97621 * 180.02562 * 14 12 11 16 15 C 1.38061 * 119.71382 * 180.25175 * 15 14 12 17 16 C 1.38403 * 120.05644 * 359.52955 * 16 15 14 18 17 C 1.38367 * 120.37469 * 0.44857 * 17 16 15 19 18 C 1.37974 * 120.07858 * 359.78697 * 18 17 16 20 19 C 1.34771 * 120.00188 * 273.76390 * 3 2 1 21 20 O 1.21594 * 120.00788 * 185.34975 * 20 3 2 22 21 C 1.47518 * 119.99979 * 5.34675 * 20 3 2 23 22 N 1.31172 * 122.57610 * 5.31127 * 22 20 3 24 23 S 1.56198 * 108.93727 * 179.88984 * 23 22 20 25 24 N 1.69339 * 97.39677 * 0.32959 * 24 23 22 26 25 C 1.30928 * 106.29892 * 359.80684 * 25 24 23 27 26 O 1.35795 * 123.73617 * 179.97438 * 26 25 24 28 27 H 1.09000 * 109.47291 * 60.00357 * 1 2 3 29 28 H 1.08998 * 109.47069 * 180.02562 * 1 2 3 30 29 H 1.09006 * 109.47187 * 299.99961 * 1 2 3 31 30 H 1.08995 * 109.47589 * 239.99851 * 2 1 3 32 31 H 1.09010 * 109.47234 * 119.99648 * 2 1 3 33 32 H 1.08997 * 109.47361 * 330.00863 * 4 3 2 34 33 H 1.08995 * 109.47550 * 210.00441 * 4 3 2 35 34 H 1.08997 * 109.46913 * 60.00086 * 5 4 3 36 35 H 1.09001 * 109.47224 * 299.99824 * 5 4 3 37 36 H 0.97004 * 119.99366 * 0.02562 * 6 5 4 38 37 H 1.09005 * 109.47102 * 59.99721 * 9 7 6 39 38 H 1.09002 * 109.46792 * 300.00400 * 9 7 6 40 39 H 1.09001 * 109.49947 * 54.92648 * 10 9 7 41 40 H 0.96702 * 114.00263 * 359.97438 * 13 12 11 42 41 H 1.08001 * 120.14180 * 359.96714 * 15 14 12 43 42 H 1.08003 * 119.97227 * 179.72178 * 16 15 14 44 43 H 1.07995 * 119.80658 * 180.21820 * 17 16 15 45 44 H 1.08003 * 119.95763 * 179.76283 * 18 17 16 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 1.5299 0.0000 0.0000 3 7 2.0183 1.3812 0.0000 4 6 2.3409 2.0441 1.2660 5 6 3.8103 1.7951 1.6121 6 7 4.1328 2.4575 2.8784 7 6 5.3794 2.3745 3.3840 8 8 6.2340 1.7511 2.7909 9 6 5.7113 3.0564 4.6863 10 6 7.1806 2.8073 5.0324 11 8 7.3835 1.4162 5.2752 12 8 8.1865 0.0185 7.2340 13 6 7.9616 2.6799 7.2404 14 6 8.3605 3.1342 8.4931 15 6 8.3360 4.4864 8.7703 16 6 7.9253 5.3854 7.8014 17 6 7.5283 4.9368 6.5541 18 6 7.5440 3.5873 6.2673 19 6 2.1707 2.0421 -1.1646 20 8 2.6670 3.1521 -1.1735 21 6 1.7356 1.4187 -2.4288 22 7 1.1033 0.2702 -2.4690 23 16 0.7943 -0.0866 -3.9580 24 7 1.5014 1.2819 -4.6613 25 6 1.9700 2.0022 -3.6734 26 8 2.6135 3.1860 -3.8423 27 1 -0.3634 0.5138 -0.8900 28 1 -0.3633 -1.0276 0.0005 29 1 -0.3634 0.5139 0.8900 30 1 1.8933 -0.5138 -0.8899 31 1 1.8933 -0.5138 0.8901 32 1 1.7081 1.6430 2.0577 33 1 2.1669 3.1158 1.1697 34 1 4.4430 2.1962 0.8203 35 1 3.9843 0.7234 1.7085 36 1 3.4491 2.9558 3.3529 37 1 5.0787 2.6550 5.4781 38 1 5.5368 4.1280 4.5900 39 1 7.8094 3.1265 4.2012 40 1 8.0565 -0.7581 6.6727 41 1 8.6836 2.4317 9.2471 42 1 8.6406 4.8434 9.7430 43 1 7.9111 6.4426 8.0214 44 1 7.2054 5.6439 5.8043 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300032532146.mol2 45 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 14:26:44 Heat of formation + Delta-G solvation = 29.103294 kcal Electronic energy + Delta-G solvation = -33148.582997 eV Core-core repulsion = 28235.169820 eV Total energy + Delta-G solvation = -4913.413177 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 378.123 amu Computer time = 12.55 seconds Orbital eigenvalues (eV) -41.65516 -41.23547 -40.55712 -39.52042 -37.48233 -36.83433 -35.93635 -34.62047 -32.83071 -32.67429 -32.54190 -31.92789 -31.78487 -31.09756 -29.62683 -27.17877 -25.62060 -24.39128 -24.17044 -23.50631 -22.22258 -21.76990 -21.18037 -20.11468 -19.66306 -18.51450 -18.02567 -17.58987 -17.47176 -17.23363 -16.83132 -16.66729 -16.40930 -15.96976 -15.90814 -15.48857 -15.41956 -15.29745 -15.06361 -14.92390 -14.85477 -14.77853 -14.43837 -14.19792 -13.98560 -13.68765 -13.65481 -13.33246 -13.10339 -12.91353 -12.83770 -12.72732 -12.46877 -12.40000 -12.04471 -11.79565 -11.17199 -11.16262 -11.06968 -11.01719 -10.94519 -10.66444 -10.51882 -10.31954 -10.22710 -9.88529 -9.83352 -9.82497 -8.56680 -6.84750 -2.84150 -0.56529 -0.42431 -0.29969 0.78221 1.31440 1.52299 1.60397 1.73544 2.09792 2.34582 2.47536 2.81548 2.90450 3.38849 3.61525 3.64146 3.74525 3.79393 3.83907 3.90938 3.96004 4.04348 4.08994 4.14604 4.26402 4.31090 4.38975 4.50824 4.55380 4.59521 4.67955 4.70166 4.73628 4.75984 4.84090 4.92851 4.94999 5.02653 5.13176 5.29452 5.30956 5.42328 5.47359 5.66337 6.10276 6.38690 6.46059 6.49830 7.09046 7.15220 7.24330 Molecular weight = 378.12amu Principal moments of inertia in cm(-1) A = 0.018650 B = 0.001631 C = 0.001578 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1500.994284 B =17167.204930 C =17744.793073 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.146 4.146 2 C 0.107 3.893 3 N -0.595 5.595 4 C 0.117 3.883 5 C 0.114 3.886 6 N -0.710 5.710 7 C 0.505 3.495 8 O -0.588 6.588 9 C -0.145 4.145 10 C 0.111 3.889 11 O -0.461 6.461 12 O -0.777 6.777 13 C 0.261 3.739 14 C -0.118 4.118 15 C -0.045 4.045 16 C -0.069 4.069 17 C -0.062 4.062 18 C -0.077 4.077 19 C 0.598 3.402 20 O -0.553 6.553 21 C -0.088 4.088 22 N -0.442 5.442 23 S 0.492 5.508 24 N -0.643 5.643 25 C 0.356 3.644 26 O -0.734 6.734 27 H 0.035 0.965 28 H 0.084 0.916 29 H 0.064 0.936 30 H 0.078 0.922 31 H 0.102 0.898 32 H 0.132 0.868 33 H 0.082 0.918 34 H 0.027 0.973 35 H 0.060 0.940 36 H 0.422 0.578 37 H 0.117 0.883 38 H 0.153 0.847 39 H 0.097 0.903 40 H 0.325 0.675 41 H 0.179 0.821 42 H 0.217 0.783 43 H 0.212 0.788 44 H 0.206 0.794 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.257 9.088 35.736 37.017 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 -0.205 4.205 2 C -0.015 4.015 3 N -0.329 5.329 4 C -0.006 4.006 5 C -0.013 4.013 6 N -0.365 5.365 7 C 0.293 3.707 8 O -0.468 6.468 9 C -0.184 4.184 10 C 0.047 3.953 11 O -0.407 6.407 12 O -0.606 6.606 13 C 0.253 3.747 14 C -0.136 4.136 15 C -0.062 4.062 16 C -0.085 4.085 17 C -0.079 4.079 18 C -0.077 4.077 19 C 0.382 3.618 20 O -0.430 6.430 21 C -0.276 4.276 22 N -0.292 5.292 23 S 0.532 5.468 24 N -0.516 5.516 25 C 0.140 3.860 26 O -0.647 6.647 27 H 0.054 0.946 28 H 0.103 0.897 29 H 0.083 0.917 30 H 0.096 0.904 31 H 0.121 0.879 32 H 0.150 0.850 33 H 0.100 0.900 34 H 0.045 0.955 35 H 0.078 0.922 36 H 0.260 0.740 37 H 0.135 0.865 38 H 0.171 0.829 39 H 0.113 0.887 40 H 0.158 0.842 41 H 0.196 0.804 42 H 0.234 0.766 43 H 0.229 0.771 44 H 0.222 0.778 Dipole moment (debyes) X Y Z Total from point charges 3.598 8.572 34.824 36.044 hybrid contribution 0.688 -0.703 -0.781 1.256 sum 4.286 7.870 34.043 35.202 Atomic orbital electron populations 1.21991 0.94345 1.03000 1.01123 1.21963 0.96098 0.79912 1.03547 1.47752 1.65197 1.15690 1.04306 1.21645 0.93834 0.99648 0.85429 1.21453 0.96794 0.97362 0.85645 1.45636 1.12432 1.54963 1.23430 1.21306 0.81649 0.80139 0.87568 1.90750 1.49144 1.43906 1.62953 1.22321 0.97729 1.04477 0.93911 1.20427 0.95389 0.87149 0.92341 1.95146 1.94443 1.17815 1.33344 1.93375 1.92704 1.30521 1.43982 1.30143 1.11108 0.37705 0.95699 1.22309 1.00338 0.97385 0.93547 1.22068 0.96602 0.84041 1.03445 1.22337 0.91904 1.04259 0.90038 1.21725 0.97531 0.88137 1.00547 1.22342 1.01633 0.91982 0.91766 1.17158 0.77796 0.84266 0.82579 1.90758 1.44619 1.21329 1.86248 1.22494 1.11743 0.95497 0.97821 1.72689 1.14673 1.15541 1.26252 1.81083 1.49910 1.25967 0.89807 1.77075 1.34121 1.11713 1.28721 1.21160 0.87110 0.91011 0.86719 1.93838 1.57775 1.21553 1.91544 0.94613 0.89741 0.91656 0.90446 0.87943 0.85000 0.89953 0.95456 0.92167 0.74008 0.86478 0.82922 0.88665 0.84190 0.80402 0.76626 0.77126 0.77762 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 -0.15 -3.76 9.59 71.98 0.69 -3.07 16 2 C 0.11 3.17 5.67 86.38 0.49 3.66 16 3 N -0.60 -21.74 2.48 -825.61 -2.05 -23.78 16 4 C 0.12 3.23 5.46 86.38 0.47 3.70 16 5 C 0.11 3.54 6.00 86.38 0.52 4.06 16 6 N -0.71 -16.64 5.56 -463.06 -2.57 -19.21 16 7 C 0.51 14.41 7.71 87.66 0.68 15.09 16 8 O -0.59 -24.64 15.42 10.68 0.16 -24.48 16 9 C -0.14 -2.42 5.39 29.85 0.16 -2.26 16 10 C 0.11 2.53 3.12 29.79 0.09 2.62 16 11 O -0.46 -17.63 13.93 -121.96 -1.70 -19.33 16 12 O -0.78 -33.72 18.54 -128.58 -2.38 -36.11 16 13 C 0.26 4.22 10.28 22.77 0.23 4.46 16 14 C -0.12 -0.52 10.09 22.43 0.23 -0.30 16 15 C -0.04 0.31 10.04 22.27 0.22 0.53 16 16 C -0.07 0.61 10.04 22.34 0.22 0.83 16 17 C -0.06 0.16 10.04 22.24 0.22 0.39 16 18 C -0.08 -0.80 5.56 -19.69 -0.11 -0.91 16 19 C 0.60 30.51 7.62 86.69 0.66 31.17 16 20 O -0.55 -33.05 15.37 13.33 0.20 -32.85 16 21 C -0.09 -4.80 6.37 41.98 0.27 -4.53 16 22 N -0.44 -19.40 5.60 -77.89 -0.44 -19.83 16 23 S 0.49 21.01 24.20 -56.49 -1.37 19.64 16 24 N -0.64 -38.00 12.18 -177.21 -2.16 -40.16 16 25 C 0.36 23.44 8.18 85.12 0.70 24.14 16 26 O -0.73 -57.60 17.65 -73.91 -1.30 -58.90 16 27 H 0.03 1.16 6.39 -2.39 -0.02 1.14 16 28 H 0.08 1.76 8.14 -2.39 -0.02 1.74 16 29 H 0.06 1.40 8.14 -2.38 -0.02 1.38 16 30 H 0.08 2.68 5.68 -2.39 -0.01 2.67 16 31 H 0.10 2.30 8.04 -2.38 -0.02 2.28 16 32 H 0.13 2.30 8.07 -2.39 -0.02 2.28 16 33 H 0.08 2.42 7.50 -2.39 -0.02 2.40 16 34 H 0.03 1.12 8.14 -2.39 -0.02 1.10 16 35 H 0.06 1.97 8.14 -2.39 -0.02 1.95 16 36 H 0.42 5.69 8.47 -92.70 -0.79 4.90 16 37 H 0.12 1.61 8.14 -2.38 -0.02 1.59 16 38 H 0.15 0.82 8.14 -2.39 -0.02 0.80 16 39 H 0.10 2.42 7.95 -2.39 -0.02 2.40 16 40 H 0.33 13.75 9.30 -74.06 -0.69 13.06 16 41 H 0.18 0.69 8.06 -2.91 -0.02 0.67 16 42 H 0.22 -3.28 8.06 -2.91 -0.02 -3.31 16 43 H 0.21 -3.65 8.06 -2.91 -0.02 -3.67 16 44 H 0.21 -1.83 8.06 -2.91 -0.02 -1.86 16 Total: -1.00 -134.27 394.62 -9.64 -143.90 By element: Atomic # 1 Polarization: 33.32 SS G_CDS: -1.79 Total: 31.53 kcal Atomic # 6 Polarization: 73.83 SS G_CDS: 5.75 Total: 79.58 kcal Atomic # 7 Polarization: -95.78 SS G_CDS: -7.21 Total: -102.99 kcal Atomic # 8 Polarization: -166.65 SS G_CDS: -5.02 Total: -171.66 kcal Atomic # 16 Polarization: 21.01 SS G_CDS: -1.37 Total: 19.64 kcal Total: -134.27 -9.64 -143.90 kcal The number of atoms in the molecule is 44 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. REAL300032532146.mol2 45 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 173.008 kcal (2) G-P(sol) polarization free energy of solvation -134.265 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 38.743 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.639 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -143.905 kcal (6) G-S(sol) free energy of system = (1) + (5) 29.103 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.55 seconds