Wall clock time and date at job start Wed Jan 15 2020 12:24:15 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 1.21517 * 1 3 3 N 1.34776 * 119.99765 * 2 1 4 4 C 1.46496 * 120.00252 * 0.02562 * 3 2 1 5 5 C 1.55156 * 111.00845 * 204.99966 * 4 3 2 6 6 C 1.54320 * 102.94506 * 206.42368 * 5 4 3 7 7 N 1.47025 * 107.26988 * 22.19413 * 6 5 4 8 8 C 1.34779 * 125.64658 * 181.02410 * 7 6 5 9 9 O 1.21591 * 120.00134 * 180.02562 * 8 7 6 10 10 C 1.47512 * 120.00164 * 0.02562 * 8 7 6 11 11 N 1.31177 * 122.57791 * 0.02609 * 10 8 7 12 12 S 1.56192 * 108.93353 * 179.97438 * 11 10 8 13 13 N 1.69342 * 97.40139 * 359.97438 * 12 11 10 14 14 C 1.30924 * 106.29588 * 359.97438 * 13 12 11 15 15 O 1.35792 * 123.73228 * 180.02562 * 14 13 12 16 16 C 1.47418 * 108.70443 * 1.28549 * 7 6 5 17 17 C 1.48098 * 120.00244 * 180.02562 * 2 1 3 18 18 C 1.39555 * 119.96660 * 179.71967 * 17 2 1 19 19 C 1.37940 * 119.91135 * 179.78263 * 18 17 2 20 20 C 1.39094 * 119.90351 * 0.47708 * 19 18 17 21 21 C 1.39435 * 120.34783 * 359.77623 * 20 19 18 22 22 C 1.37891 * 119.79942 * 359.97438 * 21 20 19 23 23 C 1.50546 * 107.92126 * 179.97438 * 21 20 19 24 24 O 1.42650 * 109.35411 * 0.02562 * 23 21 20 25 Xx 1.42094 * 108.78659 * 359.97438 * 24 23 21 26 25 O 1.41993 * 126.47511 * 180.02562 * 25 24 23 27 26 H 0.97002 * 120.00111 * 180.02562 * 3 2 1 28 27 H 1.09001 * 110.88611 * 328.88424 * 4 3 2 29 28 H 1.08996 * 110.72144 * 88.05915 * 5 4 3 30 29 H 1.09001 * 110.87219 * 324.86001 * 5 4 3 31 30 H 1.08997 * 109.88499 * 262.77821 * 6 5 4 32 31 H 1.09002 * 110.01561 * 141.68150 * 6 5 4 33 32 H 1.09000 * 110.36591 * 94.48276 * 16 7 6 34 33 H 1.08998 * 110.37165 * 216.80907 * 16 7 6 35 34 H 1.08004 * 120.04156 * 359.97438 * 18 17 2 36 35 H 1.07997 * 120.04442 * 180.23016 * 19 18 17 37 36 H 1.08007 * 120.01694 * 180.02562 * 22 21 20 38 37 H 1.09008 * 109.50293 * 119.98514 * 23 21 20 39 38 H 1.08993 * 109.50509 * 240.01504 * 23 21 20 40 39 H 0.96702 * 113.99972 * 0.02562 * 26 25 24 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 1.2152 0.0000 0.0000 3 7 1.8890 1.1672 0.0000 4 6 1.1565 2.4359 0.0006 5 6 2.0150 3.5741 -0.6116 6 6 1.4439 4.8391 0.0631 7 7 0.7843 4.4110 1.3054 8 6 0.1435 5.2191 2.1732 9 8 -0.3675 4.7537 3.1735 10 6 0.0619 6.6681 1.9092 11 7 0.5940 7.2236 0.8467 12 16 0.3192 8.7606 0.8868 13 7 -0.5414 8.7903 2.3449 14 6 -0.5886 7.5525 2.7690 15 8 -1.2022 7.1722 3.9191 16 6 0.9454 2.9527 1.4480 17 6 1.9557 -1.2825 -0.0006 18 6 3.3513 -1.2817 -0.0065 19 6 4.0399 -2.4769 -0.0025 20 6 3.3413 -3.6797 -0.0026 21 6 1.9469 -3.6845 -0.0020 22 6 1.2575 -2.4903 -0.0008 23 6 1.4887 -5.1185 -0.0030 24 8 2.6268 -5.9785 -0.0035 25 8 5.1423 -5.6525 -0.0045 26 1 2.8590 1.1673 -0.0004 27 1 0.2070 2.3366 -0.5254 28 1 1.8810 3.6197 -1.6924 29 1 3.0677 3.4448 -0.3602 30 1 0.7187 5.3157 -0.5964 31 1 2.2502 5.5358 0.2926 32 1 1.8149 2.7256 2.0649 33 1 0.0470 2.5121 1.8803 34 1 3.8914 -0.3464 -0.0111 35 1 5.1198 -2.4787 -0.0033 36 1 0.1774 -2.4900 0.0000 37 1 0.8891 -5.3096 0.8871 38 1 0.8885 -5.3082 -0.8927 39 1 5.2201 -6.6164 -0.0056 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300031820184.mol2 40 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 12:24:15 Heat of formation + Delta-G solvation = 29.325011 kcal Electronic energy + Delta-G solvation = -30444.645561 eV Core-core repulsion = 25714.091097 eV Total energy + Delta-G solvation = -4730.554465 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 362.091 amu Computer time = 4.46 seconds Orbital eigenvalues (eV) -41.94599 -41.43572 -40.31230 -39.53642 -38.31006 -36.32191 -35.62125 -34.69517 -33.21818 -32.75296 -32.69623 -32.20789 -31.34622 -29.67613 -27.43329 -26.79417 -25.31277 -24.11909 -23.34848 -22.39054 -21.70327 -21.41509 -20.28443 -19.61679 -19.15468 -18.07204 -17.87414 -17.10466 -16.78162 -16.60194 -16.39249 -16.20157 -16.17623 -15.93273 -15.74934 -15.50928 -15.23937 -15.13927 -14.96296 -14.71181 -14.53874 -14.41507 -14.04834 -13.92751 -13.70466 -13.50657 -12.82481 -12.73170 -12.62044 -12.58414 -12.19124 -11.80417 -11.65696 -11.44135 -11.24643 -11.09023 -11.02873 -10.91465 -10.56015 -10.37367 -10.22086 -10.07450 -9.88824 -9.71015 -8.55838 -6.97744 -3.07412 -1.08094 -0.46702 -0.42238 0.76118 1.22801 1.31703 1.52032 1.57877 2.09570 2.18335 2.47558 2.75345 2.84007 3.16451 3.22717 3.36554 3.46986 3.57029 3.85079 3.91709 4.01971 4.06579 4.21455 4.29931 4.34983 4.36206 4.42020 4.43701 4.56003 4.62516 4.66154 4.68564 4.78822 4.86346 4.90067 4.98998 5.11308 5.28207 5.34132 5.49360 6.16907 6.25233 6.31864 6.42282 6.98852 7.09328 7.15544 Molecular weight = 362.09amu Principal moments of inertia in cm(-1) A = 0.026218 B = 0.001790 C = 0.001742 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1067.728149 B =15639.357244 C =16072.945654 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.558 6.558 2 C 0.565 3.435 3 N -0.687 5.687 4 C 0.147 3.853 5 C -0.114 4.114 6 C 0.107 3.893 7 N -0.606 5.606 8 C 0.610 3.390 9 O -0.562 6.562 10 C -0.083 4.083 11 N -0.455 5.455 12 S 0.512 5.488 13 N -0.644 5.644 14 C 0.355 3.645 15 O -0.735 6.735 16 C 0.092 3.908 17 C -0.105 4.105 18 C -0.011 4.011 19 C -0.102 4.102 20 C 0.288 3.712 21 C -0.077 4.077 22 C -0.025 4.025 23 C 0.076 3.924 24 O -0.516 6.516 25 O -0.661 6.661 26 H 0.426 0.574 27 H 0.098 0.902 28 H 0.121 0.879 29 H 0.121 0.879 30 H 0.068 0.932 31 H 0.077 0.923 32 H 0.089 0.911 33 H 0.050 0.950 34 H 0.224 0.776 35 H 0.208 0.792 36 H 0.184 0.816 37 H 0.086 0.914 38 H 0.086 0.914 39 H 0.351 0.649 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.565 -15.260 -18.032 28.290 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 -0.436 6.436 2 C 0.351 3.649 3 N -0.340 5.340 4 C 0.040 3.960 5 C -0.152 4.152 6 C -0.015 4.015 7 N -0.342 5.342 8 C 0.395 3.605 9 O -0.439 6.439 10 C -0.271 4.271 11 N -0.305 5.305 12 S 0.552 5.448 13 N -0.518 5.518 14 C 0.139 3.861 15 O -0.647 6.647 16 C -0.032 4.032 17 C -0.108 4.108 18 C -0.029 4.029 19 C -0.119 4.119 20 C 0.278 3.722 21 C -0.078 4.078 22 C -0.044 4.044 23 C -0.006 4.006 24 O -0.462 6.462 25 O -0.493 6.493 26 H 0.267 0.733 27 H 0.116 0.884 28 H 0.140 0.860 29 H 0.140 0.860 30 H 0.086 0.914 31 H 0.096 0.904 32 H 0.107 0.893 33 H 0.068 0.932 34 H 0.240 0.760 35 H 0.225 0.775 36 H 0.201 0.799 37 H 0.104 0.896 38 H 0.104 0.896 39 H 0.187 0.813 Dipole moment (debyes) X Y Z Total from point charges 14.711 -13.546 -18.181 27.027 hybrid contribution -0.258 -2.603 1.674 3.105 sum 14.453 -16.148 -16.507 27.242 Atomic orbital electron populations 1.90896 1.15146 1.87560 1.49975 1.18140 0.86728 0.83914 0.76075 1.45455 1.11328 1.03459 1.73770 1.21941 0.97655 0.83186 0.93213 1.23015 1.00873 0.89145 1.02167 1.22283 0.97301 0.98199 0.83721 1.48078 1.54394 1.07969 1.23739 1.16694 0.78096 0.83536 0.82181 1.90782 1.48332 1.75542 1.29238 1.22390 1.10784 0.97983 0.95935 1.72185 1.20855 1.14520 1.22912 1.80981 1.42448 1.01269 1.20091 1.77075 1.35956 1.23271 1.15459 1.21148 0.87468 0.86197 0.91290 1.93848 1.60709 1.84524 1.25659 1.22782 1.02115 0.78966 0.99340 1.20168 0.94631 0.92959 1.03026 1.21852 0.90950 0.96032 0.94028 1.22048 1.06470 0.83797 0.99558 1.30490 0.80490 0.53090 1.08173 1.22590 0.86536 0.97579 1.01099 1.21121 1.02656 0.86419 0.94196 1.20918 0.92228 0.84696 1.02728 1.95003 1.21978 1.31848 1.97346 1.93400 1.30962 1.24990 1.99990 0.73268 0.88395 0.86049 0.86046 0.91399 0.90421 0.89293 0.93174 0.75977 0.77537 0.79943 0.89644 0.89611 0.81314 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 38. 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 -0.56 -11.64 15.97 -3.77 -0.06 -11.70 16 2 C 0.56 5.70 7.78 86.86 0.68 6.38 16 3 N -0.69 -3.53 5.14 -438.22 -2.25 -5.78 16 4 C 0.15 1.96 3.44 46.46 0.16 2.12 16 5 C -0.11 -0.93 6.59 31.78 0.21 -0.73 16 6 C 0.11 2.35 5.46 86.73 0.47 2.82 16 7 N -0.61 -20.14 3.32 -815.13 -2.71 -22.86 16 8 C 0.61 30.09 7.84 86.69 0.68 30.77 16 9 O -0.56 -33.53 15.97 13.49 0.22 -33.32 16 10 C -0.08 -4.31 6.62 41.98 0.28 -4.04 16 11 N -0.46 -18.55 8.35 -77.92 -0.65 -19.20 16 12 S 0.51 20.23 24.20 -56.49 -1.37 18.86 16 13 N -0.64 -36.43 12.18 -177.23 -2.16 -38.58 16 14 C 0.36 22.58 8.19 85.12 0.70 23.28 16 15 O -0.73 -56.44 17.64 -73.73 -1.30 -57.74 16 16 C 0.09 2.25 6.61 86.94 0.57 2.83 16 17 C -0.10 -0.44 5.88 -20.04 -0.12 -0.56 16 18 C -0.01 0.03 9.53 22.52 0.21 0.25 16 19 C -0.10 -0.16 10.08 22.40 0.23 0.07 16 20 C 0.29 3.54 10.27 22.76 0.23 3.77 16 21 C -0.08 -0.85 6.30 -19.71 -0.12 -0.97 16 22 C -0.03 -0.18 9.58 22.49 0.22 0.03 16 23 C 0.08 1.30 7.74 71.19 0.55 1.85 16 24 O -0.52 -15.06 15.05 -128.57 -1.94 -16.99 16 25 O -0.66 -19.75 18.54 -128.57 -2.38 -22.13 16 26 H 0.43 -2.03 6.59 -92.71 -0.61 -2.64 16 27 H 0.10 1.75 7.54 -2.39 -0.02 1.73 16 28 H 0.12 0.43 8.14 -2.39 -0.02 0.41 16 29 H 0.12 0.14 8.01 -2.39 -0.02 0.13 16 30 H 0.07 1.64 7.52 -2.39 -0.02 1.62 16 31 H 0.08 1.73 7.63 -2.39 -0.02 1.72 16 32 H 0.09 1.82 8.14 -2.39 -0.02 1.80 16 33 H 0.05 1.60 8.03 -2.39 -0.02 1.58 16 34 H 0.22 -2.94 6.39 -2.91 -0.02 -2.95 16 35 H 0.21 -0.61 8.06 -2.91 -0.02 -0.64 16 36 H 0.18 1.30 7.64 -2.91 -0.02 1.28 16 37 H 0.09 1.27 8.14 -2.38 -0.02 1.25 16 38 H 0.09 1.21 8.14 -2.39 -0.02 1.19 16 39 H 0.35 9.15 9.30 -74.06 -0.69 8.46 16 Total: -1.00 -115.45 357.55 -11.19 -126.64 By element: Atomic # 1 Polarization: 16.47 SS G_CDS: -1.53 Total: 14.93 kcal Atomic # 6 Polarization: 62.92 SS G_CDS: 4.95 Total: 67.87 kcal Atomic # 7 Polarization: -78.65 SS G_CDS: -7.77 Total: -86.42 kcal Atomic # 8 Polarization: -136.42 SS G_CDS: -5.46 Total: -141.88 kcal Atomic # 16 Polarization: 20.23 SS G_CDS: -1.37 Total: 18.86 kcal Total: -115.45 -11.19 -126.64 kcal The number of atoms in the molecule is 39 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. REAL300031820184.mol2 40 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 155.964 kcal (2) G-P(sol) polarization free energy of solvation -115.446 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 40.518 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.193 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -126.639 kcal (6) G-S(sol) free energy of system = (1) + (5) 29.325 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.46 seconds