Wall clock time and date at job start Wed Jan 15 2020 11:34:16 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 1.53000 * 1 3 3 H 1.09001 * 110.91592 * 2 1 4 4 C 1.54916 * 111.00523 * 236.09401 * 2 1 3 5 5 N 1.47424 * 104.82959 * 204.91597 * 4 2 1 6 6 C 1.34779 * 125.64691 * 204.08685 * 5 4 2 7 7 O 1.21525 * 119.99926 * 5.82689 * 6 5 4 8 8 C 1.48095 * 120.00252 * 185.81713 * 6 5 4 9 9 C 1.39547 * 119.96405 * 353.00239 * 8 6 5 10 10 C 1.37948 * 119.91163 * 179.71711 * 9 8 6 11 11 C 1.39095 * 119.90762 * 0.02562 * 10 9 8 12 12 C 1.39432 * 120.34051 * 359.97438 * 11 10 9 13 13 C 1.37895 * 119.80672 * 0.02562 * 12 11 10 14 14 C 1.50551 * 107.92384 * 180.02562 * 12 11 10 15 15 O 1.42648 * 109.34747 * 0.02562 * 14 12 11 16 Xx 1.42089 * 108.79160 * 359.97438 * 15 14 12 17 16 O 1.42003 * 126.47699 * 179.97438 * 16 15 14 18 17 C 1.47021 * 108.70562 * 24.35888 * 5 4 2 19 18 C 1.54334 * 107.26586 * 358.58241 * 18 5 4 20 19 H 1.08996 * 110.51289 * 96.45385 * 19 18 5 21 20 N 1.46497 * 111.00178 * 219.60380 * 19 18 5 22 21 C 1.34778 * 120.00094 * 268.77918 * 21 19 18 23 22 O 1.21597 * 119.99788 * 0.02562 * 22 21 19 24 23 C 1.47506 * 120.00495 * 179.97438 * 22 21 19 25 24 N 1.31182 * 122.57463 * 0.03008 * 24 22 21 26 25 S 1.56194 * 108.93277 * 179.97438 * 25 24 22 27 26 N 1.69340 * 97.40345 * 359.97438 * 26 25 24 28 27 C 1.30927 * 106.29265 * 359.75352 * 27 26 25 29 28 O 1.35797 * 123.73385 * 180.20240 * 28 27 26 30 29 H 1.09004 * 109.46665 * 182.45010 * 1 2 3 31 30 H 1.09000 * 109.47085 * 302.45108 * 1 2 3 32 31 H 1.08994 * 109.46889 * 62.45246 * 1 2 3 33 32 H 1.08999 * 110.36138 * 86.07893 * 4 2 1 34 33 H 1.08997 * 110.45767 * 323.80279 * 4 2 1 35 34 H 1.07998 * 120.04831 * 359.69401 * 9 8 6 36 35 H 1.08005 * 120.04726 * 179.97438 * 10 9 8 37 36 H 1.08003 * 120.01730 * 180.02562 * 13 12 11 38 37 H 1.08995 * 109.50187 * 119.98595 * 14 12 11 39 38 H 1.09000 * 109.50372 * 240.06386 * 14 12 11 40 39 H 0.96697 * 113.99781 * 0.02914 * 17 16 15 41 40 H 1.08998 * 109.88227 * 118.12792 * 18 5 4 42 41 H 1.09002 * 109.87979 * 239.29541 * 18 5 4 43 42 H 0.97005 * 120.00306 * 88.78245 * 21 19 18 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 1.5300 0.0000 0.0000 3 1 1.9191 1.0182 0.0000 4 6 2.0853 -0.8067 -1.2003 5 7 3.4272 -1.2431 -0.7732 6 6 4.4477 -1.5618 -1.5939 7 8 4.3363 -1.3999 -2.7931 8 6 5.7049 -2.1090 -1.0342 9 6 5.8890 -2.1583 0.3482 10 6 7.0581 -2.6736 0.8685 11 6 8.0503 -3.1421 0.0137 12 6 7.8699 -3.0944 -1.3681 13 6 6.7017 -2.5795 -1.8894 14 6 9.1022 -3.6669 -2.0163 15 8 10.0282 -4.0611 -1.0054 16 8 10.0674 -4.0176 1.5306 17 6 3.4658 -1.2794 0.6960 18 6 2.0862 -0.8079 1.2023 19 1 1.4468 -1.6631 1.4210 20 7 2.2247 0.0487 2.3827 21 6 2.1957 -0.4938 3.6161 22 8 2.0551 -1.6942 3.7492 23 6 2.3358 0.3686 4.8046 24 7 2.4903 1.6685 4.7199 25 16 2.6046 2.2603 6.1608 26 7 2.4529 0.8021 7.0083 27 6 2.3073 -0.1343 6.1049 28 8 2.1507 -1.4503 6.4013 29 1 -0.3633 -1.0268 0.0439 30 1 -0.3633 0.5514 0.8672 31 1 -0.3633 0.4753 -0.9111 32 1 2.1560 -0.1721 -2.0836 33 1 1.4525 -1.6705 -1.4042 34 1 5.1175 -1.7932 1.0099 35 1 7.2031 -2.7125 1.9381 36 1 6.5582 -2.5413 -2.9591 37 1 8.8280 -4.5344 -2.6165 38 1 9.5610 -2.9125 -2.6555 39 1 10.9467 -4.4165 1.4770 40 1 3.6601 -2.2963 1.0368 41 1 4.2424 -0.6084 1.0631 42 1 2.3372 1.0063 2.2765 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 REAL300031385889.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 11:34:16 Heat of formation + Delta-G solvation = 47.293715 kcal Electronic energy + Delta-G solvation = -33568.514929 eV Core-core repulsion = 28683.202026 eV Total energy + Delta-G solvation = -4885.312902 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 = 1.61 seconds Orbital eigenvalues (eV) -42.28190 -41.33986 -40.46976 -39.55407 -38.59267 -36.43956 -35.52352 -34.66058 -33.85994 -33.25699 -32.85382 -32.25144 -32.07157 -30.18146 -27.92677 -27.38299 -26.68249 -25.15285 -23.98464 -23.10081 -21.99618 -21.85811 -21.14414 -20.68229 -19.51438 -18.57840 -18.34467 -17.81898 -17.45645 -17.03255 -16.63297 -16.47170 -16.33126 -16.10457 -15.95279 -15.77317 -15.54436 -15.44131 -15.07994 -15.00706 -14.75997 -14.70187 -14.57163 -14.25658 -14.08223 -13.71951 -13.51643 -13.40248 -13.09418 -12.77975 -12.54933 -12.35408 -12.16457 -12.10024 -11.75910 -11.67613 -11.49146 -11.30105 -11.17944 -10.98495 -10.96280 -10.54400 -10.28852 -10.21702 -10.08242 -9.91276 -9.83661 -8.54171 -7.01699 -3.16558 -1.16487 -0.58085 -0.38527 0.80144 1.14133 1.33469 1.44458 1.59529 2.05491 2.12515 2.51437 2.66553 2.74314 2.87061 3.12581 3.28002 3.32880 3.37205 3.80780 3.84416 3.92581 3.94992 4.10623 4.13886 4.20886 4.28961 4.29893 4.32961 4.41781 4.48339 4.54475 4.57513 4.64962 4.69006 4.72190 4.76212 4.82644 4.98884 5.01436 5.15178 5.28892 5.38349 5.46123 6.09163 6.22906 6.26081 6.56911 6.71984 7.13895 7.24369 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.008396 B = 0.002796 C = 0.002240 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3334.306773 B =10012.617339 C =12499.243352 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.141 4.141 2 C -0.096 4.096 3 H 0.109 0.891 4 C 0.113 3.887 5 N -0.600 5.600 6 C 0.584 3.416 7 O -0.545 6.545 8 C -0.105 4.105 9 C -0.068 4.068 10 C -0.113 4.113 11 C 0.285 3.715 12 C -0.067 4.067 13 C -0.014 4.014 14 C 0.077 3.923 15 O -0.503 6.503 16 O -0.669 6.669 17 C 0.062 3.938 18 C 0.135 3.865 19 H 0.100 0.900 20 N -0.691 5.691 21 C 0.610 3.390 22 O -0.543 6.543 23 C -0.082 4.082 24 N -0.468 5.468 25 S 0.507 5.493 26 N -0.647 5.647 27 C 0.355 3.645 28 O -0.730 6.730 29 H 0.061 0.939 30 H 0.054 0.946 31 H 0.083 0.917 32 H 0.098 0.902 33 H 0.089 0.911 34 H 0.210 0.790 35 H 0.186 0.814 36 H 0.203 0.797 37 H 0.096 0.904 38 H 0.098 0.902 39 H 0.349 0.651 40 H 0.098 0.902 41 H 0.103 0.897 42 H 0.418 0.582 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.548 6.361 -23.485 24.338 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 -0.199 4.199 2 C -0.115 4.115 3 H 0.127 0.873 4 C -0.008 4.008 5 N -0.332 5.332 6 C 0.373 3.627 7 O -0.424 6.424 8 C -0.108 4.108 9 C -0.084 4.084 10 C -0.131 4.131 11 C 0.274 3.726 12 C -0.068 4.068 13 C -0.032 4.032 14 C -0.004 4.004 15 O -0.448 6.448 16 O -0.501 6.501 17 C -0.062 4.062 18 C 0.029 3.971 19 H 0.118 0.882 20 N -0.346 5.346 21 C 0.392 3.608 22 O -0.418 6.418 23 C -0.271 4.271 24 N -0.317 5.317 25 S 0.546 5.454 26 N -0.521 5.521 27 C 0.138 3.862 28 O -0.643 6.643 29 H 0.080 0.920 30 H 0.074 0.926 31 H 0.102 0.898 32 H 0.116 0.884 33 H 0.108 0.892 34 H 0.226 0.774 35 H 0.203 0.797 36 H 0.219 0.781 37 H 0.114 0.886 38 H 0.115 0.885 39 H 0.185 0.815 40 H 0.116 0.884 41 H 0.121 0.879 42 H 0.256 0.744 Dipole moment (debyes) X Y Z Total from point charges -0.991 7.071 -23.097 24.175 hybrid contribution 1.374 -1.951 0.486 2.435 sum 0.384 5.120 -22.611 23.186 Atomic orbital electron populations 1.21709 0.92083 1.02933 1.03172 1.22652 0.97731 1.00009 0.91128 0.87289 1.22533 0.80868 0.99521 0.97917 1.48191 1.13047 1.65473 1.06457 1.17473 0.82040 0.77985 0.85233 1.90832 1.81782 1.54937 1.14837 1.20203 0.95712 1.01365 0.93499 1.23199 0.93924 0.95494 0.95810 1.21991 0.88301 0.97769 1.05008 1.30727 0.57379 0.97698 0.86760 1.22817 0.97745 1.00041 0.86222 1.21210 0.86541 0.92254 1.03227 1.21022 0.86845 1.00133 0.92402 1.95016 1.39593 1.86071 1.24159 1.93456 1.37451 1.87167 1.32048 1.23201 0.99639 1.03470 0.79866 1.22147 0.95332 0.95052 0.84538 0.88209 1.45501 1.74293 1.11878 1.02910 1.16841 0.76075 0.85758 0.82143 1.90808 1.49396 1.15598 1.86014 1.22581 1.17541 0.89558 0.97407 1.71980 1.16051 1.12470 1.31222 1.81095 1.59247 1.18302 0.86708 1.77115 1.43738 1.02302 1.28921 1.21219 0.85587 0.92061 0.87299 1.93862 1.71742 1.09573 1.89094 0.92040 0.92645 0.89819 0.88404 0.89249 0.77407 0.79659 0.78060 0.88629 0.88494 0.81469 0.88430 0.87895 0.74368 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.14 -1.51 9.30 71.98 0.67 -0.84 16 2 C -0.10 -1.04 3.27 -9.40 -0.03 -1.08 16 3 H 0.11 0.96 8.01 -2.39 -0.02 0.94 16 4 C 0.11 1.19 6.40 86.86 0.56 1.74 16 5 N -0.60 -7.77 3.33 -829.94 -2.76 -10.53 16 6 C 0.58 8.77 7.82 86.86 0.68 9.45 16 7 O -0.55 -10.86 16.59 -3.80 -0.06 -10.92 16 8 C -0.10 -1.31 5.88 -20.04 -0.12 -1.43 16 9 C -0.07 -0.84 8.60 22.52 0.19 -0.64 16 10 C -0.11 -1.81 10.08 22.41 0.23 -1.58 16 11 C 0.29 6.01 10.27 22.76 0.23 6.24 16 12 C -0.07 -1.05 6.30 -19.70 -0.12 -1.18 16 13 C -0.01 -0.16 9.58 22.50 0.22 0.06 16 14 C 0.08 1.48 7.74 71.19 0.55 2.03 16 15 O -0.50 -16.43 15.05 -128.57 -1.94 -18.36 16 16 O -0.67 -25.62 18.54 -128.57 -2.38 -28.00 16 17 C 0.06 0.88 4.63 86.73 0.40 1.28 16 18 C 0.13 2.42 2.77 46.19 0.13 2.55 16 19 H 0.10 2.19 7.42 -2.39 -0.02 2.17 16 20 N -0.69 -17.31 5.11 -440.08 -2.25 -19.56 16 21 C 0.61 24.62 7.81 86.69 0.68 25.30 16 22 O -0.54 -26.57 15.37 13.46 0.21 -26.36 16 23 C -0.08 -3.82 6.69 41.98 0.28 -3.54 16 24 N -0.47 -17.85 10.83 -77.91 -0.84 -18.69 16 25 S 0.51 19.32 24.20 -56.49 -1.37 17.96 16 26 N -0.65 -35.09 12.18 -177.24 -2.16 -37.25 16 27 C 0.35 21.09 8.19 85.12 0.70 21.78 16 28 O -0.73 -52.53 17.64 -73.79 -1.30 -53.83 16 29 H 0.06 0.70 8.11 -2.38 -0.02 0.68 16 30 H 0.05 0.76 8.14 -2.39 -0.02 0.74 16 31 H 0.08 0.58 8.14 -2.39 -0.02 0.56 16 32 H 0.10 0.97 7.98 -2.39 -0.02 0.95 16 33 H 0.09 0.84 8.04 -2.39 -0.02 0.82 16 34 H 0.21 2.35 2.72 -8.70 -0.02 2.33 16 35 H 0.19 2.85 8.06 -2.91 -0.02 2.83 16 36 H 0.20 1.40 7.65 -2.91 -0.02 1.38 16 37 H 0.10 1.43 8.14 -2.39 -0.02 1.41 16 38 H 0.10 1.44 8.14 -2.39 -0.02 1.42 16 39 H 0.35 11.58 9.30 -74.06 -0.69 10.90 16 40 H 0.10 1.41 6.75 -2.39 -0.02 1.39 16 41 H 0.10 1.27 6.61 -2.39 -0.02 1.26 16 42 H 0.42 8.77 8.05 -92.70 -0.75 8.02 16 Total: -1.00 -96.28 375.42 -11.33 -107.61 By element: Atomic # 1 Polarization: 39.51 SS G_CDS: -1.71 Total: 37.80 kcal Atomic # 6 Polarization: 54.91 SS G_CDS: 5.24 Total: 60.15 kcal Atomic # 7 Polarization: -78.03 SS G_CDS: -8.01 Total: -86.04 kcal Atomic # 8 Polarization: -132.00 SS G_CDS: -5.48 Total: -137.48 kcal Atomic # 16 Polarization: 19.32 SS G_CDS: -1.37 Total: 17.96 kcal Total: -96.28 -11.33 -107.61 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. REAL300031385889.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 154.904 kcal (2) G-P(sol) polarization free energy of solvation -96.280 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 58.624 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.330 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -107.610 kcal (6) G-S(sol) free energy of system = (1) + (5) 47.294 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.62 seconds