Wall clock time and date at job start Wed Jan 15 2020 14:41:16 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 N 1.46504 * 1 3 3 C 1.46499 * 119.99806 * 2 1 4 4 C 1.52996 * 109.47249 * 90.00018 * 3 2 1 5 5 C 1.52995 * 109.47323 * 180.02562 * 4 3 2 6 6 N 1.46504 * 109.47100 * 180.02562 * 5 4 3 7 7 C 1.34775 * 119.99544 * 179.97438 * 6 5 4 8 8 O 1.21282 * 120.00896 * 0.02562 * 7 6 5 9 9 C 1.50709 * 119.99722 * 180.02562 * 7 6 5 10 10 C 1.52993 * 109.46909 * 180.02562 * 9 7 6 11 11 O 1.42661 * 109.50535 * 294.22043 * 10 9 7 12 Xx 1.42021 * 108.83520 * 240.00192 * 11 10 9 13 12 O 1.42002 * 126.48989 * 180.02562 * 12 11 10 14 13 C 1.57030 * 107.03007 * 0.03931 * 12 11 10 15 14 C 1.39093 * 132.97298 * 179.97438 * 14 12 11 16 15 C 1.38062 * 119.71322 * 180.02562 * 15 14 12 17 16 C 1.38399 * 120.05639 * 359.97438 * 16 15 14 18 17 C 1.38371 * 120.37798 * 359.97438 * 17 16 15 19 18 C 1.37972 * 120.07562 * 0.04479 * 18 17 16 20 19 C 1.34774 * 119.99960 * 180.02562 * 2 1 3 21 20 O 1.21595 * 120.00009 * 185.41275 * 20 2 1 22 21 C 1.47511 * 120.00268 * 5.41045 * 20 2 1 23 22 N 1.31174 * 122.57936 * 5.64489 * 22 20 2 24 23 S 1.56196 * 108.93810 * 179.88671 * 23 22 20 25 24 N 1.69344 * 97.39828 * 0.32567 * 24 23 22 26 25 C 1.30930 * 106.29652 * 359.80944 * 25 24 23 27 26 O 1.35789 * 123.73352 * 179.97438 * 26 25 24 28 27 H 1.08996 * 109.47091 * 95.31678 * 1 2 3 29 28 H 1.09004 * 109.46947 * 215.31641 * 1 2 3 30 29 H 1.08998 * 109.47253 * 335.31313 * 1 2 3 31 30 H 1.08998 * 109.47179 * 210.00148 * 3 2 1 32 31 H 1.08999 * 109.47144 * 329.99973 * 3 2 1 33 32 H 1.08998 * 109.47136 * 300.00157 * 4 3 2 34 33 H 1.08999 * 109.47084 * 59.99918 * 4 3 2 35 34 H 1.09005 * 109.46877 * 299.99781 * 5 4 3 36 35 H 1.08999 * 109.47158 * 59.99901 * 5 4 3 37 36 H 0.97000 * 119.99996 * 0.02562 * 6 5 4 38 37 H 1.09005 * 109.46870 * 300.00083 * 9 7 6 39 38 H 1.08999 * 109.47224 * 60.00239 * 9 7 6 40 39 H 1.09002 * 109.50187 * 54.29938 * 10 9 7 41 40 H 0.96695 * 114.00170 * 0.02562 * 13 12 11 42 41 H 1.08007 * 120.14040 * 0.03925 * 15 14 12 43 42 H 1.07998 * 119.97247 * 179.97438 * 16 15 14 44 43 H 1.07989 * 119.80983 * 179.97438 * 17 16 15 45 44 H 1.07998 * 119.95706 * 180.02562 * 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 7 1.4650 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4525 1.7104 1.4425 5 6 3.2169 3.0358 1.4425 6 7 3.4615 3.4584 2.8237 7 6 4.1241 4.6059 3.0699 8 8 4.5174 5.2889 2.1482 9 6 4.3764 5.0403 4.4908 10 6 5.1406 6.3657 4.4907 11 8 6.4405 6.1660 3.9378 12 8 8.8225 6.4567 4.7583 13 6 6.6318 6.9728 6.1964 14 6 7.0438 7.4190 7.4478 15 6 6.1013 7.7588 8.3976 16 6 4.7528 7.6557 8.1038 17 6 4.3395 7.2131 6.8596 18 6 5.2724 6.8704 5.9027 19 6 2.1389 -1.1672 -0.0005 20 8 3.3508 -1.1696 0.0988 21 6 1.4063 -2.4418 -0.1215 22 7 0.1139 -2.4957 -0.3393 23 16 -0.3256 -3.9928 -0.4135 24 7 1.1986 -4.6810 -0.1470 25 6 2.0334 -3.6821 -0.0074 26 8 3.3626 -3.8368 0.2234 27 1 -0.3633 -0.0952 -1.0232 28 1 -0.3633 -0.8386 0.5941 29 1 -0.3633 0.9337 0.4292 30 1 3.1499 1.1385 -0.5138 31 1 1.6084 2.0284 -0.5138 32 1 1.5001 1.8407 1.9563 33 1 3.0416 0.9508 1.9563 34 1 4.1693 2.9058 0.9285 35 1 2.6274 3.7952 0.9288 36 1 3.1473 2.9119 3.5610 37 1 3.4243 5.1703 5.0054 38 1 4.9660 4.2806 5.0039 39 1 4.5990 7.0980 3.8920 40 1 9.1104 6.1461 3.8890 41 1 8.0966 7.4995 7.6752 42 1 6.4165 8.1053 9.3707 43 1 4.0189 7.9221 8.8499 44 1 3.2854 7.1356 6.6376 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 REAL300032593997.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 14:41:16 Heat of formation + Delta-G solvation = 21.097521 kcal Electronic energy + Delta-G solvation = -32393.221758 eV Core-core repulsion = 27479.461425 eV Total energy + Delta-G solvation = -4913.760333 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 = 14.75 seconds Orbital eigenvalues (eV) -41.50371 -41.24660 -40.54971 -39.52520 -37.42338 -36.80821 -36.05940 -34.71696 -33.09159 -32.76247 -32.62143 -32.13792 -31.80492 -30.87145 -27.99541 -27.93639 -26.03381 -25.10368 -23.62371 -23.07182 -22.22291 -21.73110 -21.11132 -20.21777 -19.63961 -18.48513 -17.90508 -17.61365 -17.33853 -17.23783 -16.86072 -16.79794 -16.53166 -16.03323 -15.95935 -15.47053 -15.43612 -15.29979 -15.23929 -15.08414 -14.64392 -14.53068 -14.20852 -14.00620 -13.95026 -13.86805 -13.67600 -13.38171 -13.30902 -13.06744 -12.82110 -12.68140 -12.53061 -12.44764 -12.09355 -11.86528 -11.13486 -11.10883 -11.07268 -11.02946 -10.95048 -10.67514 -10.55079 -10.33529 -10.15584 -9.89029 -9.82548 -9.71928 -8.56184 -6.85838 -2.84533 -0.58077 -0.42628 -0.30902 0.78064 1.32460 1.54458 1.61074 1.92913 2.08471 2.24814 2.48155 2.79516 2.88477 3.37408 3.63575 3.68806 3.73281 3.82665 3.88104 3.90106 3.94981 4.02510 4.07321 4.13637 4.26717 4.35601 4.40841 4.43694 4.53886 4.55187 4.63656 4.67631 4.72640 4.75117 4.84616 4.92125 5.01484 5.04185 5.07033 5.15967 5.30449 5.38925 5.42022 5.66496 6.12442 6.40868 6.46542 6.50981 7.09513 7.19231 7.23430 Molecular weight = 378.12amu Principal moments of inertia in cm(-1) A = 0.016793 B = 0.001411 C = 0.001396 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1666.946140 B =19832.638446 C =20054.543439 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.090 3.910 2 N -0.599 5.599 3 C 0.118 3.882 4 C -0.130 4.130 5 C 0.129 3.871 6 N -0.720 5.720 7 C 0.507 3.493 8 O -0.584 6.584 9 C -0.150 4.150 10 C 0.112 3.888 11 O -0.461 6.461 12 O -0.791 6.791 13 C 0.260 3.740 14 C -0.122 4.122 15 C -0.046 4.046 16 C -0.068 4.068 17 C -0.058 4.058 18 C -0.076 4.076 19 C 0.593 3.407 20 O -0.559 6.559 21 C -0.086 4.086 22 N -0.452 5.452 23 S 0.499 5.501 24 N -0.644 5.644 25 C 0.355 3.645 26 O -0.735 6.735 27 H 0.060 0.940 28 H 0.072 0.928 29 H 0.107 0.893 30 H 0.055 0.945 31 H 0.124 0.876 32 H 0.103 0.897 33 H 0.045 0.955 34 H 0.038 0.962 35 H 0.084 0.916 36 H 0.416 0.584 37 H 0.159 0.841 38 H 0.102 0.898 39 H 0.113 0.887 40 H 0.323 0.677 41 H 0.175 0.825 42 H 0.216 0.784 43 H 0.214 0.786 44 H 0.212 0.788 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.798 31.959 25.278 43.020 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 -0.052 4.052 2 N -0.333 5.333 3 C -0.004 4.004 4 C -0.169 4.169 5 C 0.005 3.995 6 N -0.373 5.373 7 C 0.295 3.705 8 O -0.463 6.463 9 C -0.190 4.190 10 C 0.048 3.952 11 O -0.407 6.407 12 O -0.619 6.619 13 C 0.252 3.748 14 C -0.139 4.139 15 C -0.063 4.063 16 C -0.085 4.085 17 C -0.075 4.075 18 C -0.077 4.077 19 C 0.377 3.623 20 O -0.436 6.436 21 C -0.274 4.274 22 N -0.301 5.301 23 S 0.539 5.461 24 N -0.517 5.517 25 C 0.139 3.861 26 O -0.648 6.648 27 H 0.079 0.921 28 H 0.090 0.910 29 H 0.125 0.875 30 H 0.074 0.926 31 H 0.142 0.858 32 H 0.121 0.879 33 H 0.063 0.937 34 H 0.056 0.944 35 H 0.102 0.898 36 H 0.253 0.747 37 H 0.176 0.824 38 H 0.120 0.880 39 H 0.129 0.871 40 H 0.155 0.845 41 H 0.193 0.807 42 H 0.232 0.768 43 H 0.231 0.769 44 H 0.229 0.771 Dipole moment (debyes) X Y Z Total from point charges -14.083 31.681 25.037 42.765 hybrid contribution 3.221 -0.754 -1.632 3.689 sum -10.862 30.927 23.405 40.277 Atomic orbital electron populations 1.22128 0.76331 1.03807 1.02964 1.47715 1.08807 1.04052 1.72729 1.21504 0.97666 0.84199 0.97041 1.21992 1.01715 0.95341 0.97878 1.21107 0.99233 0.95727 0.83455 1.45920 1.58245 1.23893 1.09242 1.21133 0.76286 0.80600 0.92446 1.90729 1.51648 1.55719 1.48229 1.22343 1.04773 0.98835 0.93057 1.20504 0.89790 0.95786 0.89096 1.95174 1.17568 1.94776 1.33221 1.93369 1.44579 1.91116 1.32879 1.30147 0.67893 1.08136 0.68637 1.22310 1.06217 0.98946 0.86435 1.22070 0.90138 0.96050 0.98021 1.22367 0.97091 0.92632 0.96395 1.21768 1.00317 0.95521 0.89935 1.22401 0.86026 1.02526 0.96742 1.17197 0.85701 0.82735 0.76679 1.90776 1.15284 1.86734 1.50768 1.22534 0.89519 0.97856 1.17464 1.72551 1.15044 1.26542 1.15984 1.81026 1.17131 0.89382 1.58512 1.77071 1.02984 1.28651 1.42963 1.21166 0.92342 0.86737 0.85866 1.93846 1.08276 1.91802 1.70869 0.92147 0.90985 0.87465 0.92593 0.85825 0.87882 0.93651 0.94368 0.89808 0.74720 0.82377 0.87999 0.87102 0.84500 0.80735 0.76783 0.76905 0.77092 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 157. 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 0.09 2.36 9.19 127.77 1.17 3.54 16 2 N -0.60 -21.21 2.87 -850.58 -2.44 -23.65 16 3 C 0.12 3.35 5.34 86.38 0.46 3.81 16 4 C -0.13 -3.16 5.65 30.59 0.17 -2.99 16 5 C 0.13 3.12 5.67 86.38 0.49 3.61 16 6 N -0.72 -15.03 5.56 -463.05 -2.57 -17.60 16 7 C 0.51 12.79 7.71 87.66 0.68 13.47 16 8 O -0.58 -21.30 15.44 10.00 0.15 -21.15 16 9 C -0.15 -2.30 5.39 29.85 0.16 -2.14 16 10 C 0.11 2.31 3.12 29.79 0.09 2.40 16 11 O -0.46 -17.43 13.97 -122.15 -1.71 -19.14 16 12 O -0.79 -35.98 18.54 -128.57 -2.38 -38.37 16 13 C 0.26 4.23 10.27 22.77 0.23 4.47 16 14 C -0.12 -0.60 10.09 22.43 0.23 -0.37 16 15 C -0.05 0.32 10.04 22.27 0.22 0.54 16 16 C -0.07 0.69 10.04 22.34 0.22 0.91 16 17 C -0.06 0.28 10.04 22.24 0.22 0.50 16 18 C -0.08 -0.69 5.56 -19.69 -0.11 -0.80 16 19 C 0.59 30.10 7.64 86.69 0.66 30.76 16 20 O -0.56 -33.95 15.38 13.31 0.20 -33.74 16 21 C -0.09 -4.62 6.45 41.98 0.27 -4.35 16 22 N -0.45 -19.40 7.63 -77.89 -0.59 -20.00 16 23 S 0.50 20.72 24.20 -56.49 -1.37 19.35 16 24 N -0.64 -37.51 12.18 -177.21 -2.16 -39.67 16 25 C 0.36 23.19 8.18 85.12 0.70 23.89 16 26 O -0.74 -57.69 17.66 -73.85 -1.30 -58.99 16 27 H 0.06 1.55 8.08 -2.39 -0.02 1.53 16 28 H 0.07 2.17 5.83 -2.39 -0.01 2.16 16 29 H 0.11 1.76 8.03 -2.39 -0.02 1.74 16 30 H 0.06 1.94 7.50 -2.39 -0.02 1.92 16 31 H 0.12 2.37 8.07 -2.39 -0.02 2.35 16 32 H 0.10 1.82 8.14 -2.39 -0.02 1.80 16 33 H 0.04 1.43 8.14 -2.39 -0.02 1.41 16 34 H 0.04 1.18 8.14 -2.38 -0.02 1.16 16 35 H 0.08 1.79 8.14 -2.39 -0.02 1.77 16 36 H 0.42 5.91 8.47 -92.71 -0.79 5.13 16 37 H 0.16 0.38 8.14 -2.38 -0.02 0.36 16 38 H 0.10 1.61 8.14 -2.39 -0.02 1.59 16 39 H 0.11 2.28 7.93 -2.39 -0.02 2.26 16 40 H 0.32 14.41 9.30 -74.06 -0.69 13.72 16 41 H 0.18 0.89 8.06 -2.91 -0.02 0.87 16 42 H 0.22 -3.23 8.06 -2.91 -0.02 -3.25 16 43 H 0.21 -4.03 8.06 -2.92 -0.02 -4.05 16 44 H 0.21 -2.64 8.06 -2.91 -0.02 -2.66 16 Total: -1.00 -135.83 398.14 -10.08 -145.91 By element: Atomic # 1 Polarization: 31.60 SS G_CDS: -1.79 Total: 29.80 kcal Atomic # 6 Polarization: 71.36 SS G_CDS: 5.88 Total: 77.24 kcal Atomic # 7 Polarization: -93.15 SS G_CDS: -7.77 Total: -100.92 kcal Atomic # 8 Polarization: -166.35 SS G_CDS: -5.03 Total: -171.38 kcal Atomic # 16 Polarization: 20.72 SS G_CDS: -1.37 Total: 19.35 kcal Total: -135.83 -10.08 -145.91 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. REAL300032593997.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 167.007 kcal (2) G-P(sol) polarization free energy of solvation -135.827 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 31.180 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -10.083 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -145.910 kcal (6) G-S(sol) free energy of system = (1) + (5) 21.098 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.75 seconds