Wall clock time and date at job start Thu Jan 16 2020 20:12:20 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 1.46497 * 1 3 3 C 1.46502 * 119.99912 * 2 1 4 4 C 1.52994 * 109.47271 * 270.00694 * 3 2 1 5 5 C 1.53498 * 114.20737 * 175.00002 * 4 3 2 6 6 N 1.47071 * 87.98595 * 139.84925 * 5 4 3 7 7 C 1.34775 * 136.05288 * 152.84649 * 6 5 4 8 8 O 1.21543 * 120.00493 * 3.57900 * 7 6 5 9 9 C 1.47864 * 119.99588 * 183.58031 * 7 6 5 10 10 C 1.39723 * 120.12544 * 171.84369 * 9 7 6 11 11 C 1.38058 * 120.22859 * 180.23390 * 10 9 7 12 12 C 1.38142 * 120.27485 * 359.79573 * 11 10 9 13 13 C 1.39604 * 119.89005 * 359.97438 * 12 11 10 14 14 C 1.38844 * 120.25395 * 359.97438 * 13 12 11 15 Xx 1.57049 * 106.89972 * 180.02562 * 13 12 11 16 15 O 1.42003 * 126.47790 * 179.97438 * 15 13 12 17 16 O 1.42090 * 107.04990 * 0.02562 * 15 13 12 18 17 C 1.42637 * 108.81577 * 359.97438 * 17 15 13 19 18 C 1.47066 * 87.88630 * 333.10137 * 6 5 4 20 19 C 1.34778 * 119.99959 * 180.02562 * 2 1 3 21 20 O 1.21595 * 119.99451 * 185.41373 * 20 2 1 22 21 C 1.47508 * 119.99895 * 5.41556 * 20 2 1 23 22 N 1.31165 * 122.58181 * 5.61375 * 22 20 2 24 23 S 1.56199 * 108.93523 * 179.89116 * 23 22 20 25 24 N 1.69338 * 97.39959 * 0.32571 * 24 23 22 26 25 C 1.30922 * 106.29890 * 359.81178 * 25 24 23 27 26 O 1.35786 * 123.73968 * 179.97438 * 26 25 24 28 27 H 1.08994 * 109.47739 * 95.87989 * 1 2 3 29 28 H 1.09008 * 109.47037 * 215.88359 * 1 2 3 30 29 H 1.09004 * 109.47322 * 335.87671 * 1 2 3 31 30 H 1.08997 * 109.46726 * 150.00523 * 3 2 1 32 31 H 1.08995 * 109.47024 * 30.00793 * 3 2 1 33 32 H 1.09003 * 113.28554 * 41.93389 * 4 3 2 34 33 H 1.09001 * 113.46311 * 25.06927 * 5 4 3 35 34 H 1.08993 * 113.52184 * 254.64340 * 5 4 3 36 35 H 1.08004 * 119.88732 * 0.03001 * 10 9 7 37 36 H 1.08008 * 119.86518 * 179.76910 * 11 10 9 38 37 H 1.08007 * 120.19845 * 179.97438 * 14 13 12 39 38 H 0.96697 * 114.00345 * 179.97438 * 16 15 13 40 39 H 1.09010 * 109.49994 * 240.01113 * 18 17 15 41 40 H 1.08996 * 109.46786 * 119.97108 * 18 17 15 42 41 H 1.09000 * 113.46608 * 141.67729 * 19 6 5 43 42 H 1.08998 * 113.46698 * 272.12076 * 19 6 5 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 1.2688 0.0000 4 6 2.4523 1.7105 -1.4424 5 6 3.1090 3.0920 -1.5709 6 7 3.9326 2.5420 -2.6582 7 6 4.5510 3.0327 -3.7505 8 8 4.5366 4.2278 -3.9717 9 6 5.2471 2.1172 -4.6797 10 6 5.7414 2.5950 -5.8961 11 6 6.3874 1.7410 -6.7675 12 6 6.5539 0.4089 -6.4419 13 6 6.0676 -0.0763 -5.2266 14 6 5.4174 0.7751 -4.3433 15 8 6.1149 -2.5050 -4.1159 16 8 7.0996 -1.9203 -6.3793 17 6 7.2019 -0.7382 -7.1709 18 6 3.7788 1.2200 -2.0325 19 6 2.1389 -1.1672 -0.0005 20 8 3.3507 -1.1695 0.0988 21 6 1.4062 -2.4417 -0.1217 22 7 0.1138 -2.4957 -0.3389 23 16 -0.3257 -3.9927 -0.4133 24 7 1.1986 -4.6809 -0.1475 25 6 2.0334 -3.6821 -0.0080 26 8 3.3627 -3.8367 0.2223 27 1 -0.3634 -0.1053 -1.0222 28 1 -0.3633 -0.8327 0.6024 29 1 -0.3634 0.9379 0.4200 30 1 3.1499 1.1383 0.5137 31 1 1.6084 2.0283 0.5139 32 1 1.5935 1.5614 -2.0969 33 1 3.6863 3.3815 -0.6928 34 1 2.4215 3.8716 -1.8988 35 1 5.6147 3.6354 -6.1571 36 1 6.7639 2.1158 -7.7079 37 1 5.0412 0.3987 -3.4035 38 1 6.4159 -3.4107 -4.2713 39 1 6.6980 -0.8944 -8.1249 40 1 8.2527 -0.5093 -7.3479 41 1 3.6590 0.4104 -2.7524 42 1 4.5364 1.0058 -1.2787 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300033925966.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:12:20 Heat of formation + Delta-G solvation = 85.141233 kcal Electronic energy + Delta-G solvation = -33980.821345 eV Core-core repulsion = 29097.149634 eV Total energy + Delta-G solvation = -4883.671711 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 = 55.52 seconds Orbital eigenvalues (eV) -42.32879 -41.49860 -40.79605 -39.57729 -38.98119 -36.76171 -36.64268 -34.72405 -33.58434 -32.44045 -32.23046 -31.74881 -31.68782 -28.75634 -27.98208 -27.55422 -27.21202 -25.85669 -24.11000 -23.63023 -22.35135 -21.44531 -20.65786 -20.26971 -19.66879 -18.59778 -18.31700 -17.76983 -17.59440 -17.13282 -17.04728 -16.81153 -16.49492 -16.15579 -15.83318 -15.67198 -15.44201 -15.23605 -15.07749 -14.84583 -14.49314 -14.42609 -14.24613 -14.10829 -13.99453 -13.91862 -13.83592 -13.67679 -13.36435 -13.13876 -12.78537 -12.62452 -12.51949 -12.09635 -11.75660 -11.56816 -11.30521 -11.11706 -10.98163 -10.96313 -10.86089 -10.57154 -10.10139 -10.08628 -9.91402 -9.68280 -9.45028 -8.58057 -6.74304 -2.98103 -1.09433 -0.72791 -0.44357 0.76129 1.13755 1.30674 1.37755 1.55502 1.98501 2.03705 2.46493 2.47289 2.53430 2.83068 3.04291 3.15317 3.22019 3.62722 3.69398 3.76386 3.79546 3.97875 4.04325 4.07153 4.09145 4.17783 4.21137 4.22757 4.27728 4.37866 4.40560 4.41319 4.54470 4.58628 4.65041 4.68815 4.72151 4.84861 4.92640 4.98586 5.08938 5.16873 5.68946 6.10189 6.23753 6.39155 6.62639 7.08435 7.09841 7.20950 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.008577 B = 0.003182 C = 0.002493 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3263.671839 B = 8798.527363 C =11229.458992 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 0.125 3.875 4 C -0.127 4.127 5 C 0.132 3.868 6 N -0.639 5.639 7 C 0.590 3.410 8 O -0.537 6.537 9 C -0.079 4.079 10 C -0.028 4.028 11 C -0.010 4.010 12 C -0.082 4.082 13 C 0.259 3.741 14 C -0.132 4.132 15 O -1.003 7.003 16 O -0.413 6.413 17 C 0.077 3.923 18 C 0.085 3.915 19 C 0.594 3.406 20 O -0.552 6.552 21 C -0.086 4.086 22 N -0.449 5.449 23 S 0.492 5.508 24 N -0.648 5.648 25 C 0.351 3.649 26 O -0.736 6.736 27 H 0.057 0.943 28 H 0.065 0.935 29 H 0.114 0.886 30 H 0.072 0.928 31 H 0.144 0.856 32 H 0.118 0.882 33 H 0.112 0.888 34 H 0.113 0.887 35 H 0.209 0.791 36 H 0.260 0.740 37 H 0.150 0.850 38 H 0.274 0.726 39 H 0.248 0.752 40 H 0.250 0.750 41 H 0.053 0.947 42 H 0.086 0.914 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.254 30.243 -19.755 36.145 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 0.003 3.997 4 C -0.147 4.147 5 C 0.011 3.989 6 N -0.373 5.373 7 C 0.381 3.619 8 O -0.417 6.417 9 C -0.082 4.082 10 C -0.046 4.046 11 C -0.026 4.026 12 C -0.083 4.083 13 C 0.248 3.752 14 C -0.150 4.150 15 O -0.819 6.819 16 O -0.355 6.355 17 C -0.004 4.004 18 C -0.038 4.038 19 C 0.377 3.623 20 O -0.428 6.428 21 C -0.274 4.274 22 N -0.298 5.298 23 S 0.532 5.468 24 N -0.521 5.521 25 C 0.135 3.865 26 O -0.648 6.648 27 H 0.076 0.924 28 H 0.084 0.916 29 H 0.132 0.868 30 H 0.090 0.910 31 H 0.161 0.839 32 H 0.136 0.864 33 H 0.130 0.870 34 H 0.131 0.869 35 H 0.226 0.774 36 H 0.276 0.724 37 H 0.167 0.833 38 H 0.102 0.898 39 H 0.261 0.739 40 H 0.263 0.737 41 H 0.071 0.929 42 H 0.104 0.896 Dipole moment (debyes) X Y Z Total from point charges -1.990 30.439 -19.802 36.368 hybrid contribution 1.852 -2.424 1.361 3.340 sum -0.139 28.015 -18.441 33.540 Atomic orbital electron populations 1.22123 0.76431 1.03912 1.02747 1.47685 1.08731 1.04022 1.72857 1.21667 0.98875 0.84228 0.94952 1.23384 0.96322 0.96541 0.98445 1.23146 0.91486 0.95776 0.88529 1.49594 1.51382 1.12624 1.23663 1.17375 0.77770 0.86729 0.80064 1.90821 1.61378 1.14558 1.74901 1.20101 1.02889 0.86537 0.98708 1.22332 0.89852 1.04165 0.88265 1.21811 0.94585 0.83719 1.02529 1.23232 0.98385 0.97282 0.89443 1.29516 1.05936 0.44073 0.95702 1.22458 0.98234 0.91196 1.03137 1.93477 1.88393 1.23294 1.76698 1.95448 1.43080 1.38168 1.58821 1.23231 0.98563 0.83015 0.95621 1.23417 0.99147 0.85459 0.95827 1.17122 0.85707 0.82711 0.76714 1.90786 1.15055 1.86666 1.50295 1.22611 0.89539 0.98120 1.17121 1.72563 1.14921 1.26247 1.16041 1.80948 1.17160 0.89689 1.58967 1.77055 1.03055 1.28848 1.43181 1.21275 0.92308 0.87084 0.85876 1.93867 1.08416 1.91843 1.70685 0.92395 0.91617 0.86805 0.90999 0.83874 0.86392 0.86971 0.86860 0.77407 0.72414 0.83301 0.89831 0.73926 0.73747 0.92908 0.89616 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 613. 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 2.37 9.22 127.77 1.18 3.55 16 2 N -0.60 -20.65 2.87 -850.59 -2.44 -23.10 16 3 C 0.12 2.98 5.41 86.38 0.47 3.45 16 4 C -0.13 -2.73 4.29 -10.55 -0.05 -2.77 16 5 C 0.13 2.05 8.20 83.18 0.68 2.74 16 6 N -0.64 -14.28 3.69 -862.15 -3.18 -17.46 16 7 C 0.59 12.45 8.00 86.79 0.69 13.15 16 8 O -0.54 -12.19 17.15 -3.85 -0.07 -12.26 16 9 C -0.08 -1.35 5.87 -20.09 -0.12 -1.47 16 10 C -0.03 -0.12 9.59 22.59 0.22 0.10 16 11 C -0.01 0.03 10.02 22.20 0.22 0.25 16 12 C -0.08 -0.74 6.31 -19.60 -0.12 -0.87 16 13 C 0.26 7.42 10.26 22.74 0.23 7.65 16 14 C -0.13 -3.62 9.21 22.70 0.21 -3.41 16 15 O -1.00 -73.26 18.54 -128.57 -2.38 -75.64 16 16 O -0.41 -14.24 15.05 -128.57 -1.93 -16.18 16 17 C 0.08 0.59 7.74 71.19 0.55 1.14 16 18 C 0.08 2.50 6.07 83.10 0.50 3.00 16 19 C 0.59 30.92 7.65 86.69 0.66 31.58 16 20 O -0.55 -34.12 15.29 13.31 0.20 -33.92 16 21 C -0.09 -4.92 6.45 41.98 0.27 -4.65 16 22 N -0.45 -20.70 7.63 -77.93 -0.59 -21.30 16 23 S 0.49 22.42 24.20 -56.49 -1.37 21.05 16 24 N -0.65 -41.25 12.18 -177.23 -2.16 -43.41 16 25 C 0.35 24.84 8.18 85.12 0.70 25.54 16 26 O -0.74 -62.67 17.66 -73.83 -1.30 -63.97 16 27 H 0.06 1.49 8.06 -2.39 -0.02 1.47 16 28 H 0.07 2.07 5.87 -2.38 -0.01 2.06 16 29 H 0.11 1.75 7.83 -2.38 -0.02 1.73 16 30 H 0.07 2.07 7.04 -2.39 -0.02 2.05 16 31 H 0.14 1.83 7.85 -2.39 -0.02 1.81 16 32 H 0.12 2.40 8.14 -2.39 -0.02 2.38 16 33 H 0.11 1.41 8.10 -2.39 -0.02 1.39 16 34 H 0.11 1.25 8.14 -2.39 -0.02 1.23 16 35 H 0.21 -0.29 7.66 -2.91 -0.02 -0.31 16 36 H 0.26 -4.40 8.06 -2.91 -0.02 -4.42 16 37 H 0.15 5.47 3.90 -2.91 -0.01 5.46 16 38 H 0.27 19.80 9.30 -74.06 -0.69 19.11 16 39 H 0.25 -0.92 8.14 -2.38 -0.02 -0.94 16 40 H 0.25 -0.99 8.14 -2.39 -0.02 -1.01 16 41 H 0.05 1.93 6.16 -2.39 -0.01 1.92 16 42 H 0.09 2.92 7.89 -2.39 -0.02 2.90 16 Total: -1.00 -160.50 377.03 -9.89 -170.39 By element: Atomic # 1 Polarization: 37.79 SS G_CDS: -0.96 Total: 36.83 kcal Atomic # 6 Polarization: 72.66 SS G_CDS: 6.30 Total: 78.96 kcal Atomic # 7 Polarization: -96.89 SS G_CDS: -8.37 Total: -105.26 kcal Atomic # 8 Polarization: -196.48 SS G_CDS: -5.48 Total: -201.97 kcal Atomic # 16 Polarization: 22.42 SS G_CDS: -1.37 Total: 21.05 kcal Total: -160.50 -9.89 -170.39 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. REAL300033925966.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 255.530 kcal (2) G-P(sol) polarization free energy of solvation -160.501 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 95.029 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.887 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -170.389 kcal (6) G-S(sol) free energy of system = (1) + (5) 85.141 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 55.53 seconds