Wall clock time and date at job start Mon Jan 13 2020 22:16:12 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 1.21928 * 1 3 3 O 1.21923 * 119.99591 * 2 1 4 4 C 1.50698 * 120.00214 * 180.02562 * 2 1 3 5 5 C 1.50702 * 110.35705 * 120.86750 * 4 2 1 6 6 O 1.21280 * 119.99469 * 108.82538 * 5 4 2 7 7 N 1.34775 * 120.00513 * 288.81828 * 5 4 2 8 8 C 1.46932 * 120.62809 * 359.72469 * 7 5 4 9 9 C 1.53620 * 108.54441 * 126.36607 * 8 7 5 10 10 C 1.53046 * 109.24142 * 54.85308 * 9 8 7 11 11 C 1.52995 * 109.45803 * 178.49100 * 10 9 8 12 Xx 1.57002 * 109.47211 * 295.06955 * 11 10 9 13 12 O 1.42001 * 119.99915 * 0.02562 * 12 11 10 14 13 O 1.41998 * 119.99927 * 180.02562 * 12 11 10 15 14 C 1.53038 * 109.53665 * 298.51230 * 10 9 8 16 15 C 1.46923 * 120.63497 * 179.97438 * 7 5 4 17 16 C 1.54585 * 110.40079 * 358.54411 * 4 2 1 18 17 C 1.55927 * 104.74698 * 241.03400 * 17 4 2 19 18 C 1.55881 * 104.51992 * 289.88817 * 18 17 4 20 19 C 1.54579 * 104.75432 * 70.11327 * 19 18 17 21 20 C 1.55919 * 110.50146 * 243.26516 * 4 2 1 22 21 C 1.56959 * 100.65366 * 85.06101 * 21 4 2 23 22 H 1.08996 * 109.58273 * 246.20119 * 8 7 5 24 23 H 1.08998 * 109.58379 * 6.62004 * 8 7 5 25 24 H 1.09006 * 109.63304 * 294.86773 * 9 8 7 26 25 H 1.08998 * 109.43285 * 174.72563 * 9 8 7 27 26 H 1.09002 * 109.44531 * 58.52651 * 10 9 8 28 27 H 1.09000 * 109.47647 * 55.07255 * 11 10 9 29 28 H 1.08999 * 109.47198 * 175.07113 * 11 10 9 30 29 H 0.96700 * 113.99523 * 180.02562 * 13 12 11 31 30 H 0.96704 * 114.00112 * 180.02562 * 14 12 11 32 31 H 1.08997 * 109.49891 * 301.40949 * 15 10 9 33 32 H 1.09006 * 109.51926 * 181.33338 * 15 10 9 34 33 H 1.09004 * 109.58255 * 353.37453 * 16 7 5 35 34 H 1.09000 * 109.58375 * 113.65407 * 16 7 5 36 35 H 1.08998 * 110.40112 * 359.88556 * 17 4 2 37 36 H 1.09001 * 110.40063 * 122.18513 * 17 4 2 38 37 H 1.09001 * 115.92131 * 160.89873 * 18 17 4 39 38 H 1.09005 * 110.31157 * 311.30845 * 19 18 17 40 39 H 1.08998 * 110.48772 * 189.01713 * 19 18 17 41 40 H 1.08992 * 110.40581 * 241.25817 * 20 19 18 42 41 H 1.09005 * 110.49778 * 118.88280 * 20 19 18 43 42 H 1.08998 * 115.92407 * 317.99958 * 21 4 2 44 43 H 1.08996 * 112.02474 * 170.30208 * 22 21 4 45 44 H 1.08998 * 112.02078 * 296.83055 * 22 21 4 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 6 2.8627 -1.3960 -1.2134 6 8 4.0663 -1.3117 -1.0900 7 7 2.3212 -1.5713 -2.4351 8 6 0.8653 -1.6815 -2.5997 9 6 0.4118 -0.6476 -3.6415 10 6 1.2073 -0.8506 -4.9331 11 6 0.7332 0.1523 -5.9866 12 8 -1.4448 -1.2285 -5.7411 13 8 -1.4258 0.6495 -7.3291 14 6 2.6967 -0.6337 -4.6563 15 6 3.1757 -1.6613 -3.6269 16 6 0.9879 -2.4960 0.0357 17 6 1.3267 -3.2511 1.3572 18 6 2.7206 -3.8966 1.0921 19 6 3.7055 -2.7058 1.0558 20 6 2.8148 -1.4500 1.3037 21 6 1.7388 -2.0454 2.2790 22 1 0.6112 -2.6847 -2.9419 23 1 0.3738 -1.4826 -1.6474 24 1 0.5881 0.3582 -3.2600 25 1 -0.6510 -0.7792 -3.8442 26 1 1.0501 -1.8648 -5.3004 27 1 0.8078 1.1632 -5.5857 28 1 1.3575 0.0673 -6.8761 29 1 -2.3586 -1.3378 -6.0380 30 1 -2.3414 0.3863 -7.4950 31 1 2.8514 0.3720 -4.2653 32 1 3.2605 -0.7551 -5.5813 33 1 4.2091 -1.4490 -3.3524 34 1 3.1085 -2.6637 -4.0497 35 1 -0.0412 -2.1375 0.0560 36 1 1.1461 -3.1462 -0.8247 37 1 0.5541 -3.9209 1.7347 38 1 2.7200 -4.4186 0.1352 39 1 2.9829 -4.5823 1.8978 40 1 4.1890 -2.6422 0.0811 41 1 4.4521 -2.8037 1.8439 42 1 3.3377 -0.5530 1.6355 43 1 2.1793 -2.3811 3.2178 44 1 0.9111 -1.3559 2.4445 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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) 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 REAL300009850768.mol2 45 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:16:12 Heat of formation + Delta-G solvation = -106.642646 kcal Electronic energy + Delta-G solvation = -29129.791909 eV Core-core repulsion = 25086.974676 eV Total energy + Delta-G solvation = -4042.817233 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 297.181 amu Computer time = 3.72 seconds Orbital eigenvalues (eV) -42.69659 -40.28464 -39.05770 -38.54646 -35.42273 -34.89476 -32.90342 -32.58949 -32.17875 -31.37862 -30.23504 -29.33894 -28.59935 -25.08925 -24.47105 -23.71459 -22.05058 -21.41300 -20.83206 -20.30056 -19.32572 -17.72371 -17.50926 -17.29083 -16.65241 -16.15946 -15.79972 -15.74871 -15.53949 -15.43627 -15.27255 -15.10159 -14.83607 -14.55343 -14.52955 -14.24319 -13.93490 -13.45714 -13.32375 -13.00126 -12.66487 -12.42874 -12.33177 -12.18991 -12.08881 -12.05135 -11.93300 -11.85936 -11.55957 -11.46142 -11.09714 -10.87922 -10.77698 -10.45760 -10.27357 -10.24419 -9.89605 -9.69374 -9.47053 -6.30217 -2.00672 1.53546 1.97271 2.68860 2.88645 3.18034 3.31278 3.48064 3.53084 3.56322 3.65678 3.78497 3.88068 3.93197 4.03907 4.12589 4.15965 4.20659 4.29902 4.34274 4.45111 4.49779 4.54135 4.57805 4.60424 4.67416 4.74488 4.80496 4.82212 4.90865 4.92354 5.02492 5.05682 5.10129 5.15184 5.20540 5.28543 5.30493 5.41629 5.51464 5.65789 6.23660 6.65474 6.84228 7.13110 7.96713 8.32483 Molecular weight = 297.18amu Principal moments of inertia in cm(-1) A = 0.020731 B = 0.005506 C = 0.005211 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1350.326287 B = 5084.207679 C = 5371.612289 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.707 6.707 2 C 0.504 3.496 3 O -0.736 6.736 4 C -0.147 4.147 5 C 0.547 3.453 6 O -0.563 6.563 7 N -0.613 5.613 8 C 0.089 3.911 9 C -0.133 4.133 10 C -0.134 4.134 11 C 0.406 3.594 12 O -0.725 6.725 13 O -0.812 6.812 14 C -0.104 4.104 15 C 0.106 3.894 16 C -0.102 4.102 17 C -0.093 4.093 18 C -0.106 4.106 19 C -0.137 4.137 20 C -0.078 4.078 21 C -0.120 4.120 22 H 0.092 0.908 23 H 0.087 0.913 24 H 0.040 0.960 25 H 0.090 0.910 26 H 0.139 0.861 27 H 0.159 0.841 28 H 0.209 0.791 29 H 0.327 0.673 30 H 0.320 0.680 31 H 0.073 0.927 32 H 0.157 0.843 33 H 0.094 0.906 34 H 0.106 0.894 35 H 0.066 0.934 36 H 0.075 0.925 37 H 0.128 0.872 38 H 0.065 0.935 39 H 0.089 0.911 40 H 0.083 0.917 41 H 0.069 0.931 42 H 0.059 0.941 43 H 0.095 0.905 44 H 0.036 0.964 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.527 -11.566 -8.373 16.141 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 -0.623 6.623 2 C 0.342 3.658 3 O -0.655 6.655 4 C -0.152 4.152 5 C 0.338 3.662 6 O -0.444 6.444 7 N -0.346 5.346 8 C -0.033 4.033 9 C -0.171 4.171 10 C -0.152 4.152 11 C 0.368 3.632 12 O -0.558 6.558 13 O -0.643 6.643 14 C -0.142 4.142 15 C -0.015 4.015 16 C -0.139 4.139 17 C -0.111 4.111 18 C -0.143 4.143 19 C -0.174 4.174 20 C -0.097 4.097 21 C -0.158 4.158 22 H 0.110 0.890 23 H 0.105 0.895 24 H 0.058 0.942 25 H 0.109 0.891 26 H 0.157 0.843 27 H 0.177 0.823 28 H 0.226 0.774 29 H 0.161 0.839 30 H 0.153 0.847 31 H 0.092 0.908 32 H 0.174 0.826 33 H 0.112 0.888 34 H 0.124 0.876 35 H 0.085 0.915 36 H 0.094 0.906 37 H 0.146 0.854 38 H 0.084 0.916 39 H 0.108 0.892 40 H 0.101 0.899 41 H 0.088 0.912 42 H 0.077 0.923 43 H 0.114 0.886 44 H 0.055 0.945 Dipole moment (debyes) X Y Z Total from point charges 9.457 -10.864 -7.959 16.456 hybrid contribution -2.128 0.480 0.049 2.182 sum 7.329 -10.383 -7.910 14.970 Atomic orbital electron populations 1.90575 1.18796 1.90299 1.62679 1.18311 0.85809 0.86809 0.74913 1.90614 1.74663 1.36767 1.63408 1.22848 0.97529 1.00060 0.94745 1.20204 0.87830 0.73519 0.84680 1.90427 1.16140 1.51800 1.85990 1.48174 1.07898 1.72062 1.06500 1.22301 0.79504 0.99768 1.01726 1.22105 1.02090 0.98628 0.94274 1.22490 0.95197 1.03903 0.93623 1.32765 0.28883 0.99997 1.01590 1.93378 1.30276 1.65765 1.66346 1.93391 1.29472 1.66057 1.75417 1.22085 0.88178 1.01206 1.02693 1.21857 0.95371 1.00721 0.83574 1.22794 0.98479 0.93786 0.98855 1.23714 0.98022 0.95638 0.93758 1.22570 0.93112 0.96511 1.02130 1.23073 0.97646 0.92881 1.03761 1.23139 0.96112 0.97631 0.92816 1.23582 0.96889 0.97154 0.98154 0.88951 0.89505 0.94157 0.89131 0.84323 0.82305 0.77418 0.83891 0.84651 0.90826 0.82559 0.88776 0.87587 0.91534 0.90625 0.85445 0.91632 0.89248 0.89927 0.91205 0.92282 0.88638 0.94495 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.71 -47.26 15.21 19.03 0.29 -46.97 16 2 C 0.50 31.72 5.59 71.24 0.40 32.12 16 3 O -0.74 -52.91 17.84 19.05 0.34 -52.57 16 4 C -0.15 -7.09 0.28 -52.12 -0.01 -7.10 16 5 C 0.55 24.18 5.53 87.66 0.49 24.67 16 6 O -0.56 -26.20 13.01 -3.03 -0.04 -26.24 16 7 N -0.61 -21.05 2.90 -818.16 -2.37 -23.42 16 8 C 0.09 3.09 4.54 86.51 0.39 3.48 16 9 C -0.13 -4.16 5.23 30.82 0.16 -4.00 16 10 C -0.13 -2.22 1.86 -10.77 -0.02 -2.24 16 11 C 0.41 5.25 9.01 71.98 0.65 5.90 16 12 O -0.73 -25.91 14.55 -127.47 -1.85 -27.77 16 13 O -0.81 -31.76 17.78 -127.47 -2.27 -34.03 16 14 C -0.10 -1.34 5.36 30.65 0.16 -1.17 16 15 C 0.11 2.28 6.43 86.35 0.55 2.84 16 16 C -0.10 -4.08 3.58 32.15 0.12 -3.97 16 17 C -0.09 -3.03 5.22 -7.28 -0.04 -3.07 16 18 C -0.11 -3.01 6.20 32.13 0.20 -2.81 16 19 C -0.14 -4.88 5.81 32.15 0.19 -4.69 16 20 C -0.08 -3.51 3.98 -7.38 -0.03 -3.54 16 21 C -0.12 -4.64 6.34 33.49 0.21 -4.42 16 22 H 0.09 2.62 8.08 -2.39 -0.02 2.60 16 23 H 0.09 3.85 2.79 -2.39 -0.01 3.85 16 24 H 0.04 1.52 8.14 -2.38 -0.02 1.50 16 25 H 0.09 3.27 5.85 -2.39 -0.01 3.25 16 26 H 0.14 2.04 8.03 -2.39 -0.02 2.02 16 27 H 0.16 1.53 8.14 -2.39 -0.02 1.51 16 28 H 0.21 -0.09 8.14 -2.39 -0.02 -0.11 16 29 H 0.33 11.15 8.90 -74.06 -0.66 10.49 16 30 H 0.32 11.79 8.90 -74.05 -0.66 11.13 16 31 H 0.07 1.23 8.14 -2.39 -0.02 1.22 16 32 H 0.16 0.10 8.14 -2.38 -0.02 0.08 16 33 H 0.09 2.29 7.01 -2.38 -0.02 2.28 16 34 H 0.11 1.58 8.14 -2.39 -0.02 1.56 16 35 H 0.07 3.07 5.98 -2.39 -0.01 3.06 16 36 H 0.08 2.64 5.93 -2.39 -0.01 2.63 16 37 H 0.13 3.33 8.14 -2.39 -0.02 3.31 16 38 H 0.06 1.75 7.84 -2.38 -0.02 1.73 16 39 H 0.09 2.01 8.14 -2.39 -0.02 1.99 16 40 H 0.08 3.27 4.57 -6.46 -0.03 3.24 16 41 H 0.07 2.22 8.14 -2.38 -0.02 2.20 16 42 H 0.06 3.03 8.14 -2.39 -0.02 3.01 16 43 H 0.10 3.00 8.14 -2.39 -0.02 2.98 16 44 H 0.04 1.66 7.96 -2.39 -0.02 1.64 16 Total: -1.00 -107.67 327.66 -4.19 -111.86 By element: Atomic # 1 Polarization: 68.87 SS G_CDS: -1.70 Total: 67.16 kcal Atomic # 6 Polarization: 28.55 SS G_CDS: 3.42 Total: 31.97 kcal Atomic # 7 Polarization: -21.05 SS G_CDS: -2.37 Total: -23.42 kcal Atomic # 8 Polarization: -184.04 SS G_CDS: -3.53 Total: -187.57 kcal Total: -107.67 -4.19 -111.86 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. REAL300009850768.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 5.220 kcal (2) G-P(sol) polarization free energy of solvation -107.671 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -102.451 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.191 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -111.862 kcal (6) G-S(sol) free energy of system = (1) + (5) -106.643 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.72 seconds