Wall clock time and date at job start Mon Jan 13 2020 22:44:19 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 1.21921 * 1 3 3 O 1.21921 * 120.00547 * 2 1 4 4 C 1.50706 * 119.99395 * 180.02562 * 2 1 3 5 5 C 1.50702 * 109.46716 * 304.48175 * 4 2 1 6 6 O 1.21289 * 119.99616 * 123.92646 * 5 4 2 7 7 N 1.34771 * 120.00685 * 303.92216 * 5 4 2 8 8 C 1.47531 * 125.66062 * 185.05619 * 7 5 4 9 9 C 1.55354 * 104.88803 * 156.01969 * 8 7 5 10 10 C 1.53951 * 101.33377 * 36.02316 * 9 8 7 11 11 C 1.52505 * 115.78743 * 94.93982 * 10 9 8 12 12 C 1.54021 * 86.68169 * 93.33560 * 11 10 9 13 13 C 1.52995 * 113.64124 * 139.08837 * 12 11 10 14 Xx 1.57004 * 109.46855 * 87.21536 * 13 12 11 15 14 O 1.41997 * 120.00203 * 359.97438 * 14 13 12 16 15 O 1.42001 * 119.99756 * 179.97438 * 14 13 12 17 16 C 1.52506 * 115.80051 * 196.45108 * 10 9 8 18 17 C 1.47345 * 125.65413 * 5.36657 * 7 5 4 19 18 C 1.52993 * 109.47479 * 64.48642 * 4 2 1 20 19 C 1.53007 * 109.47148 * 179.97438 * 19 4 2 21 20 C 1.52995 * 109.46899 * 300.00085 * 20 19 4 22 21 C 1.52999 * 109.47561 * 60.00126 * 21 20 19 23 22 C 1.53004 * 109.46730 * 184.48980 * 4 2 1 24 23 H 1.08999 * 110.33362 * 274.98766 * 8 7 5 25 24 H 1.09001 * 110.33668 * 37.23396 * 8 7 5 26 25 H 1.09004 * 111.22311 * 277.96034 * 9 8 7 27 26 H 1.08997 * 110.96888 * 153.98124 * 9 8 7 28 27 H 1.09002 * 113.68071 * 207.78637 * 11 10 9 29 28 H 1.08999 * 113.67799 * 338.89534 * 11 10 9 30 29 H 1.08997 * 113.57798 * 269.85937 * 12 11 10 31 30 H 1.08999 * 109.47149 * 207.21057 * 13 12 11 32 31 H 1.08998 * 109.47741 * 327.21675 * 13 12 11 33 32 H 0.96695 * 114.00428 * 179.97438 * 15 14 13 34 33 H 0.96708 * 113.99630 * 179.97438 * 16 14 13 35 34 H 1.08994 * 113.67516 * 21.11639 * 17 10 9 36 35 H 1.08995 * 113.67919 * 152.23110 * 17 10 9 37 36 H 1.09001 * 109.97786 * 301.28282 * 18 7 5 38 37 H 1.08996 * 109.97374 * 62.56963 * 18 7 5 39 38 H 1.08997 * 109.47220 * 59.99831 * 19 4 2 40 39 H 1.09003 * 109.47359 * 299.99960 * 19 4 2 41 40 H 1.08993 * 109.46979 * 180.02562 * 20 19 4 42 41 H 1.09003 * 109.46779 * 59.99729 * 20 19 4 43 42 H 1.09002 * 109.46960 * 180.02562 * 21 20 19 44 43 H 1.08997 * 109.47019 * 299.99842 * 21 20 19 45 44 H 1.09002 * 109.47147 * 59.99092 * 22 21 20 46 45 H 1.08994 * 109.47453 * 180.02562 * 22 21 20 47 46 H 1.08997 * 109.46855 * 299.99487 * 23 4 2 48 47 H 1.08993 * 109.47398 * 59.99841 * 23 4 2 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 -0.0006 5 6 1.5270 -2.1429 1.1703 6 8 1.0976 -3.2622 0.9865 7 7 1.6057 -1.6483 2.4215 8 6 1.3056 -2.3912 3.6604 9 6 2.1057 -1.6556 4.7705 10 6 1.9898 -0.1919 4.3076 11 6 0.8572 0.6144 4.9343 12 6 1.8851 1.0723 5.9859 13 6 1.7672 2.5523 6.3553 14 8 0.0598 1.5817 8.0446 15 8 0.4385 4.0119 8.0331 16 6 2.9772 0.7840 4.9387 17 6 1.9994 -0.2741 2.7787 18 6 1.6895 -2.0570 -1.3027 19 6 2.4549 -3.3818 -1.3035 20 6 3.9552 -3.1040 -1.1908 21 6 4.2384 -2.3523 0.1114 22 6 3.4731 -1.0280 0.1125 23 1 0.2373 -2.3561 3.8737 24 1 1.6417 -3.4244 3.5733 25 1 3.1464 -1.9794 4.7872 26 1 1.6390 -1.7957 5.7455 27 1 0.4910 1.4214 4.2995 28 1 0.0564 -0.0010 5.3440 29 1 1.9354 0.4214 6.8587 30 1 2.7378 2.9230 6.6847 31 1 1.4382 3.1192 5.4844 32 1 -0.5646 1.7846 8.7544 33 1 -0.2177 4.0151 8.7435 34 1 3.8639 0.3035 5.3521 35 1 3.2130 1.6391 4.3054 36 1 2.9998 -0.0632 2.4007 37 1 1.2861 0.4375 2.3630 38 1 2.0118 -1.4511 -2.1495 39 1 0.6206 -2.2545 -1.3832 40 1 2.2536 -3.9172 -2.2313 41 1 2.1330 -3.9879 -0.4566 42 1 4.5006 -4.0478 -1.1918 43 1 4.2771 -2.4980 -2.0376 44 1 3.9164 -2.9583 0.9582 45 1 5.3072 -2.1540 0.1914 46 1 3.7953 -0.4221 -0.7343 47 1 3.6747 -0.4924 1.0401 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300009850849.mol2 48 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 22:44:19 Heat of formation + Delta-G solvation = -111.222780 kcal Electronic energy + Delta-G solvation = -30631.972831 eV Core-core repulsion = 26433.419370 eV Total energy + Delta-G solvation = -4198.553462 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 311.196 amu Computer time = 1.13 seconds Orbital eigenvalues (eV) -42.39135 -41.24482 -39.22612 -38.00238 -36.99036 -34.94137 -32.90696 -32.73657 -32.18848 -31.76861 -31.37777 -30.30169 -27.71484 -27.06391 -25.37734 -23.85274 -23.52895 -22.16825 -21.62092 -20.70596 -19.82635 -19.43514 -17.59828 -17.44631 -16.95680 -16.64231 -16.46809 -15.79422 -15.63144 -15.47413 -15.38944 -15.20320 -15.10810 -15.07556 -14.72605 -14.58329 -14.25792 -14.07439 -13.74553 -13.67205 -13.39620 -13.14959 -13.04865 -12.95676 -12.85054 -12.77016 -12.33753 -11.99234 -11.72960 -11.65812 -11.62108 -11.51011 -11.36719 -10.97713 -10.94658 -10.81241 -10.49852 -10.32684 -10.24451 -9.90707 -9.66834 -9.43952 -6.31424 -1.90834 1.58492 2.02239 2.76262 2.88570 3.00748 3.11012 3.29096 3.42494 3.55544 3.61394 3.75999 3.78166 3.84530 3.88692 4.03225 4.13039 4.26046 4.29271 4.34186 4.36554 4.41281 4.52782 4.54543 4.57275 4.58017 4.65603 4.72415 4.76497 4.81178 4.84408 4.88101 4.93243 4.97430 5.03147 5.11739 5.13923 5.22261 5.23536 5.28136 5.31633 5.32926 5.50289 5.57998 6.42941 6.62442 6.81885 7.14045 7.95068 8.32237 Molecular weight = 311.20amu Principal moments of inertia in cm(-1) A = 0.020956 B = 0.004146 C = 0.003960 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1335.785389 B = 6752.040354 C = 7068.460385 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.738 6.738 2 C 0.501 3.499 3 O -0.705 6.705 4 C -0.141 4.141 5 C 0.561 3.439 6 O -0.575 6.575 7 N -0.619 5.619 8 C 0.096 3.904 9 C -0.089 4.089 10 C -0.095 4.095 11 C -0.135 4.135 12 C -0.150 4.150 13 C 0.400 3.600 14 O -0.743 6.743 15 O -0.805 6.805 16 C -0.057 4.057 17 C 0.113 3.887 18 C -0.081 4.081 19 C -0.125 4.125 20 C -0.112 4.112 21 C -0.113 4.113 22 C -0.081 4.081 23 H 0.046 0.954 24 H 0.078 0.922 25 H 0.113 0.887 26 H 0.109 0.891 27 H 0.084 0.916 28 H 0.067 0.933 29 H 0.150 0.850 30 H 0.199 0.801 31 H 0.163 0.837 32 H 0.325 0.675 33 H 0.321 0.679 34 H 0.144 0.856 35 H 0.123 0.877 36 H 0.087 0.913 37 H 0.033 0.967 38 H 0.056 0.944 39 H 0.027 0.973 40 H 0.070 0.930 41 H 0.074 0.926 42 H 0.085 0.915 43 H 0.067 0.933 44 H 0.048 0.952 45 H 0.095 0.905 46 H 0.061 0.939 47 H 0.071 0.929 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.456 -4.289 9.540 18.663 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 -0.657 6.657 2 C 0.339 3.661 3 O -0.621 6.621 4 C -0.146 4.146 5 C 0.351 3.649 6 O -0.456 6.456 7 N -0.352 5.352 8 C -0.026 4.026 9 C -0.127 4.127 10 C -0.095 4.095 11 C -0.172 4.172 12 C -0.168 4.168 13 C 0.362 3.638 14 O -0.575 6.575 15 O -0.636 6.636 16 C -0.094 4.094 17 C -0.009 4.009 18 C -0.119 4.119 19 C -0.163 4.163 20 C -0.150 4.150 21 C -0.150 4.150 22 C -0.119 4.119 23 H 0.065 0.935 24 H 0.097 0.903 25 H 0.131 0.869 26 H 0.127 0.873 27 H 0.102 0.898 28 H 0.086 0.914 29 H 0.168 0.832 30 H 0.216 0.784 31 H 0.181 0.819 32 H 0.159 0.841 33 H 0.155 0.845 34 H 0.162 0.838 35 H 0.141 0.859 36 H 0.105 0.895 37 H 0.051 0.949 38 H 0.074 0.926 39 H 0.046 0.954 40 H 0.088 0.912 41 H 0.092 0.908 42 H 0.103 0.897 43 H 0.085 0.915 44 H 0.066 0.934 45 H 0.113 0.887 46 H 0.079 0.921 47 H 0.089 0.911 Dipole moment (debyes) X Y Z Total from point charges 16.076 -4.716 8.188 18.647 hybrid contribution -2.605 0.296 0.671 2.706 sum 13.471 -4.420 8.859 16.718 Atomic orbital electron populations 1.90645 1.20468 1.91117 1.63426 1.18371 0.85527 0.87126 0.75094 1.90567 1.73846 1.35168 1.62560 1.21859 0.99912 0.98344 0.94513 1.19969 0.75925 0.85779 0.83223 1.90463 1.48248 1.21981 1.84897 1.48492 1.67470 1.13887 1.05366 1.22490 0.99472 0.97131 0.83524 1.22579 1.02381 0.90409 0.97302 1.22012 0.98985 0.97018 0.91513 1.23157 0.97083 1.00411 0.96559 1.24015 0.98784 0.94850 0.99140 1.32994 0.70877 0.98559 0.61364 1.93425 1.65279 1.40831 1.57916 1.93396 1.63224 1.49293 1.57703 1.23079 0.95250 0.99107 0.91938 1.22107 1.00620 0.82449 0.95715 1.21108 0.99045 0.97287 0.94465 1.21775 0.96017 0.95558 1.02902 1.21531 0.94705 1.00951 0.97765 1.21585 1.00723 0.94765 0.97952 1.21337 0.89780 0.98032 1.02751 0.93523 0.90346 0.86861 0.87315 0.89791 0.91402 0.83223 0.78356 0.81932 0.84148 0.84537 0.83786 0.85926 0.89515 0.94883 0.92568 0.95447 0.91176 0.90790 0.89664 0.91461 0.93362 0.88660 0.92055 0.91055 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.74 -52.55 17.73 19.05 0.34 -52.21 16 2 C 0.50 30.78 4.27 71.24 0.30 31.08 16 3 O -0.70 -44.59 16.43 19.05 0.31 -44.27 16 4 C -0.14 -6.84 0.43 -53.67 -0.02 -6.86 16 5 C 0.56 26.27 4.96 87.66 0.43 26.70 16 6 O -0.57 -28.75 13.83 -3.06 -0.04 -28.79 16 7 N -0.62 -23.88 3.33 -812.17 -2.70 -26.58 16 8 C 0.10 2.81 6.91 86.99 0.60 3.41 16 9 C -0.09 -1.52 6.27 31.72 0.20 -1.32 16 10 C -0.09 -1.82 0.93 -52.17 -0.05 -1.86 16 11 C -0.13 -2.79 6.87 30.78 0.21 -2.58 16 12 C -0.15 -1.54 3.18 -10.12 -0.03 -1.58 16 13 C 0.40 3.78 9.53 71.98 0.69 4.47 16 14 O -0.74 -25.08 16.53 -127.47 -2.11 -27.19 16 15 O -0.80 -29.89 17.78 -127.47 -2.27 -32.15 16 16 C -0.06 -0.38 6.96 30.78 0.21 -0.17 16 17 C 0.11 3.78 4.88 86.25 0.42 4.20 16 18 C -0.08 -3.77 4.34 30.59 0.13 -3.64 16 19 C -0.13 -4.59 5.63 30.60 0.17 -4.42 16 20 C -0.11 -3.23 5.92 30.59 0.18 -3.05 16 21 C -0.11 -3.33 5.70 30.58 0.17 -3.16 16 22 C -0.08 -3.14 3.91 30.58 0.12 -3.02 16 23 H 0.05 1.51 8.14 -2.39 -0.02 1.49 16 24 H 0.08 2.24 8.09 -2.39 -0.02 2.22 16 25 H 0.11 1.32 8.14 -2.39 -0.02 1.30 16 26 H 0.11 1.45 8.06 -2.39 -0.02 1.43 16 27 H 0.08 1.99 7.77 -2.39 -0.02 1.97 16 28 H 0.07 1.71 8.12 -2.39 -0.02 1.69 16 29 H 0.15 1.65 7.73 -2.39 -0.02 1.63 16 30 H 0.20 -0.41 8.14 -2.39 -0.02 -0.43 16 31 H 0.16 0.91 7.85 -2.39 -0.02 0.89 16 32 H 0.32 10.50 8.90 -74.06 -0.66 9.84 16 33 H 0.32 11.18 8.90 -74.05 -0.66 10.52 16 34 H 0.14 -0.02 8.12 -2.39 -0.02 -0.04 16 35 H 0.12 0.51 8.10 -2.39 -0.02 0.49 16 36 H 0.09 2.72 5.34 -2.39 -0.01 2.71 16 37 H 0.03 1.48 6.20 -2.39 -0.01 1.46 16 38 H 0.06 2.54 8.14 -2.39 -0.02 2.52 16 39 H 0.03 1.43 8.13 -2.39 -0.02 1.41 16 40 H 0.07 2.25 8.14 -2.39 -0.02 2.24 16 41 H 0.07 3.02 5.37 -2.39 -0.01 3.01 16 42 H 0.08 1.97 8.14 -2.39 -0.02 1.95 16 43 H 0.07 1.82 8.14 -2.39 -0.02 1.80 16 44 H 0.05 1.50 7.22 -2.39 -0.02 1.48 16 45 H 0.09 2.13 8.14 -2.39 -0.02 2.11 16 46 H 0.06 2.47 8.05 -2.39 -0.02 2.45 16 47 H 0.07 2.60 5.02 -2.39 -0.01 2.59 16 Total: -1.00 -109.80 358.43 -4.46 -114.26 By element: Atomic # 1 Polarization: 60.48 SS G_CDS: -1.74 Total: 58.75 kcal Atomic # 6 Polarization: 34.46 SS G_CDS: 3.75 Total: 38.20 kcal Atomic # 7 Polarization: -23.88 SS G_CDS: -2.70 Total: -26.58 kcal Atomic # 8 Polarization: -180.86 SS G_CDS: -3.77 Total: -184.62 kcal Total: -109.80 -4.46 -114.26 kcal The number of atoms in the molecule is 47 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. REAL300009850849.mol2 48 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 3.036 kcal (2) G-P(sol) polarization free energy of solvation -109.800 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -106.764 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.459 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -114.259 kcal (6) G-S(sol) free energy of system = (1) + (5) -111.223 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.13 seconds