Wall clock time and date at job start Mon Jan 13 2020 21:14:02 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 1.21532 * 1 3 3 N 1.34777 * 120.00238 * 2 1 4 4 C 1.39833 * 119.99565 * 354.71472 * 3 2 1 5 5 C 1.38930 * 120.03455 * 146.76277 * 4 3 2 6 6 C 1.38179 * 120.06107 * 179.97438 * 5 4 3 7 7 C 1.38138 * 120.14071 * 0.02562 * 6 5 4 8 8 C 1.38925 * 120.07913 * 0.02562 * 7 6 5 9 9 N 1.40139 * 120.03122 * 179.97438 * 8 7 6 10 10 N 1.40023 * 126.25761 * 180.02562 * 9 8 7 11 11 N 1.23650 * 109.31439 * 180.02562 * 10 9 8 12 12 N 1.40017 * 109.31905 * 359.97438 * 11 10 9 13 13 C 1.35047 * 126.26224 * 359.71022 * 9 8 7 14 14 O 1.21808 * 126.79811 * 0.02562 * 13 9 8 15 15 C 1.38709 * 119.93665 * 359.70791 * 8 7 6 16 16 C 1.48059 * 120.00022 * 180.28106 * 2 1 3 17 17 C 1.39531 * 119.96612 * 179.72036 * 16 2 1 18 18 C 1.37978 * 119.90600 * 179.77916 * 17 16 2 19 19 C 1.39060 * 119.90669 * 0.47341 * 18 17 16 20 Xx 1.57080 * 132.76781 * 179.75347 * 19 18 17 21 20 O 1.41998 * 126.47580 * 0.04342 * 20 19 18 22 21 O 1.42088 * 107.04937 * 180.02562 * 20 19 18 23 22 C 1.42643 * 108.80027 * 359.97438 * 22 20 19 24 23 C 1.39476 * 120.34931 * 359.78290 * 19 18 17 25 24 C 1.37844 * 119.80632 * 359.97438 * 24 19 18 26 25 H 0.97002 * 120.00383 * 174.72086 * 3 2 1 27 26 H 1.08000 * 119.96997 * 0.02562 * 5 4 3 28 27 H 1.08001 * 119.92633 * 179.97438 * 6 5 4 29 28 H 1.07997 * 119.96291 * 179.97438 * 7 6 5 30 29 H 1.08000 * 120.07014 * 180.29877 * 15 8 7 31 30 H 1.07995 * 120.04648 * 0.02562 * 17 16 2 32 31 H 1.08005 * 120.04576 * 180.25050 * 18 17 16 33 32 H 0.96694 * 114.00084 * 180.02562 * 21 20 19 34 33 H 1.09001 * 109.50532 * 240.01939 * 23 22 20 35 34 H 1.09003 * 109.50490 * 119.98298 * 23 22 20 36 35 H 1.08001 * 120.01939 * 179.97438 * 25 24 19 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 1.2153 0.0000 0.0000 3 7 1.8893 1.1672 0.0000 4 6 1.1945 2.3756 -0.1116 5 6 1.6658 3.5109 0.5357 6 6 0.9800 4.7055 0.4254 7 6 -0.1759 4.7746 -0.3278 8 6 -0.6530 3.6426 -0.9766 9 7 -1.8261 3.7138 -1.7400 10 7 -2.4210 2.6600 -2.4443 11 7 -3.4422 3.0699 -3.0083 12 7 -3.6126 4.4308 -2.7261 13 6 -2.5926 4.8100 -1.9262 14 8 -2.4002 5.9215 -1.4668 15 6 0.0359 2.4432 -0.8726 16 6 1.9556 -1.2822 -0.0063 17 6 3.3509 -1.2814 -0.0122 18 6 4.0396 -2.4770 -0.0134 19 6 3.3411 -3.6794 -0.0188 20 8 5.1418 -5.6525 -0.0290 21 8 2.6263 -5.9781 -0.0301 22 6 1.4881 -5.1183 -0.0247 23 6 1.9463 -3.6842 -0.0183 24 6 1.2570 -2.4905 -0.0120 25 1 2.8562 1.1690 0.0773 26 1 2.5694 3.4601 1.1250 27 1 1.3480 5.5866 0.9299 28 1 -0.7099 5.7096 -0.4117 29 1 -0.3304 1.5630 -1.3801 30 1 3.8911 -0.3462 -0.0117 31 1 5.1196 -2.4790 -0.0139 32 1 5.2195 -6.6163 -0.0343 33 1 0.8888 -5.3134 0.8646 34 1 0.8877 -5.3038 -0.9154 35 1 0.1770 -2.4902 -0.0121 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300020044768.mol2 36 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 21:14:02 Heat of formation + Delta-G solvation = 143.806486 kcal Electronic energy + Delta-G solvation = -27444.175469 eV Core-core repulsion = 23065.538425 eV Total energy + Delta-G solvation = -4378.637043 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 325.099 amu Computer time = 3.67 seconds Orbital eigenvalues (eV) -42.73023 -42.12103 -40.71457 -39.44620 -38.19999 -36.48403 -36.15001 -34.49838 -33.24458 -32.77943 -32.56781 -31.55117 -30.78228 -30.01045 -26.85707 -25.66055 -24.80849 -23.76030 -23.38377 -22.66938 -21.91957 -21.10493 -19.78546 -18.85530 -17.50176 -17.27192 -17.24591 -16.75355 -16.61300 -16.50121 -16.25561 -16.21464 -16.01954 -15.77231 -15.51812 -15.17116 -15.01302 -14.58932 -14.49035 -14.40297 -14.14102 -13.94898 -13.87358 -13.37096 -12.90692 -12.74396 -12.68933 -12.19222 -11.68380 -11.55320 -11.36946 -11.12226 -11.09677 -10.91966 -10.50786 -10.23015 -10.08470 -9.63824 -9.34624 -8.93425 -6.97676 -3.09188 -1.12815 -0.48186 0.10232 0.28669 1.17406 1.30427 1.51619 1.66865 2.11726 2.29523 2.74993 2.81890 2.88902 3.07742 3.20956 3.42807 3.72402 3.90350 4.01031 4.16435 4.23314 4.26121 4.30036 4.33591 4.41880 4.43149 4.52399 4.55752 4.65543 4.70852 4.84157 4.84866 5.19124 5.26612 5.27361 5.33154 5.49462 5.64546 5.73646 6.08533 6.23642 6.24479 6.91120 7.33951 7.85405 Molecular weight = 325.10amu Principal moments of inertia in cm(-1) A = 0.020635 B = 0.002805 C = 0.002521 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1356.569629 B = 9980.747149 C =11105.532235 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.538 6.538 2 C 0.557 3.443 3 N -0.638 5.638 4 C 0.166 3.834 5 C -0.137 4.137 6 C -0.064 4.064 7 C -0.184 4.184 8 C 0.161 3.839 9 N -0.453 5.453 10 N -0.084 5.084 11 N -0.057 5.057 12 N -0.545 5.545 13 C 0.541 3.459 14 O -0.632 6.632 15 C -0.155 4.155 16 C -0.104 4.104 17 C -0.010 4.010 18 C -0.098 4.098 19 C 0.289 3.711 20 O -0.652 6.652 21 O -0.514 6.514 22 C 0.076 3.924 23 C -0.077 4.077 24 C -0.027 4.027 25 H 0.437 0.563 26 H 0.188 0.812 27 H 0.169 0.831 28 H 0.119 0.881 29 H 0.124 0.876 30 H 0.226 0.774 31 H 0.212 0.788 32 H 0.352 0.648 33 H 0.087 0.913 34 H 0.084 0.916 35 H 0.179 0.821 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 22.239 -10.233 9.719 26.339 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 -0.415 6.415 2 C 0.345 3.655 3 N -0.286 5.286 4 C 0.071 3.929 5 C -0.158 4.158 6 C -0.083 4.083 7 C -0.206 4.206 8 C 0.065 3.935 9 N -0.276 5.276 10 N -0.081 5.081 11 N -0.055 5.055 12 N -0.435 5.435 13 C 0.235 3.765 14 O -0.514 6.514 15 C -0.178 4.178 16 C -0.107 4.107 17 C -0.027 4.027 18 C -0.115 4.115 19 C 0.279 3.721 20 O -0.484 6.484 21 O -0.459 6.459 22 C -0.005 4.005 23 C -0.078 4.078 24 C -0.045 4.045 25 H 0.280 0.720 26 H 0.205 0.795 27 H 0.186 0.814 28 H 0.137 0.863 29 H 0.142 0.858 30 H 0.242 0.758 31 H 0.229 0.771 32 H 0.189 0.811 33 H 0.105 0.895 34 H 0.101 0.899 35 H 0.197 0.803 Dipole moment (debyes) X Y Z Total from point charges 20.787 -9.705 9.230 24.728 hybrid contribution 0.388 -0.988 0.150 1.072 sum 21.175 -10.693 9.380 25.509 Atomic orbital electron populations 1.90968 1.15291 1.87272 1.47929 1.18380 0.86904 0.84019 0.76229 1.42969 1.11685 1.02294 1.71677 1.17268 0.92737 0.86838 0.96034 1.21287 1.03346 0.90169 1.00976 1.21167 0.91746 0.99662 0.95725 1.21507 1.00164 0.97649 1.01322 1.18037 0.85468 0.96194 0.93770 1.50010 1.23711 1.09401 1.44448 1.79456 1.07254 1.11628 1.09776 1.78905 1.08229 1.06400 1.12015 1.80334 1.27072 1.00668 1.35411 1.20526 0.84648 0.85637 0.85665 1.90629 1.78243 1.20958 1.61574 1.20673 0.98108 0.96010 1.03024 1.20001 0.94757 0.92166 1.03754 1.21848 0.90586 0.96339 0.93975 1.22035 1.06527 0.83572 0.99343 1.30535 0.80420 0.53551 1.07624 1.93400 1.29879 1.25183 1.99987 1.94988 1.21872 1.31692 1.97386 1.20896 0.92255 0.84658 1.02692 1.22573 0.86712 0.97435 1.01042 1.21091 1.02612 0.86617 0.94179 0.71966 0.79453 0.81373 0.86321 0.85814 0.75806 0.77110 0.81121 0.89512 0.89905 0.80344 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 30. 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 -0.54 -15.49 14.03 -3.82 -0.05 -15.54 16 2 C 0.56 9.10 7.51 86.85 0.65 9.75 16 3 N -0.64 -7.51 5.28 -305.97 -1.62 -9.13 16 4 C 0.17 3.76 6.27 38.16 0.24 4.00 16 5 C -0.14 -2.38 9.96 22.42 0.22 -2.16 16 6 C -0.06 -1.57 10.03 22.23 0.22 -1.35 16 7 C -0.18 -7.26 9.40 22.41 0.21 -7.05 16 8 C 0.16 7.23 6.69 38.09 0.25 7.49 16 9 N -0.45 -25.04 3.80 -316.31 -1.20 -26.24 16 10 N -0.08 -4.64 12.85 37.02 0.48 -4.17 16 11 N -0.06 -3.33 13.66 37.02 0.51 -2.82 16 12 N -0.55 -34.48 12.93 -184.05 -2.38 -36.86 16 13 C 0.54 33.77 9.05 178.88 1.62 35.39 16 14 O -0.63 -40.61 15.32 -4.69 -0.07 -40.68 16 15 C -0.15 -5.60 8.27 22.51 0.19 -5.42 16 16 C -0.10 -0.84 5.88 -20.04 -0.12 -0.96 16 17 C -0.01 0.01 9.53 22.52 0.21 0.22 16 18 C -0.10 -0.28 10.08 22.41 0.23 -0.06 16 19 C 0.29 4.00 10.27 22.77 0.23 4.24 16 20 O -0.65 -19.60 18.54 -128.57 -2.38 -21.99 16 21 O -0.51 -15.70 15.05 -128.57 -1.94 -17.63 16 22 C 0.08 1.48 7.74 71.19 0.55 2.03 16 23 C -0.08 -1.04 6.30 -19.71 -0.12 -1.17 16 24 C -0.03 -0.29 9.58 22.50 0.22 -0.08 16 25 H 0.44 -0.27 6.86 -92.71 -0.64 -0.91 16 26 H 0.19 1.00 8.06 -2.91 -0.02 0.98 16 27 H 0.17 2.82 8.06 -2.91 -0.02 2.80 16 28 H 0.12 5.57 5.52 -2.91 -0.02 5.56 16 29 H 0.12 4.97 6.07 -2.91 -0.02 4.96 16 30 H 0.23 -2.52 6.40 -2.91 -0.02 -2.54 16 31 H 0.21 -0.52 8.06 -2.91 -0.02 -0.54 16 32 H 0.35 9.22 9.30 -74.06 -0.69 8.53 16 33 H 0.09 1.44 8.14 -2.39 -0.02 1.42 16 34 H 0.08 1.44 8.14 -2.39 -0.02 1.42 16 35 H 0.18 2.15 7.64 -2.91 -0.02 2.13 16 Total: -1.00 -101.01 320.24 -5.36 -106.37 By element: Atomic # 1 Polarization: 25.31 SS G_CDS: -1.51 Total: 23.80 kcal Atomic # 6 Polarization: 40.09 SS G_CDS: 4.81 Total: 44.89 kcal Atomic # 7 Polarization: -75.01 SS G_CDS: -4.21 Total: -79.22 kcal Atomic # 8 Polarization: -91.40 SS G_CDS: -4.44 Total: -95.85 kcal Total: -101.01 -5.36 -106.37 kcal The number of atoms in the molecule is 35 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. REAL300020044768.mol2 36 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 250.181 kcal (2) G-P(sol) polarization free energy of solvation -101.014 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 149.167 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.361 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -106.375 kcal (6) G-S(sol) free energy of system = (1) + (5) 143.806 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.67 seconds