Wall clock time and date at job start Fri Jan 17 2020 01:02:41 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= 0 * 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 1.21915 * 1 3 3 O 1.21923 * 120.00182 * 2 1 4 4 C 1.50703 * 119.99946 * 180.02562 * 2 1 3 5 5 H 1.09004 * 109.47692 * 276.15712 * 4 2 1 6 6 C 1.53182 * 109.47333 * 156.15095 * 4 2 1 7 7 C 1.53150 * 108.88590 * 183.44082 * 6 4 2 8 8 C 1.52837 * 117.68181 * 268.50277 * 7 6 4 9 9 C 1.52905 * 117.74427 * 199.64323 * 7 6 4 10 10 C 1.53152 * 115.00457 * 53.93071 * 7 6 4 11 11 C 1.53180 * 108.88714 * 306.06251 * 10 7 6 12 12 C 1.52932 * 109.47443 * 36.16749 * 4 2 1 13 13 H 1.08994 * 109.41859 * 303.08077 * 12 4 2 14 14 N 1.46902 * 109.41326 * 62.87239 * 12 4 2 15 15 H 1.00904 * 109.46999 * 306.21252 * 14 12 4 16 16 H 1.00895 * 109.47452 * 66.21563 * 14 12 4 17 17 C 1.46899 * 109.46974 * 186.21654 * 14 12 4 18 18 C 1.50702 * 109.47124 * 179.97438 * 17 14 12 19 19 C 1.38373 * 119.87870 * 269.72835 * 18 17 14 20 20 C 1.37972 * 120.12200 * 179.76505 * 19 18 17 21 21 C 1.39392 * 119.87903 * 0.48185 * 20 19 18 22 Xx 1.56995 * 120.12665 * 179.79183 * 21 20 19 23 22 O 1.41994 * 120.00419 * 179.97438 * 22 21 20 24 23 O 1.42001 * 119.99492 * 359.97438 * 22 21 20 25 24 C 1.39401 * 119.75425 * 359.77116 * 21 20 19 26 25 C 1.37973 * 119.87248 * 359.97438 * 25 21 20 27 26 H 1.09003 * 109.56690 * 63.62338 * 6 4 2 28 27 H 1.09002 * 109.56619 * 303.26460 * 6 4 2 29 28 H 1.09001 * 117.50653 * 144.77615 * 8 7 6 30 29 H 1.08998 * 117.50281 * 359.75734 * 8 7 6 31 30 H 1.08993 * 117.49434 * 0.15122 * 9 7 6 32 31 H 1.08998 * 117.54194 * 215.07752 * 9 7 6 33 32 H 1.09009 * 109.56592 * 65.88120 * 10 7 6 34 33 H 1.09004 * 109.56945 * 186.23811 * 10 7 6 35 34 H 1.08994 * 109.47461 * 176.56440 * 11 10 7 36 35 H 1.09000 * 109.47073 * 296.57346 * 11 10 7 37 36 H 1.08996 * 109.47411 * 299.99892 * 17 14 12 38 37 H 1.09000 * 109.47192 * 59.99845 * 17 14 12 39 38 H 1.07997 * 119.93575 * 0.02562 * 19 18 17 40 39 H 1.07999 * 120.06543 * 180.23711 * 20 19 18 41 40 H 0.96698 * 114.00427 * 180.02562 * 23 22 21 42 41 H 0.96710 * 113.99968 * 180.02562 * 24 22 21 43 42 H 1.07990 * 120.05974 * 179.97438 * 25 21 20 44 43 H 1.08009 * 119.93251 * 180.02562 * 26 25 21 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 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 1 2.0589 -1.6755 1.0210 6 6 3.3719 -1.0867 -0.5844 7 6 4.0942 -2.4351 -0.6586 8 6 4.9472 -2.8505 0.5396 9 6 5.6194 -2.4207 -0.7663 10 6 3.3363 -3.5351 -1.4077 11 6 1.9382 -3.6774 -0.7981 12 6 1.2195 -2.3283 -0.8519 13 1 0.2056 -2.4425 -0.4687 14 7 1.1642 -1.8598 -2.2431 15 1 0.7775 -0.9282 -2.2692 16 1 2.0954 -1.8484 -2.6315 17 6 0.3162 -2.7642 -3.0310 18 6 0.2589 -2.2833 -4.4581 19 6 -0.7304 -1.3979 -4.8480 20 6 -0.7846 -0.9506 -6.1520 21 6 0.1535 -1.4000 -7.0799 22 8 1.0517 -1.3577 -9.5093 23 8 -0.9167 0.0141 -8.9680 24 6 1.1449 -2.2960 -6.6828 25 6 1.1928 -2.7327 -5.3749 26 1 3.9330 -0.4068 0.0568 27 1 3.2878 -0.6620 -1.5848 28 1 4.9746 -3.9098 0.7951 29 1 4.9996 -2.1621 1.3831 30 1 6.1135 -1.4494 -0.7821 31 1 6.0894 -3.1973 -1.3697 32 1 3.2498 -3.2668 -2.4607 33 1 3.8738 -4.4786 -1.3125 34 1 1.3688 -4.4153 -1.3631 35 1 2.0253 -4.0017 0.2389 36 1 0.7339 -3.7706 -3.0029 37 1 -0.6898 -2.7766 -2.6115 38 1 -1.4589 -1.0532 -4.1291 39 1 -1.5549 -0.2566 -6.4544 40 1 0.9347 -0.9938 -10.3976 41 1 -0.8724 0.2646 -9.9010 42 1 1.8740 -2.6477 -7.3977 43 1 1.9607 -3.4266 -5.0661 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018538968.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:02:41 Heat of formation + Delta-G solvation = 75.545676 kcal Electronic energy + Delta-G solvation = -26192.553699 eV Core-core repulsion = 22361.748535 eV Total energy + Delta-G solvation = -3830.805164 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 292.173 amu Computer time = 0.96 seconds Orbital eigenvalues (eV) -42.94963 -41.02235 -39.29222 -38.84831 -35.06806 -34.88101 -33.23792 -32.96539 -32.61921 -32.48254 -32.17328 -28.50479 -27.12828 -24.86642 -24.45448 -23.35467 -22.86680 -22.55507 -20.15674 -19.96850 -19.53440 -18.65411 -17.06776 -17.02444 -16.80907 -16.55753 -16.48879 -16.25790 -15.81864 -15.72204 -15.48523 -15.33522 -15.17593 -15.01189 -14.66647 -14.48464 -14.20591 -13.98471 -13.66717 -13.24721 -12.86330 -12.82228 -12.64288 -12.40742 -12.22991 -12.08627 -11.65288 -11.41038 -11.30412 -10.93321 -10.89435 -10.80325 -10.53905 -10.38780 -10.30632 -10.29361 -9.55426 -6.68644 -2.91923 -0.96853 -0.44195 1.04442 1.86106 2.53776 2.70687 2.72072 2.85470 3.03557 3.06397 3.15145 3.28641 3.35112 3.49502 3.58951 3.66787 3.83573 3.85404 3.95286 4.01591 4.15795 4.18104 4.21423 4.23213 4.27630 4.37391 4.45934 4.51400 4.53495 4.59637 4.77063 4.79047 4.84211 4.86244 4.89595 5.00157 5.03231 5.05283 5.10848 5.25467 5.30134 5.36701 5.48935 6.28110 6.46333 8.02409 8.24640 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.719 6.719 2 C 0.460 3.540 3 O -0.733 6.733 4 C -0.156 4.156 5 H 0.097 0.903 6 C -0.068 4.068 7 C -0.122 4.122 8 C -0.188 4.188 9 C -0.176 4.176 10 C -0.095 4.095 11 C -0.130 4.130 12 C 0.075 3.925 13 H 0.151 0.849 14 N -0.508 5.508 15 H 0.427 0.573 16 H 0.429 0.571 17 C 0.043 3.957 18 C -0.112 4.112 19 C -0.027 4.027 20 C -0.122 4.122 21 C 0.330 3.670 22 O -0.740 6.740 23 O -0.753 6.753 24 C -0.112 4.112 25 C -0.011 4.011 26 H 0.034 0.966 27 H 0.073 0.927 28 H 0.112 0.888 29 H 0.065 0.935 30 H 0.073 0.927 31 H 0.118 0.882 32 H 0.108 0.892 33 H 0.102 0.898 34 H 0.147 0.853 35 H 0.094 0.906 36 H 0.202 0.798 37 H 0.173 0.827 38 H 0.206 0.794 39 H 0.165 0.835 40 H 0.335 0.665 41 H 0.333 0.667 42 H 0.180 0.820 43 H 0.239 0.761 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.096 -20.502 -0.638 20.619 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 -0.637 6.637 2 C 0.299 3.701 3 O -0.651 6.651 4 C -0.177 4.177 5 H 0.115 0.885 6 C -0.106 4.106 7 C -0.122 4.122 8 C -0.225 4.225 9 C -0.213 4.213 10 C -0.132 4.132 11 C -0.167 4.167 12 C -0.028 4.028 13 H 0.168 0.832 14 N -0.002 5.002 15 H 0.260 0.740 16 H 0.265 0.735 17 C -0.077 4.077 18 C -0.112 4.112 19 C -0.045 4.045 20 C -0.140 4.140 21 C 0.325 3.675 22 O -0.572 6.572 23 O -0.585 6.585 24 C -0.129 4.129 25 C -0.028 4.028 26 H 0.053 0.947 27 H 0.091 0.909 28 H 0.131 0.869 29 H 0.083 0.917 30 H 0.091 0.909 31 H 0.136 0.864 32 H 0.126 0.874 33 H 0.121 0.879 34 H 0.165 0.835 35 H 0.113 0.887 36 H 0.219 0.781 37 H 0.190 0.810 38 H 0.223 0.777 39 H 0.183 0.817 40 H 0.170 0.830 41 H 0.168 0.832 42 H 0.197 0.803 43 H 0.256 0.744 Dipole moment (debyes) X Y Z Total from point charges 1.808 -20.902 0.965 21.002 hybrid contribution 0.307 2.533 -2.360 3.476 sum 2.114 -18.369 -1.395 18.543 Atomic orbital electron populations 1.90702 1.18854 1.91234 1.62959 1.19314 0.86243 0.88381 0.76181 1.90771 1.74531 1.37704 1.62065 1.22353 0.96148 0.97086 1.02100 0.88535 1.20949 0.93829 0.95095 1.00738 1.21689 0.92030 0.96251 1.02257 1.23061 1.05196 1.02272 0.91929 1.23068 0.94479 1.02913 1.00830 1.21503 0.94686 0.97563 0.99424 1.22262 0.95512 0.92311 1.06614 1.22883 1.06083 0.95956 0.77869 0.83173 1.44558 1.20147 1.19891 1.15651 0.74019 0.73530 1.22978 1.02681 0.97553 0.84492 1.20360 0.95905 0.97962 0.97004 1.21819 0.99420 0.93838 0.89414 1.21994 0.99887 1.02690 0.89381 1.29135 1.01117 0.97239 0.40058 1.93360 1.61407 1.72430 1.29958 1.93390 1.62744 1.75194 1.27146 1.22190 0.97942 0.94798 0.97953 1.21997 0.99181 0.97502 0.84143 0.94689 0.90863 0.86934 0.91666 0.90873 0.86402 0.87374 0.87936 0.83484 0.88715 0.78124 0.80976 0.77679 0.81732 0.82974 0.83209 0.80276 0.74447 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 -0.72 -15.95 16.90 19.07 0.32 -15.63 16 2 C 0.46 8.08 6.49 71.24 0.46 8.54 16 3 O -0.73 -23.01 17.05 19.05 0.32 -22.69 16 4 C -0.16 0.41 2.48 -11.50 -0.03 0.38 16 5 H 0.10 0.07 8.14 -2.39 -0.02 0.05 16 6 C -0.07 0.30 3.97 30.71 0.12 0.42 16 7 C -0.12 1.64 1.98 -52.17 -0.10 1.54 16 8 C -0.19 1.43 9.92 30.55 0.30 1.74 16 9 C -0.18 1.64 10.00 30.57 0.31 1.95 16 10 C -0.09 2.56 5.24 30.71 0.16 2.72 16 11 C -0.13 3.78 5.17 30.64 0.16 3.94 16 12 C 0.08 -1.63 1.96 44.88 0.09 -1.54 16 13 H 0.15 -3.17 7.67 -2.39 -0.02 -3.19 16 14 N -0.51 15.39 1.36 -495.78 -0.68 14.71 16 15 H 0.43 -9.96 7.32 -89.69 -0.66 -10.62 16 16 H 0.43 -14.77 4.98 -89.70 -0.45 -15.22 16 17 C 0.04 -1.71 5.23 85.56 0.45 -1.26 16 18 C -0.11 3.70 5.36 -19.80 -0.11 3.59 16 19 C -0.03 0.69 9.68 22.24 0.22 0.90 16 20 C -0.12 1.55 9.75 22.48 0.22 1.77 16 21 C 0.33 -1.95 9.80 22.83 0.22 -1.73 16 22 O -0.74 -12.70 17.25 -127.47 -2.20 -14.90 16 23 O -0.75 -14.68 17.25 -127.47 -2.20 -16.87 16 24 C -0.11 1.95 9.75 22.49 0.22 2.17 16 25 C -0.01 0.36 9.68 22.24 0.22 0.57 16 26 H 0.03 0.26 7.95 -2.39 -0.02 0.25 16 27 H 0.07 -0.60 6.96 -2.39 -0.02 -0.62 16 28 H 0.11 -1.25 8.14 -2.39 -0.02 -1.27 16 29 H 0.06 -0.08 8.14 -2.39 -0.02 -0.10 16 30 H 0.07 -0.31 8.14 -2.39 -0.02 -0.33 16 31 H 0.12 -1.59 8.14 -2.39 -0.02 -1.61 16 32 H 0.11 -3.92 6.66 -2.38 -0.02 -3.94 16 33 H 0.10 -2.79 8.09 -2.38 -0.02 -2.81 16 34 H 0.15 -5.87 6.56 -2.39 -0.02 -5.88 16 35 H 0.09 -2.26 8.14 -2.39 -0.02 -2.28 16 36 H 0.20 -9.92 6.31 -2.39 -0.02 -9.93 16 37 H 0.17 -7.18 8.04 -2.39 -0.02 -7.20 16 38 H 0.21 -6.10 8.06 -2.91 -0.02 -6.12 16 39 H 0.17 -1.25 7.77 -2.91 -0.02 -1.27 16 40 H 0.34 4.98 8.90 -74.06 -0.66 4.32 16 41 H 0.33 5.55 8.90 -74.05 -0.66 4.89 16 42 H 0.18 -2.68 7.77 -2.92 -0.02 -2.71 16 43 H 0.24 -10.36 8.06 -2.91 -0.02 -10.39 16 Total: 0.00 -101.36 345.13 -4.29 -105.65 By element: Atomic # 1 Polarization: -73.21 SS G_CDS: -2.77 Total: -75.98 kcal Atomic # 6 Polarization: 22.80 SS G_CDS: 2.90 Total: 25.70 kcal Atomic # 7 Polarization: 15.39 SS G_CDS: -0.68 Total: 14.71 kcal Atomic # 8 Polarization: -66.34 SS G_CDS: -3.75 Total: -70.09 kcal Total: -101.36 -4.29 -105.65 kcal The number of atoms in the molecule is 43 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. REAL300018538968.mol2 44 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 181.199 kcal (2) G-P(sol) polarization free energy of solvation -101.360 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 79.839 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.293 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -105.653 kcal (6) G-S(sol) free energy of system = (1) + (5) 75.546 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.96 seconds