Wall clock time and date at job start Mon Jan 13 2020 22:11:36 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 1.21930 * 1 3 3 O 1.21920 * 120.00160 * 2 1 4 4 C 1.50695 * 119.99864 * 180.02562 * 2 1 3 5 5 O 1.42898 * 109.47545 * 359.97438 * 4 2 1 6 6 C 1.35907 * 117.00440 * 179.97438 * 5 4 2 7 7 C 1.38809 * 119.98494 * 0.02562 * 6 5 4 8 8 C 1.38285 * 120.24133 * 179.97438 * 7 6 5 9 9 C 1.37972 * 120.20436 * 359.97438 * 8 7 6 10 10 C 1.39605 * 119.96614 * 0.02562 * 9 8 7 11 11 C 1.47853 * 120.11633 * 180.02562 * 10 9 8 12 12 O 1.21549 * 120.00291 * 230.76387 * 11 10 9 13 13 N 1.34782 * 120.00089 * 50.76043 * 11 10 9 14 14 C 1.46929 * 120.62941 * 356.18820 * 13 11 10 15 15 C 1.53189 * 108.77509 * 126.38851 * 14 13 11 16 16 C 1.53036 * 109.31626 * 54.63443 * 15 14 13 17 17 C 1.53050 * 109.53720 * 298.63612 * 16 15 14 18 18 C 1.53002 * 109.49772 * 181.31738 * 17 16 15 19 Xx 1.56993 * 109.46766 * 175.16126 * 18 17 16 20 19 O 1.42005 * 119.99913 * 150.00175 * 19 18 17 21 20 O 1.42001 * 120.00198 * 329.99324 * 19 18 17 22 21 C 1.46923 * 120.63049 * 176.18079 * 13 11 10 23 22 C 1.38503 * 119.98518 * 180.27907 * 6 5 4 24 23 H 1.09006 * 109.46879 * 239.99672 * 4 2 1 25 24 H 1.08997 * 109.47270 * 119.99692 * 4 2 1 26 25 H 1.08003 * 119.87935 * 359.97438 * 7 6 5 27 26 H 1.07993 * 119.90042 * 179.97438 * 8 7 6 28 27 H 1.08004 * 120.01293 * 179.97438 * 9 8 7 29 28 H 1.08998 * 109.58668 * 6.60126 * 14 13 11 30 29 H 1.09001 * 109.70131 * 246.24452 * 14 13 11 31 30 H 1.09000 * 109.50119 * 294.67860 * 15 14 13 32 31 H 1.09006 * 109.49657 * 174.58266 * 15 14 13 33 32 H 1.08997 * 109.46283 * 178.61468 * 16 15 14 34 33 H 1.09004 * 109.45197 * 58.64227 * 16 15 14 35 34 H 1.09000 * 109.51959 * 301.39363 * 17 16 15 36 35 H 1.09002 * 109.46645 * 295.15728 * 18 17 16 37 36 H 1.08999 * 109.46855 * 55.15780 * 18 17 16 38 37 H 0.96696 * 114.00048 * 179.97438 * 20 19 18 39 38 H 0.96704 * 113.99763 * 180.02562 * 21 19 18 40 39 H 1.08999 * 109.58571 * 113.82620 * 22 13 11 41 40 H 1.08996 * 109.58914 * 353.39882 * 22 13 11 42 41 H 1.07999 * 120.10500 * 359.97438 * 23 6 5 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 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 8 1.0442 -2.3913 -0.0005 6 6 1.5636 -3.6472 -0.0015 7 6 2.9398 -3.8287 -0.0020 8 6 3.4740 -5.1042 -0.0026 9 6 2.6424 -6.2051 -0.0020 10 6 1.2570 -6.0324 -0.0014 11 6 0.3627 -7.2098 -0.0002 12 8 -0.5355 -7.2916 -0.8150 13 7 0.5435 -8.1925 0.9044 14 6 1.6744 -8.1488 1.8412 15 6 1.1380 -8.2934 3.2688 16 6 0.2910 -9.5643 3.3650 17 6 -0.9001 -9.4591 2.4097 18 6 -1.7643 -10.7160 2.5305 19 8 -3.6635 -11.6982 1.0682 20 8 -3.5987 -9.2645 1.4177 21 6 -0.3868 -9.3277 0.9724 22 6 0.7196 -4.7453 -0.0073 23 1 2.5995 -1.3632 0.8894 24 1 2.5993 -1.3625 -0.8906 25 1 3.5957 -2.9706 -0.0021 26 1 4.5455 -5.2391 -0.0034 27 1 3.0629 -7.1999 -0.0028 28 1 2.1951 -7.1964 1.7413 29 1 2.3626 -8.9659 1.6249 30 1 0.5240 -7.4274 3.5163 31 1 1.9731 -8.3591 3.9664 32 1 -0.0717 -9.6827 4.3860 33 1 0.8991 -10.4272 3.0933 34 1 -1.4954 -8.5825 2.6650 35 1 -1.1955 -11.5818 2.1915 36 1 -2.0560 -10.8576 3.5712 37 1 -4.4485 -11.4993 0.5397 38 1 -4.3891 -9.2656 0.8604 39 1 0.1313 -10.2424 0.6844 40 1 -1.2261 -9.1533 0.2992 41 1 -0.3513 -4.6054 -0.0106 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 REAL300009850754.mol2 42 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 22:11:36 Heat of formation + Delta-G solvation = -136.469564 kcal Electronic energy + Delta-G solvation = -27553.796415 eV Core-core repulsion = 23245.626555 eV Total energy + Delta-G solvation = -4308.169860 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.149 amu Computer time = 1.01 seconds Orbital eigenvalues (eV) -41.90430 -40.96438 -39.68385 -38.96572 -38.02088 -35.21577 -35.10890 -32.97635 -32.72509 -32.36261 -32.23019 -31.45691 -28.97278 -27.81802 -26.89511 -24.39001 -23.62181 -23.10623 -21.81257 -20.79834 -20.34716 -19.18321 -17.97956 -17.51953 -17.31209 -17.23327 -17.03593 -16.44227 -16.29273 -15.70667 -15.59368 -15.56233 -15.38082 -15.23873 -15.08355 -14.78373 -14.67675 -14.63576 -14.25910 -14.06094 -13.84159 -13.60458 -13.27504 -12.89214 -12.39187 -12.28785 -12.22797 -12.07061 -11.89579 -11.78923 -11.09332 -10.97266 -10.89820 -10.62805 -10.51060 -10.16397 -9.97627 -9.88683 -9.81080 -9.28602 -6.37494 -1.93442 -0.16588 0.31405 1.37097 1.75691 2.23456 2.60977 2.72078 2.73951 3.15621 3.30582 3.40474 3.55648 3.68507 3.79980 3.87740 3.95784 3.96360 3.98920 4.11013 4.13179 4.21233 4.31864 4.33905 4.41913 4.50030 4.53394 4.71308 4.73350 4.81996 4.85627 5.02169 5.02507 5.12999 5.23188 5.30914 5.31967 5.40581 5.63658 6.13878 6.37584 6.52263 6.69612 6.92547 7.69543 8.06362 Molecular weight = 309.15amu Principal moments of inertia in cm(-1) A = 0.018089 B = 0.003263 C = 0.003020 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1547.514444 B = 8580.141706 C = 9270.183283 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.718 6.718 2 C 0.475 3.525 3 O -0.721 6.721 4 C 0.021 3.979 5 O -0.325 6.325 6 C 0.101 3.899 7 C -0.194 4.194 8 C -0.061 4.061 9 C -0.115 4.115 10 C -0.093 4.093 11 C 0.558 3.442 12 O -0.581 6.581 13 N -0.597 5.597 14 C 0.076 3.924 15 C -0.133 4.133 16 C -0.087 4.087 17 C -0.163 4.163 18 C 0.401 3.599 19 O -0.781 6.781 20 O -0.764 6.764 21 C 0.106 3.894 22 C -0.137 4.137 23 H 0.094 0.906 24 H 0.089 0.911 25 H 0.143 0.857 26 H 0.182 0.818 27 H 0.176 0.824 28 H 0.096 0.904 29 H 0.121 0.879 30 H 0.047 0.953 31 H 0.129 0.871 32 H 0.120 0.880 33 H 0.130 0.870 34 H 0.092 0.908 35 H 0.195 0.805 36 H 0.198 0.802 37 H 0.325 0.675 38 H 0.322 0.678 39 H 0.119 0.881 40 H 0.057 0.943 41 H 0.098 0.902 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.008 -34.788 13.650 39.909 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 -0.635 6.635 2 C 0.313 3.687 3 O -0.640 6.640 4 C -0.056 4.056 5 O -0.239 6.239 6 C 0.055 3.945 7 C -0.213 4.213 8 C -0.079 4.079 9 C -0.133 4.133 10 C -0.096 4.096 11 C 0.346 3.654 12 O -0.461 6.461 13 N -0.328 5.328 14 C -0.044 4.044 15 C -0.171 4.171 16 C -0.123 4.123 17 C -0.182 4.182 18 C 0.363 3.637 19 O -0.613 6.613 20 O -0.596 6.596 21 C -0.016 4.016 22 C -0.157 4.157 23 H 0.112 0.888 24 H 0.107 0.893 25 H 0.161 0.839 26 H 0.200 0.800 27 H 0.193 0.807 28 H 0.114 0.886 29 H 0.139 0.861 30 H 0.066 0.934 31 H 0.147 0.853 32 H 0.139 0.861 33 H 0.149 0.851 34 H 0.110 0.890 35 H 0.212 0.788 36 H 0.215 0.785 37 H 0.159 0.841 38 H 0.155 0.845 39 H 0.136 0.864 40 H 0.075 0.925 41 H 0.117 0.883 Dipole moment (debyes) X Y Z Total from point charges 14.429 -34.581 14.131 40.047 hybrid contribution -2.353 1.284 -1.613 3.128 sum 12.076 -33.297 12.518 37.567 Atomic orbital electron populations 1.90636 1.20012 1.91217 1.61618 1.18888 0.86467 0.87556 0.75777 1.90648 1.74335 1.34910 1.64135 1.23652 0.92882 0.86050 1.03047 1.86272 1.36868 1.12628 1.88090 1.19453 0.93755 0.84372 0.96871 1.21795 0.92232 1.01278 1.05986 1.21371 1.02121 0.89406 0.94954 1.21515 0.89470 1.01441 1.00919 1.19507 0.95428 0.90659 1.04036 1.18618 0.83003 0.82806 0.80932 1.90821 1.35115 1.79576 1.40625 1.47997 1.29118 1.21466 1.34247 1.22650 0.87495 1.06068 0.88198 1.21994 1.01350 0.97320 0.96443 1.21807 0.90725 1.01384 0.98409 1.22984 0.96852 0.99658 0.98686 1.32819 0.48874 0.99804 0.82214 1.93312 1.48386 1.44558 1.75042 1.93358 1.47861 1.44926 1.73441 1.21836 0.93721 0.90052 0.96031 1.20242 0.98952 0.90590 1.05942 0.88815 0.89293 0.83894 0.80046 0.80671 0.88575 0.86108 0.93388 0.85264 0.86145 0.85149 0.88979 0.78780 0.78514 0.84150 0.84492 0.86361 0.92471 0.88343 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 -55.33 17.40 25.14 0.44 -54.90 16 2 C 0.48 32.65 8.13 71.23 0.58 33.23 16 3 O -0.72 -52.70 18.00 19.05 0.34 -52.36 16 4 C 0.02 1.05 5.30 71.23 0.38 1.43 16 5 O -0.32 -16.83 9.67 -73.53 -0.71 -17.54 16 6 C 0.10 4.01 6.68 22.47 0.15 4.16 16 7 C -0.19 -5.54 9.03 22.42 0.20 -5.34 16 8 C -0.06 -1.10 10.03 22.22 0.22 -0.88 16 9 C -0.12 -2.06 7.36 22.54 0.17 -1.89 16 10 C -0.09 -2.65 5.00 -20.10 -0.10 -2.75 16 11 C 0.56 16.42 7.24 86.79 0.63 17.05 16 12 O -0.58 -24.04 16.47 -3.87 -0.06 -24.11 16 13 N -0.60 -9.95 2.97 -822.32 -2.44 -12.40 16 14 C 0.08 0.40 5.38 86.36 0.46 0.87 16 15 C -0.13 -0.08 6.08 30.67 0.19 0.11 16 16 C -0.09 0.50 5.17 30.62 0.16 0.66 16 17 C -0.16 -0.88 2.14 -10.71 -0.02 -0.90 16 18 C 0.40 0.66 8.83 71.98 0.64 1.29 16 19 O -0.78 -25.46 17.78 -127.47 -2.27 -27.72 16 20 O -0.76 -27.87 16.40 -127.47 -2.09 -29.96 16 21 C 0.11 1.49 5.71 86.36 0.49 1.98 16 22 C -0.14 -5.27 9.68 22.63 0.22 -5.05 16 23 H 0.09 4.10 7.66 -2.38 -0.02 4.08 16 24 H 0.09 3.99 7.66 -2.39 -0.02 3.97 16 25 H 0.14 3.80 6.28 -2.91 -0.02 3.78 16 26 H 0.18 1.53 8.06 -2.91 -0.02 1.51 16 27 H 0.18 1.46 7.08 -2.91 -0.02 1.44 16 28 H 0.10 0.77 4.55 -2.39 -0.01 0.76 16 29 H 0.12 -0.33 8.14 -2.39 -0.02 -0.35 16 30 H 0.05 0.37 8.14 -2.39 -0.02 0.35 16 31 H 0.13 -0.68 8.14 -2.38 -0.02 -0.70 16 32 H 0.12 -1.33 8.14 -2.39 -0.02 -1.35 16 33 H 0.13 -1.76 8.14 -2.38 -0.02 -1.78 16 34 H 0.09 1.39 7.74 -2.39 -0.02 1.37 16 35 H 0.19 -1.69 8.14 -2.39 -0.02 -1.71 16 36 H 0.20 -1.83 8.14 -2.39 -0.02 -1.85 16 37 H 0.32 10.49 8.90 -74.06 -0.66 9.83 16 38 H 0.32 11.73 8.90 -74.05 -0.66 11.08 16 39 H 0.12 0.62 8.14 -2.39 -0.02 0.60 16 40 H 0.06 1.59 6.62 -2.39 -0.02 1.58 16 41 H 0.10 4.38 8.06 -2.91 -0.02 4.36 16 Total: -1.00 -133.97 347.07 -4.08 -138.05 By element: Atomic # 1 Polarization: 38.62 SS G_CDS: -1.64 Total: 36.98 kcal Atomic # 6 Polarization: 39.60 SS G_CDS: 4.36 Total: 43.96 kcal Atomic # 7 Polarization: -9.95 SS G_CDS: -2.44 Total: -12.40 kcal Atomic # 8 Polarization: -202.24 SS G_CDS: -4.35 Total: -206.59 kcal Total: -133.97 -4.08 -138.05 kcal The number of atoms in the molecule is 41 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. REAL300009850754.mol2 42 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 1.581 kcal (2) G-P(sol) polarization free energy of solvation -133.972 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -132.391 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.078 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -138.050 kcal (6) G-S(sol) free energy of system = (1) + (5) -136.470 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.01 seconds