Wall clock time and date at job start Mon Jan 13 2020 22:50:02 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 1.21924 * 1 3 3 O 1.21926 * 119.99868 * 2 1 4 4 C 1.50697 * 119.99814 * 179.97438 * 2 1 3 5 5 C 1.52997 * 109.47466 * 0.02562 * 4 2 1 6 6 C 1.53000 * 109.47060 * 180.02562 * 5 4 2 7 7 C 1.54104 * 109.87688 * 184.28692 * 6 5 4 8 8 C 1.54817 * 104.18702 * 238.54456 * 7 6 5 9 9 C 1.50700 * 110.90536 * 220.92069 * 8 7 6 10 10 O 1.21283 * 119.99924 * 354.15964 * 9 8 7 11 11 N 1.34771 * 119.99766 * 174.15674 * 9 8 7 12 12 C 1.47140 * 125.59194 * 0.02671 * 11 9 8 13 13 C 1.54581 * 107.35672 * 180.89795 * 12 11 9 14 14 C 1.53744 * 102.75245 * 20.84554 * 13 12 11 15 15 C 1.52314 * 116.26614 * 197.34279 * 14 13 12 16 16 C 1.54059 * 86.61150 * 216.60208 * 15 14 13 17 17 C 1.53001 * 113.63434 * 138.95226 * 16 15 14 18 Xx 1.57000 * 109.46738 * 87.16734 * 17 16 15 19 18 O 1.42003 * 119.99828 * 149.99873 * 18 17 16 20 19 O 1.42002 * 120.00133 * 330.00124 * 18 17 16 21 20 C 1.52310 * 116.25821 * 94.99825 * 14 13 12 22 21 C 1.47707 * 125.59181 * 179.71497 * 11 9 8 23 22 C 1.54998 * 102.08662 * 339.11848 * 8 7 6 24 23 O 1.43739 * 109.88088 * 66.45253 * 6 5 4 25 24 H 1.09002 * 109.47120 * 239.99797 * 4 2 1 26 25 H 1.08998 * 109.46862 * 120.00599 * 4 2 1 27 26 H 1.09002 * 109.47153 * 59.99773 * 5 4 2 28 27 H 1.09001 * 109.46832 * 299.99964 * 5 4 2 29 28 H 1.08999 * 109.86759 * 305.44210 * 6 5 4 30 29 H 1.09001 * 110.48684 * 357.21935 * 7 6 5 31 30 H 1.08997 * 110.49178 * 119.86469 * 7 6 5 32 31 H 1.09001 * 110.93519 * 97.32720 * 8 7 6 33 32 H 1.08999 * 109.86354 * 300.34333 * 12 11 9 34 33 H 1.09001 * 109.86738 * 61.45310 * 12 11 9 35 34 H 1.08999 * 110.75480 * 139.16069 * 13 12 11 36 35 H 1.09000 * 110.75609 * 262.52569 * 13 12 11 37 36 H 1.08990 * 113.68573 * 331.02894 * 15 14 13 38 37 H 1.09004 * 113.68949 * 102.17772 * 15 14 13 39 38 H 1.09001 * 113.56904 * 269.69887 * 16 15 14 40 39 H 1.09002 * 109.46803 * 207.16418 * 17 16 15 41 40 H 1.08999 * 109.47083 * 327.16753 * 17 16 15 42 41 H 0.96697 * 113.99941 * 180.02562 * 19 18 17 43 42 H 0.96702 * 113.99865 * 180.02562 * 20 18 17 44 43 H 1.09002 * 113.68981 * 257.83009 * 21 14 13 45 44 H 1.08997 * 113.69455 * 28.97517 * 21 14 13 46 45 H 1.08996 * 110.39849 * 276.27304 * 22 11 9 47 46 H 1.08998 * 110.39351 * 38.67568 * 22 11 9 48 47 H 1.08999 * 110.62021 * 278.51993 * 23 8 7 49 48 H 1.09005 * 110.74867 * 155.59055 * 23 8 7 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 6 0.9785 -2.4680 0.0005 6 6 1.7435 -3.7930 0.0017 7 6 0.7541 -4.9695 -0.1067 8 6 1.0249 -5.8114 1.1639 9 6 0.9998 -7.2848 0.8482 10 8 0.6825 -7.6621 -0.2599 11 7 1.3300 -8.1829 1.7972 12 6 1.7315 -7.8633 3.1762 13 6 2.0357 -9.2005 3.8896 14 6 2.2974 -10.1592 2.7164 15 6 2.2293 -11.6473 3.0339 16 6 3.3902 -11.8201 2.0359 17 6 4.4574 -12.8124 2.5022 18 8 5.0556 -15.2276 1.7814 19 8 2.6798 -14.6113 1.9408 20 6 3.7539 -10.3490 2.3133 21 6 1.3419 -9.6499 1.6254 22 6 2.4526 -5.3543 1.5579 23 8 2.4547 -3.9457 1.2415 24 1 2.5994 -1.3624 0.8906 25 1 2.5994 -1.3632 -0.8893 26 1 0.3521 -2.4105 -0.8898 27 1 0.3515 -2.4101 0.8902 28 1 2.4442 -3.8170 -0.8329 29 1 -0.2731 -4.6048 -0.1110 30 1 0.9554 -5.5560 -1.0031 31 1 0.3089 -5.5716 1.9500 32 1 2.6236 -7.2372 3.1665 33 1 0.9196 -7.3467 3.6881 34 1 2.9209 -9.1098 4.5191 35 1 1.1770 -9.5306 4.4741 36 1 2.4968 -11.8882 4.0627 37 1 1.3018 -12.1216 2.7132 38 1 3.0617 -12.0024 1.0127 39 1 5.4164 -12.5514 2.0546 40 1 4.5405 -12.7729 3.5883 41 1 4.7092 -16.0909 1.5172 42 1 2.5288 -15.5255 1.6642 43 1 4.0372 -9.7920 1.4201 44 1 4.4566 -10.2192 3.1363 45 1 0.3418 -10.0578 1.7724 46 1 1.7192 -9.9136 0.6374 47 1 3.2013 -5.8817 0.9668 48 1 2.6275 -5.5088 2.6227 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300009850867.mol2 49 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 22:50:02 Heat of formation + Delta-G solvation = -159.222463 kcal Electronic energy + Delta-G solvation = -30488.449703 eV Core-core repulsion = 25969.132627 eV Total energy + Delta-G solvation = -4519.317076 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 327.196 amu Computer time = 2.01 seconds Orbital eigenvalues (eV) -42.14261 -41.10949 -39.84967 -39.34676 -37.23616 -35.07889 -34.25320 -33.50517 -32.79809 -32.18039 -32.12288 -30.41349 -29.62891 -27.56599 -27.00531 -25.36741 -24.80888 -23.33100 -21.99726 -21.74938 -20.26903 -20.00019 -19.68519 -18.40620 -17.58034 -17.07282 -16.97156 -16.73132 -16.62578 -16.11341 -15.93304 -15.86721 -15.61834 -15.46578 -15.31604 -15.11304 -14.87268 -14.65011 -14.35392 -14.16854 -13.87495 -13.82006 -13.64754 -13.34267 -13.25099 -13.10345 -12.89947 -12.72119 -12.39289 -12.10616 -11.97003 -11.93153 -11.81834 -11.68844 -11.42828 -11.31333 -10.98766 -10.96416 -10.80697 -10.74984 -10.38469 -10.31456 -9.90558 -9.74216 -9.57470 -6.32414 -1.86818 1.42948 1.78391 2.77121 2.81693 3.01078 3.05206 3.12184 3.22534 3.35679 3.38531 3.52778 3.61656 3.70136 3.77350 3.85199 3.93327 4.08717 4.11583 4.21061 4.21504 4.29733 4.37893 4.40688 4.48024 4.52814 4.60993 4.63366 4.69292 4.73600 4.75230 4.78186 4.86903 4.88066 4.91540 4.93485 5.02552 5.03876 5.06311 5.21789 5.22788 5.26327 5.32773 5.36636 5.89998 6.34880 6.58039 6.78958 6.99026 7.96648 8.28798 Molecular weight = 327.20amu Principal moments of inertia in cm(-1) A = 0.030147 B = 0.002107 C = 0.002094 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 928.564986 B =13283.337800 C =13367.470086 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.731 6.731 2 C 0.462 3.538 3 O -0.752 6.752 4 C -0.160 4.160 5 C -0.083 4.083 6 C 0.087 3.913 7 C -0.134 4.134 8 C -0.135 4.135 9 C 0.542 3.458 10 O -0.579 6.579 11 N -0.613 5.613 12 C 0.078 3.922 13 C -0.104 4.104 14 C -0.090 4.090 15 C -0.106 4.106 16 C -0.177 4.177 17 C 0.404 3.596 18 O -0.812 6.812 19 O -0.740 6.740 20 C -0.067 4.067 21 C 0.120 3.880 22 C 0.061 3.939 23 O -0.384 6.384 24 H 0.075 0.925 25 H 0.073 0.927 26 H 0.063 0.937 27 H 0.053 0.947 28 H 0.076 0.924 29 H 0.079 0.921 30 H 0.087 0.913 31 H 0.125 0.875 32 H 0.093 0.907 33 H 0.077 0.923 34 H 0.126 0.874 35 H 0.089 0.911 36 H 0.130 0.870 37 H 0.061 0.939 38 H 0.115 0.885 39 H 0.175 0.825 40 H 0.192 0.808 41 H 0.321 0.679 42 H 0.326 0.674 43 H 0.095 0.905 44 H 0.153 0.847 45 H 0.064 0.936 46 H 0.064 0.936 47 H 0.071 0.929 48 H 0.133 0.867 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.451 -31.656 14.945 36.259 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 -0.649 6.649 2 C 0.302 3.698 3 O -0.671 6.671 4 C -0.199 4.199 5 C -0.121 4.121 6 C 0.030 3.970 7 C -0.172 4.172 8 C -0.157 4.157 9 C 0.331 3.669 10 O -0.459 6.459 11 N -0.346 5.346 12 C -0.043 4.043 13 C -0.142 4.142 14 C -0.091 4.091 15 C -0.144 4.144 16 C -0.195 4.195 17 C 0.366 3.634 18 O -0.643 6.643 19 O -0.572 6.572 20 C -0.104 4.104 21 C -0.002 4.002 22 C -0.016 4.016 23 O -0.303 6.303 24 H 0.093 0.907 25 H 0.092 0.908 26 H 0.082 0.918 27 H 0.071 0.929 28 H 0.093 0.907 29 H 0.097 0.903 30 H 0.105 0.895 31 H 0.143 0.857 32 H 0.111 0.889 33 H 0.096 0.904 34 H 0.144 0.856 35 H 0.107 0.893 36 H 0.148 0.852 37 H 0.080 0.920 38 H 0.133 0.867 39 H 0.193 0.807 40 H 0.209 0.791 41 H 0.154 0.846 42 H 0.159 0.841 43 H 0.114 0.886 44 H 0.171 0.829 45 H 0.083 0.917 46 H 0.083 0.917 47 H 0.089 0.911 48 H 0.150 0.850 Dipole moment (debyes) X Y Z Total from point charges 9.559 -29.803 14.878 34.654 hybrid contribution -1.160 -1.684 -1.400 2.478 sum 8.399 -31.487 13.478 35.265 Atomic orbital electron populations 1.90541 1.19844 1.91731 1.62782 1.19514 0.86448 0.88933 0.74891 1.90559 1.74618 1.37969 1.63993 1.22125 0.99493 0.95986 1.02334 1.21326 0.96803 0.92020 1.01972 1.22768 0.92875 0.94007 0.87395 1.22870 1.00653 0.95113 0.98571 1.22822 1.01768 0.90864 1.00210 1.20028 0.75872 0.87733 0.83278 1.90708 1.49880 1.81357 1.23980 1.48543 1.66743 1.06449 1.12866 1.22669 1.01687 0.99998 0.79956 1.22531 1.05157 0.90733 0.95732 1.21804 0.95271 0.96184 0.95849 1.22964 0.98435 0.92595 1.00388 1.24174 0.98605 0.92457 1.04287 1.33001 0.97131 0.31183 1.02088 1.93361 1.44484 1.32648 1.93812 1.93384 1.41882 1.28433 1.93522 1.23140 0.96687 0.85036 1.05501 1.21940 0.99599 0.79416 0.99273 1.23769 0.92972 0.81358 1.03469 1.88961 1.76079 1.25086 1.40178 0.90691 0.90801 0.91830 0.92864 0.90659 0.90275 0.89466 0.85750 0.88862 0.90424 0.85568 0.89259 0.85166 0.92022 0.86668 0.80716 0.79092 0.84626 0.84075 0.88645 0.82938 0.91733 0.91724 0.91070 0.84970 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 -0.73 -53.96 16.88 19.04 0.32 -53.64 16 2 C 0.46 31.94 8.05 71.23 0.57 32.52 16 3 O -0.75 -57.45 18.00 19.04 0.34 -57.11 16 4 C -0.16 -8.28 5.69 29.85 0.17 -8.11 16 5 C -0.08 -3.60 3.99 30.59 0.12 -3.47 16 6 C 0.09 2.78 3.41 30.97 0.11 2.88 16 7 C -0.13 -3.65 6.02 31.59 0.19 -3.46 16 8 C -0.14 -2.73 3.00 -10.24 -0.03 -2.76 16 9 C 0.54 11.09 7.23 87.66 0.63 11.73 16 10 O -0.58 -17.22 15.78 -3.04 -0.05 -17.27 16 11 N -0.61 -7.15 3.34 -812.64 -2.71 -9.86 16 12 C 0.08 0.24 6.03 86.80 0.52 0.76 16 13 C -0.10 0.34 6.34 31.38 0.20 0.54 16 14 C -0.09 0.07 0.93 -52.18 -0.05 0.02 16 15 C -0.11 0.02 6.91 30.73 0.21 0.24 16 16 C -0.18 0.22 3.38 -10.11 -0.03 0.19 16 17 C 0.40 -0.98 9.38 71.98 0.67 -0.30 16 18 O -0.81 -23.86 17.78 -127.47 -2.27 -26.13 16 19 O -0.74 -18.97 16.98 -127.47 -2.17 -21.14 16 20 C -0.07 0.44 6.96 30.72 0.21 0.65 16 21 C 0.12 1.14 6.18 86.39 0.53 1.68 16 22 C 0.06 1.08 6.17 72.67 0.45 1.53 16 23 O -0.38 -11.35 10.81 -148.98 -1.61 -12.96 16 24 H 0.07 3.70 7.89 -2.39 -0.02 3.68 16 25 H 0.07 3.52 8.14 -2.39 -0.02 3.50 16 26 H 0.06 2.83 8.10 -2.39 -0.02 2.81 16 27 H 0.05 2.42 8.10 -2.39 -0.02 2.40 16 28 H 0.08 2.30 8.14 -2.39 -0.02 2.28 16 29 H 0.08 2.27 7.70 -2.39 -0.02 2.25 16 30 H 0.09 2.46 6.94 -2.39 -0.02 2.44 16 31 H 0.12 2.22 8.14 -2.39 -0.02 2.20 16 32 H 0.09 0.03 5.88 -2.39 -0.01 0.02 16 33 H 0.08 0.28 8.14 -2.39 -0.02 0.26 16 34 H 0.13 -1.22 7.99 -2.39 -0.02 -1.24 16 35 H 0.09 -0.23 8.14 -2.39 -0.02 -0.25 16 36 H 0.13 -0.78 7.90 -2.39 -0.02 -0.80 16 37 H 0.06 0.45 8.12 -2.39 -0.02 0.43 16 38 H 0.12 0.63 8.14 -2.39 -0.02 0.61 16 39 H 0.18 -1.64 8.14 -2.39 -0.02 -1.66 16 40 H 0.19 -2.46 7.85 -2.39 -0.02 -2.48 16 41 H 0.32 8.99 8.90 -74.06 -0.66 8.33 16 42 H 0.33 8.20 8.90 -74.06 -0.66 7.54 16 43 H 0.10 -0.35 8.13 -2.39 -0.02 -0.37 16 44 H 0.15 -2.34 8.01 -2.39 -0.02 -2.36 16 45 H 0.06 0.78 8.14 -2.39 -0.02 0.76 16 46 H 0.06 0.86 8.00 -2.39 -0.02 0.84 16 47 H 0.07 1.12 8.04 -2.39 -0.02 1.10 16 48 H 0.13 1.34 6.30 -2.38 -0.02 1.33 16 Total: -1.00 -124.46 387.14 -5.40 -129.85 By element: Atomic # 1 Polarization: 35.37 SS G_CDS: -1.75 Total: 33.62 kcal Atomic # 6 Polarization: 30.14 SS G_CDS: 4.49 Total: 34.63 kcal Atomic # 7 Polarization: -7.15 SS G_CDS: -2.71 Total: -9.86 kcal Atomic # 8 Polarization: -182.81 SS G_CDS: -5.43 Total: -188.24 kcal Total: -124.46 -5.40 -129.85 kcal The number of atoms in the molecule is 48 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. REAL300009850867.mol2 49 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 -29.368 kcal (2) G-P(sol) polarization free energy of solvation -124.456 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -153.823 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.399 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -129.855 kcal (6) G-S(sol) free energy of system = (1) + (5) -159.222 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.01 seconds