Wall clock time and date at job start Mon Jan 13 2020 22:09:17 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 C 2 2 C 1.52996 * 1 3 3 C 1.53008 * 109.46708 * 2 1 4 4 C 1.50695 * 109.47395 * 240.00241 * 2 1 3 5 5 O 1.21926 * 120.00239 * 239.99602 * 4 2 1 6 6 O 1.21931 * 120.00106 * 59.99536 * 4 2 1 7 7 C 1.50696 * 109.47638 * 119.99631 * 2 1 3 8 8 C 1.38355 * 119.85486 * 179.97438 * 7 2 1 9 9 C 1.37960 * 120.14547 * 180.02562 * 8 7 2 10 10 C 1.39585 * 119.85247 * 359.97438 * 9 8 7 11 11 C 1.47844 * 120.14354 * 179.97438 * 10 9 8 12 12 O 1.21551 * 120.00124 * 320.25012 * 11 10 9 13 13 N 1.34778 * 119.99915 * 140.25647 * 11 10 9 14 14 C 1.47183 * 125.73416 * 354.41712 * 13 11 10 15 15 C 1.54323 * 107.29608 * 181.03318 * 14 13 11 16 16 C 1.55158 * 102.93717 * 22.28783 * 15 14 13 17 17 C 1.53001 * 111.03659 * 206.40725 * 16 15 14 18 Xx 1.56997 * 109.47388 * 178.67175 * 17 16 15 19 18 O 1.41997 * 120.00103 * 359.97438 * 18 17 16 20 19 O 1.41999 * 120.00347 * 180.02562 * 18 17 16 21 20 C 1.47422 * 125.64853 * 174.56852 * 13 11 10 22 21 C 1.39572 * 119.70869 * 0.25300 * 10 9 8 23 22 C 1.37957 * 119.85515 * 359.51503 * 22 10 9 24 23 H 1.08999 * 109.46967 * 299.99702 * 1 2 3 25 24 H 1.08996 * 109.47498 * 60.00141 * 1 2 3 26 25 H 1.09004 * 109.46910 * 179.97438 * 1 2 3 27 26 H 1.09005 * 109.47049 * 180.02562 * 3 2 1 28 27 H 1.09004 * 109.47123 * 299.99783 * 3 2 1 29 28 H 1.08999 * 109.47164 * 60.00418 * 3 2 1 30 29 H 1.07996 * 119.93088 * 359.97438 * 8 7 2 31 30 H 1.08002 * 120.07583 * 179.97438 * 9 8 7 32 31 H 1.09000 * 109.79231 * 61.65401 * 14 13 11 33 32 H 1.08999 * 110.08325 * 300.57914 * 14 13 11 34 33 H 1.09001 * 110.72144 * 263.92505 * 15 14 13 35 34 H 1.08996 * 110.87298 * 140.71877 * 15 14 13 36 35 H 1.09001 * 111.00654 * 82.57542 * 16 15 14 37 36 H 1.09002 * 109.47507 * 298.67245 * 17 16 15 38 37 H 1.09003 * 109.47226 * 58.66819 * 17 16 15 39 38 H 0.96699 * 114.00683 * 180.02562 * 19 18 17 40 39 H 0.96695 * 114.00345 * 179.97438 * 20 18 17 41 40 H 1.08995 * 110.36997 * 36.98583 * 21 13 11 42 41 H 1.09005 * 110.36213 * 274.77511 * 21 13 11 43 42 H 1.08003 * 120.07423 * 179.72395 * 22 10 9 44 43 H 1.08001 * 119.93341 * 180.23520 * 23 22 10 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0399 1.4426 0.0000 4 6 2.0323 -0.7103 -1.2304 5 8 2.7334 -1.7016 -1.1186 6 8 1.7378 -0.2938 -2.3379 7 6 2.0324 -0.7103 1.2304 8 6 3.3933 -0.8354 1.4460 9 6 3.8599 -1.4849 2.5702 10 6 2.9556 -2.0160 3.4913 11 6 3.4485 -2.7139 4.6979 12 8 4.4134 -3.4493 4.6231 13 7 2.8279 -2.5347 5.8808 14 6 1.7283 -1.5914 6.1404 15 6 1.3593 -1.7166 7.6336 16 6 2.6480 -2.3105 8.2613 17 6 2.3263 -3.1014 9.5309 18 8 4.8872 -3.4853 9.4593 19 8 3.6063 -4.4951 11.3001 20 6 3.1399 -3.2495 7.1318 21 6 1.5840 -1.8905 3.2653 22 6 1.1307 -1.2344 2.1396 23 1 -0.3633 0.5138 0.8900 24 1 -0.3634 0.5138 -0.8899 25 1 -0.3633 -1.0277 -0.0005 26 1 3.1299 1.4427 -0.0005 27 1 1.6765 1.9564 -0.8900 28 1 1.6766 1.9564 0.8900 29 1 4.0920 -0.4244 0.7324 30 1 4.9225 -1.5823 2.7371 31 1 0.8676 -1.8488 5.5230 32 1 2.0495 -0.5729 5.9220 33 1 0.5170 -2.3955 7.7671 34 1 1.1368 -0.7393 8.0619 35 1 3.3793 -1.5285 8.4655 36 1 1.8761 -2.4372 10.2686 37 1 1.6292 -3.9045 9.2918 38 1 5.6446 -3.9017 9.8928 39 1 4.4689 -4.8286 11.5824 40 1 4.2140 -3.4147 7.2165 41 1 2.6067 -4.1995 7.1689 42 1 0.8791 -2.3031 3.9719 43 1 0.0696 -1.1333 1.9654 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 REAL300009850747.mol2 44 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 22:09:17 Heat of formation + Delta-G solvation = -96.255182 kcal Electronic energy + Delta-G solvation = -27480.487894 eV Core-core repulsion = 23337.206434 eV Total energy + Delta-G solvation = -4143.281461 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 307.165 amu Computer time = 2.10 seconds Orbital eigenvalues (eV) -41.69880 -40.78469 -39.29070 -38.63940 -35.76884 -34.91983 -34.27772 -32.75740 -32.17949 -32.08818 -31.00921 -30.61677 -28.26700 -27.60447 -25.25381 -24.26961 -23.31470 -22.75505 -21.62488 -20.81736 -19.43181 -18.66852 -17.68763 -17.25716 -16.91021 -16.34297 -16.29774 -15.87077 -15.70259 -15.42973 -15.25194 -15.09056 -14.93730 -14.75860 -14.49309 -14.40636 -14.11866 -14.03986 -13.69517 -13.42970 -13.38090 -13.25301 -13.13865 -12.90965 -12.76512 -12.48325 -12.34524 -11.91438 -11.80911 -11.61181 -11.14241 -10.92250 -10.82038 -10.38845 -10.21720 -9.97239 -9.90957 -9.85127 -9.68194 -9.23180 -6.31116 -1.90911 -0.03554 0.45242 1.56445 1.76513 2.72016 2.77727 3.00617 3.09499 3.21966 3.50656 3.51753 3.75383 3.78146 3.85810 3.95341 4.08185 4.11885 4.13557 4.24125 4.33936 4.35575 4.46370 4.53025 4.66526 4.75097 4.77444 4.78813 4.82226 4.87958 4.91067 4.94898 5.02667 5.07328 5.10251 5.15518 5.19647 5.32395 5.37432 5.47370 5.79874 5.94987 6.26227 6.59289 6.77859 6.95063 8.06644 8.39374 Molecular weight = 307.16amu Principal moments of inertia in cm(-1) A = 0.030817 B = 0.003041 C = 0.002887 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 908.363104 B = 9205.127124 C = 9697.021472 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.117 4.117 2 C -0.105 4.105 3 C -0.112 4.112 4 C 0.482 3.518 5 O -0.729 6.729 6 O -0.739 6.739 7 C -0.025 4.025 8 C -0.110 4.110 9 C -0.082 4.082 10 C -0.151 4.151 11 C 0.579 3.421 12 O -0.586 6.586 13 N -0.614 5.614 14 C 0.077 3.923 15 C -0.078 4.078 16 C -0.155 4.155 17 C 0.409 3.591 18 O -0.750 6.750 19 O -0.796 6.796 20 C 0.104 3.896 21 C -0.071 4.071 22 C -0.128 4.128 23 H 0.102 0.898 24 H 0.046 0.954 25 H 0.047 0.953 26 H 0.034 0.966 27 H 0.050 0.950 28 H 0.091 0.909 29 H 0.092 0.908 30 H 0.115 0.885 31 H 0.109 0.891 32 H 0.083 0.917 33 H 0.139 0.861 34 H 0.148 0.852 35 H 0.120 0.880 36 H 0.207 0.793 37 H 0.189 0.811 38 H 0.324 0.676 39 H 0.323 0.677 40 H 0.053 0.947 41 H 0.091 0.909 42 H 0.176 0.824 43 H 0.161 0.839 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.600 4.860 27.478 31.042 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 C -0.174 4.174 2 C -0.107 4.107 3 C -0.169 4.169 4 C 0.321 3.679 5 O -0.647 6.647 6 O -0.657 6.657 7 C -0.025 4.025 8 C -0.128 4.128 9 C -0.101 4.101 10 C -0.154 4.154 11 C 0.370 3.630 12 O -0.467 6.467 13 N -0.347 5.347 14 C -0.043 4.043 15 C -0.115 4.115 16 C -0.174 4.174 17 C 0.370 3.630 18 O -0.582 6.582 19 O -0.628 6.628 20 C -0.019 4.019 21 C -0.089 4.089 22 C -0.146 4.146 23 H 0.120 0.880 24 H 0.065 0.935 25 H 0.066 0.934 26 H 0.053 0.947 27 H 0.069 0.931 28 H 0.110 0.890 29 H 0.110 0.890 30 H 0.133 0.867 31 H 0.127 0.873 32 H 0.101 0.899 33 H 0.157 0.843 34 H 0.166 0.834 35 H 0.138 0.862 36 H 0.224 0.776 37 H 0.206 0.794 38 H 0.158 0.842 39 H 0.156 0.844 40 H 0.072 0.928 41 H 0.109 0.891 42 H 0.193 0.807 43 H 0.178 0.822 Dipole moment (debyes) X Y Z Total from point charges -14.263 4.898 26.448 30.445 hybrid contribution 2.888 -0.946 -0.408 3.066 sum -11.376 3.952 26.040 28.690 Atomic orbital electron populations 1.21655 0.91303 1.01559 1.02864 1.20656 0.98964 0.97303 0.93812 1.21551 0.99706 0.93146 1.02496 1.19026 0.78661 0.82542 0.87690 1.90613 1.48616 1.34573 1.90890 1.90568 1.69065 1.74397 1.31710 1.20001 0.93571 0.95252 0.93714 1.20739 0.95977 1.00185 0.95915 1.21027 0.99404 0.96505 0.93197 1.19668 0.95287 1.04395 0.96045 1.18146 0.81370 0.80448 0.83062 1.90782 1.28892 1.40996 1.86035 1.48350 1.36852 1.41519 1.07961 1.22833 0.89812 0.93845 0.97842 1.23063 0.92194 1.05862 0.90351 1.23676 1.02897 0.99309 0.91530 1.32737 0.42515 0.96172 0.91542 1.93360 1.33532 1.77895 1.53415 1.93328 1.26603 1.80768 1.62052 1.22446 1.02155 0.95650 0.81604 1.21580 0.93119 0.96385 0.97783 1.21397 1.00809 0.98632 0.93739 0.87989 0.93484 0.93428 0.94705 0.93122 0.89002 0.88967 0.86714 0.87317 0.89858 0.84273 0.83358 0.86213 0.77635 0.79405 0.84244 0.84357 0.92847 0.89067 0.80736 0.82188 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 C -0.12 -4.30 7.04 71.98 0.51 -3.80 16 2 C -0.11 -4.86 0.77 -53.68 -0.04 -4.90 16 3 C -0.11 -4.47 8.20 71.98 0.59 -3.88 16 4 C 0.48 31.23 6.58 71.23 0.47 31.70 16 5 O -0.73 -52.59 15.99 19.04 0.30 -52.29 16 6 O -0.74 -53.02 17.67 19.02 0.34 -52.68 16 7 C -0.03 -1.03 4.39 -19.81 -0.09 -1.12 16 8 C -0.11 -4.82 7.90 22.23 0.18 -4.64 16 9 C -0.08 -3.20 9.64 22.53 0.22 -2.98 16 10 C -0.15 -4.79 5.48 -20.09 -0.11 -4.90 16 11 C 0.58 17.92 7.46 86.79 0.65 18.57 16 12 O -0.59 -24.55 17.15 -3.87 -0.07 -24.62 16 13 N -0.61 -11.11 3.33 -814.80 -2.71 -13.82 16 14 C 0.08 0.37 5.82 86.70 0.50 0.87 16 15 C -0.08 0.57 6.42 31.78 0.20 0.77 16 16 C -0.16 -0.32 2.70 -9.40 -0.03 -0.35 16 17 C 0.41 -0.68 9.10 71.98 0.65 -0.03 16 18 O -0.75 -22.81 15.18 -127.47 -1.94 -24.75 16 19 O -0.80 -23.90 17.78 -127.47 -2.27 -26.17 16 20 C 0.10 1.60 5.89 86.86 0.51 2.11 16 21 C -0.07 -1.75 8.47 22.53 0.19 -1.56 16 22 C -0.13 -3.85 8.96 22.23 0.20 -3.65 16 23 H 0.10 2.59 7.50 -2.39 -0.02 2.58 16 24 H 0.05 1.85 8.09 -2.39 -0.02 1.83 16 25 H 0.05 1.75 7.51 -2.38 -0.02 1.73 16 26 H 0.03 1.44 7.38 -2.38 -0.02 1.42 16 27 H 0.05 2.10 8.09 -2.39 -0.02 2.08 16 28 H 0.09 2.75 8.14 -2.39 -0.02 2.73 16 29 H 0.09 4.50 7.50 -2.91 -0.02 4.48 16 30 H 0.11 4.47 8.06 -2.91 -0.02 4.45 16 31 H 0.11 0.17 5.48 -2.39 -0.01 0.16 16 32 H 0.08 0.49 8.14 -2.39 -0.02 0.47 16 33 H 0.14 -2.08 8.04 -2.39 -0.02 -2.10 16 34 H 0.15 -1.99 8.14 -2.39 -0.02 -2.01 16 35 H 0.12 0.76 8.13 -2.39 -0.02 0.74 16 36 H 0.21 -2.71 8.14 -2.39 -0.02 -2.73 16 37 H 0.19 -1.96 8.10 -2.39 -0.02 -1.98 16 38 H 0.32 9.80 8.90 -74.06 -0.66 9.14 16 39 H 0.32 9.47 8.90 -74.06 -0.66 8.81 16 40 H 0.05 1.48 6.75 -2.39 -0.02 1.47 16 41 H 0.09 1.08 8.00 -2.38 -0.02 1.06 16 42 H 0.18 2.37 5.65 -2.91 -0.02 2.35 16 43 H 0.16 3.74 5.87 -2.91 -0.02 3.72 16 Total: -1.00 -128.28 352.44 -3.41 -131.69 By element: Atomic # 1 Polarization: 42.08 SS G_CDS: -1.67 Total: 40.41 kcal Atomic # 6 Polarization: 17.63 SS G_CDS: 4.61 Total: 22.24 kcal Atomic # 7 Polarization: -11.11 SS G_CDS: -2.71 Total: -13.82 kcal Atomic # 8 Polarization: -176.88 SS G_CDS: -3.63 Total: -180.51 kcal Total: -128.28 -3.41 -131.69 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. REAL300009850747.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 35.435 kcal (2) G-P(sol) polarization free energy of solvation -128.281 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -92.846 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.409 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -131.690 kcal (6) G-S(sol) free energy of system = (1) + (5) -96.255 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.10 seconds