Wall clock time and date at job start Tue Jan 14 2020 11:03:18 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 1.21929 * 119.99714 * 2 1 4 4 C 1.50696 * 120.00291 * 179.97438 * 2 1 3 5 5 C 1.53000 * 109.47019 * 0.02562 * 4 2 1 6 6 C 1.50705 * 109.47023 * 179.97438 * 5 4 2 7 7 C 1.38258 * 119.96224 * 270.01762 * 6 5 4 8 8 C 1.38305 * 120.13901 * 180.02562 * 7 6 5 9 9 C 1.38093 * 120.06853 * 359.70897 * 8 7 6 10 10 C 1.38887 * 119.93031 * 0.52285 * 9 8 7 11 11 N 1.39931 * 120.07121 * 179.77495 * 10 9 8 12 12 C 1.34776 * 119.99822 * 324.65516 * 11 10 9 13 13 O 1.21593 * 119.99871 * 4.64536 * 12 11 10 14 14 N 1.34773 * 120.00230 * 184.64189 * 12 11 10 15 15 C 1.39169 * 120.00218 * 184.54256 * 14 12 11 16 16 C 1.35161 * 120.01035 * 324.99686 * 15 14 12 17 17 C 1.40120 * 122.28305 * 179.97438 * 16 15 14 18 18 C 1.34678 * 122.50436 * 0.02892 * 17 16 15 19 19 C 1.47646 * 120.34827 * 359.97251 * 18 17 16 20 20 C 1.48109 * 117.50641 * 0.02562 * 19 18 17 21 21 N 1.32249 * 116.67066 * 179.97438 * 20 19 18 22 Xx 1.67115 * 100.50519 * 0.02562 * 21 20 19 23 22 N 1.32736 * 125.96239 * 179.97438 * 19 18 17 24 23 C 1.38128 * 119.96488 * 89.99857 * 6 5 4 25 24 H 1.09001 * 109.47374 * 240.00302 * 4 2 1 26 25 H 1.09001 * 109.46870 * 120.00202 * 4 2 1 27 26 H 1.09001 * 109.47291 * 59.99651 * 5 4 2 28 27 H 1.09001 * 109.46974 * 299.99538 * 5 4 2 29 28 H 1.08002 * 119.93271 * 0.02562 * 7 6 5 30 29 H 1.07998 * 119.96566 * 179.97438 * 8 7 6 31 30 H 1.08004 * 120.03478 * 180.28089 * 9 8 7 32 31 H 0.97001 * 120.00226 * 144.66500 * 11 10 9 33 32 H 0.96998 * 119.99626 * 4.53803 * 14 12 11 34 33 H 1.07999 * 118.86282 * 0.02562 * 16 15 14 35 34 H 1.07996 * 118.75230 * 180.02562 * 17 16 15 36 35 H 1.08000 * 119.82683 * 180.02562 * 18 17 16 37 36 H 1.08001 * 120.03868 * 0.02562 * 24 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0560 0.0000 4 6 1.9728 -1.3050 0.0006 5 6 0.9786 -2.4680 0.0005 6 6 1.7322 -3.7731 0.0004 7 6 2.0778 -4.3708 -1.1974 8 6 2.7690 -5.5688 -1.2017 9 6 3.1212 -6.1687 -0.0088 10 6 2.7712 -5.5732 1.1961 11 7 3.1225 -6.1809 2.4067 12 6 3.1240 -7.5246 2.5106 13 8 2.9027 -8.2104 1.5312 14 7 3.3708 -8.1083 3.7001 15 6 3.4660 -9.4939 3.7889 16 6 2.6876 -10.2764 3.0088 17 6 2.7446 -11.6755 3.0587 18 6 3.5765 -12.3369 3.8859 19 6 4.4778 -11.5933 4.7885 20 6 4.4242 -10.1139 4.7422 21 7 5.2379 -9.4646 5.5578 22 7 5.3384 -12.1289 5.6455 23 6 2.0771 -4.3706 1.1970 24 1 2.5994 -1.3624 0.8906 25 1 2.5995 -1.3631 -0.8894 26 1 0.3522 -2.4105 -0.8897 27 1 0.3516 -2.4101 0.8902 28 1 1.8076 -3.9013 -2.1317 29 1 3.0372 -6.0334 -2.1390 30 1 3.6649 -7.1019 -0.0128 31 1 3.3649 -5.6351 3.1710 32 1 3.4822 -7.5626 4.4942 33 1 1.9983 -9.8070 2.3225 34 1 2.0967 -12.2453 2.4092 35 1 3.5851 -13.4168 3.8884 36 1 1.8067 -3.9033 2.1324 RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300013458590.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:03:18 Heat of formation + Delta-G solvation = 42.126845 kcal Electronic energy + Delta-G solvation = -25107.867212 eV Core-core repulsion = 21095.273372 eV Total energy + Delta-G solvation = -4012.593840 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 309.113 amu Computer time = 5.64 seconds Orbital eigenvalues (eV) -42.27604 -40.57034 -39.76370 -39.28913 -36.66685 -36.10611 -35.16671 -35.00294 -34.27967 -32.96360 -31.08137 -30.24065 -29.26057 -26.61073 -25.61045 -24.35108 -23.15443 -22.14558 -22.02125 -21.05727 -20.00577 -19.66391 -18.70972 -17.57837 -17.18169 -16.98983 -16.76643 -16.59887 -16.35753 -16.22068 -15.85201 -15.75508 -15.50954 -14.94586 -14.80857 -14.62481 -14.07680 -13.96692 -13.83800 -13.76425 -13.27280 -13.07242 -12.75176 -12.57007 -12.49694 -12.18841 -11.87388 -11.77827 -11.52704 -11.20541 -10.99421 -10.39178 -10.30436 -9.83520 -9.48798 -9.24271 -9.15939 -8.92882 -2.81987 -1.33151 0.31261 0.46714 0.51414 0.91875 1.15706 1.74255 2.39512 2.55221 2.83599 2.91322 3.01541 3.33219 3.54958 3.78034 3.97705 4.06324 4.15522 4.22109 4.33521 4.41527 4.44346 4.52120 4.56724 4.57188 4.62642 4.77016 4.87607 5.02438 5.09047 5.11079 5.19044 5.25562 5.26161 5.32722 5.38082 5.40274 5.60211 5.65585 5.79281 5.79571 6.10519 6.55233 7.09859 7.98302 8.29651 Molecular weight = 309.11amu Principal moments of inertia in cm(-1) A = 0.030378 B = 0.002531 C = 0.002420 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 921.502405 B =11058.936025 C =11565.239173 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.729 6.729 2 C 0.463 3.537 3 O -0.751 6.751 4 C -0.154 4.154 5 C -0.048 4.048 6 C -0.065 4.065 7 C -0.137 4.137 8 C -0.095 4.095 9 C -0.130 4.130 10 C 0.156 3.844 11 N -0.665 5.665 12 C 0.710 3.290 13 O -0.566 6.566 14 N -0.656 5.656 15 C 0.198 3.802 16 C -0.106 4.106 17 C 0.000 4.000 18 C -0.100 4.100 19 C 0.192 3.808 20 C 0.159 3.841 21 N -0.446 5.446 22 N -0.328 5.328 23 C -0.143 4.143 24 H 0.075 0.925 25 H 0.074 0.926 26 H 0.060 0.940 27 H 0.060 0.940 28 H 0.127 0.873 29 H 0.151 0.849 30 H 0.142 0.858 31 H 0.423 0.577 32 H 0.423 0.577 33 H 0.166 0.834 34 H 0.202 0.798 35 H 0.202 0.798 36 H 0.133 0.867 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.740 -34.762 5.160 35.342 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 -0.647 6.647 2 C 0.304 3.696 3 O -0.671 6.671 4 C -0.193 4.193 5 C -0.085 4.085 6 C -0.066 4.066 7 C -0.156 4.156 8 C -0.113 4.113 9 C -0.150 4.150 10 C 0.062 3.938 11 N -0.313 5.313 12 C 0.411 3.589 13 O -0.442 6.442 14 N -0.303 5.303 15 C 0.094 3.906 16 C -0.133 4.133 17 C -0.023 4.023 18 C -0.125 4.125 19 C -0.037 4.037 20 C -0.076 4.076 21 N -0.202 5.202 22 N -0.084 5.084 23 C -0.163 4.163 24 H 0.093 0.907 25 H 0.093 0.907 26 H 0.079 0.921 27 H 0.078 0.922 28 H 0.145 0.855 29 H 0.169 0.831 30 H 0.160 0.840 31 H 0.262 0.738 32 H 0.261 0.739 33 H 0.183 0.817 34 H 0.219 0.781 35 H 0.219 0.781 36 H 0.151 0.849 Dipole moment (debyes) X Y Z Total from point charges 5.348 -34.813 6.317 35.784 hybrid contribution 0.009 1.180 0.547 1.301 sum 5.357 -33.633 6.865 34.742 Atomic orbital electron populations 1.90556 1.19815 1.91679 1.62699 1.19466 0.86424 0.88821 0.74938 1.90575 1.74635 1.37913 1.64013 1.22140 0.99222 0.95441 1.02482 1.20108 0.96092 0.89821 1.02504 1.19769 0.97837 0.95211 0.93784 1.21264 1.00205 0.96485 0.97618 1.21254 0.96950 0.94309 0.98782 1.21326 1.01401 1.01351 0.90884 1.17344 0.97947 0.93436 0.85098 1.42311 1.70117 1.04808 1.14080 1.15714 0.78075 0.82176 0.82899 1.90926 1.54786 1.62203 1.36273 1.42175 1.72809 1.04953 1.10313 1.17492 0.92019 0.82066 0.98977 1.21263 0.98073 0.94749 0.99176 1.21396 0.94357 0.92679 0.93902 1.22368 0.97689 0.99202 0.93271 1.27464 0.92929 0.91076 0.92281 1.25124 0.96808 0.87516 0.98187 1.87889 1.12205 1.17322 1.02761 1.88005 1.09930 0.90789 1.19685 1.20821 1.00483 0.96422 0.98581 0.90653 0.90731 0.92123 0.92167 0.85469 0.83141 0.84029 0.73822 0.73916 0.81677 0.78079 0.78095 0.84925 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 69. 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 -52.60 16.88 19.04 0.32 -52.28 16 2 C 0.46 31.14 8.05 71.23 0.57 31.71 16 3 O -0.75 -56.31 18.00 19.03 0.34 -55.97 16 4 C -0.15 -7.58 5.76 29.85 0.17 -7.41 16 5 C -0.05 -1.98 4.63 29.85 0.14 -1.84 16 6 C -0.07 -2.10 5.13 -19.88 -0.10 -2.20 16 7 C -0.14 -3.86 9.70 22.29 0.22 -3.65 16 8 C -0.09 -2.20 10.04 22.25 0.22 -1.98 16 9 C -0.13 -3.05 8.69 22.39 0.19 -2.86 16 10 C 0.16 3.64 6.29 38.15 0.24 3.88 16 11 N -0.67 -11.32 5.34 -317.18 -1.69 -13.01 16 12 C 0.71 12.12 8.22 179.06 1.47 13.60 16 13 O -0.57 -11.74 11.18 -4.01 -0.04 -11.78 16 14 N -0.66 -8.62 5.34 -312.15 -1.67 -10.29 16 15 C 0.20 2.59 6.51 40.07 0.26 2.85 16 16 C -0.11 -0.85 8.55 22.02 0.19 -0.66 16 17 C 0.00 0.00 9.83 21.91 0.22 0.22 16 18 C -0.10 -0.33 10.27 23.94 0.25 -0.08 16 19 C 0.19 2.77 7.36 44.12 0.32 3.10 16 20 C 0.16 2.79 7.34 44.51 0.33 3.12 16 21 N -0.45 -10.82 19.00 -42.74 -0.81 -11.63 16 22 N -0.33 -6.76 19.05 -43.27 -0.82 -7.58 16 23 C -0.14 -3.89 9.62 22.39 0.22 -3.67 16 24 H 0.07 3.44 8.14 -2.39 -0.02 3.42 16 25 H 0.07 3.44 8.14 -2.39 -0.02 3.43 16 26 H 0.06 2.63 8.04 -2.39 -0.02 2.61 16 27 H 0.06 2.59 8.04 -2.39 -0.02 2.57 16 28 H 0.13 3.42 8.06 -2.91 -0.02 3.39 16 29 H 0.15 2.63 8.06 -2.91 -0.02 2.61 16 30 H 0.14 3.23 6.24 -2.91 -0.02 3.21 16 31 H 0.42 4.92 8.85 -92.71 -0.82 4.10 16 32 H 0.42 4.29 8.85 -92.71 -0.82 3.47 16 33 H 0.17 1.59 6.03 -2.91 -0.02 1.57 16 34 H 0.20 -1.53 8.06 -2.91 -0.02 -1.56 16 35 H 0.20 -0.69 8.06 -2.91 -0.02 -0.72 16 36 H 0.13 3.31 8.06 -2.91 -0.02 3.29 16 Total: -1.00 -95.68 323.41 -1.34 -97.02 By element: Atomic # 1 Polarization: 33.28 SS G_CDS: -1.87 Total: 31.41 kcal Atomic # 6 Polarization: 29.22 SS G_CDS: 4.91 Total: 34.12 kcal Atomic # 7 Polarization: -37.52 SS G_CDS: -5.00 Total: -42.52 kcal Atomic # 8 Polarization: -120.65 SS G_CDS: 0.62 Total: -120.03 kcal Total: -95.68 -1.34 -97.02 kcal The number of atoms in the molecule is 36 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. REAL300013458590.mol2 37 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 139.149 kcal (2) G-P(sol) polarization free energy of solvation -95.678 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 43.471 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.344 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -97.023 kcal (6) G-S(sol) free energy of system = (1) + (5) 42.127 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.64 seconds