Wall clock time and date at job start Fri Jan 17 2020 00:52:52 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 N 1.46906 * 1 3 3 C 1.46897 * 110.99814 * 2 1 4 4 C 1.50694 * 109.47330 * 293.95439 * 3 2 1 5 5 C 1.34521 * 125.78949 * 90.28430 * 4 3 2 6 6 C 1.41387 * 106.83758 * 180.02562 * 5 4 3 7 7 C 1.34509 * 106.84131 * 359.97438 * 6 5 4 8 8 C 1.50700 * 125.78634 * 180.02562 * 7 6 5 9 9 C 1.52997 * 109.46948 * 90.00285 * 8 7 6 10 10 C 1.50700 * 109.47457 * 179.97438 * 9 8 7 11 11 O 1.21932 * 119.99858 * 0.02562 * 10 9 8 12 12 O 1.21916 * 120.00368 * 179.97438 * 10 9 8 13 13 O 1.34295 * 108.42200 * 359.74104 * 7 6 5 14 14 C 1.46905 * 110.99995 * 123.95456 * 2 1 3 15 15 C 1.50695 * 109.46944 * 66.04457 * 14 2 1 16 16 C 1.38211 * 120.00463 * 270.27282 * 15 14 2 17 17 C 1.38253 * 120.00479 * 180.02562 * 16 15 14 18 18 C 1.38222 * 119.99520 * 359.97295 * 17 16 15 19 19 C 1.38250 * 120.00414 * 359.97438 * 18 17 16 20 Xx 1.80997 * 120.00205 * 179.97438 * 19 18 17 21 20 F 7.25783 * 112.90567 * 192.94748 * 2 1 3 22 21 F 1.61001 * 89.99860 * 314.99951 * 20 19 18 23 22 F 1.61002 * 90.00359 * 135.00229 * 20 19 18 24 23 F 1.60994 * 90.00195 * 44.99978 * 20 19 18 25 24 F 1.61004 * 89.99985 * 225.00284 * 20 19 18 26 25 C 1.38213 * 119.99638 * 359.81510 * 19 18 17 27 26 H 1.08992 * 109.47459 * 59.99744 * 1 2 3 28 27 H 1.09004 * 109.47040 * 179.97438 * 1 2 3 29 28 H 1.09000 * 109.47033 * 299.99847 * 1 2 3 30 29 H 1.09009 * 109.47296 * 53.95365 * 3 2 1 31 30 H 1.09002 * 109.47055 * 173.95064 * 3 2 1 32 31 H 1.08000 * 126.57893 * 359.96189 * 5 4 3 33 32 H 1.08006 * 126.57263 * 179.97438 * 6 5 4 34 33 H 1.08997 * 109.47358 * 210.00035 * 8 7 6 35 34 H 1.08999 * 109.47299 * 330.00479 * 8 7 6 36 35 H 1.09007 * 109.47351 * 299.99737 * 9 8 7 37 36 H 1.08996 * 109.47669 * 59.99842 * 9 8 7 38 37 H 1.09002 * 109.46783 * 186.04686 * 14 2 1 39 38 H 1.09005 * 109.46676 * 306.04728 * 14 2 1 40 39 H 1.08005 * 119.99440 * 359.97438 * 16 15 14 41 40 H 1.07997 * 120.00444 * 179.97438 * 17 16 15 42 41 H 1.08001 * 119.99552 * 179.97438 * 18 17 16 43 42 H 1.08010 * 119.99989 * 179.97438 * 26 19 18 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 7 1.4691 0.0000 0.0000 3 6 1.9954 1.3714 0.0000 4 6 1.6369 2.0471 -1.2984 5 6 0.5213 2.7617 -1.5315 6 6 0.5936 3.2085 -2.8710 7 6 1.7492 2.7408 -3.3760 8 6 2.2540 2.9672 -4.7778 9 6 3.1003 4.2412 -4.8155 10 6 3.6056 4.4673 -6.2172 11 8 3.3153 3.6824 -7.1039 12 8 4.3039 5.4355 -6.4647 13 8 2.3798 2.0432 -2.4172 14 6 1.9955 -0.7660 1.1376 15 6 1.6370 -2.2204 0.9729 16 6 0.4487 -2.7021 1.4889 17 6 0.1200 -4.0365 1.3382 18 6 0.9795 -4.8888 0.6709 19 6 2.1676 -4.4068 0.1537 20 9 4.2939 -6.5156 -1.4979 21 9 3.0969 -6.6258 0.4369 22 9 3.4900 -4.4203 -1.8760 23 9 2.0482 -6.1476 -1.5266 24 9 4.5387 -4.8986 0.0876 25 6 2.4941 -3.0719 0.3006 26 1 -0.3634 0.5138 -0.8899 27 1 -0.3633 -1.0277 -0.0005 28 1 -0.3633 0.5138 0.8900 29 1 1.5611 1.9274 0.8310 30 1 3.0797 1.3444 0.1083 31 1 -0.2769 2.9558 -0.8304 32 1 -0.1387 3.8100 -3.3891 33 1 2.8627 2.1174 -5.0864 34 1 1.4074 3.0731 -5.4561 35 1 2.4915 5.0911 -4.5069 36 1 3.9469 4.1353 -4.1372 37 1 3.0798 -0.6611 1.1756 38 1 1.5611 -0.3872 2.0628 39 1 -0.2226 -2.0361 2.0107 40 1 -0.8083 -4.4129 1.7419 41 1 0.7230 -5.9313 0.5535 42 1 3.4225 -2.6954 -0.1031 RHF calculation, no. of doubly occupied orbitals= 70 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018534628.mol2 43 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 00:52:52 Heat of formation + Delta-G solvation = 253.490290 kcal Electronic energy + Delta-G solvation = -34752.650413 eV Core-core repulsion = 28900.973820 eV Total energy + Delta-G solvation = -5851.676592 eV No. of doubly occupied orbitals = 70 Molecular weight (most abundant/longest-lived isotopes) = 366.127 amu Computer time = 33.35 seconds Orbital eigenvalues (eV) -44.61924 -44.32829 -43.96374 -43.74519 -43.53806 -43.50824 -41.26504 -39.77607 -38.43353 -35.28344 -34.65213 -34.08989 -33.15070 -32.39749 -30.58758 -28.46786 -27.60079 -25.18022 -23.93483 -23.27761 -22.60340 -21.96101 -20.99152 -20.11756 -18.16994 -17.68655 -17.41764 -17.17555 -16.64515 -16.52458 -16.38485 -15.94913 -15.79921 -15.71127 -15.38801 -15.26804 -15.17472 -14.91834 -14.78472 -14.77298 -14.41020 -14.33781 -14.20228 -14.09050 -14.02300 -13.98113 -13.69020 -13.58886 -13.54443 -13.40092 -13.23350 -13.22421 -13.14851 -12.99412 -12.92563 -12.54559 -12.53627 -12.39876 -12.34446 -12.09098 -11.98573 -11.12342 -10.77480 -10.67442 -10.57067 -10.46399 -10.36601 -9.78280 -9.38898 -9.10155 -5.30093 -4.84320 -2.93750 -0.62492 -0.41162 0.75079 1.66193 1.94292 2.03039 2.74577 2.93619 2.98403 3.14159 3.50260 3.56767 3.61972 3.69613 3.89619 3.93679 4.14922 4.15977 4.24903 4.25769 4.30522 4.37109 4.42175 4.48209 4.61616 4.64602 4.72567 4.74662 4.78132 4.80123 4.85366 4.95852 4.97707 5.06827 5.13888 5.18150 5.19951 5.25170 5.68525 5.90646 6.03569 6.33021 7.90338 8.21885 Molecular weight = 366.13amu Principal moments of inertia in cm(-1) A = 0.010186 B = 0.002314 C = 0.002000 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2748.236778 B =12096.590167 C =13997.368415 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.008 3.992 2 N -0.565 5.565 3 C 0.142 3.858 4 C -0.022 4.022 5 C -0.192 4.192 6 C -0.216 4.216 7 C -0.020 4.020 8 C -0.011 4.011 9 C -0.155 4.155 10 C 0.468 3.532 11 O -0.728 6.728 12 O -0.746 6.746 13 O -0.193 6.193 14 C 0.091 3.909 15 C -0.018 4.018 16 C -0.073 4.073 17 C -0.035 4.035 18 C -0.118 4.118 19 C 0.341 3.659 20 F -0.083 7.083 21 F -0.199 7.199 22 F -0.266 7.266 23 F -0.215 7.215 24 F -0.120 7.120 25 C -0.112 4.112 26 H 0.053 0.947 27 H 0.084 0.916 28 H 0.066 0.934 29 H 0.108 0.892 30 H 0.094 0.906 31 H 0.181 0.819 32 H 0.156 0.844 33 H 0.057 0.943 34 H 0.090 0.910 35 H 0.083 0.917 36 H 0.070 0.930 37 H 0.099 0.901 38 H 0.113 0.887 39 H 0.212 0.788 40 H 0.227 0.773 41 H 0.181 0.819 42 H 0.161 0.839 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -18.562 -17.342 37.200 45.046 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 -0.139 4.139 2 N -0.290 5.290 3 C 0.016 3.984 4 C -0.072 4.072 5 C -0.211 4.211 6 C -0.235 4.235 7 C -0.070 4.070 8 C -0.048 4.048 9 C -0.194 4.194 10 C 0.308 3.692 11 O -0.646 6.646 12 O -0.665 6.665 13 O -0.091 6.091 14 C -0.035 4.035 15 C -0.018 4.018 16 C -0.090 4.090 17 C -0.051 4.051 18 C -0.135 4.135 19 C 0.337 3.663 20 F -0.083 7.083 21 F -0.198 7.198 22 F -0.264 7.264 23 F -0.214 7.214 24 F -0.119 7.119 25 C -0.130 4.130 26 H 0.072 0.928 27 H 0.103 0.897 28 H 0.085 0.915 29 H 0.126 0.874 30 H 0.113 0.887 31 H 0.198 0.802 32 H 0.173 0.827 33 H 0.076 0.924 34 H 0.108 0.892 35 H 0.102 0.898 36 H 0.088 0.912 37 H 0.118 0.882 38 H 0.131 0.869 39 H 0.229 0.771 40 H 0.244 0.756 41 H 0.198 0.802 42 H 0.178 0.822 Dipole moment (debyes) X Y Z Total from point charges -18.003 -17.618 36.388 44.256 hybrid contribution 1.305 -0.496 -1.111 1.784 sum -16.698 -18.114 35.277 43.028 Atomic orbital electron populations 1.22695 0.85410 1.03469 1.02316 1.61702 1.10175 1.13074 1.44097 1.20562 1.02134 0.87516 0.88217 1.22907 0.92505 1.03163 0.88603 1.21799 1.00057 1.02831 0.96458 1.21840 0.98579 1.06165 0.96947 1.22481 0.94484 0.99019 0.91031 1.19611 1.00022 0.97316 0.87895 1.22176 1.00103 0.98279 0.98888 1.19285 0.78864 0.82147 0.88948 1.90573 1.68373 1.53857 1.51760 1.90575 1.49631 1.39097 1.87215 1.83966 1.45840 1.58953 1.20296 1.21312 1.02898 0.85767 0.93559 1.20141 0.92272 0.94662 0.94769 1.22357 0.94710 0.96583 0.95400 1.22098 0.98210 0.90697 0.94123 1.22327 0.87319 1.06266 0.97610 1.27572 0.75917 0.72623 0.90204 1.99963 1.25644 1.83420 1.99251 1.99933 1.57031 1.63575 1.99221 1.99929 1.72975 1.85898 1.67648 1.99914 1.29165 1.93750 1.98588 1.99949 1.94445 1.54574 1.62944 1.21861 1.04661 0.86334 1.00170 0.92815 0.89745 0.91546 0.87417 0.88721 0.80195 0.82659 0.92401 0.89166 0.89818 0.91173 0.88239 0.86911 0.77112 0.75620 0.80159 0.82164 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 517. 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 0.01 0.04 8.91 127.69 1.14 1.18 16 2 N -0.57 -5.01 4.74 -931.63 -4.42 -9.43 16 3 C 0.14 1.64 5.50 85.56 0.47 2.11 16 4 C -0.02 -0.50 6.21 24.83 0.15 -0.35 16 5 C -0.19 -4.13 9.42 22.19 0.21 -3.92 16 6 C -0.22 -6.40 10.81 22.19 0.24 -6.16 16 7 C -0.02 -0.74 6.57 24.83 0.16 -0.58 16 8 C -0.01 -0.50 5.04 29.85 0.15 -0.35 16 9 C -0.16 -8.07 5.76 29.85 0.17 -7.90 16 10 C 0.47 32.25 8.05 71.24 0.57 32.82 16 11 O -0.73 -53.77 16.88 19.02 0.32 -53.45 16 12 O -0.75 -56.73 18.00 19.07 0.34 -56.39 16 13 O -0.19 -6.66 10.65 -2.41 -0.03 -6.69 16 14 C 0.09 0.11 5.12 85.55 0.44 0.54 16 15 C -0.02 -0.04 4.90 -19.87 -0.10 -0.13 16 16 C -0.07 0.43 7.89 22.27 0.18 0.60 16 17 C -0.03 0.19 10.05 22.27 0.22 0.41 16 18 C -0.12 -0.67 8.62 22.27 0.19 -0.48 16 19 C 0.34 5.33 4.82 22.27 0.11 5.44 16 20 F -0.08 -3.18 16.66 44.97 0.75 -2.43 16 21 F -0.20 -5.69 15.32 44.97 0.69 -5.00 16 22 F -0.27 -9.84 15.30 44.97 0.69 -9.15 16 23 F -0.22 -7.01 15.31 44.97 0.69 -6.32 16 24 F -0.12 -3.62 15.32 44.97 0.69 -2.93 16 25 C -0.11 -1.29 8.28 22.27 0.18 -1.11 16 26 H 0.05 0.62 6.33 -2.39 -0.02 0.60 16 27 H 0.08 0.13 5.87 -2.38 -0.01 0.11 16 28 H 0.07 -0.10 8.14 -2.39 -0.02 -0.12 16 29 H 0.11 0.45 8.12 -2.38 -0.02 0.43 16 30 H 0.09 1.12 7.93 -2.39 -0.02 1.10 16 31 H 0.18 2.33 8.06 -2.91 -0.02 2.31 16 32 H 0.16 4.15 8.06 -2.91 -0.02 4.12 16 33 H 0.06 2.82 8.10 -2.39 -0.02 2.80 16 34 H 0.09 4.07 8.10 -2.39 -0.02 4.05 16 35 H 0.08 3.97 8.14 -2.38 -0.02 3.95 16 36 H 0.07 3.50 8.14 -2.39 -0.02 3.48 16 37 H 0.10 0.21 7.88 -2.39 -0.02 0.19 16 38 H 0.11 -0.76 8.07 -2.38 -0.02 -0.78 16 39 H 0.21 -3.05 7.96 -2.91 -0.02 -3.08 16 40 H 0.23 -3.30 8.06 -2.91 -0.02 -3.32 16 41 H 0.18 1.03 7.40 -2.91 -0.02 1.01 16 42 H 0.16 2.53 7.40 -2.91 -0.02 2.51 16 Total: -1.00 -114.17 375.88 3.88 -110.29 By element: Atomic # 1 Polarization: 19.70 SS G_CDS: -0.34 Total: 19.36 kcal Atomic # 6 Polarization: 17.64 SS G_CDS: 4.49 Total: 22.14 kcal Atomic # 7 Polarization: -5.01 SS G_CDS: -4.42 Total: -9.43 kcal Atomic # 8 Polarization: -117.17 SS G_CDS: 0.64 Total: -116.53 kcal Atomic # 9 Polarization: -29.34 SS G_CDS: 3.50 Total: -25.83 kcal Total: -114.17 3.88 -110.29 kcal The number of atoms in the molecule is 42 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. REAL300018534628.mol2 43 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 363.782 kcal (2) G-P(sol) polarization free energy of solvation -114.169 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 249.613 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.878 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -110.292 kcal (6) G-S(sol) free energy of system = (1) + (5) 253.490 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 33.35 seconds