Wall clock time and date at job start Thu Jan 16 2020 19:26:36 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 C 2 2 C 1.52994 * 1 3 3 C 1.52998 * 109.47357 * 2 1 4 4 C 1.53008 * 109.46948 * 184.99825 * 3 2 1 5 5 N 1.46500 * 109.46907 * 180.02562 * 4 3 2 6 6 C 1.34770 * 119.99895 * 180.02562 * 5 4 3 7 7 O 1.21282 * 120.00200 * 359.97438 * 6 5 4 8 8 C 1.50698 * 120.00122 * 179.97438 * 6 5 4 9 Xx 1.81002 * 109.47414 * 179.97438 * 8 6 5 10 9 F 8.97936 * 149.72869 * 353.55143 * 2 1 3 11 10 F 1.60995 * 90.00127 * 135.00310 * 9 8 6 12 11 F 1.61001 * 89.99818 * 315.00022 * 9 8 6 13 12 F 1.61001 * 89.99955 * 225.00206 * 9 8 6 14 13 F 1.60996 * 89.99644 * 44.99985 * 9 8 6 15 14 N 1.46506 * 109.47183 * 120.00370 * 2 1 3 16 15 C 1.46504 * 119.99658 * 300.00022 * 15 2 1 17 16 C 1.34773 * 120.00124 * 119.99294 * 15 2 1 18 17 O 1.21601 * 120.00032 * 5.42072 * 17 15 2 19 18 C 1.47510 * 119.99937 * 185.41373 * 17 15 2 20 19 N 1.31170 * 122.58041 * 6.21208 * 19 17 15 21 20 S 1.56192 * 108.93814 * 179.97438 * 20 19 17 22 21 N 1.69349 * 97.40025 * 359.97438 * 21 20 19 23 22 C 1.30932 * 106.29255 * 359.74954 * 22 21 20 24 23 O 1.35797 * 123.73257 * 179.97438 * 23 22 21 25 24 H 1.09000 * 109.47864 * 179.97438 * 1 2 3 26 25 H 1.09004 * 109.47097 * 300.00104 * 1 2 3 27 26 H 1.09004 * 109.47469 * 59.99247 * 1 2 3 28 27 H 1.09004 * 109.47097 * 239.99896 * 2 1 3 29 28 H 1.08995 * 109.47388 * 305.00072 * 3 2 1 30 29 H 1.09000 * 109.46891 * 65.00741 * 3 2 1 31 30 H 1.08995 * 109.47278 * 300.00315 * 4 3 2 32 31 H 1.08991 * 109.46664 * 60.00535 * 4 3 2 33 32 H 0.97001 * 119.99667 * 359.97438 * 5 4 3 34 33 H 1.09001 * 109.47564 * 299.99937 * 8 6 5 35 34 H 1.09005 * 109.46984 * 59.99583 * 8 6 5 36 35 H 1.09000 * 109.47103 * 95.31534 * 16 15 2 37 36 H 1.08996 * 109.46483 * 215.31585 * 16 15 2 38 37 H 1.08995 * 109.46709 * 335.31238 * 16 15 2 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 1.5299 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 3.5649 1.4442 -0.1257 5 7 4.0533 2.8254 -0.1251 6 6 5.3741 3.0730 -0.2272 7 8 6.1584 2.1525 -0.3191 8 6 5.8766 4.4938 -0.2271 9 9 9.2849 4.4978 -0.5084 10 9 7.5885 5.6670 -1.4766 11 9 7.7725 3.3249 0.7254 12 9 7.7753 5.6008 0.7916 13 9 7.5856 3.3911 -1.5428 14 7 2.0183 -0.6907 1.1962 15 6 1.6643 -0.1902 2.5268 16 6 2.7930 -1.7866 1.0725 17 8 3.1682 -2.1450 -0.0273 18 6 3.1860 -2.5511 2.2712 19 7 2.7160 -2.2823 3.4659 20 16 3.3392 -3.2810 4.4924 21 7 4.2918 -4.1534 3.3971 22 6 4.0804 -3.6198 2.2203 23 8 4.6741 -4.0527 1.0783 24 1 -0.3635 -1.0276 -0.0005 25 1 -0.3633 0.5139 0.8900 26 1 -0.3634 0.5140 -0.8899 27 1 1.8933 -0.5139 -0.8900 28 1 1.6054 1.9815 -0.8417 29 1 1.7517 1.9297 0.9314 30 1 3.9995 0.9051 0.7161 31 1 3.8531 0.9569 -1.0570 32 1 3.4260 3.5616 -0.0519 33 1 5.4418 5.0331 -1.0687 34 1 5.5884 4.9810 0.7044 35 1 0.7910 -0.7275 2.8966 36 1 2.5014 -0.3450 3.2076 37 1 1.4374 0.8741 2.4660 RHF calculation, no. of doubly occupied orbitals= 67 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300033231762.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:26:36 Heat of formation + Delta-G solvation = 232.349010 kcal Electronic energy + Delta-G solvation = -33967.840174 eV Core-core repulsion = 28109.036002 eV Total energy + Delta-G solvation = -5858.804172 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 365.084 amu Computer time = 16.08 seconds Orbital eigenvalues (eV) -44.28390 -44.12370 -43.93853 -43.85511 -43.23220 -41.64504 -41.20712 -39.70056 -37.84172 -36.39146 -34.93375 -33.47233 -32.22390 -31.58167 -29.19770 -28.00581 -27.07281 -24.54536 -23.09116 -22.27836 -20.95997 -20.09755 -19.70307 -18.89803 -17.95914 -17.62098 -17.43822 -17.21590 -16.84591 -15.80650 -15.63457 -15.55800 -15.26011 -14.99854 -14.84311 -14.68569 -14.58774 -14.55522 -14.32532 -14.08703 -14.04564 -13.96021 -13.81019 -13.78949 -13.64188 -13.63119 -13.46275 -13.38613 -13.19015 -13.18630 -12.84937 -12.57126 -12.44244 -12.42155 -12.17956 -12.14889 -11.72607 -11.66622 -11.56614 -11.11496 -11.09150 -10.93002 -10.57485 -10.56467 -9.90575 -9.65608 -8.57918 -5.04322 -4.57503 -2.82471 -0.42795 0.77231 0.84864 1.09845 1.30889 1.55495 2.04754 2.47702 2.81860 3.05161 3.17652 3.62607 3.78699 3.90174 4.02522 4.04729 4.33917 4.40115 4.43931 4.60707 4.62411 4.75401 4.81085 4.89342 4.93741 5.08548 5.09943 5.24554 5.38373 5.77661 5.93359 6.12870 6.41246 6.70213 7.07878 7.22645 Molecular weight = 365.08amu Principal moments of inertia in cm(-1) A = 0.011641 B = 0.002800 C = 0.002519 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2404.664932 B = 9995.981623 C =11114.251496 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.147 4.147 2 C 0.126 3.874 3 C -0.120 4.120 4 C 0.122 3.878 5 N -0.672 5.672 6 C 0.450 3.550 7 O -0.523 6.523 8 C 0.384 3.616 9 F -0.243 7.243 10 F -0.182 7.182 11 F -0.139 7.139 12 F -0.183 7.183 13 F -0.136 7.136 14 N -0.593 5.593 15 C 0.088 3.912 16 C 0.594 3.406 17 O -0.560 6.560 18 C -0.085 4.085 19 N -0.449 5.449 20 S 0.492 5.508 21 N -0.647 5.647 22 C 0.352 3.648 23 O -0.736 6.736 24 H 0.034 0.966 25 H 0.086 0.914 26 H 0.099 0.901 27 H 0.068 0.932 28 H 0.133 0.867 29 H 0.116 0.884 30 H 0.036 0.964 31 H 0.049 0.951 32 H 0.440 0.560 33 H 0.259 0.741 34 H 0.256 0.744 35 H 0.059 0.941 36 H 0.063 0.937 37 H 0.114 0.886 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -18.206 28.832 0.692 34.106 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 -0.205 4.205 2 C 0.023 3.977 3 C -0.158 4.158 4 C -0.001 4.001 5 N -0.329 5.329 6 C 0.234 3.766 7 O -0.399 6.399 8 C 0.341 3.659 9 F -0.243 7.243 10 F -0.181 7.181 11 F -0.137 7.137 12 F -0.182 7.182 13 F -0.135 7.135 14 N -0.327 5.327 15 C -0.054 4.054 16 C 0.378 3.622 17 O -0.437 6.437 18 C -0.273 4.273 19 N -0.298 5.298 20 S 0.532 5.468 21 N -0.520 5.520 22 C 0.136 3.864 23 O -0.649 6.649 24 H 0.053 0.947 25 H 0.105 0.895 26 H 0.118 0.882 27 H 0.086 0.914 28 H 0.151 0.849 29 H 0.134 0.866 30 H 0.054 0.946 31 H 0.067 0.933 32 H 0.282 0.718 33 H 0.275 0.725 34 H 0.272 0.728 35 H 0.077 0.923 36 H 0.081 0.919 37 H 0.132 0.868 Dipole moment (debyes) X Y Z Total from point charges -17.492 27.548 1.521 32.668 hybrid contribution 1.467 -0.724 -1.652 2.325 sum -16.025 26.825 -0.132 31.247 Atomic orbital electron populations 1.22056 0.91375 1.02094 1.04958 1.21332 0.96296 0.92922 0.87179 1.22183 0.90561 0.95643 1.07441 1.21390 0.96660 0.80876 1.01162 1.45378 1.04081 1.10555 1.72893 1.21078 0.84611 0.91533 0.79420 1.91148 1.55492 1.46317 1.46979 1.32597 0.19108 0.96452 1.17718 1.99999 1.99060 1.25266 1.99969 1.99916 1.93988 1.27333 1.96872 1.99924 1.90215 1.25861 1.97732 1.99916 1.94980 1.29399 1.93899 1.99923 1.89376 1.26919 1.97284 1.47813 1.49280 1.26112 1.09542 1.22068 1.01377 1.00524 0.81431 1.17126 0.78573 0.80861 0.85618 1.90769 1.55774 1.69626 1.27563 1.22611 1.07221 1.04470 0.93021 1.72570 1.25218 1.26251 1.05745 1.81045 1.29715 1.15732 1.20342 1.77074 1.34642 1.34436 1.05845 1.21256 0.87867 0.87484 0.89840 1.93848 1.65235 1.76579 1.29232 0.94721 0.89513 0.88226 0.91400 0.84911 0.86613 0.94577 0.93296 0.71825 0.72535 0.72819 0.92282 0.91868 0.86762 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 328. 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 -0.15 -1.91 9.19 71.98 0.66 -1.25 16 2 C 0.13 2.55 2.63 44.99 0.12 2.67 16 3 C -0.12 -0.96 4.75 30.60 0.15 -0.82 16 4 C 0.12 2.10 5.56 86.38 0.48 2.58 16 5 N -0.67 -3.02 5.56 -463.07 -2.57 -5.60 16 6 C 0.45 5.50 7.15 87.66 0.63 6.13 16 7 O -0.52 -16.30 12.46 -3.04 -0.04 -16.34 16 8 C 0.38 0.44 5.47 71.24 0.39 0.82 16 9 F -0.24 -10.13 16.66 44.97 0.75 -9.38 16 10 F -0.18 -4.23 15.87 44.97 0.71 -3.52 16 11 F -0.14 -4.77 13.71 44.97 0.62 -4.15 16 12 F -0.18 -4.35 15.87 44.97 0.71 -3.64 16 13 F -0.14 -4.56 13.71 44.97 0.62 -3.94 16 14 N -0.59 -17.96 2.21 -826.37 -1.83 -19.79 16 15 C 0.09 1.94 8.22 127.77 1.05 2.99 16 16 C 0.59 28.54 7.65 86.69 0.66 29.21 16 17 O -0.56 -32.56 15.08 13.29 0.20 -32.36 16 18 C -0.09 -4.50 6.45 41.98 0.27 -4.23 16 19 N -0.45 -18.91 7.65 -77.91 -0.60 -19.50 16 20 S 0.49 20.55 24.20 -56.49 -1.37 19.18 16 21 N -0.65 -38.27 12.18 -177.20 -2.16 -40.43 16 22 C 0.35 23.12 8.18 85.12 0.70 23.82 16 23 O -0.74 -58.25 17.66 -73.95 -1.31 -59.56 16 24 H 0.03 0.67 8.14 -2.39 -0.02 0.65 16 25 H 0.09 0.69 7.67 -2.38 -0.02 0.67 16 26 H 0.10 0.69 8.14 -2.38 -0.02 0.67 16 27 H 0.07 1.94 6.91 -2.38 -0.02 1.92 16 28 H 0.13 -0.06 8.14 -2.39 -0.02 -0.08 16 29 H 0.12 0.15 6.50 -2.39 -0.02 0.13 16 30 H 0.04 1.00 7.75 -2.39 -0.02 0.98 16 31 H 0.05 1.22 8.14 -2.39 -0.02 1.20 16 32 H 0.44 -4.31 8.47 -92.71 -0.79 -5.10 16 33 H 0.26 -3.47 7.65 -2.39 -0.02 -3.48 16 34 H 0.26 -3.27 7.65 -2.38 -0.02 -3.29 16 35 H 0.06 1.29 8.07 -2.39 -0.02 1.27 16 36 H 0.06 1.76 5.85 -2.39 -0.01 1.75 16 37 H 0.11 1.16 6.36 -2.39 -0.02 1.15 16 Total: -1.00 -136.50 343.53 -2.17 -138.67 By element: Atomic # 1 Polarization: -0.55 SS G_CDS: -1.02 Total: -1.56 kcal Atomic # 6 Polarization: 56.81 SS G_CDS: 5.10 Total: 61.91 kcal Atomic # 7 Polarization: -78.16 SS G_CDS: -7.16 Total: -85.32 kcal Atomic # 8 Polarization: -107.12 SS G_CDS: -1.14 Total: -108.26 kcal Atomic # 9 Polarization: -28.04 SS G_CDS: 3.41 Total: -24.63 kcal Atomic # 16 Polarization: 20.55 SS G_CDS: -1.37 Total: 19.18 kcal Total: -136.50 -2.17 -138.67 kcal The number of atoms in the molecule is 37 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. REAL300033231762.mol2 38 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 371.024 kcal (2) G-P(sol) polarization free energy of solvation -136.504 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 234.520 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.171 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -138.675 kcal (6) G-S(sol) free energy of system = (1) + (5) 232.349 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.08 seconds