Wall clock time and date at job start Tue Jan 14 2020 14:02:35 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 1.21915 * 1 3 3 O 1.21918 * 120.00259 * 2 1 4 4 C 1.50703 * 119.99935 * 179.72124 * 2 1 3 5 5 C 1.52999 * 110.45643 * 121.15193 * 4 2 1 6 6 N 1.46500 * 109.47183 * 300.69911 * 5 4 2 7 7 C 1.34779 * 119.99970 * 179.97438 * 6 5 4 8 8 O 1.21587 * 120.00134 * 0.02562 * 7 6 5 9 9 N 1.34777 * 119.99817 * 180.02562 * 7 6 5 10 10 C 1.39942 * 120.00113 * 175.36553 * 9 7 6 11 11 C 1.38842 * 120.06869 * 35.33744 * 10 9 7 12 12 C 1.38138 * 119.93182 * 179.97438 * 11 10 9 13 13 C 1.38260 * 120.06808 * 0.02562 * 12 11 10 14 14 C 1.38309 * 120.13886 * 359.97438 * 13 12 11 15 Xx 1.81002 * 119.96284 * 179.97438 * 14 13 12 16 15 F 8.83839 * 119.78922 * 236.27636 * 6 1 2 17 16 F 1.61001 * 90.00120 * 315.00147 * 15 14 13 18 17 F 1.61001 * 89.99880 * 135.00147 * 15 14 13 19 18 F 1.61003 * 90.00257 * 45.00082 * 15 14 13 20 19 F 1.60996 * 90.00003 * 225.00160 * 15 14 13 21 20 C 1.38090 * 120.07001 * 359.69898 * 14 13 12 22 21 C 1.54512 * 110.51333 * 243.90447 * 4 2 1 23 22 C 1.54480 * 104.06252 * 118.64381 * 22 4 2 24 23 O 1.44427 * 104.80394 * 336.02504 * 23 22 4 25 24 C 1.44425 * 105.27586 * 40.50970 * 24 23 22 26 25 H 1.08999 * 109.47303 * 60.70346 * 5 4 2 27 26 H 1.09008 * 109.47268 * 180.70302 * 5 4 2 28 27 H 0.97005 * 120.00065 * 0.02562 * 6 5 4 29 28 H 0.97004 * 120.00254 * 355.36804 * 9 7 6 30 29 H 1.07999 * 120.03445 * 359.96163 * 11 10 9 31 30 H 1.07999 * 119.96888 * 180.02562 * 12 11 10 32 31 H 1.07995 * 119.92974 * 179.97438 * 13 12 11 33 32 H 1.08004 * 120.03508 * 179.97438 * 21 14 13 34 33 H 1.08995 * 110.50968 * 237.28705 * 22 4 2 35 34 H 1.08997 * 110.50594 * 0.02562 * 22 4 2 36 35 H 1.09004 * 110.37298 * 94.85061 * 23 22 4 37 36 H 1.08996 * 110.37179 * 217.19133 * 23 22 4 38 37 H 1.08999 * 110.37017 * 200.65693 * 25 24 23 39 38 H 1.09000 * 110.37139 * 78.32253 * 25 24 23 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 1.2191 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9726 -1.3051 0.0063 5 6 2.8822 -1.4034 -1.2200 6 7 2.0724 -1.3111 -2.4373 7 6 2.6641 -1.3736 -3.6467 8 8 3.8699 -1.5071 -3.7274 9 7 1.9191 -1.2881 -4.7666 10 6 2.5409 -1.2554 -6.0198 11 6 3.6971 -1.9912 -6.2422 12 6 4.3083 -1.9572 -7.4805 13 6 3.7700 -1.1911 -8.4979 14 6 2.6184 -0.4570 -8.2795 15 9 1.2956 1.4331 -10.8029 16 9 3.3878 1.0980 -9.9702 17 9 0.4486 -0.0082 -9.2589 18 9 2.1293 -0.6766 -10.6420 19 9 1.7072 1.7664 -8.5872 20 6 1.9989 -0.4921 -7.0458 21 6 2.7946 -1.4494 1.3067 22 6 2.2120 -2.7113 1.9810 23 8 0.8743 -2.8294 1.4494 24 6 0.9907 -2.4969 0.0488 25 1 3.6056 -0.5883 -1.2021 26 1 3.4094 -2.3574 -1.2059 27 1 1.1104 -1.2041 -2.3729 28 1 0.9518 -1.2493 -4.7039 29 1 4.1184 -2.5893 -5.4477 30 1 5.2074 -2.5296 -7.6543 31 1 4.2499 -1.1658 -9.4650 32 1 1.0999 0.0817 -6.8758 33 1 3.8505 -1.5921 1.0771 34 1 2.6556 -0.5770 1.9451 35 1 2.8032 -3.5888 1.7190 36 1 2.1804 -2.5831 3.0629 37 1 0.0209 -2.2040 -0.3535 38 1 1.3946 -3.3415 -0.5094 RHF calculation, no. of doubly occupied orbitals= 68 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013493730.mol2 39 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 14:02:35 Heat of formation + Delta-G solvation = 172.465754 kcal Electronic energy + Delta-G solvation = -34420.089766 eV Core-core repulsion = 28464.555342 eV Total energy + Delta-G solvation = -5955.534423 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 357.106 amu Computer time = 17.96 seconds Orbital eigenvalues (eV) -44.56196 -44.30883 -43.90281 -43.75869 -43.46109 -42.25344 -41.25391 -40.19970 -38.72962 -36.50918 -36.03596 -34.92570 -33.30381 -32.51216 -31.18835 -30.07812 -26.82693 -24.49681 -24.21490 -23.75115 -23.03475 -21.89710 -19.95556 -19.50581 -18.74864 -17.95777 -17.53546 -17.21872 -16.85424 -16.70861 -16.26556 -16.02956 -15.80149 -15.47787 -15.39126 -15.26773 -15.23201 -15.18022 -14.96838 -14.85078 -14.75487 -14.34801 -14.23157 -14.05864 -13.94969 -13.91064 -13.74031 -13.54273 -13.46223 -13.35269 -13.29523 -13.06242 -12.71390 -12.51052 -12.45556 -12.11804 -12.05158 -11.97536 -11.87642 -11.52123 -11.06890 -10.75566 -10.74807 -10.39386 -10.22111 -10.21669 -9.77712 -9.45933 -5.25415 -4.81150 -3.07916 -0.65373 -0.50446 1.15394 1.66986 2.09041 2.69173 2.84844 2.96380 3.09799 3.18512 3.31204 3.64865 3.66717 3.68635 3.79247 4.00011 4.09335 4.15460 4.22385 4.39843 4.44923 4.52997 4.70198 4.74116 4.78485 4.80040 4.84642 4.89757 4.90687 5.03087 5.12996 5.24552 5.25456 5.54309 5.91492 6.58526 7.12354 8.06168 8.37474 Molecular weight = 357.11amu Principal moments of inertia in cm(-1) A = 0.019346 B = 0.002348 C = 0.002235 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1446.959525 B =11924.081592 C =12525.691970 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.725 6.725 2 C 0.491 3.509 3 O -0.734 6.734 4 C -0.170 4.170 5 C 0.179 3.821 6 N -0.726 5.726 7 C 0.712 3.288 8 O -0.588 6.588 9 N -0.671 5.671 10 C 0.228 3.772 11 C -0.098 4.098 12 C -0.008 4.008 13 C -0.118 4.118 14 C 0.372 3.628 15 F -0.078 7.078 16 F -0.199 7.199 17 F -0.268 7.268 18 F -0.200 7.200 19 F -0.125 7.125 20 C -0.163 4.163 21 C -0.128 4.128 22 C 0.046 3.954 23 O -0.400 6.400 24 C 0.073 3.927 25 H 0.051 0.949 26 H 0.104 0.896 27 H 0.405 0.595 28 H 0.429 0.571 29 H 0.187 0.813 30 H 0.236 0.764 31 H 0.196 0.804 32 H 0.177 0.823 33 H 0.109 0.891 34 H 0.043 0.957 35 H 0.097 0.903 36 H 0.099 0.901 37 H 0.077 0.923 38 H 0.090 0.910 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.104 -14.934 -11.970 22.127 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 -0.643 6.643 2 C 0.329 3.671 3 O -0.652 6.652 4 C -0.173 4.173 5 C 0.055 3.945 6 N -0.378 5.378 7 C 0.413 3.587 8 O -0.467 6.467 9 N -0.319 5.319 10 C 0.130 3.870 11 C -0.118 4.118 12 C -0.025 4.025 13 C -0.136 4.136 14 C 0.366 3.634 15 F -0.078 7.078 16 F -0.198 7.198 17 F -0.266 7.266 18 F -0.199 7.199 19 F -0.124 7.124 20 C -0.183 4.183 21 C -0.166 4.166 22 C -0.030 4.030 23 O -0.320 6.320 24 C -0.004 4.004 25 H 0.070 0.930 26 H 0.122 0.878 27 H 0.239 0.761 28 H 0.268 0.732 29 H 0.204 0.796 30 H 0.252 0.748 31 H 0.212 0.788 32 H 0.194 0.806 33 H 0.127 0.873 34 H 0.062 0.938 35 H 0.115 0.885 36 H 0.117 0.883 37 H 0.096 0.904 38 H 0.108 0.892 Dipole moment (debyes) X Y Z Total from point charges 11.761 -14.774 -11.709 22.219 hybrid contribution -1.992 1.802 -0.812 2.806 sum 9.768 -12.972 -12.522 20.506 Atomic orbital electron populations 1.90602 1.19746 1.90971 1.62939 1.18674 0.85854 0.87608 0.74942 1.90620 1.74466 1.36851 1.63286 1.23151 0.97987 0.99141 0.97009 1.21023 0.91470 1.02400 0.79625 1.45180 1.11834 1.76451 1.04371 1.15715 0.85010 0.77734 0.80274 1.90886 1.12411 1.57480 1.85913 1.42535 1.11451 1.75926 1.01961 1.17021 0.94705 0.92621 0.82681 1.22304 0.93109 0.96858 0.99506 1.21918 0.99816 0.94258 0.86536 1.22328 0.92646 0.93219 1.05413 1.26896 0.87918 0.88301 0.60268 1.99964 1.91148 1.26466 1.90204 1.99932 1.60647 1.85978 1.73229 1.99925 1.81792 1.45737 1.99171 1.99912 1.91039 1.33814 1.95147 1.99949 1.27900 1.91565 1.93007 1.21280 1.06932 1.02473 0.87646 1.22753 1.00897 0.98834 0.94145 1.23646 0.83075 0.96627 0.99630 1.89058 1.29365 1.90078 1.23451 1.23333 0.99777 0.94110 0.83133 0.93008 0.87843 0.76063 0.73155 0.79643 0.74794 0.78751 0.80593 0.87309 0.93839 0.88497 0.88252 0.90449 0.89220 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 325. 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 -0.72 -47.05 16.34 19.07 0.31 -46.74 16 2 C 0.49 28.58 5.84 71.24 0.42 29.00 16 3 O -0.73 -48.83 17.83 19.06 0.34 -48.49 16 4 C -0.17 -6.89 0.67 -51.91 -0.03 -6.93 16 5 C 0.18 5.95 4.23 86.38 0.37 6.31 16 6 N -0.73 -21.76 5.13 -478.52 -2.45 -24.21 16 7 C 0.71 18.02 8.41 179.05 1.51 19.52 16 8 O -0.59 -16.33 13.79 -3.99 -0.06 -16.38 16 9 N -0.67 -11.98 5.34 -317.18 -1.69 -13.67 16 10 C 0.23 3.43 6.29 38.15 0.24 3.67 16 11 C -0.10 -0.98 8.70 22.39 0.19 -0.78 16 12 C -0.01 -0.03 10.04 22.25 0.22 0.19 16 13 C -0.12 -1.18 8.62 22.29 0.19 -0.99 16 14 C 0.37 7.11 4.82 22.25 0.11 7.22 16 15 F -0.08 -2.93 16.65 44.97 0.75 -2.18 16 16 F -0.20 -6.10 15.31 44.97 0.69 -5.41 16 17 F -0.27 -9.19 15.30 44.97 0.69 -8.50 16 18 F -0.20 -6.17 15.30 44.97 0.69 -5.48 16 19 F -0.13 -4.15 15.32 44.97 0.69 -3.46 16 20 C -0.16 -2.81 8.54 22.39 0.19 -2.62 16 21 C -0.13 -4.48 6.35 31.61 0.20 -4.28 16 22 C 0.05 1.34 7.63 72.49 0.55 1.89 16 23 O -0.40 -15.18 11.65 -148.98 -1.74 -16.92 16 24 C 0.07 2.64 6.06 72.49 0.44 3.07 16 25 H 0.05 2.00 8.13 -2.39 -0.02 1.98 16 26 H 0.10 2.65 8.12 -2.38 -0.02 2.63 16 27 H 0.40 12.63 7.80 -92.70 -0.72 11.91 16 28 H 0.43 6.01 8.84 -92.71 -0.82 5.19 16 29 H 0.19 1.96 6.24 -2.91 -0.02 1.94 16 30 H 0.24 -1.44 8.06 -2.91 -0.02 -1.47 16 31 H 0.20 1.45 7.39 -2.91 -0.02 1.43 16 32 H 0.18 3.26 7.39 -2.91 -0.02 3.24 16 33 H 0.11 2.97 7.74 -2.39 -0.02 2.95 16 34 H 0.04 1.82 7.72 -2.39 -0.02 1.80 16 35 H 0.10 2.00 8.14 -2.39 -0.02 1.98 16 36 H 0.10 2.56 8.14 -2.39 -0.02 2.54 16 37 H 0.08 3.20 6.89 -2.39 -0.02 3.19 16 38 H 0.09 2.42 7.85 -2.39 -0.02 2.40 16 Total: -1.00 -95.47 342.61 1.03 -94.44 By element: Atomic # 1 Polarization: 43.48 SS G_CDS: -1.78 Total: 41.71 kcal Atomic # 6 Polarization: 50.70 SS G_CDS: 4.59 Total: 55.29 kcal Atomic # 7 Polarization: -33.74 SS G_CDS: -4.15 Total: -37.89 kcal Atomic # 8 Polarization: -127.38 SS G_CDS: -1.14 Total: -128.52 kcal Atomic # 9 Polarization: -28.53 SS G_CDS: 3.50 Total: -25.03 kcal Total: -95.47 1.03 -94.44 kcal The number of atoms in the molecule is 38 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. REAL300013493730.mol2 39 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 266.907 kcal (2) G-P(sol) polarization free energy of solvation -95.474 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 171.433 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.032 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -94.442 kcal (6) G-S(sol) free energy of system = (1) + (5) 172.466 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.97 seconds