Wall clock time and date at job start Tue Jan 14 2020 14:00:34 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21925 * 1 3 3 O 1.21917 * 120.00352 * 2 1 4 4 C 1.50700 * 119.99823 * 179.72578 * 2 1 3 5 5 C 1.53004 * 109.47325 * 359.97438 * 4 2 1 6 6 C 1.53040 * 109.45989 * 64.93205 * 5 4 2 7 7 C 1.53187 * 109.31385 * 181.38975 * 6 5 4 8 8 N 1.46928 * 108.77331 * 305.36097 * 7 6 5 9 9 C 1.34777 * 120.63330 * 233.63196 * 8 7 6 10 10 O 1.21591 * 119.99881 * 355.50234 * 9 8 7 11 11 N 1.34771 * 120.00003 * 175.50299 * 9 8 7 12 12 C 1.39946 * 120.00151 * 187.08516 * 11 9 8 13 13 C 1.38844 * 120.06408 * 33.57215 * 12 11 9 14 14 C 1.38136 * 119.92727 * 179.97438 * 13 12 11 15 15 C 1.38256 * 120.07159 * 0.02562 * 14 13 12 16 16 C 1.38302 * 120.14245 * 359.97438 * 15 14 13 17 Xx 1.80993 * 119.96898 * 179.97438 * 16 15 14 18 17 F 8.90930 * 171.22567 * 35.45976 * 8 1 2 19 18 F 1.60996 * 90.00268 * 315.00286 * 17 16 15 20 19 F 1.61004 * 89.99899 * 135.00168 * 17 16 15 21 20 F 1.61000 * 90.00004 * 45.00218 * 17 16 15 22 21 F 1.60997 * 90.00163 * 224.99926 * 17 16 15 23 22 C 1.38104 * 120.06591 * 359.70292 * 16 15 14 24 23 C 1.46929 * 118.73565 * 53.61083 * 8 7 6 25 24 C 1.53040 * 109.46242 * 185.00024 * 5 4 2 26 25 H 1.08991 * 109.47223 * 119.99916 * 4 2 1 27 26 H 1.08998 * 109.46976 * 240.00189 * 4 2 1 28 27 H 1.09003 * 109.45930 * 304.97725 * 5 4 2 29 28 H 1.09008 * 109.49689 * 301.33982 * 6 5 4 30 29 H 1.09000 * 109.49846 * 61.43341 * 6 5 4 31 30 H 1.08996 * 109.58883 * 65.14973 * 7 6 5 32 31 H 1.09001 * 109.58698 * 185.57964 * 7 6 5 33 32 H 0.97000 * 120.00348 * 7.09061 * 11 9 8 34 33 H 1.08001 * 120.04073 * 359.95400 * 13 12 11 35 34 H 1.08003 * 119.96336 * 179.97438 * 14 13 12 36 35 H 1.07996 * 119.93228 * 179.97438 * 15 14 13 37 36 H 1.07997 * 120.03602 * 179.97438 * 23 16 15 38 37 H 1.09003 * 109.58585 * 66.18059 * 24 8 7 39 38 H 1.09001 * 109.58618 * 186.59921 * 24 8 7 40 39 H 1.08995 * 109.49761 * 298.56634 * 25 5 4 41 40 H 1.09008 * 109.49457 * 58.66470 * 25 5 4 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 0.0062 5 6 0.9784 -2.4680 0.0125 6 6 0.1819 -2.4648 -1.2943 7 6 -0.8362 -3.6092 -1.2699 8 7 -0.1272 -4.8671 -0.9985 9 6 -0.2687 -5.9262 -1.8200 10 8 -1.0505 -5.8742 -2.7498 11 7 0.4564 -7.0428 -1.6109 12 6 0.4217 -8.0848 -2.5445 13 6 0.2810 -7.8027 -3.8967 14 6 0.2476 -8.8333 -4.8158 15 6 0.3537 -10.1446 -4.3906 16 6 0.4940 -10.4289 -3.0444 17 9 0.7541 -13.6759 -2.0009 18 9 -0.5836 -12.5571 -3.4659 19 9 1.8471 -11.7374 -1.5196 20 9 1.6805 -12.4436 -3.6778 21 9 -0.4170 -11.8509 -1.3077 22 6 0.5347 -9.4027 -2.1211 23 6 0.7393 -4.9484 0.1852 24 6 1.7397 -3.7891 0.1445 25 1 2.5993 -1.3671 -0.8834 26 1 2.5993 -1.3586 0.8965 27 1 0.2950 -2.3570 0.8543 28 1 -0.3415 -1.5144 -1.3990 29 1 0.8620 -2.6007 -2.1352 30 1 -1.5713 -3.4276 -0.4860 31 1 -1.3372 -3.6732 -2.2359 32 1 1.0022 -7.1244 -0.8132 33 1 0.1973 -6.7787 -4.2295 34 1 0.1378 -8.6146 -5.8678 35 1 0.3269 -10.9486 -5.1111 36 1 0.6438 -9.6252 -1.0699 37 1 0.1326 -4.8761 1.0879 38 1 1.2778 -5.8961 0.1795 39 1 2.4051 -3.9125 -0.7099 40 1 2.3251 -3.7812 1.0641 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300013493727.mol2 41 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 14:00:34 Heat of formation + Delta-G solvation = 248.451235 kcal Electronic energy + Delta-G solvation = -34065.380426 eV Core-core repulsion = 28276.285553 eV Total energy + Delta-G solvation = -5789.094873 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 18.52 seconds Orbital eigenvalues (eV) -43.19275 -43.07058 -42.95407 -42.88685 -42.61996 -41.68850 -40.05187 -38.21874 -36.76306 -35.69876 -33.64565 -32.18142 -32.09517 -31.23306 -30.34738 -28.02413 -24.42652 -23.86184 -23.53907 -22.60049 -20.79813 -19.84874 -18.90114 -17.88758 -17.61511 -17.29046 -16.59201 -15.83893 -15.57989 -15.04233 -14.70322 -14.54472 -14.46396 -14.21931 -14.12603 -13.98068 -13.78897 -13.63152 -13.55502 -13.33044 -13.24405 -13.12313 -13.03786 -12.96138 -12.89243 -12.71971 -12.64868 -12.61993 -12.50816 -12.50159 -12.40200 -11.92932 -11.47743 -11.21999 -11.18052 -10.92952 -10.75066 -10.72148 -10.38506 -10.26653 -10.19057 -10.15419 -9.86951 -9.35812 -8.78103 -7.64573 -7.52709 -7.05526 -4.12668 -3.63204 -2.64584 -0.17617 -0.08124 1.83974 2.23652 2.72332 3.14249 3.30756 3.59148 3.75556 4.05173 4.08734 4.50143 4.58452 4.84201 4.90051 4.97939 5.10204 5.12176 5.24805 5.29371 5.34297 5.46003 5.53923 5.62773 5.72056 5.82490 5.87172 5.98765 6.12330 6.26082 6.37768 6.50365 6.54264 6.80641 6.92550 7.07964 7.12007 7.28868 7.91691 10.53430 10.90390 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.024176 B = 0.002160 C = 0.002095 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1157.916379 B =12958.783019 C =13360.112800 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.693 6.693 2 C 0.490 3.510 3 O -0.706 6.706 4 C -0.180 4.180 5 C -0.063 4.063 6 C -0.130 4.130 7 C 0.129 3.871 8 N -0.608 5.608 9 C 0.707 3.293 10 O -0.568 6.568 11 N -0.682 5.682 12 C 0.239 3.761 13 C -0.105 4.105 14 C -0.038 4.038 15 C -0.132 4.132 16 C 0.399 3.601 17 F -0.138 7.138 18 F -0.164 7.164 19 F -0.176 7.176 20 F -0.171 7.171 21 F -0.166 7.166 22 C -0.160 4.160 23 C 0.108 3.892 24 C -0.133 4.133 25 H 0.055 0.945 26 H 0.057 0.943 27 H 0.073 0.927 28 H 0.112 0.888 29 H 0.051 0.949 30 H 0.073 0.927 31 H 0.092 0.908 32 H 0.417 0.583 33 H 0.177 0.823 34 H 0.185 0.815 35 H 0.183 0.817 36 H 0.185 0.815 37 H 0.079 0.921 38 H 0.068 0.932 39 H 0.063 0.937 40 H 0.074 0.926 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.193 -22.037 -8.402 23.585 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 -0.610 6.610 2 C 0.326 3.674 3 O -0.623 6.623 4 C -0.220 4.220 5 C -0.081 4.081 6 C -0.168 4.168 7 C 0.007 3.993 8 N -0.343 5.343 9 C 0.409 3.591 10 O -0.445 6.445 11 N -0.332 5.332 12 C 0.140 3.860 13 C -0.125 4.125 14 C -0.056 4.056 15 C -0.151 4.151 16 C 0.392 3.608 17 F -0.138 7.138 18 F -0.162 7.162 19 F -0.175 7.175 20 F -0.169 7.169 21 F -0.164 7.164 22 C -0.181 4.181 23 C -0.015 4.015 24 C -0.172 4.172 25 H 0.074 0.926 26 H 0.075 0.925 27 H 0.091 0.909 28 H 0.130 0.870 29 H 0.069 0.931 30 H 0.091 0.909 31 H 0.110 0.890 32 H 0.257 0.743 33 H 0.194 0.806 34 H 0.202 0.798 35 H 0.200 0.800 36 H 0.202 0.798 37 H 0.097 0.903 38 H 0.087 0.913 39 H 0.082 0.918 40 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges -0.591 -21.428 -8.989 23.244 hybrid contribution 0.828 -1.877 1.203 2.379 sum 0.238 -23.305 -7.785 24.572 Atomic orbital electron populations 1.90554 1.17861 1.90419 1.62183 1.18263 0.86460 0.86381 0.76289 1.90631 1.74205 1.34889 1.62578 1.22648 0.99128 0.99670 1.00562 1.20764 0.96896 0.92042 0.98441 1.22129 0.97986 0.99491 0.97175 1.21828 0.94605 0.80118 1.02712 1.47555 1.48473 1.12182 1.26054 1.15722 0.80552 0.79681 0.83130 1.90959 1.39088 1.81618 1.32857 1.43010 1.49500 1.14985 1.25657 1.16871 0.97357 0.82775 0.88997 1.21935 0.97061 1.03197 0.90279 1.21301 0.96927 0.85723 1.01669 1.21912 1.03171 0.98393 0.91585 1.26208 1.07527 0.38949 0.88131 2.00000 1.14293 1.99920 1.99616 1.99922 1.24795 1.96935 1.94573 1.99920 1.29548 1.90856 1.97132 1.99920 1.34876 1.95957 1.86176 1.99920 1.31795 1.93122 1.91561 1.21281 1.06842 0.85751 1.04220 1.21818 0.92763 0.98890 0.88021 1.22101 0.97502 0.95128 1.02432 0.92610 0.92481 0.90860 0.86970 0.93061 0.90858 0.89014 0.74254 0.80566 0.79820 0.79993 0.79832 0.90318 0.91348 0.91793 0.90737 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 316. 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 -0.69 -22.35 14.86 -20.23 -0.30 -22.65 16 2 C 0.49 15.08 7.76 36.01 0.28 15.36 16 3 O -0.71 -24.82 18.00 -20.22 -0.36 -25.19 16 4 C -0.18 -4.07 5.26 -27.88 -0.15 -4.22 16 5 C -0.06 -1.11 1.80 -90.58 -0.16 -1.27 16 6 C -0.13 -2.24 5.11 -26.61 -0.14 -2.37 16 7 C 0.13 1.76 6.42 -3.71 -0.02 1.74 16 8 N -0.61 -6.67 2.97 -178.50 -0.53 -7.20 16 9 C 0.71 7.27 8.01 -86.92 -0.70 6.57 16 10 O -0.57 -7.27 13.56 5.29 0.07 -7.20 16 11 N -0.68 -4.51 5.25 -14.23 -0.07 -4.59 16 12 C 0.24 1.43 6.26 -83.69 -0.52 0.91 16 13 C -0.10 -0.53 8.65 -39.39 -0.34 -0.87 16 14 C -0.04 -0.10 10.04 -39.61 -0.40 -0.50 16 15 C -0.13 -0.62 8.62 -39.55 -0.34 -0.96 16 16 C 0.40 3.16 4.82 -39.61 -0.19 2.97 16 17 F -0.14 -2.46 16.67 2.25 0.04 -2.43 16 18 F -0.16 -2.30 15.31 2.25 0.03 -2.26 16 19 F -0.18 -2.50 15.30 2.25 0.03 -2.47 16 20 F -0.17 -2.36 15.31 2.25 0.03 -2.33 16 21 F -0.17 -2.41 15.32 2.25 0.03 -2.38 16 22 C -0.16 -1.01 8.53 -39.39 -0.34 -1.34 16 23 C 0.11 0.97 6.43 -3.71 -0.02 0.94 16 24 C -0.13 -1.60 5.36 -26.62 -0.14 -1.74 16 25 H 0.06 1.20 8.14 -51.93 -0.42 0.78 16 26 H 0.06 1.22 8.14 -51.93 -0.42 0.79 16 27 H 0.07 1.41 7.96 -51.93 -0.41 1.00 16 28 H 0.11 2.43 5.92 -51.92 -0.31 2.12 16 29 H 0.05 0.85 8.14 -51.93 -0.42 0.43 16 30 H 0.07 1.01 8.14 -51.93 -0.42 0.58 16 31 H 0.09 1.26 7.03 -51.93 -0.37 0.89 16 32 H 0.42 1.76 6.29 -40.82 -0.26 1.50 16 33 H 0.18 1.05 6.49 -52.49 -0.34 0.71 16 34 H 0.18 -0.15 8.06 -52.48 -0.42 -0.57 16 35 H 0.18 0.67 7.39 -52.49 -0.39 0.28 16 36 H 0.18 1.04 7.39 -52.49 -0.39 0.65 16 37 H 0.08 0.68 8.14 -51.93 -0.42 0.26 16 38 H 0.07 0.36 5.58 -51.93 -0.29 0.07 16 39 H 0.06 0.75 8.14 -51.93 -0.42 0.33 16 40 H 0.07 0.81 8.14 -51.92 -0.42 0.39 16 LS Contribution 344.69 15.07 5.19 5.19 Total: -1.00 -42.93 344.69 -5.14 -48.07 By element: Atomic # 1 Polarization: 16.34 SS G_CDS: -6.13 Total: 10.21 kcal Atomic # 6 Polarization: 18.40 SS G_CDS: -3.18 Total: 15.21 kcal Atomic # 7 Polarization: -11.18 SS G_CDS: -0.61 Total: -11.78 kcal Atomic # 8 Polarization: -54.45 SS G_CDS: -0.59 Total: -55.04 kcal Atomic # 9 Polarization: -12.04 SS G_CDS: 0.18 Total: -11.86 kcal Total LS contribution 5.19 Total: 5.19 kcal Total: -42.93 -5.14 -48.07 kcal The number of atoms in the molecule is 40 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. REAL300013493727.mol2 41 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 296.524 kcal (2) G-P(sol) polarization free energy of solvation -42.931 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 253.593 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.142 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.073 kcal (6) G-S(sol) free energy of system = (1) + (5) 248.451 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.53 seconds