Wall clock time and date at job start Mon Jan 13 2020 19:59:30 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 1.21566 * 1 3 3 C 1.47714 * 119.99533 * 2 1 4 4 C 1.39290 * 120.10636 * 125.76360 * 3 2 1 5 5 C 1.39142 * 119.75683 * 179.97438 * 4 3 2 6 Xx 1.57001 * 120.01233 * 180.02562 * 5 4 3 7 6 O 1.42003 * 120.00151 * 0.02562 * 6 5 4 8 7 O 1.42000 * 120.00011 * 180.02562 * 6 5 4 9 8 C 1.39621 * 119.97429 * 0.27575 * 5 4 3 10 9 C 1.37894 * 120.20930 * 359.42063 * 9 5 4 11 10 C 1.38478 * 120.25190 * 0.60312 * 10 9 5 12 11 F 1.35093 * 119.99313 * 179.70006 * 11 10 9 13 12 N 1.34778 * 119.99971 * 179.97438 * 2 1 3 14 13 C 1.46928 * 120.62461 * 184.15643 * 13 2 1 15 14 C 1.53199 * 108.77235 * 233.58440 * 14 13 2 16 15 C 1.53039 * 109.31115 * 305.36614 * 15 14 13 17 16 C 1.53046 * 109.53827 * 61.36477 * 16 15 14 18 17 C 1.53003 * 109.49895 * 178.64918 * 17 16 15 19 18 C 1.50699 * 109.47124 * 185.00006 * 18 17 16 20 19 N 1.32104 * 126.53630 * 269.68651 * 19 18 17 21 20 N 1.28941 * 107.64181 * 179.87396 * 20 19 18 22 21 N 1.28784 * 108.89130 * 0.39590 * 21 20 19 23 22 N 1.28940 * 108.89432 * 359.75568 * 22 21 20 24 23 C 1.46923 * 120.63366 * 3.87268 * 13 2 1 25 24 H 1.08005 * 120.12037 * 359.94952 * 4 3 2 26 25 H 0.96699 * 114.00174 * 180.02562 * 7 6 5 27 26 H 0.96700 * 114.00373 * 0.02562 * 8 6 5 28 27 H 1.08001 * 119.88885 * 179.70321 * 9 5 4 29 28 H 1.08005 * 119.87380 * 180.28179 * 10 9 5 30 29 H 1.08998 * 109.59216 * 353.37034 * 14 13 2 31 30 H 1.09004 * 109.58694 * 113.65686 * 14 13 2 32 31 H 1.08992 * 109.49523 * 65.31311 * 15 14 13 33 32 H 1.08998 * 109.49401 * 185.41614 * 15 14 13 34 33 H 1.08998 * 109.46101 * 181.38160 * 16 15 14 35 34 H 1.08999 * 109.46258 * 301.35724 * 16 15 14 36 35 H 1.09003 * 109.49402 * 58.58415 * 17 16 15 37 36 H 1.09000 * 109.47121 * 305.00209 * 18 17 16 38 37 H 1.09002 * 109.47050 * 64.99512 * 18 17 16 39 38 H 1.08997 * 109.58902 * 246.20348 * 24 13 2 40 39 H 1.09003 * 109.58592 * 6.62638 * 24 13 2 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 1.2157 0.0000 0.0000 3 6 1.9541 1.2793 0.0000 4 6 2.9133 1.5323 0.9778 5 6 3.6050 2.7396 0.9706 6 8 4.9620 2.0619 3.0706 7 8 5.3932 4.2633 2.0622 8 6 3.3320 3.6941 -0.0112 9 6 2.3866 3.4398 -0.9822 10 6 1.6925 2.2416 -0.9834 11 9 0.7631 2.0004 -1.9337 12 7 1.8895 -1.1672 0.0005 13 6 3.3559 -1.1849 0.0922 14 6 3.9127 -2.0095 -1.0727 15 6 3.2657 -3.3963 -1.0659 16 6 1.7532 -3.2564 -1.2527 17 6 1.1113 -4.6450 -1.2795 18 6 -0.3584 -4.5133 -1.5857 19 7 -1.3353 -4.3735 -0.7074 20 7 -2.4421 -4.2921 -1.3638 21 7 -2.1881 -4.3849 -2.6229 22 7 -0.9160 -4.5214 -2.7832 23 6 1.1715 -2.4462 -0.0843 24 1 3.1192 0.7943 1.7390 25 1 5.6427 2.3309 3.7025 26 1 5.1382 4.8583 1.3438 27 1 3.8663 4.6327 -0.0126 28 1 2.1830 4.1802 -1.7418 29 1 3.7380 -0.1657 0.0339 30 1 3.6575 -1.6347 1.0381 31 1 3.6878 -1.5078 -2.0138 32 1 4.9924 -2.1111 -0.9629 33 1 3.6783 -3.9935 -1.8790 34 1 3.4700 -3.8877 -0.1146 35 1 1.5487 -2.7429 -2.1922 36 1 1.5897 -5.2517 -2.0483 37 1 1.2387 -5.1230 -0.3081 38 1 1.2987 -2.9991 0.8464 39 1 0.1119 -2.2596 -0.2589 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 No. of singly occupied orbitals= 1 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019886735.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 19:59:30 Heat of formation + Delta-G solvation = 74.023741 kcal Electronic energy + Delta-G solvation = -29304.466010 eV Core-core repulsion = 24818.322881 eV Total energy + Delta-G solvation = -4486.143129 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 321.138 amu Computer time = 1.12 seconds Orbital eigenvalues (eV) -50.48499 -43.35110 -41.96730 -40.13068 -38.85779 -35.66550 -33.57409 -33.34758 -33.23019 -32.98084 -32.84752 -31.63430 -31.27064 -27.95083 -27.09945 -25.00217 -24.11525 -23.64242 -22.92338 -21.94504 -21.22028 -20.50057 -19.08697 -18.64964 -18.18204 -17.51516 -17.01692 -16.49882 -16.33035 -16.18055 -16.10494 -15.82747 -15.75004 -15.50894 -15.28775 -15.03919 -14.92448 -14.58682 -14.38078 -14.19970 -14.11936 -13.77441 -13.58791 -13.14074 -13.03835 -12.38221 -12.00606 -11.95387 -11.77982 -11.71088 -11.60628 -11.44644 -11.42159 -11.16106 -10.81849 -10.68431 -10.64583 -10.60039 -10.22797 -9.93680 -9.82823 -6.81171 -3.09129 -0.99328 -0.75162 1.08634 1.48926 1.74607 2.15412 2.22303 2.44153 2.70358 2.87374 3.13164 3.23263 3.56002 3.69443 3.73848 3.76745 3.98116 4.06330 4.11852 4.20390 4.24589 4.31178 4.31351 4.43653 4.52817 4.53578 4.66586 4.71615 4.80851 4.86974 4.88112 5.04269 5.08918 5.25101 5.28807 5.39452 5.50062 5.65454 6.01472 6.05155 6.15619 6.32520 6.59149 6.69838 9.04771 Molecular weight = 321.14amu Principal moments of inertia in cm(-1) A = 0.017235 B = 0.003847 C = 0.003461 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1624.219988 B = 7276.426014 C = 8088.773749 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.567 6.567 2 C 0.549 3.451 3 C -0.129 4.129 4 C -0.048 4.048 5 C 0.252 3.748 6 O -0.614 6.614 7 O -0.693 6.693 8 C -0.037 4.037 9 C -0.078 4.078 10 C 0.148 3.852 11 F -0.121 7.121 12 N -0.592 5.592 13 C 0.086 3.914 14 C -0.128 4.128 15 C -0.107 4.107 16 C -0.079 4.079 17 C 0.004 3.996 18 C 0.065 3.935 19 N -0.403 5.403 20 N -0.226 5.226 21 N -0.225 5.225 22 N -0.413 5.413 23 C 0.126 3.874 24 H 0.179 0.821 25 H 0.355 0.645 26 H 0.333 0.667 27 H 0.225 0.775 28 H 0.232 0.768 29 H 0.101 0.899 30 H 0.100 0.900 31 H 0.060 0.940 32 H 0.117 0.883 33 H 0.086 0.914 34 H 0.088 0.912 35 H 0.043 0.957 36 H 0.093 0.907 37 H 0.091 0.909 38 H 0.086 0.914 39 H 0.043 0.957 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.323 17.477 1.475 27.610 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 -0.446 6.446 2 C 0.336 3.664 3 C -0.133 4.133 4 C -0.066 4.066 5 C 0.238 3.762 6 O -0.447 6.447 7 O -0.518 6.518 8 C -0.055 4.055 9 C -0.096 4.096 10 C 0.127 3.873 11 F -0.099 7.099 12 N -0.323 5.323 13 C -0.034 4.034 14 C -0.166 4.166 15 C -0.145 4.145 16 C -0.100 4.100 17 C -0.037 4.037 18 C -0.218 4.218 19 N -0.267 5.267 20 N -0.218 5.218 21 N -0.217 5.217 22 N -0.276 5.276 23 C 0.003 3.997 24 H 0.196 0.804 25 H 0.192 0.808 26 H 0.168 0.832 27 H 0.242 0.758 28 H 0.248 0.752 29 H 0.120 0.880 30 H 0.118 0.882 31 H 0.079 0.921 32 H 0.135 0.865 33 H 0.105 0.895 34 H 0.106 0.894 35 H 0.062 0.938 36 H 0.111 0.889 37 H 0.109 0.891 38 H 0.104 0.896 39 H 0.062 0.938 Dipole moment (debyes) X Y Z Total from point charges 19.278 16.872 1.322 25.653 hybrid contribution 0.421 -0.021 0.703 0.820 sum 19.699 16.850 2.026 26.002 Atomic orbital electron populations 1.90926 1.15319 1.87181 1.51176 1.18321 0.86608 0.84297 0.77211 1.19490 0.99371 0.96337 0.98135 1.21062 0.90472 0.97031 0.98065 1.28827 0.78637 0.94423 0.74285 1.93363 1.62366 1.38498 1.50452 1.94047 1.66327 1.40507 1.50894 1.22232 0.95144 1.01121 0.86974 1.21629 0.93033 0.95492 0.99434 1.18402 0.88413 0.94353 0.86118 1.91655 1.62654 1.94505 1.61102 1.48248 1.09169 1.04835 1.70054 1.22478 0.76197 1.03275 1.01454 1.21932 1.02112 0.94936 0.97606 1.21602 0.90387 0.98127 1.04338 1.21409 0.97632 0.94159 0.96752 1.19725 0.83507 0.97492 1.03015 1.26320 0.99965 1.08289 0.87205 1.74550 0.96555 1.23345 1.32205 1.77879 1.21700 1.22209 0.99968 1.77866 1.08709 1.21946 1.13219 1.74524 1.02066 1.24051 1.27008 1.21663 0.95755 0.82838 0.99418 0.80385 0.80843 0.83247 0.75829 0.75151 0.88048 0.88186 0.92136 0.86479 0.89534 0.89354 0.93803 0.88904 0.89079 0.89632 0.93811 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.57 -25.03 16.29 -3.92 -0.06 -25.09 16 2 C 0.55 17.28 6.91 86.75 0.60 17.88 16 3 C -0.13 -2.54 4.89 -20.08 -0.10 -2.63 16 4 C -0.05 -0.72 7.12 22.74 0.16 -0.56 16 5 C 0.25 3.02 9.79 22.82 0.22 3.25 16 6 O -0.61 -17.09 17.23 -127.47 -2.20 -19.29 16 7 O -0.69 -17.73 17.83 -127.47 -2.27 -20.00 16 8 C -0.04 -0.08 9.62 22.52 0.22 0.13 16 9 C -0.08 -0.23 10.00 22.25 0.22 -0.01 16 10 C 0.15 2.25 7.28 22.77 0.17 2.42 16 11 F -0.12 -2.84 16.65 44.97 0.75 -2.10 16 12 N -0.59 -16.57 2.97 -821.61 -2.44 -19.01 16 13 C 0.09 1.43 5.52 86.36 0.48 1.91 16 14 C -0.13 -1.90 6.08 30.67 0.19 -1.72 16 15 C -0.11 -2.07 5.16 30.62 0.16 -1.91 16 16 C -0.08 -2.54 2.34 -10.57 -0.02 -2.57 16 17 C 0.00 0.14 5.32 29.85 0.16 0.29 16 18 C 0.07 3.60 6.84 138.59 0.95 4.55 16 19 N -0.40 -24.75 11.97 -51.29 -0.61 -25.37 16 20 N -0.23 -15.08 13.47 37.02 0.50 -14.58 16 21 N -0.23 -15.04 13.47 37.02 0.50 -14.54 16 22 N -0.41 -25.49 12.43 -51.29 -0.64 -26.12 16 23 C 0.13 4.48 5.44 86.51 0.47 4.95 16 24 H 0.18 2.83 7.07 -2.91 -0.02 2.81 16 25 H 0.35 8.80 9.20 -74.06 -0.68 8.12 16 26 H 0.33 4.52 7.10 -74.06 -0.53 3.99 16 27 H 0.23 -1.34 6.47 -2.91 -0.02 -1.35 16 28 H 0.23 -1.32 8.06 -2.91 -0.02 -1.34 16 29 H 0.10 1.27 4.73 -2.39 -0.01 1.26 16 30 H 0.10 1.33 8.14 -2.38 -0.02 1.31 16 31 H 0.06 1.03 8.14 -2.39 -0.02 1.01 16 32 H 0.12 0.97 8.14 -2.39 -0.02 0.95 16 33 H 0.09 1.47 8.14 -2.39 -0.02 1.45 16 34 H 0.09 1.41 8.14 -2.39 -0.02 1.39 16 35 H 0.04 1.68 8.14 -2.39 -0.02 1.66 16 36 H 0.09 3.17 8.14 -2.39 -0.02 3.15 16 37 H 0.09 3.09 8.14 -2.39 -0.02 3.07 16 38 H 0.09 2.79 8.14 -2.39 -0.02 2.77 16 39 H 0.04 2.14 6.10 -2.39 -0.01 2.13 16 Total: -1.00 -103.65 336.63 -4.08 -107.73 By element: Atomic # 1 Polarization: 33.86 SS G_CDS: -1.47 Total: 32.39 kcal Atomic # 6 Polarization: 22.12 SS G_CDS: 3.87 Total: 25.98 kcal Atomic # 7 Polarization: -96.93 SS G_CDS: -2.69 Total: -99.62 kcal Atomic # 8 Polarization: -59.85 SS G_CDS: -4.53 Total: -64.38 kcal Atomic # 9 Polarization: -2.84 SS G_CDS: 0.75 Total: -2.10 kcal Total: -103.65 -4.08 -107.73 kcal The number of atoms in the molecule is 39 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. REAL300019886735.mol2 40 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 181.757 kcal (2) G-P(sol) polarization free energy of solvation -103.652 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 78.105 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.081 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -107.733 kcal (6) G-S(sol) free energy of system = (1) + (5) 74.024 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.12 seconds