Wall clock time and date at job start Wed Jan 15 2020 12:42:35 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 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 7 6 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 8 7 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 9 8 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.46497 * 119.99525 * 0.02562 * 10 2 1 12 11 H 1.09003 * 115.51991 * 9.41615 * 11 10 2 13 12 C 1.52996 * 117.44389 * 223.99568 * 11 10 2 14 13 H 1.09010 * 119.53689 * 4.12124 * 13 11 10 15 14 C 1.54385 * 118.12639 * 159.21368 * 13 11 10 16 15 N 1.48141 * 104.61858 * 87.19614 * 15 13 11 17 16 C 1.34772 * 127.84162 * 140.41780 * 16 15 13 18 17 O 1.21599 * 120.00148 * 359.97438 * 17 16 15 19 18 C 1.47508 * 120.00273 * 179.97438 * 17 16 15 20 19 N 1.31174 * 122.58216 * 0.28923 * 19 17 16 21 20 S 1.56191 * 108.94379 * 179.97438 * 20 19 17 22 21 N 1.69341 * 97.39549 * 0.02562 * 21 20 19 23 22 C 1.30925 * 106.29973 * 359.75011 * 22 21 20 24 23 O 1.35793 * 123.73980 * 180.02562 * 23 22 21 25 24 C 1.48146 * 104.32390 * 320.41364 * 16 15 13 26 25 C 1.53011 * 117.44111 * 154.83020 * 11 10 2 27 26 H 1.08996 * 122.05616 * 354.70403 * 26 11 10 28 27 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 29 28 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 30 29 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 31 30 H 1.09006 * 110.41114 * 205.98049 * 15 13 11 32 31 H 1.09006 * 110.40579 * 328.40610 * 15 13 11 33 32 H 1.08999 * 110.41149 * 158.36907 * 25 16 15 34 33 H 1.09005 * 110.40967 * 280.80576 * 25 16 15 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 1.6549 3.4209 1.1379 6 9 -0.0747 1.9407 -1.1394 7 9 1.6557 3.4205 -1.1390 8 9 -0.0757 1.9413 1.1376 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 1 0.0792 -2.3581 -0.1504 12 6 1.6473 -3.5305 0.9597 13 1 2.4707 -3.3195 1.6422 14 6 0.6609 -4.6510 1.3533 15 7 0.8067 -5.6690 0.2870 16 6 0.8142 -7.0101 0.4198 17 8 0.6914 -7.5129 1.5202 18 6 0.9714 -7.8683 -0.7696 19 7 1.1131 -7.3803 -1.9790 20 16 1.2535 -8.5628 -2.9897 21 7 1.1323 -9.8247 -1.8669 22 6 0.9859 -9.2607 -0.6945 23 8 0.8548 -9.9547 0.4653 24 6 0.9422 -4.8784 -0.9585 25 6 1.8663 -3.6637 -0.5603 26 1 2.8446 -3.5958 -1.0360 27 1 2.5930 1.3630 0.8901 28 1 2.5930 1.3630 -0.8899 29 1 2.8568 -1.1670 0.0053 30 1 0.9314 -5.0730 2.3212 31 1 -0.3595 -4.2682 1.3764 32 1 1.4251 -5.4719 -1.7348 33 1 -0.0342 -4.5311 -1.2965 RHF calculation, no. of doubly occupied orbitals= 65 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 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 REAL300031954870.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:42:35 Heat of formation + Delta-G solvation = 281.110261 kcal Electronic energy + Delta-G solvation = -31805.680474 eV Core-core repulsion = 26003.613706 eV Total energy + Delta-G solvation = -5802.066768 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 361.053 amu Computer time = 32.75 seconds Orbital eigenvalues (eV) -44.23042 -44.06648 -43.87501 -43.78550 -43.17124 -41.88106 -41.17696 -40.12793 -38.87094 -36.23036 -34.89118 -33.77030 -32.27209 -30.72673 -29.49837 -27.96207 -25.85384 -22.89059 -22.23786 -21.93880 -21.18784 -20.31695 -19.66936 -18.89706 -18.16680 -17.75264 -17.34846 -16.84569 -16.75443 -15.93638 -15.65201 -15.30702 -15.00407 -14.99226 -14.65312 -14.53375 -14.49747 -14.44664 -14.13556 -14.04080 -13.95816 -13.90494 -13.75436 -13.60482 -13.58724 -13.47651 -13.32028 -13.26284 -13.13137 -12.75476 -12.60543 -12.21669 -12.19334 -12.06860 -11.59995 -11.57841 -11.30867 -11.19047 -11.04294 -10.91513 -10.58618 -10.13454 -9.91184 -9.84610 -8.57862 -4.98382 -4.51459 -2.81318 -0.46265 0.72449 0.80060 1.00251 1.29597 1.52611 1.90312 2.43977 2.48686 2.68952 3.12330 3.21539 3.42636 3.51486 3.56930 3.80499 3.93923 4.07809 4.17095 4.42233 4.48438 4.59924 4.71026 4.86746 4.89538 5.06107 5.17893 5.37418 5.90027 6.17527 6.41855 6.61925 7.07501 7.13237 Molecular weight = 361.05amu Principal moments of inertia in cm(-1) A = 0.025125 B = 0.002020 C = 0.001939 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1114.167428 B =13856.429473 C =14434.890856 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.508 6.508 2 C 0.468 3.532 3 C 0.381 3.619 4 F -0.243 7.243 5 F -0.189 7.189 6 F -0.131 7.131 7 F -0.184 7.184 8 F -0.135 7.135 9 N -0.651 5.651 10 C 0.131 3.869 11 H 0.129 0.871 12 C -0.169 4.169 13 H 0.156 0.844 14 C 0.123 3.877 15 N -0.613 5.613 16 C 0.620 3.380 17 O -0.559 6.559 18 C -0.080 4.080 19 N -0.459 5.459 20 S 0.512 5.488 21 N -0.642 5.642 22 C 0.355 3.645 23 O -0.733 6.733 24 C 0.107 3.893 25 C -0.149 4.149 26 H 0.168 0.832 27 H 0.254 0.746 28 H 0.255 0.745 29 H 0.439 0.561 30 H 0.075 0.925 31 H 0.082 0.918 32 H 0.110 0.890 33 H 0.080 0.920 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.581 26.073 -4.824 29.349 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 -0.383 6.383 2 C 0.253 3.747 3 C 0.338 3.662 4 F -0.243 7.243 5 F -0.188 7.188 6 F -0.129 7.129 7 F -0.183 7.183 8 F -0.133 7.133 9 N -0.305 5.305 10 C 0.025 3.975 11 H 0.146 0.854 12 C -0.189 4.189 13 H 0.174 0.826 14 C 0.001 3.999 15 N -0.347 5.347 16 C 0.405 3.595 17 O -0.436 6.436 18 C -0.268 4.268 19 N -0.308 5.308 20 S 0.553 5.447 21 N -0.516 5.516 22 C 0.139 3.861 23 O -0.646 6.646 24 C -0.016 4.016 25 C -0.169 4.169 26 H 0.185 0.815 27 H 0.270 0.730 28 H 0.271 0.729 29 H 0.280 0.720 30 H 0.094 0.906 31 H 0.100 0.900 32 H 0.127 0.873 33 H 0.098 0.902 Dipole moment (debyes) X Y Z Total from point charges 11.849 25.233 -5.690 28.451 hybrid contribution -0.771 -0.035 1.846 2.001 sum 11.077 25.198 -3.844 27.792 Atomic orbital electron populations 1.91093 1.15066 1.85537 1.46647 1.20733 0.89436 0.85862 0.78680 1.32539 0.60776 0.54517 1.18347 1.99999 1.62653 1.61660 1.99995 1.99918 1.39624 1.83800 1.95414 1.99921 1.76004 1.39493 1.97501 1.99918 1.39495 1.83351 1.95502 1.99921 1.76574 1.39459 1.97396 1.44620 1.11681 1.01192 1.72986 1.21559 0.96975 0.77981 1.00994 0.85355 1.24112 1.02671 0.97507 0.94641 0.82602 1.21927 0.99756 0.86659 0.91587 1.48873 1.71524 1.02797 1.11521 1.16568 0.76438 0.80616 0.85927 1.90787 1.51393 1.73960 1.27428 1.22416 1.17958 0.94424 0.92023 1.72141 1.16275 1.36404 1.06007 1.81033 1.58666 0.85612 1.19436 1.77085 1.43606 1.25801 1.05069 1.21143 0.85742 0.89119 0.90087 1.93852 1.72166 1.71184 1.27398 1.23051 1.00280 0.91176 0.87074 1.24879 1.02191 0.93734 0.96146 0.81459 0.73003 0.72853 0.71951 0.90610 0.90006 0.87262 0.90211 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 761. 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 -0.51 -8.80 12.03 -3.04 -0.04 -8.83 16 2 C 0.47 1.12 7.15 87.66 0.63 1.75 16 3 C 0.38 -2.10 5.47 71.24 0.39 -1.72 16 4 F -0.24 -8.48 16.66 44.97 0.75 -7.74 16 5 F -0.19 -3.48 15.87 44.97 0.71 -2.77 16 6 F -0.13 -3.17 13.72 44.97 0.62 -2.55 16 7 F -0.18 -3.33 15.88 44.97 0.71 -2.61 16 8 F -0.13 -3.32 13.70 44.97 0.62 -2.71 16 9 N -0.65 2.07 5.56 -442.52 -2.46 -0.39 16 10 C 0.13 0.90 5.93 44.99 0.27 1.16 16 11 H 0.13 1.60 7.40 -2.39 -0.02 1.58 16 12 C -0.17 -1.85 6.97 -9.94 -0.07 -1.92 16 13 H 0.16 0.86 8.14 -2.38 -0.02 0.84 16 14 C 0.12 2.87 6.85 86.53 0.59 3.46 16 15 N -0.61 -20.01 3.32 -804.87 -2.67 -22.68 16 16 C 0.62 29.82 7.90 86.69 0.69 30.50 16 17 O -0.56 -32.45 15.99 13.46 0.22 -32.24 16 18 C -0.08 -4.09 6.64 41.98 0.28 -3.81 16 19 N -0.46 -18.40 8.03 -77.87 -0.63 -19.03 16 20 S 0.51 19.90 24.20 -56.49 -1.37 18.53 16 21 N -0.64 -35.81 12.18 -177.21 -2.16 -37.97 16 22 C 0.36 22.24 8.19 85.12 0.70 22.94 16 23 O -0.73 -55.52 17.64 -73.73 -1.30 -56.82 16 24 C 0.11 2.39 6.47 87.74 0.57 2.96 16 25 C -0.15 -1.47 7.33 -8.72 -0.06 -1.53 16 26 H 0.17 0.60 8.14 -2.39 -0.02 0.58 16 27 H 0.25 -4.64 7.65 -2.38 -0.02 -4.66 16 28 H 0.26 -4.75 7.65 -2.39 -0.02 -4.76 16 29 H 0.44 -6.12 8.83 -92.71 -0.82 -6.94 16 30 H 0.08 2.04 7.88 -2.38 -0.02 2.03 16 31 H 0.08 1.78 8.14 -2.38 -0.02 1.76 16 32 H 0.11 2.79 5.31 -2.39 -0.01 2.78 16 33 H 0.08 1.67 8.14 -2.38 -0.02 1.65 16 Total: -1.00 -125.12 320.96 -4.00 -129.13 By element: Atomic # 1 Polarization: -4.15 SS G_CDS: -0.98 Total: -5.13 kcal Atomic # 6 Polarization: 49.83 SS G_CDS: 3.97 Total: 53.80 kcal Atomic # 7 Polarization: -72.15 SS G_CDS: -7.91 Total: -80.06 kcal Atomic # 8 Polarization: -96.77 SS G_CDS: -1.12 Total: -97.89 kcal Atomic # 9 Polarization: -21.78 SS G_CDS: 3.41 Total: -18.37 kcal Atomic # 16 Polarization: 19.90 SS G_CDS: -1.37 Total: 18.53 kcal Total: -125.12 -4.00 -129.13 kcal The number of atoms in the molecule is 33 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. REAL300031954870.mol2 34 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 410.236 kcal (2) G-P(sol) polarization free energy of solvation -125.122 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 285.114 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.004 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -129.126 kcal (6) G-S(sol) free energy of system = (1) + (5) 281.110 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 32.75 seconds