Wall clock time and date at job start Fri Jan 17 2020 00:10:38 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 1.22430 * 1 3 3 O 1.22432 * 120.00233 * 2 1 4 4 C 1.46541 * 119.99616 * 179.97438 * 2 1 3 5 5 C 1.33948 * 124.67609 * 0.02562 * 4 2 1 6 6 C 1.40303 * 115.54402 * 179.97438 * 5 4 2 7 7 C 1.41621 * 128.71549 * 180.02562 * 6 5 4 8 8 C 1.37498 * 120.31260 * 180.02562 * 7 6 5 9 9 N 1.39949 * 119.80252 * 180.27152 * 8 7 6 10 10 C 1.46504 * 120.00256 * 179.72827 * 9 8 7 11 11 C 1.50693 * 109.47237 * 180.02562 * 10 9 8 12 12 C 1.37955 * 120.06238 * 254.68158 * 11 10 9 13 13 C 1.38395 * 120.12362 * 179.72263 * 12 11 10 14 14 C 1.38354 * 120.24151 * 0.55349 * 13 12 11 15 15 C 1.37997 * 120.12184 * 359.72426 * 14 13 12 16 16 C 1.39369 * 119.87500 * 0.02562 * 15 14 13 17 Xx 1.57000 * 120.11662 * 180.02562 * 16 15 14 18 17 O 1.42008 * 119.99816 * 226.60519 * 17 16 15 19 18 O 1.42002 * 120.00618 * 46.60172 * 17 16 15 20 19 C 1.39549 * 120.39679 * 0.02562 * 8 7 6 21 20 C 1.37301 * 120.14108 * 359.97438 * 20 8 7 22 21 C 1.39886 * 120.44719 * 0.02562 * 21 20 8 23 22 S 1.75475 * 124.67063 * 179.97438 * 4 2 1 24 23 H 1.08002 * 122.22615 * 359.97438 * 5 4 2 25 24 H 1.07997 * 119.84258 * 0.02562 * 7 6 5 26 25 H 0.97000 * 120.00162 * 359.73490 * 9 8 7 27 26 H 1.09004 * 109.46659 * 300.00495 * 10 9 8 28 27 H 1.08995 * 109.47073 * 60.00112 * 10 9 8 29 28 H 1.07997 * 119.93717 * 359.97438 * 12 11 10 30 29 H 1.07996 * 119.87648 * 180.27814 * 13 12 11 31 30 H 1.07992 * 119.93291 * 179.74882 * 14 13 12 32 31 H 1.07995 * 120.06071 * 179.97438 * 15 14 13 33 32 H 0.96696 * 113.99723 * 5.56394 * 18 17 16 34 33 H 0.96699 * 113.99530 * 0.02562 * 19 17 16 35 34 H 1.07996 * 119.93129 * 179.97438 * 20 8 7 36 35 H 1.07997 * 119.77812 * 180.02562 * 21 20 8 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 1.2243 0.0000 0.0000 3 8 1.8365 1.0603 0.0000 4 6 1.9569 -1.2691 0.0006 5 6 1.3839 -2.4799 0.0006 6 6 2.2693 -3.5682 0.0006 7 6 1.9711 -4.9527 0.0002 8 6 2.9853 -5.8811 0.0008 9 7 2.6785 -7.2465 -0.0054 10 6 3.7557 -8.2394 -0.0107 11 6 3.1621 -9.6245 -0.0175 12 6 3.1803 -10.3897 1.1302 13 6 2.6304 -11.6598 1.1270 14 6 2.0700 -12.1735 -0.0289 15 6 2.0516 -11.4190 -1.1842 16 6 2.5993 -10.1375 -1.1852 17 8 3.7550 -8.5938 -2.9150 18 8 1.3901 -9.1729 -3.2633 19 6 4.3189 -5.4699 0.0025 20 6 4.6279 -4.1322 0.0029 21 6 3.6124 -3.1701 0.0023 22 16 3.7058 -1.4121 0.0000 23 1 0.3117 -2.6096 0.0006 24 1 0.9421 -5.2808 -0.0006 25 1 1.7525 -7.5355 -0.0062 26 1 4.3705 -8.1035 -0.9005 27 1 4.3716 -8.1120 0.8794 28 1 3.6208 -9.9954 2.0340 29 1 2.6428 -12.2536 2.0290 30 1 1.6460 -13.1667 -0.0269 31 1 1.6143 -11.8212 -2.0861 32 1 4.5353 -8.7894 -2.3785 33 1 0.6444 -9.6694 -2.8993 34 1 5.1095 -6.2056 0.0034 35 1 5.6619 -3.8205 0.0037 There are 56 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 56 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) 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018435725.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:10:38 Heat of formation + Delta-G solvation = 34.394155 kcal Electronic energy + Delta-G solvation = -24030.130669 eV Core-core repulsion = 20125.831182 eV Total energy + Delta-G solvation = -3904.299487 eV No. of doubly occupied orbitals = 56 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.075 amu Computer time = 1.02 seconds Orbital eigenvalues (eV) -41.79921 -40.59734 -39.91653 -38.39741 -35.81234 -35.15754 -33.62493 -32.03076 -31.71478 -31.31611 -31.10995 -30.14620 -27.44594 -25.71743 -24.60155 -23.53864 -22.80549 -21.95840 -20.88080 -19.38903 -18.69625 -18.04688 -17.29287 -17.10474 -16.85968 -16.58633 -16.17282 -15.79946 -15.68195 -15.65109 -15.49515 -15.06516 -14.92199 -14.72005 -14.33373 -14.10764 -13.82811 -13.66061 -13.49557 -13.31228 -12.78810 -12.62320 -12.39241 -12.23906 -11.53338 -10.71103 -10.57537 -10.51628 -10.34418 -10.32079 -10.28690 -9.57989 -9.44855 -9.39912 -9.32616 -8.64494 -6.38411 -1.78331 -0.95597 -0.32329 -0.24866 -0.06299 -0.02268 0.47315 0.71474 1.38217 2.03164 2.42362 2.87905 3.04701 3.11005 3.19050 3.32493 3.37790 3.53194 3.61018 3.81377 3.92435 4.01574 4.03251 4.05642 4.13122 4.20040 4.40678 4.49982 4.56845 4.61528 4.70787 4.75522 4.80093 4.89717 5.08873 5.16491 5.21333 5.24800 5.51015 5.56337 7.57480 7.59295 7.88772 7.92493 Molecular weight = 315.07amu Principal moments of inertia in cm(-1) A = 0.022493 B = 0.002926 C = 0.002864 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1244.512214 B = 9567.081169 C = 9775.506175 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.707 6.707 2 C 0.530 3.470 3 O -0.709 6.709 4 C -0.289 4.289 5 C -0.045 4.045 6 C -0.072 4.072 7 C -0.028 4.028 8 C 0.247 3.753 9 N -0.549 5.549 10 C 0.118 3.882 11 C -0.143 4.143 12 C -0.037 4.037 13 C -0.110 4.110 14 C -0.051 4.051 15 C -0.162 4.162 16 C 0.245 3.755 17 O -0.970 6.970 18 O -1.012 7.012 19 C -0.145 4.145 20 C 0.013 3.987 21 C -0.180 4.180 22 S 0.424 5.576 23 H 0.155 0.845 24 H 0.174 0.826 25 H 0.423 0.577 26 H 0.109 0.891 27 H 0.187 0.813 28 H 0.214 0.786 29 H 0.200 0.800 30 H 0.188 0.812 31 H 0.129 0.871 32 H 0.234 0.766 33 H 0.224 0.776 34 H 0.194 0.806 35 H 0.200 0.800 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.897 -20.661 23.856 34.483 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 -0.624 6.624 2 C 0.366 3.634 3 O -0.626 6.626 4 C -0.407 4.407 5 C -0.069 4.069 6 C -0.080 4.080 7 C -0.049 4.049 8 C 0.124 3.876 9 N -0.168 5.168 10 C -0.003 4.003 11 C -0.144 4.144 12 C -0.055 4.055 13 C -0.127 4.127 14 C -0.069 4.069 15 C -0.180 4.180 16 C 0.229 3.771 17 O -0.787 6.787 18 O -0.829 6.829 19 C -0.170 4.170 20 C -0.009 4.009 21 C -0.300 4.300 22 S 0.685 5.315 23 H 0.173 0.827 24 H 0.191 0.809 25 H 0.262 0.738 26 H 0.126 0.874 27 H 0.204 0.796 28 H 0.231 0.769 29 H 0.217 0.783 30 H 0.205 0.795 31 H 0.147 0.853 32 H 0.061 0.939 33 H 0.048 0.952 34 H 0.211 0.789 35 H 0.217 0.783 Dipole moment (debyes) X Y Z Total from point charges 14.865 -18.737 23.001 33.183 hybrid contribution -2.586 -0.631 -1.735 3.177 sum 12.280 -19.368 21.266 31.275 Atomic orbital electron populations 1.90795 1.18418 1.90613 1.62585 1.16330 0.85731 0.85154 0.76156 1.90792 1.73903 1.35124 1.62809 1.26618 1.01087 1.01939 1.11006 1.20689 1.02502 0.89524 0.94221 1.18088 0.92221 0.93418 1.04241 1.21679 1.01569 0.89908 0.91793 1.18511 0.95539 0.83234 0.90299 1.46632 1.13159 1.04094 1.52907 1.21796 0.89105 0.81579 1.07770 1.20338 1.04863 0.99662 0.89572 1.21860 0.96194 0.93011 0.94428 1.22141 0.95287 0.95637 0.99667 1.21797 0.96619 1.00272 0.88190 1.21821 1.02463 0.91414 1.02293 1.29364 0.99666 0.83600 0.64436 1.94752 1.34282 1.87019 1.62655 1.94616 1.39605 1.74451 1.74275 1.21448 0.94085 0.97554 1.03959 1.21172 0.99951 0.89447 0.90341 1.24305 0.97646 1.01164 1.06934 1.83917 0.98886 0.93370 1.55339 0.82739 0.80883 0.73822 0.87368 0.79647 0.76900 0.78250 0.79492 0.85272 0.93879 0.95194 0.78927 0.78317 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.71 -45.88 17.62 17.33 0.31 -45.58 16 2 C 0.53 30.58 8.02 69.99 0.56 31.14 16 3 O -0.71 -44.58 17.78 17.33 0.31 -44.27 16 4 C -0.29 -11.66 6.31 23.46 0.15 -11.52 16 5 C -0.04 -1.47 9.79 21.80 0.21 -1.26 16 6 C -0.07 -1.65 5.86 -21.49 -0.13 -1.78 16 7 C -0.03 -0.48 9.91 22.93 0.23 -0.25 16 8 C 0.25 3.46 6.63 37.99 0.25 3.71 16 9 N -0.55 -8.01 5.73 -343.53 -1.97 -9.98 16 10 C 0.12 1.46 4.72 85.63 0.40 1.87 16 11 C -0.14 -2.19 5.25 -19.65 -0.10 -2.30 16 12 C -0.04 -0.06 9.66 22.24 0.21 0.15 16 13 C -0.11 -0.09 10.04 22.33 0.22 0.14 16 14 C -0.05 -0.43 10.03 22.24 0.22 -0.21 16 15 C -0.16 -3.93 9.87 22.49 0.22 -3.71 16 16 C 0.25 7.97 8.94 22.82 0.20 8.17 16 17 O -0.97 -65.41 16.78 -127.47 -2.14 -67.55 16 18 O -1.01 -77.26 17.89 -127.47 -2.28 -79.54 16 19 C -0.14 -1.32 9.29 22.37 0.21 -1.11 16 20 C 0.01 0.12 10.05 22.45 0.23 0.35 16 21 C -0.18 -3.34 6.49 23.12 0.15 -3.19 16 22 S 0.42 10.93 23.02 -56.49 -1.30 9.63 16 23 H 0.16 5.22 7.96 -2.91 -0.02 5.19 16 24 H 0.17 2.35 8.06 -2.91 -0.02 2.33 16 25 H 0.42 6.55 8.47 -92.71 -0.78 5.76 16 26 H 0.11 2.49 4.72 -2.38 -0.01 2.48 16 27 H 0.19 -0.59 7.74 -2.39 -0.02 -0.61 16 28 H 0.21 -2.05 8.00 -2.91 -0.02 -2.08 16 29 H 0.20 -1.70 8.06 -2.91 -0.02 -1.73 16 30 H 0.19 0.22 8.06 -2.91 -0.02 0.19 16 31 H 0.13 3.86 8.06 -2.91 -0.02 3.83 16 32 H 0.23 12.76 6.79 -74.06 -0.50 12.25 16 33 H 0.22 14.97 8.83 -74.06 -0.65 14.32 16 34 H 0.19 0.43 6.71 -2.91 -0.02 0.41 16 35 H 0.20 0.20 8.06 -2.91 -0.02 0.18 16 Total: -1.00 -168.58 329.19 -5.98 -174.56 By element: Atomic # 1 Polarization: 44.68 SS G_CDS: -2.15 Total: 42.53 kcal Atomic # 6 Polarization: 16.96 SS G_CDS: 3.25 Total: 20.21 kcal Atomic # 7 Polarization: -8.01 SS G_CDS: -1.97 Total: -9.98 kcal Atomic # 8 Polarization: -233.13 SS G_CDS: -3.81 Total: -236.94 kcal Atomic # 16 Polarization: 10.93 SS G_CDS: -1.30 Total: 9.63 kcal Total: -168.58 -5.98 -174.56 kcal The number of atoms in the molecule is 35 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. REAL300018435725.mol2 36 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 208.951 kcal (2) G-P(sol) polarization free energy of solvation -168.575 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 40.376 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.982 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -174.557 kcal (6) G-S(sol) free energy of system = (1) + (5) 34.394 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.02 seconds