Wall clock time and date at job start Wed Jan 15 2020 11:59:44 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 1.21594 * 1 3 3 N 1.34778 * 120.00187 * 2 1 4 4 C 1.46502 * 119.99768 * 0.02562 * 3 2 1 5 5 C 1.52998 * 109.47422 * 180.02562 * 4 3 2 6 6 C 1.52996 * 109.47399 * 179.97438 * 5 4 3 7 7 N 1.46503 * 109.46999 * 179.97438 * 6 5 4 8 8 C 1.34774 * 119.99803 * 179.97438 * 7 6 5 9 9 O 1.21555 * 120.00192 * 359.97438 * 8 7 6 10 10 C 1.47854 * 119.99973 * 180.02562 * 8 7 6 11 11 C 1.39716 * 120.12707 * 0.02562 * 10 8 7 12 12 C 1.38064 * 120.23140 * 180.02562 * 11 10 8 13 13 C 1.38138 * 120.27291 * 359.97438 * 12 11 10 14 14 C 1.39610 * 119.89063 * 359.97438 * 13 12 11 15 15 C 1.38839 * 120.25389 * 359.97331 * 14 13 12 16 Xx 1.57052 * 106.89761 * 179.97438 * 14 13 12 17 16 O 1.41999 * 126.47630 * 179.97438 * 16 14 13 18 17 O 1.42083 * 107.04977 * 0.22538 * 16 14 13 19 18 C 1.42650 * 108.82142 * 359.63279 * 18 16 14 20 19 C 1.47513 * 120.00145 * 179.97438 * 2 1 3 21 20 N 1.31173 * 122.57967 * 179.70868 * 20 2 1 22 21 S 1.56195 * 108.93689 * 179.89351 * 21 20 2 23 22 N 1.69344 * 97.39710 * 0.32543 * 22 21 20 24 23 C 1.30923 * 106.30006 * 359.81232 * 23 22 21 25 24 O 1.35789 * 123.74052 * 179.97438 * 24 23 22 26 25 H 0.96996 * 120.00612 * 179.97438 * 3 2 1 27 26 H 1.08997 * 109.47495 * 59.99890 * 4 3 2 28 27 H 1.09007 * 109.46912 * 299.99940 * 4 3 2 29 28 H 1.08997 * 109.47042 * 59.99408 * 5 4 3 30 29 H 1.08999 * 109.47009 * 300.00043 * 5 4 3 31 30 H 1.08997 * 109.47413 * 59.99750 * 6 5 4 32 31 H 1.08999 * 109.47170 * 300.00060 * 6 5 4 33 32 H 0.96992 * 120.00379 * 0.02562 * 7 6 5 34 33 H 1.08003 * 119.88619 * 359.97438 * 11 10 8 35 34 H 1.08004 * 119.86518 * 179.97438 * 12 11 10 36 35 H 1.08010 * 120.19241 * 180.02562 * 15 14 13 37 36 H 0.96700 * 114.00257 * 180.02562 * 17 16 14 38 37 H 1.09004 * 109.68514 * 240.27617 * 19 18 16 39 38 H 1.08991 * 109.27698 * 120.23395 * 19 18 16 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 1.2159 0.0000 0.0000 3 7 1.8899 1.1672 0.0000 4 6 1.1573 2.4359 0.0006 5 6 2.1515 3.5989 -0.0002 6 6 1.3865 4.9239 -0.0003 7 7 2.3385 6.0374 -0.0004 8 6 1.8893 7.3081 -0.0010 9 8 0.6942 7.5302 -0.0019 10 6 2.8500 8.4319 -0.0017 11 6 4.2242 8.1797 -0.0022 12 6 5.1233 9.2274 -0.0024 13 6 4.6714 10.5328 -0.0024 14 6 3.3000 10.7943 -0.0029 15 6 2.3883 9.7473 -0.0039 16 8 1.9080 13.0739 -0.0029 17 8 4.4395 12.9146 -0.0066 18 6 5.3935 11.8540 -0.0014 19 6 1.9535 -1.2775 0.0006 20 7 3.2639 -1.3365 -0.0050 21 16 3.7039 -2.8352 0.0003 22 7 2.1539 -3.5174 0.0010 23 6 1.3114 -2.5153 0.0010 24 8 -0.0383 -2.6647 0.0011 25 1 2.8598 1.1673 0.0004 26 1 0.5310 2.4935 0.8908 27 1 0.5303 2.4938 -0.8892 28 1 2.7775 3.5411 -0.8906 29 1 2.7788 3.5412 0.8893 30 1 0.7602 4.9819 0.8899 31 1 0.7595 4.9813 -0.8900 32 1 3.2921 5.8602 -0.0008 33 1 4.5845 7.1615 -0.0018 34 1 6.1843 9.0257 -0.0024 35 1 1.3275 9.9507 -0.0047 36 1 2.0153 14.0350 -0.0026 37 1 6.0182 11.9266 0.8889 38 1 6.0184 11.9278 -0.8913 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300031648773.mol2 39 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 11:59:44 Heat of formation + Delta-G solvation = 0.879897 kcal Electronic energy + Delta-G solvation = -27664.799574 eV Core-core repulsion = 23061.237777 eV Total energy + Delta-G solvation = -4603.561797 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 350.091 amu Computer time = 2.33 seconds Orbital eigenvalues (eV) -41.85975 -41.26192 -40.19032 -39.42823 -37.30732 -36.70052 -35.76341 -34.70175 -33.22600 -32.71518 -32.23395 -31.67473 -31.59802 -28.35415 -27.37511 -25.86815 -23.95476 -23.78863 -22.88964 -22.26290 -21.44825 -20.79553 -19.52932 -19.12188 -18.28133 -17.79204 -17.27992 -17.17574 -16.88017 -16.65391 -16.40885 -16.16237 -15.85993 -15.64380 -15.44710 -15.20161 -15.00224 -14.98454 -14.63533 -14.40099 -14.26147 -14.06594 -13.65623 -13.51043 -13.21424 -13.12797 -12.60256 -12.56587 -12.34397 -12.06901 -11.59159 -11.39742 -11.31304 -10.98211 -10.91556 -10.80078 -10.55811 -10.26827 -10.09418 -10.01467 -9.86700 -9.42827 -8.54691 -6.68368 -2.94678 -1.01511 -0.62620 -0.40176 0.78570 1.26584 1.34235 1.59637 1.64526 2.12410 2.25637 2.52206 2.59098 2.70205 3.16934 3.23507 3.36473 3.69797 3.84431 3.97396 3.99592 4.01480 4.14858 4.16543 4.20327 4.29728 4.35146 4.45671 4.51983 4.61781 4.63019 4.66179 4.81132 4.98539 5.01636 5.06637 5.12654 5.24383 5.45007 6.22545 6.29659 6.63101 6.96810 7.12188 7.20842 7.29202 Molecular weight = 350.09amu Principal moments of inertia in cm(-1) A = 0.025569 B = 0.001501 C = 0.001420 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1094.831297 B =18643.730209 C =19717.349924 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.558 6.558 2 C 0.599 3.401 3 N -0.698 5.698 4 C 0.116 3.884 5 C -0.120 4.120 6 C 0.122 3.878 7 N -0.688 5.688 8 C 0.554 3.446 9 O -0.574 6.574 10 C -0.074 4.074 11 C -0.042 4.042 12 C -0.011 4.011 13 C -0.081 4.081 14 C 0.273 3.727 15 C -0.093 4.093 16 O -1.022 7.022 17 O -0.413 6.413 18 C 0.075 3.925 19 C -0.086 4.086 20 N -0.465 5.465 21 S 0.518 5.482 22 N -0.646 5.646 23 C 0.353 3.647 24 O -0.734 6.734 25 H 0.419 0.581 26 H 0.059 0.941 27 H 0.059 0.941 28 H 0.107 0.893 29 H 0.107 0.893 30 H 0.066 0.934 31 H 0.066 0.934 32 H 0.427 0.573 33 H 0.221 0.779 34 H 0.258 0.742 35 H 0.143 0.857 36 H 0.275 0.725 37 H 0.245 0.755 38 H 0.248 0.752 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 31.081 20.344 0.005 37.147 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 -0.435 6.435 2 C 0.380 3.620 3 N -0.353 5.353 4 C -0.008 4.008 5 C -0.158 4.158 6 C -0.003 4.003 7 N -0.342 5.342 8 C 0.340 3.660 9 O -0.454 6.454 10 C -0.078 4.078 11 C -0.060 4.060 12 C -0.027 4.027 13 C -0.082 4.082 14 C 0.262 3.738 15 C -0.112 4.112 16 O -0.839 6.839 17 O -0.355 6.355 18 C -0.007 4.007 19 C -0.274 4.274 20 N -0.314 5.314 21 S 0.557 5.443 22 N -0.520 5.520 23 C 0.137 3.863 24 O -0.647 6.647 25 H 0.257 0.743 26 H 0.077 0.923 27 H 0.077 0.923 28 H 0.125 0.875 29 H 0.125 0.875 30 H 0.085 0.915 31 H 0.085 0.915 32 H 0.267 0.733 33 H 0.237 0.763 34 H 0.274 0.726 35 H 0.160 0.840 36 H 0.102 0.898 37 H 0.258 0.742 38 H 0.261 0.739 Dipole moment (debyes) X Y Z Total from point charges 30.176 19.029 -0.001 35.675 hybrid contribution -2.694 2.277 -0.006 3.528 sum 27.482 21.306 -0.006 34.774 Atomic orbital electron populations 1.90794 1.15008 1.87103 1.50578 1.16989 0.85774 0.82778 0.76421 1.45490 1.11006 1.03768 1.75028 1.21341 0.95489 0.81804 1.02148 1.21802 0.97792 0.89691 1.06504 1.21226 0.91874 0.84261 1.02895 1.45481 1.11968 1.03454 1.73284 1.18121 0.87332 0.83645 0.76881 1.90916 1.18528 1.85124 1.50828 1.19802 0.95972 0.86919 1.05083 1.22526 0.88128 1.04720 0.90596 1.21833 1.04956 0.82824 0.93135 1.23185 0.86105 0.99923 0.98979 1.29254 0.89728 0.43924 1.10868 1.21578 1.03591 0.88425 0.97627 1.93461 1.74111 1.16451 1.99873 1.95421 1.60252 1.51167 1.28689 1.23214 0.94447 0.82318 1.00703 1.22542 0.88682 0.97942 1.18279 1.71913 1.15268 1.28147 1.16102 1.80956 1.15484 0.88280 1.59564 1.77074 1.01882 1.28699 1.44304 1.21201 0.92610 0.86841 0.85648 1.93852 1.06255 1.91875 1.72697 0.74322 0.92292 0.92304 0.87471 0.87459 0.91546 0.91544 0.73262 0.76273 0.72640 0.83982 0.89750 0.74206 0.73937 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 33. 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 -0.56 -31.46 15.72 13.48 0.21 -31.25 16 2 C 0.60 27.41 7.81 86.69 0.68 28.09 16 3 N -0.70 -20.04 5.55 -466.28 -2.59 -22.63 16 4 C 0.12 2.45 5.67 86.38 0.49 2.94 16 5 C -0.12 -0.85 5.44 30.59 0.17 -0.69 16 6 C 0.12 1.15 5.67 86.38 0.49 1.64 16 7 N -0.69 -2.25 5.51 -465.97 -2.57 -4.82 16 8 C 0.55 6.21 7.77 86.79 0.67 6.89 16 9 O -0.57 -14.11 16.35 -3.89 -0.06 -14.17 16 10 C -0.07 -0.34 5.87 -20.09 -0.12 -0.45 16 11 C -0.04 0.43 9.54 22.59 0.22 0.64 16 12 C -0.01 0.16 10.02 22.20 0.22 0.38 16 13 C -0.08 0.20 6.31 -19.60 -0.12 0.08 16 14 C 0.27 4.26 10.26 22.75 0.23 4.49 16 15 C -0.09 -1.41 9.64 22.70 0.22 -1.20 16 16 O -1.02 -56.76 18.54 -128.57 -2.38 -59.14 16 17 O -0.41 -9.43 15.05 -128.57 -1.93 -11.37 16 18 C 0.07 -0.20 7.74 71.19 0.55 0.35 16 19 C -0.09 -4.28 6.69 41.98 0.28 -4.00 16 20 N -0.46 -18.25 10.83 -77.90 -0.84 -19.09 16 21 S 0.52 19.81 24.20 -56.49 -1.37 18.44 16 22 N -0.65 -35.77 12.18 -177.22 -2.16 -37.93 16 23 C 0.35 21.92 8.19 85.12 0.70 22.62 16 24 O -0.73 -55.32 17.64 -73.69 -1.30 -56.62 16 25 H 0.42 9.16 7.96 -92.71 -0.74 8.42 16 26 H 0.06 1.42 8.14 -2.39 -0.02 1.40 16 27 H 0.06 1.42 8.14 -2.38 -0.02 1.40 16 28 H 0.11 0.28 8.14 -2.39 -0.02 0.26 16 29 H 0.11 0.28 8.14 -2.39 -0.02 0.26 16 30 H 0.07 0.87 8.14 -2.39 -0.02 0.85 16 31 H 0.07 0.87 8.14 -2.39 -0.02 0.86 16 32 H 0.43 -3.27 6.50 -92.71 -0.60 -3.87 16 33 H 0.22 -4.46 6.39 -2.91 -0.02 -4.48 16 34 H 0.26 -7.06 8.06 -2.91 -0.02 -7.08 16 35 H 0.14 3.48 7.65 -2.91 -0.02 3.46 16 36 H 0.27 14.86 9.30 -74.06 -0.69 14.17 16 37 H 0.25 -3.21 8.14 -2.39 -0.02 -3.23 16 38 H 0.25 -3.26 8.14 -2.39 -0.02 -3.28 16 Total: -1.00 -155.07 359.20 -12.57 -167.64 By element: Atomic # 1 Polarization: 11.39 SS G_CDS: -2.25 Total: 9.14 kcal Atomic # 6 Polarization: 57.11 SS G_CDS: 4.68 Total: 61.79 kcal Atomic # 7 Polarization: -76.31 SS G_CDS: -8.16 Total: -84.47 kcal Atomic # 8 Polarization: -167.07 SS G_CDS: -5.47 Total: -172.54 kcal Atomic # 16 Polarization: 19.81 SS G_CDS: -1.37 Total: 18.44 kcal Total: -155.07 -12.57 -167.64 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. REAL300031648773.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 168.518 kcal (2) G-P(sol) polarization free energy of solvation -155.070 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 13.447 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -12.568 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -167.638 kcal (6) G-S(sol) free energy of system = (1) + (5) 0.880 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.33 seconds