Wall clock time and date at job start Tue Jan 14 2020 11:52:13 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 C 2 2 C 1.53006 * 1 3 3 C 1.53004 * 110.43971 * 2 1 4 4 O 1.44313 * 110.39087 * 122.35927 * 2 1 3 5 Xx 1.43475 * 104.65841 * 95.12931 * 4 2 1 6 5 C 1.56993 * 127.55357 * 219.56485 * 5 4 2 7 6 C 1.52116 * 115.38119 * 248.08452 * 6 5 4 8 7 C 1.51974 * 115.35690 * 180.02562 * 6 5 4 9 8 C 1.52608 * 120.26967 * 210.05292 * 8 6 5 10 9 N 1.45545 * 110.78662 * 13.28738 * 9 8 6 11 10 C 1.34772 * 118.82599 * 140.49492 * 10 9 8 12 11 O 1.21276 * 120.00482 * 0.02562 * 11 10 9 13 12 C 1.50706 * 119.99717 * 179.97438 * 11 10 9 14 13 S 1.80997 * 109.47087 * 179.97438 * 13 11 10 15 14 C 1.76204 * 99.99905 * 179.97438 * 14 13 11 16 15 N 1.30181 * 125.67770 * 359.69449 * 15 14 13 17 16 N 1.40170 * 108.03072 * 179.90667 * 16 15 14 18 17 C 1.34900 * 107.41413 * 0.35595 * 17 16 15 19 18 O 1.21824 * 126.21536 * 179.76761 * 18 17 16 20 19 N 1.34798 * 107.57195 * 359.79070 * 18 17 16 21 20 C 1.45311 * 122.34078 * 320.46958 * 10 9 8 22 21 C 1.51028 * 112.42989 * 55.18458 * 21 10 9 23 22 O 1.43470 * 104.88998 * 39.58869 * 5 4 2 24 23 C 1.44315 * 104.66052 * 320.40882 * 23 5 4 25 24 C 1.53002 * 110.39090 * 142.48441 * 24 23 5 26 25 C 1.52988 * 110.39369 * 264.75677 * 24 23 5 27 26 H 1.09002 * 109.46974 * 299.09238 * 1 2 3 28 27 H 1.09005 * 109.46667 * 59.09230 * 1 2 3 29 28 H 1.08990 * 109.46968 * 179.09056 * 1 2 3 30 29 H 1.09001 * 109.46989 * 180.90662 * 3 2 1 31 30 H 1.09001 * 109.46681 * 300.90945 * 3 2 1 32 31 H 1.09002 * 109.46660 * 60.90443 * 3 2 1 33 32 H 1.08995 * 117.53923 * 1.24271 * 7 6 5 34 33 H 1.09004 * 117.54290 * 146.50751 * 7 6 5 35 34 H 1.08998 * 117.35322 * 358.95258 * 8 6 5 36 35 H 1.08998 * 109.21334 * 133.61915 * 9 8 6 37 36 H 1.09000 * 109.21425 * 252.94960 * 9 8 6 38 37 H 1.08997 * 109.47142 * 300.00479 * 13 11 10 39 38 H 1.08999 * 109.47029 * 60.00201 * 13 11 10 40 39 H 0.97006 * 126.29199 * 180.14957 * 17 16 15 41 40 H 1.08997 * 108.97717 * 176.54081 * 21 10 9 42 41 H 1.09000 * 108.97795 * 295.33106 * 21 10 9 43 42 H 1.09000 * 109.89107 * 197.73519 * 22 21 10 44 43 H 1.09001 * 107.26568 * 79.78223 * 22 21 10 45 44 H 1.08998 * 109.47520 * 61.44947 * 25 24 23 46 45 H 1.09002 * 109.47500 * 181.45770 * 25 24 23 47 46 H 1.09009 * 109.46879 * 301.45289 * 25 24 23 48 47 H 1.09001 * 109.47433 * 58.54611 * 26 24 23 49 48 H 1.08996 * 109.47467 * 178.54887 * 26 24 23 50 49 H 1.09000 * 109.47292 * 298.54805 * 26 24 23 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5301 0.0000 0.0000 3 6 2.0644 1.4337 0.0000 4 8 2.0329 -0.7240 1.1426 5 6 2.0006 -3.4083 1.3927 6 6 3.2391 -4.1973 1.7895 7 6 2.3653 -4.6600 0.6119 8 6 1.5912 -5.9567 0.8318 9 7 0.3681 -5.7075 1.5803 10 6 -0.7525 -6.3711 1.2337 11 8 -0.7299 -7.1599 0.3128 12 6 -2.0335 -6.1337 1.9912 13 16 -3.3476 -7.1635 1.2919 14 6 -4.6886 -6.6992 2.3364 15 7 -4.6275 -5.8432 3.3153 16 7 -5.9013 -5.7532 3.8931 17 6 -6.7107 -6.5963 3.2194 18 8 -7.8928 -6.7903 3.4411 19 7 -5.9739 -7.1856 2.2567 20 6 0.3124 -4.7691 2.6884 21 6 0.7904 -3.3900 2.3002 22 8 2.8255 -1.8653 -0.6585 23 6 2.0674 -0.7738 -1.2212 24 6 2.9732 0.1250 -2.0654 25 6 0.9107 -1.3086 -2.0676 26 1 -0.3633 0.4997 0.8980 27 1 -0.3633 0.5279 -0.8818 28 1 -0.3633 -1.0275 -0.0163 29 1 3.1541 1.4153 -0.0163 30 1 1.6966 1.9585 -0.8817 31 1 1.7230 1.9486 0.8980 32 1 4.2105 -3.7618 1.5554 33 1 3.1929 -4.7786 2.7105 34 1 2.7670 -4.5246 -0.3923 35 1 1.3377 -6.3915 -0.1350 36 1 2.2151 -6.6572 1.3870 37 1 -1.8885 -6.3917 3.0402 38 1 -2.3139 -5.0835 1.9108 39 1 -6.1537 -5.1906 4.6419 40 1 -0.7144 -4.7066 3.0487 41 1 0.9490 -5.1341 3.4944 42 1 1.0310 -2.8155 3.1947 43 1 -0.0311 -2.8975 1.7799 44 1 3.3903 -0.4520 -2.8907 45 1 2.3918 0.9576 -2.4614 46 1 3.7830 0.5098 -1.4453 47 1 0.2669 -1.9342 -1.4493 48 1 0.3336 -0.4731 -2.4637 49 1 1.3074 -1.8998 -2.8930 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300024358185.mol2 50 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 11:52:13 Heat of formation + Delta-G solvation = 60.910477 kcal Electronic energy + Delta-G solvation = -33983.092877 eV Core-core repulsion = 29307.806719 eV Total energy + Delta-G solvation = -4675.286157 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 368.170 amu Computer time = 10.51 seconds Orbital eigenvalues (eV) -42.00454 -41.57896 -39.73172 -39.12307 -37.32623 -36.13122 -33.77734 -33.25708 -32.29307 -31.63192 -31.58257 -30.02183 -29.99777 -29.57093 -27.63948 -26.50872 -25.64813 -23.39373 -23.02296 -22.86807 -21.96707 -21.44981 -19.19012 -18.61471 -18.58388 -18.33533 -17.60260 -17.11865 -16.74464 -16.64615 -16.34580 -16.30621 -16.05341 -15.83422 -15.60577 -15.46963 -15.35468 -15.05046 -14.44261 -14.27936 -14.08502 -14.02716 -13.83393 -13.63589 -13.48548 -13.41796 -13.29207 -13.08905 -13.01972 -12.99449 -12.93224 -12.68298 -12.35951 -12.20721 -11.90667 -11.82443 -11.76133 -11.59674 -11.56011 -11.19326 -10.83789 -10.69946 -10.20214 -10.16514 -9.82672 -9.56273 -9.12462 -8.93498 -8.37011 -5.50450 -2.16651 0.29393 1.17582 1.27510 1.54705 1.57242 1.99590 2.46765 2.65971 2.74325 2.88647 2.94428 3.12036 3.52511 3.60662 3.80525 3.88993 3.97628 4.01970 4.07138 4.11619 4.22558 4.28040 4.32431 4.36177 4.39733 4.55490 4.56213 4.60537 4.62391 4.62995 4.70205 4.70703 4.72238 4.74007 4.76318 4.79186 4.82296 4.97514 4.98287 5.08659 5.14979 5.21460 5.36569 5.37311 5.58910 5.80838 5.96557 6.07563 6.40622 6.63286 6.77807 7.74221 7.92688 Molecular weight = 368.17amu Principal moments of inertia in cm(-1) A = 0.011435 B = 0.002449 C = 0.002227 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2448.134848 B =11429.679203 C =12571.458788 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.147 4.147 2 C 0.139 3.861 3 C -0.143 4.143 4 O -0.619 6.619 5 C 0.275 3.725 6 C -0.119 4.119 7 C -0.142 4.142 8 C 0.137 3.863 9 N -0.603 5.603 10 C 0.546 3.454 11 O -0.541 6.541 12 C -0.149 4.149 13 S 0.054 5.946 14 C 0.192 3.808 15 N -0.371 5.371 16 N -0.574 5.574 17 C 0.555 3.445 18 O -0.688 6.688 19 N -0.693 5.693 20 C 0.121 3.879 21 C -0.133 4.133 22 O -0.627 6.627 23 C 0.141 3.859 24 C -0.143 4.143 25 C -0.146 4.146 26 H 0.059 0.941 27 H 0.072 0.928 28 H 0.050 0.950 29 H 0.049 0.951 30 H 0.076 0.924 31 H 0.057 0.943 32 H 0.149 0.851 33 H 0.199 0.801 34 H 0.154 0.846 35 H 0.099 0.901 36 H 0.141 0.859 37 H 0.146 0.854 38 H 0.134 0.866 39 H 0.420 0.580 40 H 0.132 0.868 41 H 0.141 0.859 42 H 0.143 0.857 43 H 0.096 0.904 44 H 0.057 0.943 45 H 0.076 0.924 46 H 0.050 0.950 47 H 0.048 0.952 48 H 0.073 0.927 49 H 0.057 0.943 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 28.114 8.339 -0.522 29.330 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 C -0.205 4.205 2 C 0.081 3.919 3 C -0.200 4.200 4 O -0.559 6.559 5 C 0.271 3.729 6 C -0.153 4.153 7 C -0.160 4.160 8 C 0.016 3.984 9 N -0.335 5.335 10 C 0.333 3.667 11 O -0.418 6.418 12 C -0.300 4.300 13 S 0.279 5.721 14 C -0.200 4.200 15 N -0.214 5.214 16 N -0.324 5.324 17 C 0.246 3.754 18 O -0.576 6.576 19 N -0.467 5.467 20 C -0.002 4.002 21 C -0.170 4.170 22 O -0.567 6.567 23 C 0.084 3.916 24 C -0.200 4.200 25 C -0.204 4.204 26 H 0.078 0.922 27 H 0.091 0.909 28 H 0.069 0.931 29 H 0.068 0.932 30 H 0.095 0.905 31 H 0.076 0.924 32 H 0.166 0.834 33 H 0.216 0.784 34 H 0.171 0.829 35 H 0.118 0.882 36 H 0.159 0.841 37 H 0.164 0.836 38 H 0.152 0.848 39 H 0.264 0.736 40 H 0.150 0.850 41 H 0.159 0.841 42 H 0.161 0.839 43 H 0.115 0.885 44 H 0.076 0.924 45 H 0.095 0.905 46 H 0.069 0.931 47 H 0.067 0.933 48 H 0.092 0.908 49 H 0.075 0.925 Dipole moment (debyes) X Y Z Total from point charges 28.002 6.622 -1.435 28.810 hybrid contribution -1.033 2.465 0.827 2.798 sum 26.969 9.087 -0.608 28.465 Atomic orbital electron populations 1.22473 0.94332 1.01633 1.02029 1.23107 0.91310 0.89515 0.87947 1.22399 1.01201 0.94474 1.01923 1.94909 1.79378 1.55295 1.26297 1.33271 1.00516 0.48576 0.90540 1.25371 0.97177 0.91653 1.01132 1.24336 1.01347 0.89207 1.01099 1.21450 0.84614 0.92528 0.99857 1.47325 1.09190 1.42532 1.34494 1.19763 0.84144 0.80168 0.82666 1.90780 1.84765 1.36088 1.30133 1.23741 0.94007 1.06253 1.06024 1.85855 0.94712 1.53616 1.37925 1.26739 0.98402 0.96791 0.98072 1.76788 1.01809 1.27189 1.15583 1.48418 1.08001 1.42251 1.33746 1.19702 0.87596 0.83263 0.84796 1.90641 1.15399 1.74549 1.76966 1.74248 1.02751 1.38566 1.31137 1.21745 1.07482 0.82412 0.88523 1.21960 0.94627 1.00419 1.00034 1.94888 1.68824 1.43850 1.49183 1.23071 0.92012 0.90882 0.85647 1.22400 0.99523 0.99647 0.98402 1.22454 0.98142 1.01155 0.98619 0.92208 0.90888 0.93075 0.93154 0.90526 0.92385 0.83351 0.78430 0.82896 0.88247 0.84138 0.83631 0.84818 0.73623 0.85045 0.84107 0.83869 0.88533 0.92438 0.90545 0.93139 0.93314 0.90801 0.92461 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 108. 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 C -0.15 -3.56 7.80 71.98 0.56 -3.00 16 2 C 0.14 4.00 1.57 -10.37 -0.02 3.98 16 3 C -0.14 -3.53 7.79 71.98 0.56 -2.97 16 4 O -0.62 -21.32 14.19 -125.78 -1.78 -23.10 16 5 C 0.27 3.20 6.33 -11.99 -0.08 3.12 16 6 C -0.12 -0.23 9.76 30.56 0.30 0.07 16 7 C -0.14 -1.03 6.14 -11.00 -0.07 -1.10 16 8 C 0.14 0.81 6.22 86.43 0.54 1.35 16 9 N -0.60 -5.28 3.02 -831.72 -2.51 -7.79 16 10 C 0.55 10.24 7.65 87.66 0.67 10.91 16 11 O -0.54 -14.60 15.17 -3.02 -0.05 -14.65 16 12 C -0.15 -3.29 3.94 71.24 0.28 -3.01 16 13 S 0.05 1.98 21.45 -56.49 -1.21 0.77 16 14 C 0.19 9.37 8.33 179.50 1.49 10.87 16 15 N -0.37 -17.03 11.98 -56.74 -0.68 -17.71 16 16 N -0.57 -29.27 7.39 -184.37 -1.36 -30.63 16 17 C 0.56 34.50 9.41 179.01 1.68 36.19 16 18 O -0.69 -47.19 18.06 -4.74 -0.09 -47.28 16 19 N -0.69 -41.93 11.63 -323.75 -3.77 -45.70 16 20 C 0.12 0.29 5.93 85.96 0.51 0.80 16 21 C -0.13 -0.90 5.97 29.39 0.18 -0.72 16 22 O -0.63 -21.45 13.90 -125.78 -1.75 -23.20 16 23 C 0.14 4.08 1.57 -10.38 -0.02 4.06 16 24 C -0.14 -3.52 7.79 71.98 0.56 -2.95 16 25 C -0.15 -3.61 7.79 71.98 0.56 -3.05 16 26 H 0.06 1.41 8.14 -2.39 -0.02 1.39 16 27 H 0.07 1.46 7.10 -2.38 -0.02 1.44 16 28 H 0.05 1.27 6.53 -2.39 -0.02 1.25 16 29 H 0.05 1.34 6.52 -2.39 -0.02 1.32 16 30 H 0.08 1.48 7.10 -2.39 -0.02 1.46 16 31 H 0.06 1.40 8.14 -2.39 -0.02 1.38 16 32 H 0.15 0.62 8.14 -2.39 -0.02 0.60 16 33 H 0.20 -1.61 8.12 -2.39 -0.02 -1.63 16 34 H 0.15 1.81 7.97 -2.39 -0.02 1.79 16 35 H 0.10 1.11 7.01 -2.39 -0.02 1.09 16 36 H 0.14 -0.15 8.12 -2.39 -0.02 -0.17 16 37 H 0.15 2.59 7.79 -2.40 -0.02 2.58 16 38 H 0.13 2.69 7.66 -2.40 -0.02 2.67 16 39 H 0.42 18.31 8.96 -213.27 -1.91 16.39 16 40 H 0.13 0.38 5.50 -2.39 -0.01 0.37 16 41 H 0.14 -0.87 8.14 -2.39 -0.02 -0.89 16 42 H 0.14 0.53 8.14 -2.39 -0.02 0.51 16 43 H 0.10 1.14 8.13 -2.39 -0.02 1.12 16 44 H 0.06 1.38 8.14 -2.39 -0.02 1.36 16 45 H 0.08 1.47 7.10 -2.39 -0.02 1.45 16 46 H 0.05 1.34 6.52 -2.38 -0.02 1.32 16 47 H 0.05 1.25 6.53 -2.39 -0.02 1.24 16 48 H 0.07 1.49 7.10 -2.39 -0.02 1.47 16 49 H 0.06 1.39 8.14 -2.39 -0.02 1.37 16 Total: -1.00 -106.08 401.51 -7.80 -113.88 By element: Atomic # 1 Polarization: 43.21 SS G_CDS: -2.32 Total: 40.88 kcal Atomic # 6 Polarization: 46.82 SS G_CDS: 7.72 Total: 54.54 kcal Atomic # 7 Polarization: -93.52 SS G_CDS: -8.32 Total: -101.84 kcal Atomic # 8 Polarization: -104.57 SS G_CDS: -3.66 Total: -108.23 kcal Atomic # 16 Polarization: 1.98 SS G_CDS: -1.21 Total: 0.77 kcal Total: -106.08 -7.80 -113.88 kcal The number of atoms in the molecule is 49 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. REAL300024358185.mol2 50 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 174.788 kcal (2) G-P(sol) polarization free energy of solvation -106.079 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 68.709 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.798 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -113.878 kcal (6) G-S(sol) free energy of system = (1) + (5) 60.910 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.51 seconds