Wall clock time and date at job start Wed Jan 15 2020 14:19:00 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 1.21284 * 1 3 3 C 1.50696 * 120.00109 * 2 1 4 4 C 1.53002 * 109.47303 * 0.02562 * 3 2 1 5 5 O 1.42661 * 109.49795 * 294.22176 * 4 3 2 6 Xx 1.42019 * 108.83333 * 239.99940 * 5 4 3 7 6 O 1.42002 * 126.49216 * 180.02562 * 6 5 4 8 7 C 1.57025 * 107.03228 * 0.03819 * 6 5 4 9 8 C 1.39088 * 132.97611 * 179.97438 * 8 6 5 10 9 C 1.38062 * 119.71581 * 180.02562 * 9 8 6 11 10 C 1.38403 * 120.05359 * 359.97438 * 10 9 8 12 11 C 1.38365 * 120.38227 * 359.97438 * 11 10 9 13 12 C 1.37984 * 120.07237 * 0.04214 * 12 11 10 14 13 N 1.34777 * 119.99754 * 179.97438 * 2 1 3 15 14 C 1.46506 * 119.99873 * 0.02562 * 14 2 1 16 15 C 1.53002 * 109.47035 * 179.97438 * 15 14 2 17 16 O 1.42898 * 109.46791 * 299.99784 * 16 15 14 18 17 C 1.52996 * 109.46969 * 179.97438 * 16 15 14 19 18 N 1.46501 * 109.47088 * 184.99743 * 18 16 15 20 19 C 1.34769 * 120.00504 * 180.02562 * 19 18 16 21 20 O 1.21593 * 119.99682 * 0.02562 * 20 19 18 22 21 C 1.47508 * 120.00546 * 180.02562 * 20 19 18 23 22 N 1.31174 * 122.57664 * 359.71198 * 22 20 19 24 23 S 1.56197 * 108.93470 * 179.89060 * 23 22 20 25 24 N 1.69339 * 97.39863 * 0.32208 * 24 23 22 26 25 C 1.30917 * 106.29874 * 359.81311 * 25 24 23 27 26 O 1.35797 * 123.73842 * 179.97438 * 26 25 24 28 27 H 1.09000 * 109.46978 * 120.00132 * 3 2 1 29 28 H 1.08996 * 109.47197 * 239.99769 * 3 2 1 30 29 H 1.08997 * 109.50055 * 54.29491 * 4 3 2 31 30 H 0.96704 * 114.00043 * 0.02562 * 7 6 5 32 31 H 1.07997 * 120.14026 * 0.04036 * 9 8 6 33 32 H 1.08001 * 119.97751 * 179.97438 * 10 9 8 34 33 H 1.07998 * 119.80873 * 180.02562 * 11 10 9 35 34 H 1.08000 * 119.96206 * 180.02562 * 12 11 10 36 35 H 0.96999 * 120.00047 * 179.97438 * 14 2 1 37 36 H 1.09004 * 109.47073 * 299.99562 * 15 14 2 38 37 H 1.09000 * 109.47212 * 59.99645 * 15 14 2 39 38 H 1.09004 * 109.47059 * 59.99372 * 16 15 14 40 39 H 0.96698 * 114.00171 * 300.00199 * 17 16 15 41 40 H 1.09000 * 109.47315 * 304.99631 * 18 16 15 42 41 H 1.09003 * 109.47204 * 65.00512 * 18 16 15 43 42 H 0.97005 * 119.99489 * 0.02562 * 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9721 2.4680 0.0006 5 8 0.2429 2.4717 -1.2255 6 8 -0.0694 4.1025 -3.1426 7 6 1.4432 4.5432 -0.9860 8 6 2.0095 5.8066 -1.1186 9 6 2.8457 6.2889 -0.1316 10 6 3.1176 5.5171 0.9846 11 6 2.5552 4.2602 1.1203 12 6 1.7182 3.7677 0.1400 13 7 1.8867 -1.1672 0.0005 14 6 1.1541 -2.4360 0.0005 15 6 2.1483 -3.5989 0.0005 16 8 2.9697 -3.5233 -1.1663 17 6 1.3832 -4.9239 0.0012 18 7 2.3306 -6.0348 0.1215 19 6 1.8806 -7.3050 0.1430 20 8 0.6882 -7.5289 0.0620 21 6 2.8345 -8.4235 0.2647 22 7 4.1306 -8.2404 0.3498 23 16 4.8322 -9.6308 0.4689 24 7 3.4355 -10.5861 0.4049 25 6 2.4283 -9.7572 0.2923 26 8 1.1317 -10.1525 0.2108 27 1 2.5930 1.3627 0.8900 28 1 2.5930 1.3628 -0.8899 29 1 0.2803 2.3548 0.8352 30 1 -0.6486 3.4427 -3.5480 31 1 1.7958 6.4079 -1.9899 32 1 3.2880 7.2692 -0.2304 33 1 3.7720 5.8984 1.7546 34 1 2.7717 3.6639 1.9943 35 1 2.8567 -1.1673 0.0001 36 1 0.5271 -2.4935 0.8904 37 1 0.5277 -2.4938 -0.8897 38 1 2.7750 -3.5412 0.8905 39 1 2.4776 -3.5685 -1.9974 40 1 0.6913 -4.9436 0.8433 41 1 0.8251 -5.0217 -0.9301 42 1 3.2819 -5.8561 0.1857 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 REAL300032497032.mol2 43 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 14:19:00 Heat of formation + Delta-G solvation = -47.041408 kcal Electronic energy + Delta-G solvation = -32346.235477 eV Core-core repulsion = 27266.375845 eV Total energy + Delta-G solvation = -5079.859632 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 380.107 amu Computer time = 17.36 seconds Orbital eigenvalues (eV) -41.38918 -41.22844 -40.61619 -39.64396 -38.68466 -36.81591 -35.65362 -35.29088 -34.58487 -32.79872 -32.63303 -32.33139 -31.82420 -31.75517 -30.54083 -27.96710 -26.33196 -25.13046 -23.58152 -23.05524 -22.40521 -22.07054 -21.22591 -20.83503 -19.54813 -18.69522 -18.60163 -17.92246 -17.52950 -17.30062 -17.11830 -16.67990 -16.60671 -16.47899 -16.16351 -15.92809 -15.49781 -15.37223 -15.29021 -15.21669 -15.09363 -14.79026 -14.59220 -14.48118 -14.17531 -13.99023 -13.79344 -13.65653 -13.46753 -13.29596 -12.79362 -12.59382 -12.43844 -12.39968 -12.13914 -11.46196 -11.32909 -11.13768 -11.08749 -11.01649 -10.92611 -10.66232 -10.59059 -10.31024 -10.21980 -10.13707 -9.89197 -9.81674 -8.57712 -6.84270 -2.83823 -0.56458 -0.43791 -0.29741 0.75247 1.30960 1.55273 1.62543 1.87153 2.10454 2.30857 2.48154 2.81537 2.89530 3.32323 3.38863 3.59134 3.62100 3.70500 3.74607 3.84243 3.88255 3.93417 3.98835 4.09422 4.13602 4.27790 4.34418 4.38963 4.54924 4.60167 4.66416 4.68594 4.74113 4.77220 4.92967 4.93992 5.02880 5.30027 5.31236 5.38700 5.43220 6.17909 6.47706 6.51381 6.53651 6.62032 7.08782 7.21867 7.25694 Molecular weight = 380.11amu Principal moments of inertia in cm(-1) A = 0.020587 B = 0.001336 C = 0.001292 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1359.756734 B =20959.095203 C =21668.981926 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.585 6.585 2 C 0.508 3.492 3 C -0.149 4.149 4 C 0.112 3.888 5 O -0.459 6.459 6 O -0.785 6.785 7 C 0.260 3.740 8 C -0.121 4.121 9 C -0.046 4.046 10 C -0.069 4.069 11 C -0.060 4.060 12 C -0.076 4.076 13 N -0.709 5.709 14 C 0.094 3.906 15 C 0.114 3.886 16 O -0.558 6.558 17 C 0.087 3.913 18 N -0.694 5.694 19 C 0.600 3.400 20 O -0.556 6.556 21 C -0.085 4.085 22 N -0.469 5.469 23 S 0.518 5.482 24 N -0.643 5.643 25 C 0.355 3.645 26 O -0.732 6.732 27 H 0.155 0.845 28 H 0.107 0.893 29 H 0.107 0.893 30 H 0.324 0.676 31 H 0.176 0.824 32 H 0.215 0.785 33 H 0.212 0.788 34 H 0.210 0.790 35 H 0.420 0.580 36 H 0.078 0.922 37 H 0.060 0.940 38 H 0.135 0.865 39 H 0.390 0.610 40 H 0.077 0.923 41 H 0.067 0.933 42 H 0.418 0.582 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.750 44.166 8.702 48.389 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 -0.465 6.465 2 C 0.296 3.704 3 C -0.188 4.188 4 C 0.048 3.952 5 O -0.406 6.406 6 O -0.614 6.614 7 C 0.252 3.748 8 C -0.139 4.139 9 C -0.063 4.063 10 C -0.086 4.086 11 C -0.077 4.077 12 C -0.077 4.077 13 N -0.363 5.363 14 C -0.032 4.032 15 C 0.054 3.946 16 O -0.365 6.365 17 C -0.037 4.037 18 N -0.349 5.349 19 C 0.382 3.618 20 O -0.433 6.433 21 C -0.274 4.274 22 N -0.318 5.318 23 S 0.558 5.442 24 N -0.516 5.516 25 C 0.139 3.861 26 O -0.645 6.645 27 H 0.173 0.827 28 H 0.126 0.874 29 H 0.123 0.877 30 H 0.156 0.844 31 H 0.193 0.807 32 H 0.231 0.769 33 H 0.229 0.771 34 H 0.227 0.773 35 H 0.258 0.742 36 H 0.097 0.903 37 H 0.079 0.921 38 H 0.152 0.848 39 H 0.240 0.760 40 H 0.095 0.905 41 H 0.085 0.915 42 H 0.255 0.745 Dipole moment (debyes) X Y Z Total from point charges 18.173 43.852 9.312 48.373 hybrid contribution -3.235 -1.178 -2.113 4.040 sum 14.938 42.674 7.198 45.783 Atomic orbital electron populations 1.90755 1.16593 1.88258 1.50882 1.21125 0.87795 0.86665 0.74840 1.22314 0.98974 0.89823 1.07705 1.20477 0.93018 0.89276 0.92467 1.95163 1.58000 1.58679 1.28770 1.93379 1.70351 1.43141 1.54490 1.30157 0.82915 0.92240 0.69481 1.22295 0.96437 0.91179 1.03954 1.22059 0.92978 1.02535 0.88759 1.22350 0.96655 0.91330 0.98240 1.21753 0.91945 0.97452 0.96553 1.22404 0.99449 0.95250 0.90570 1.45681 1.11239 1.04271 1.75126 1.21808 0.94813 0.83360 1.03176 1.22136 0.92068 0.89317 0.91099 1.86557 1.37487 1.95983 1.16447 1.22099 0.92534 0.85845 1.03245 1.45412 1.11747 1.03298 1.74450 1.16976 0.85964 0.82396 0.76465 1.90785 1.17210 1.84666 1.50629 1.22536 0.89848 0.96877 1.18144 1.71941 1.10370 1.33520 1.16013 1.80935 1.18583 0.85556 1.59169 1.77067 1.02073 1.28471 1.44017 1.21159 0.91718 0.87597 0.85675 1.93849 1.12100 1.86007 1.72514 0.82705 0.87450 0.87708 0.84364 0.80700 0.76858 0.77085 0.77289 0.74223 0.90343 0.92134 0.84771 0.76030 0.90500 0.91465 0.74466 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 180. 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 -0.59 -19.53 15.44 9.99 0.15 -19.38 16 2 C 0.51 10.79 7.71 87.66 0.68 11.47 16 3 C -0.15 -1.78 5.39 29.85 0.16 -1.62 16 4 C 0.11 2.03 3.12 29.79 0.09 2.12 16 5 O -0.46 -15.94 13.97 -122.15 -1.71 -17.64 16 6 O -0.78 -33.12 18.54 -128.57 -2.38 -35.50 16 7 C 0.26 3.63 10.27 22.77 0.23 3.86 16 8 C -0.12 -0.35 10.09 22.43 0.23 -0.12 16 9 C -0.05 0.40 10.04 22.27 0.22 0.62 16 10 C -0.07 0.79 10.04 22.34 0.22 1.01 16 11 C -0.06 0.37 10.04 22.24 0.22 0.59 16 12 C -0.08 -0.54 5.56 -19.69 -0.11 -0.65 16 13 N -0.71 -10.99 5.45 -463.04 -2.52 -13.51 16 14 C 0.09 1.74 5.34 86.38 0.46 2.20 16 15 C 0.11 1.95 3.08 30.59 0.09 2.04 16 16 O -0.56 -9.57 13.03 -148.98 -1.94 -11.52 16 17 C 0.09 2.32 5.31 86.38 0.46 2.78 16 18 N -0.69 -23.94 5.50 -466.30 -2.56 -26.50 16 19 C 0.60 29.87 7.81 86.69 0.68 30.54 16 20 O -0.56 -32.97 15.72 13.48 0.21 -32.76 16 21 C -0.09 -4.58 6.69 41.98 0.28 -4.30 16 22 N -0.47 -20.53 10.83 -77.91 -0.84 -21.38 16 23 S 0.52 21.62 24.20 -56.49 -1.37 20.26 16 24 N -0.64 -37.28 12.18 -177.24 -2.16 -39.44 16 25 C 0.35 23.01 8.19 85.12 0.70 23.70 16 26 O -0.73 -56.76 17.64 -73.78 -1.30 -58.06 16 27 H 0.16 0.00 8.14 -2.39 -0.02 -0.02 16 28 H 0.11 1.22 8.14 -2.39 -0.02 1.20 16 29 H 0.11 2.00 7.93 -2.39 -0.02 1.99 16 30 H 0.32 13.30 9.30 -74.05 -0.69 12.61 16 31 H 0.18 0.52 8.06 -2.91 -0.02 0.49 16 32 H 0.21 -3.52 8.06 -2.91 -0.02 -3.55 16 33 H 0.21 -4.20 8.06 -2.91 -0.02 -4.22 16 34 H 0.21 -2.82 8.06 -2.91 -0.02 -2.85 16 35 H 0.42 3.85 8.35 -92.71 -0.77 3.08 16 36 H 0.08 1.55 8.14 -2.38 -0.02 1.54 16 37 H 0.06 1.34 8.14 -2.39 -0.02 1.32 16 38 H 0.13 1.83 8.14 -2.39 -0.02 1.81 16 39 H 0.39 5.56 9.05 -74.06 -0.67 4.89 16 40 H 0.08 2.14 8.14 -2.39 -0.02 2.12 16 41 H 0.07 1.91 8.14 -2.39 -0.02 1.90 16 42 H 0.42 12.57 7.96 -92.70 -0.74 11.83 16 Total: -1.00 -132.12 392.99 -14.92 -147.04 By element: Atomic # 1 Polarization: 37.26 SS G_CDS: -3.12 Total: 34.14 kcal Atomic # 6 Polarization: 69.63 SS G_CDS: 4.62 Total: 74.26 kcal Atomic # 7 Polarization: -92.74 SS G_CDS: -8.09 Total: -100.83 kcal Atomic # 8 Polarization: -167.90 SS G_CDS: -6.97 Total: -174.86 kcal Atomic # 16 Polarization: 21.62 SS G_CDS: -1.37 Total: 20.26 kcal Total: -132.12 -14.92 -147.04 kcal The number of atoms in the molecule is 42 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. REAL300032497032.mol2 43 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 99.998 kcal (2) G-P(sol) polarization free energy of solvation -132.118 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -32.121 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -14.920 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -147.039 kcal (6) G-S(sol) free energy of system = (1) + (5) -47.041 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.36 seconds