Wall clock time and date at job start Mon Jan 13 2020 20:52:53 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 1.21286 * 1 3 3 C 1.50698 * 120.00161 * 2 1 4 4 C 1.52997 * 109.47059 * 359.97438 * 3 2 1 5 5 O 1.42662 * 109.50325 * 294.89354 * 4 3 2 6 Xx 1.42104 * 108.79565 * 240.01622 * 5 4 3 7 6 O 1.42005 * 126.47590 * 179.97438 * 6 5 4 8 7 C 1.57019 * 107.04478 * 359.97438 * 6 5 4 9 8 C 1.39053 * 132.97675 * 179.97438 * 8 6 5 10 9 C 1.38113 * 119.70721 * 180.02562 * 9 8 6 11 10 C 1.38350 * 120.05872 * 359.97438 * 10 9 8 12 11 C 1.38406 * 120.38021 * 0.02562 * 11 10 9 13 12 C 1.37926 * 120.07791 * 359.97438 * 12 11 10 14 13 N 1.34783 * 120.00074 * 179.97438 * 2 1 3 15 14 C 1.39923 * 119.99497 * 5.27148 * 14 2 1 16 15 C 1.38905 * 120.03758 * 213.57010 * 15 14 2 17 16 C 1.38173 * 120.06590 * 180.28307 * 16 15 14 18 17 C 1.38138 * 120.13864 * 359.74755 * 17 16 15 19 18 C 1.38919 * 120.07476 * 359.97438 * 18 17 16 20 19 N 1.40138 * 120.03657 * 180.02562 * 19 18 17 21 20 N 1.40016 * 126.26186 * 180.02562 * 20 19 18 22 21 N 1.23650 * 109.31970 * 180.02562 * 21 20 19 23 22 N 1.40027 * 109.31337 * 359.97438 * 22 21 20 24 23 C 1.35049 * 107.48154 * 359.73933 * 23 22 21 25 24 O 1.21811 * 126.79674 * 180.26239 * 24 23 22 26 25 C 1.38710 * 119.93122 * 0.02562 * 19 18 17 27 26 H 1.09004 * 109.47356 * 119.99510 * 3 2 1 28 27 H 1.09005 * 109.47153 * 239.99599 * 3 2 1 29 28 H 1.08997 * 109.50001 * 54.92723 * 4 3 2 30 29 H 0.96689 * 114.00202 * 0.03776 * 7 6 5 31 30 H 1.07995 * 120.14987 * 0.02562 * 9 8 6 32 31 H 1.07999 * 119.96810 * 180.02562 * 10 9 8 33 32 H 1.08000 * 119.80455 * 180.02562 * 11 10 9 34 33 H 1.08008 * 119.95998 * 180.02562 * 12 11 10 35 34 H 0.96997 * 120.00144 * 185.28286 * 14 2 1 36 35 H 1.07996 * 119.96481 * 0.02562 * 16 15 14 37 36 H 1.08000 * 119.93279 * 179.72641 * 17 16 15 38 37 H 1.08005 * 119.96521 * 179.97438 * 18 17 16 39 38 H 1.08006 * 120.06482 * 179.97438 * 26 19 18 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 1.2129 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 6 0.9722 2.4680 -0.0006 5 8 0.2329 2.4619 -1.2208 6 8 -0.0930 4.0781 -3.1487 7 6 1.4350 4.5360 -1.0065 8 6 2.0001 5.7981 -1.1532 9 6 2.8434 6.2882 -0.1754 10 6 3.1231 5.5256 0.9445 11 6 2.5624 4.2690 1.0936 12 6 1.7187 3.7691 0.1237 13 7 1.8868 -1.1672 0.0005 14 6 1.1915 -2.3764 -0.1103 15 6 1.6589 -3.5097 0.5430 16 6 0.9761 -4.7054 0.4293 17 6 -0.1759 -4.7768 -0.3297 18 6 -0.6517 -3.6457 -0.9809 19 7 -1.8207 -3.7189 -1.7503 20 7 -2.4135 -2.6663 -2.4583 21 7 -3.4318 -3.0777 -3.0264 22 7 -3.6015 -4.4388 -2.7445 23 6 -2.5782 -4.8191 -1.9495 24 8 -2.3798 -5.9331 -1.4985 25 6 0.0314 -2.4437 -0.8688 26 1 2.5930 1.3629 0.8900 27 1 2.5931 1.3628 -0.8900 28 1 0.2867 2.3611 0.8400 29 1 -0.6752 3.4153 -3.5444 30 1 1.7805 6.3924 -2.0277 31 1 3.2843 7.2680 -0.2848 32 1 3.7829 5.9131 1.7067 33 1 2.7851 3.6796 1.9708 34 1 2.8537 -1.1690 0.0779 35 1 2.5593 -3.4570 1.1371 36 1 1.3438 -5.5862 0.9346 37 1 -0.7072 -5.7131 -0.4171 38 1 -0.3364 -1.5631 -1.3744 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) 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 REAL300019969677.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 20:52:53 Heat of formation + Delta-G solvation = 137.928032 kcal Electronic energy + Delta-G solvation = -29776.034501 eV Core-core repulsion = 25241.604930 eV Total energy + Delta-G solvation = -4534.429571 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 339.115 amu Computer time = 11.74 seconds Orbital eigenvalues (eV) -42.78842 -41.65415 -40.91934 -39.64319 -38.26443 -36.89660 -36.10964 -34.49214 -32.78901 -32.59683 -31.85907 -31.77456 -31.57153 -30.58381 -29.75810 -25.85716 -24.94635 -24.12955 -23.53190 -22.86488 -22.23446 -21.68476 -21.10252 -19.51786 -18.51143 -17.49614 -17.35719 -17.31302 -17.15364 -16.99210 -16.58571 -16.46479 -16.00353 -15.84929 -15.46422 -15.34809 -15.18476 -14.77786 -14.56326 -14.38605 -14.22900 -14.14836 -13.97824 -13.93565 -13.66503 -13.43117 -12.93871 -12.85399 -12.72304 -12.45174 -12.15825 -11.54019 -11.20516 -11.10494 -11.02613 -10.96848 -10.65708 -10.56225 -10.32019 -9.80708 -9.69141 -9.34778 -8.96456 -6.83593 -2.80666 -0.56601 -0.29144 0.05482 0.25152 1.15384 1.49842 1.60749 1.95821 2.13480 2.22251 2.79962 2.84614 2.87029 3.38957 3.51704 3.69350 3.74741 3.84319 3.91953 3.96625 4.06703 4.15458 4.21465 4.27163 4.28558 4.36505 4.49726 4.56067 4.67946 4.74472 4.76054 4.84727 4.94160 5.03199 5.18623 5.21928 5.31440 5.32943 5.43128 5.44339 5.64457 5.68332 6.07077 6.43997 6.44669 7.19692 7.27305 7.78408 Molecular weight = 339.12amu Principal moments of inertia in cm(-1) A = 0.016281 B = 0.002841 C = 0.002463 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1719.387850 B = 9854.182280 C =11365.527645 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.560 6.560 2 C 0.499 3.501 3 C -0.141 4.141 4 C 0.106 3.894 5 O -0.461 6.461 6 O -0.793 6.793 7 C 0.259 3.741 8 C -0.122 4.122 9 C -0.045 4.045 10 C -0.066 4.066 11 C -0.056 4.056 12 C -0.075 4.075 13 N -0.653 5.653 14 C 0.167 3.833 15 C -0.142 4.142 16 C -0.061 4.061 17 C -0.186 4.186 18 C 0.160 3.840 19 N -0.453 5.453 20 N -0.092 5.092 21 N -0.058 5.058 22 N -0.542 5.542 23 C 0.543 3.457 24 O -0.629 6.629 25 C -0.164 4.164 26 H 0.170 0.830 27 H 0.114 0.886 28 H 0.106 0.894 29 H 0.321 0.679 30 H 0.174 0.826 31 H 0.216 0.784 32 H 0.216 0.784 33 H 0.215 0.785 34 H 0.436 0.564 35 H 0.188 0.812 36 H 0.175 0.825 37 H 0.123 0.877 38 H 0.107 0.893 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 32.942 27.376 19.607 47.107 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 -0.436 6.436 2 C 0.289 3.711 3 C -0.180 4.180 4 C 0.042 3.958 5 O -0.408 6.408 6 O -0.621 6.621 7 C 0.251 3.749 8 C -0.139 4.139 9 C -0.062 4.062 10 C -0.083 4.083 11 C -0.073 4.073 12 C -0.075 4.075 13 N -0.301 5.301 14 C 0.072 3.928 15 C -0.162 4.162 16 C -0.080 4.080 17 C -0.209 4.209 18 C 0.064 3.936 19 N -0.275 5.275 20 N -0.089 5.089 21 N -0.056 5.056 22 N -0.432 5.432 23 C 0.237 3.763 24 O -0.511 6.511 25 C -0.188 4.188 26 H 0.188 0.812 27 H 0.132 0.868 28 H 0.122 0.878 29 H 0.154 0.846 30 H 0.192 0.808 31 H 0.233 0.767 32 H 0.233 0.767 33 H 0.231 0.769 34 H 0.277 0.723 35 H 0.206 0.794 36 H 0.192 0.808 37 H 0.141 0.859 38 H 0.125 0.875 Dipole moment (debyes) X Y Z Total from point charges 31.727 27.949 19.215 46.443 hybrid contribution -1.587 -1.799 -1.545 2.853 sum 30.141 26.149 17.670 43.640 Atomic orbital electron populations 1.90858 1.17001 1.87782 1.48002 1.21634 0.88137 0.86821 0.74528 1.22344 0.98776 0.88342 1.08534 1.20545 0.93032 0.89614 0.92575 1.95223 1.57059 1.59626 1.28873 1.93327 1.69900 1.43460 1.55460 1.30129 0.82345 0.92210 0.70218 1.22318 0.96494 0.90961 1.04127 1.22077 0.92758 1.02504 0.88839 1.22376 0.96680 0.91238 0.98009 1.21784 0.91609 0.97347 0.96541 1.22334 0.99440 0.95104 0.90643 1.43319 1.11514 1.02549 1.72767 1.17502 0.92382 0.87736 0.95230 1.21282 1.03510 0.90209 1.01234 1.21204 0.91619 0.99565 0.95582 1.21488 1.00431 0.97408 1.01524 1.18079 0.85573 0.96138 0.93767 1.50009 1.24245 1.09209 1.44071 1.79575 1.07560 1.11991 1.09732 1.78914 1.08157 1.06506 1.12033 1.80281 1.26706 1.00486 1.35714 1.20507 0.84607 0.85557 0.85658 1.90611 1.78078 1.20474 1.61982 1.20659 0.98844 0.95737 1.03555 0.81235 0.86782 0.87766 0.84630 0.80840 0.76712 0.76697 0.76870 0.72272 0.79437 0.80775 0.85889 0.87489 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 158. 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 -24.90 13.11 10.64 0.14 -24.76 16 2 C 0.50 14.55 7.45 87.66 0.65 15.21 16 3 C -0.14 -2.27 5.40 29.85 0.16 -2.11 16 4 C 0.11 2.51 3.12 29.79 0.09 2.60 16 5 O -0.46 -19.60 13.93 -121.96 -1.70 -21.30 16 6 O -0.79 -39.53 18.54 -128.58 -2.38 -41.92 16 7 C 0.26 4.75 10.28 22.77 0.23 4.99 16 8 C -0.12 -0.77 10.09 22.44 0.23 -0.55 16 9 C -0.04 0.28 10.04 22.27 0.22 0.50 16 10 C -0.07 0.65 10.04 22.34 0.22 0.87 16 11 C -0.06 0.23 10.04 22.24 0.22 0.45 16 12 C -0.07 -0.80 5.57 -19.69 -0.11 -0.91 16 13 N -0.65 -15.27 5.34 -303.55 -1.62 -16.89 16 14 C 0.17 5.56 6.28 38.14 0.24 5.80 16 15 C -0.14 -3.59 9.96 22.41 0.22 -3.37 16 16 C -0.06 -1.89 10.03 22.23 0.22 -1.66 16 17 C -0.19 -8.63 9.40 22.41 0.21 -8.42 16 18 C 0.16 8.65 6.69 38.09 0.25 8.90 16 19 N -0.45 -28.91 3.80 -316.30 -1.20 -30.11 16 20 N -0.09 -5.98 12.85 37.02 0.48 -5.51 16 21 N -0.06 -3.84 13.66 37.02 0.51 -3.34 16 22 N -0.54 -37.79 12.93 -184.04 -2.38 -40.17 16 23 C 0.54 37.42 9.05 178.88 1.62 39.04 16 24 O -0.63 -43.78 15.32 -4.70 -0.07 -43.86 16 25 C -0.16 -7.89 8.27 22.51 0.19 -7.70 16 26 H 0.17 0.24 8.14 -2.38 -0.02 0.22 16 27 H 0.11 1.69 8.14 -2.38 -0.02 1.67 16 28 H 0.11 2.61 7.95 -2.39 -0.02 2.59 16 29 H 0.32 16.27 9.30 -74.06 -0.69 15.58 16 30 H 0.17 1.18 8.06 -2.91 -0.02 1.16 16 31 H 0.22 -3.13 8.06 -2.91 -0.02 -3.16 16 32 H 0.22 -4.08 8.06 -2.91 -0.02 -4.10 16 33 H 0.21 -2.62 8.06 -2.91 -0.02 -2.65 16 34 H 0.44 4.73 8.82 -92.71 -0.82 3.91 16 35 H 0.19 2.38 8.06 -2.91 -0.02 2.36 16 36 H 0.17 3.78 8.06 -2.91 -0.02 3.75 16 37 H 0.12 6.47 5.52 -2.91 -0.02 6.46 16 38 H 0.11 5.97 6.06 -2.91 -0.02 5.96 16 Total: -1.00 -135.37 343.45 -5.09 -140.46 By element: Atomic # 1 Polarization: 35.48 SS G_CDS: -1.74 Total: 33.74 kcal Atomic # 6 Polarization: 48.77 SS G_CDS: 4.88 Total: 53.65 kcal Atomic # 7 Polarization: -91.80 SS G_CDS: -4.22 Total: -96.02 kcal Atomic # 8 Polarization: -127.82 SS G_CDS: -4.02 Total: -131.83 kcal Total: -135.37 -5.09 -140.46 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. REAL300019969677.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 278.393 kcal (2) G-P(sol) polarization free energy of solvation -135.374 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 143.019 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.091 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -140.465 kcal (6) G-S(sol) free energy of system = (1) + (5) 137.928 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.74 seconds