Wall clock time and date at job start Fri Jan 17 2020 01:10:13 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= 0 * 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 1.21922 * 1 3 3 O 1.21927 * 119.99539 * 2 1 4 4 C 1.50702 * 120.00497 * 179.97438 * 2 1 3 5 5 C 1.53004 * 109.46783 * 1.29132 * 4 2 1 6 6 H 1.09003 * 109.46945 * 53.52239 * 5 4 2 7 7 C 1.53000 * 109.46838 * 173.51799 * 5 4 2 8 8 O 1.42903 * 109.47123 * 55.00315 * 7 5 4 9 9 C 1.42897 * 114.00172 * 179.97438 * 8 7 5 10 10 C 1.50703 * 109.46929 * 179.97438 * 9 8 7 11 11 C 1.38237 * 120.00178 * 269.72460 * 10 9 8 12 12 C 1.38234 * 119.99813 * 179.76673 * 11 10 9 13 13 C 1.38234 * 120.00126 * 0.50958 * 12 11 10 14 14 C 1.38238 * 119.99942 * 359.74524 * 13 12 11 15 15 C 1.38237 * 120.00178 * 0.02562 * 14 13 12 16 16 N 1.46895 * 109.47360 * 293.52011 * 5 4 2 17 17 H 1.00900 * 109.47147 * 54.57176 * 16 5 4 18 18 H 1.00897 * 109.47219 * 294.57043 * 16 5 4 19 19 C 1.46899 * 109.46955 * 174.57298 * 16 5 4 20 20 C 1.50705 * 109.46872 * 185.13311 * 19 16 5 21 21 C 1.37955 * 120.06018 * 257.51764 * 20 19 16 22 22 C 1.38394 * 120.12349 * 180.02562 * 21 20 19 23 23 C 1.38348 * 120.24101 * 359.69645 * 22 21 20 24 24 C 1.38001 * 120.12326 * 0.55747 * 23 22 21 25 25 C 1.39368 * 119.87220 * 359.46808 * 24 23 22 26 Xx 1.57003 * 120.11618 * 180.23307 * 25 24 23 27 26 O 1.41998 * 120.00228 * 46.17538 * 26 25 24 28 27 O 1.42005 * 119.99901 * 226.17283 * 26 25 24 29 28 H 1.09000 * 109.46832 * 241.29196 * 4 2 1 30 29 H 1.08998 * 109.47189 * 121.28987 * 4 2 1 31 30 H 1.08994 * 109.47211 * 175.00236 * 7 5 4 32 31 H 1.08995 * 109.47376 * 295.00589 * 7 5 4 33 32 H 1.08992 * 109.47058 * 299.99895 * 9 8 7 34 33 H 1.08999 * 109.46898 * 60.00123 * 9 8 7 35 34 H 1.07994 * 119.99721 * 0.02562 * 11 10 9 36 35 H 1.07997 * 120.00368 * 180.23326 * 12 11 10 37 36 H 1.07996 * 120.00496 * 179.72362 * 13 12 11 38 37 H 1.08004 * 120.00180 * 179.97438 * 14 13 12 39 38 H 1.07995 * 119.99860 * 179.97438 * 15 14 13 40 39 H 1.08994 * 109.47109 * 65.13548 * 19 16 5 41 40 H 1.08994 * 109.47085 * 305.12809 * 19 16 5 42 41 H 1.08004 * 119.93895 * 0.02562 * 21 20 19 43 42 H 1.07997 * 119.87417 * 179.97438 * 22 21 20 44 43 H 1.07998 * 119.94025 * 180.30362 * 23 22 21 45 44 H 1.07998 * 120.05837 * 179.74817 * 24 23 22 46 45 H 0.96702 * 113.99749 * 359.97438 * 27 26 25 47 46 H 0.96693 * 113.99731 * 5.26355 * 28 26 25 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0560 0.0000 4 6 1.9728 -1.3051 0.0006 5 6 0.9789 -2.4679 -0.0314 6 1 0.2947 -2.3380 -0.8699 7 6 1.7402 -3.7851 -0.1937 8 8 2.7188 -3.9003 0.8413 9 6 3.4893 -5.1022 0.7815 10 6 4.4846 -5.1177 1.9130 11 6 5.7455 -4.5807 1.7319 12 6 6.6567 -4.5906 2.7714 13 6 6.3107 -5.1469 3.9886 14 6 5.0516 -5.6886 4.1680 15 6 4.1387 -5.6745 3.1301 16 7 0.2160 -2.4946 1.2236 17 1 -0.2142 -1.5945 1.3749 18 1 0.8373 -2.7037 1.9905 19 6 -0.8254 -3.5275 1.1416 20 6 -1.6875 -3.4706 2.3764 21 6 -1.5150 -4.3981 3.3829 22 6 -2.3063 -4.3475 4.5172 23 6 -3.2699 -3.3638 4.6512 24 6 -3.4546 -2.4341 3.6482 25 6 -2.6608 -2.4808 2.5036 26 8 -2.9850 -0.0450 1.6833 27 8 -2.9221 -1.8431 0.0064 28 1 2.5820 -1.3724 0.9020 29 1 2.6167 -1.3532 -0.8776 30 1 1.0416 -4.6190 -0.1275 31 1 2.2348 -3.8016 -1.1648 32 1 2.8267 -5.9632 0.8681 33 1 4.0202 -5.1465 -0.1695 34 1 6.0171 -4.1498 0.7797 35 1 7.6405 -4.1678 2.6311 36 1 7.0240 -5.1587 4.7993 37 1 4.7813 -6.1236 5.1189 38 1 3.1552 -6.0981 3.2702 39 1 -0.3581 -4.5096 1.0696 40 1 -1.4417 -3.3527 0.2598 41 1 -0.7609 -5.1652 3.2856 42 1 -2.1681 -5.0758 5.3025 43 1 -3.8814 -3.3259 5.5405 44 1 -4.2099 -1.6691 3.7521 45 1 -2.9324 0.1438 2.6303 46 1 -2.9099 -2.8032 -0.1083 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018577693.mol2 47 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 01:10:13 Heat of formation + Delta-G solvation = 48.503348 kcal Electronic energy + Delta-G solvation = -31272.138413 eV Core-core repulsion = 26865.026133 eV Total energy + Delta-G solvation = -4407.112280 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 332.173 amu Computer time = 3.21 seconds Orbital eigenvalues (eV) -42.35514 -40.56557 -40.15890 -39.29060 -38.26295 -35.13190 -34.49810 -33.51524 -33.33634 -32.86352 -32.11130 -31.74766 -31.64465 -28.67186 -27.34614 -26.66238 -23.89328 -23.45175 -23.13413 -22.79233 -22.21918 -20.48363 -19.78755 -18.41357 -18.24286 -17.85971 -17.31457 -17.08148 -16.82215 -16.66798 -16.40698 -16.17351 -16.09066 -15.89294 -15.75803 -15.55269 -15.44715 -15.36501 -14.80300 -14.59183 -14.30732 -14.23285 -13.87586 -13.66495 -13.45139 -13.34756 -13.29745 -12.92605 -12.82183 -12.63997 -12.38364 -11.87579 -11.80528 -11.58220 -11.48974 -10.68316 -10.62440 -10.60347 -10.47499 -10.34254 -10.26048 -9.78234 -9.73287 -9.70243 -6.90575 -2.76122 -0.63875 -0.30102 0.36099 0.54048 1.08818 2.12959 2.32869 2.44761 2.85022 2.87943 2.92393 3.04725 3.15288 3.33375 3.44934 3.49106 3.78869 3.82419 3.83935 3.92027 3.98015 3.98483 4.05816 4.16260 4.19545 4.22767 4.32213 4.36168 4.42268 4.45529 4.52745 4.56893 4.62385 4.67915 4.72914 4.74882 4.83294 4.85745 4.94789 5.06035 5.13262 5.19394 5.30688 5.58411 5.67621 5.67802 6.02615 6.14801 6.16754 6.44855 8.01812 8.15278 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.701 6.701 2 C 0.446 3.554 3 O -0.752 6.752 4 C -0.181 4.181 5 C 0.079 3.921 6 H 0.136 0.864 7 C 0.045 3.955 8 O -0.397 6.397 9 C 0.108 3.892 10 C -0.105 4.105 11 C -0.120 4.120 12 C -0.146 4.146 13 C -0.131 4.131 14 C -0.134 4.134 15 C -0.096 4.096 16 N -0.497 5.497 17 H 0.425 0.575 18 H 0.435 0.565 19 C 0.028 3.972 20 C -0.133 4.133 21 C -0.028 4.028 22 C -0.091 4.091 23 C -0.048 4.048 24 C -0.129 4.129 25 C 0.205 3.795 26 O -0.630 6.630 27 O -0.616 6.616 28 H 0.103 0.897 29 H 0.103 0.897 30 H 0.130 0.870 31 H 0.093 0.907 32 H 0.104 0.896 33 H 0.061 0.939 34 H 0.120 0.880 35 H 0.120 0.880 36 H 0.127 0.873 37 H 0.142 0.858 38 H 0.163 0.837 39 H 0.210 0.790 40 H 0.134 0.866 41 H 0.226 0.774 42 H 0.198 0.802 43 H 0.190 0.810 44 H 0.163 0.837 45 H 0.320 0.680 46 H 0.320 0.680 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.897 -29.369 14.380 32.756 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 -0.618 6.618 2 C 0.286 3.714 3 O -0.670 6.670 4 C -0.221 4.221 5 C -0.025 4.025 6 H 0.154 0.846 7 C -0.031 4.031 8 O -0.318 6.318 9 C 0.032 3.968 10 C -0.105 4.105 11 C -0.138 4.138 12 C -0.164 4.164 13 C -0.149 4.149 14 C -0.152 4.152 15 C -0.114 4.114 16 N 0.005 4.995 17 H 0.263 0.737 18 H 0.269 0.731 19 C -0.092 4.092 20 C -0.134 4.134 21 C -0.045 4.045 22 C -0.108 4.108 23 C -0.066 4.066 24 C -0.147 4.147 25 C 0.190 3.810 26 O -0.454 6.454 27 O -0.443 6.443 28 H 0.122 0.878 29 H 0.121 0.879 30 H 0.147 0.853 31 H 0.111 0.889 32 H 0.122 0.878 33 H 0.079 0.921 34 H 0.138 0.862 35 H 0.138 0.862 36 H 0.145 0.855 37 H 0.160 0.840 38 H 0.180 0.820 39 H 0.227 0.773 40 H 0.152 0.848 41 H 0.242 0.758 42 H 0.215 0.785 43 H 0.207 0.793 44 H 0.180 0.820 45 H 0.152 0.848 46 H 0.154 0.846 Dipole moment (debyes) X Y Z Total from point charges -2.183 -28.367 13.494 31.489 hybrid contribution 0.247 1.703 -0.469 1.783 sum -1.936 -26.664 13.025 29.738 Atomic orbital electron populations 1.90801 1.18124 1.90798 1.62047 1.19705 0.86804 0.89025 0.75899 1.90722 1.74786 1.38384 1.63144 1.22637 0.99397 0.93835 1.06217 1.22840 0.95037 0.97411 0.87219 0.84582 1.23176 0.92296 0.93618 0.94019 1.87896 1.51044 1.42481 1.50330 1.21453 0.92263 0.87295 0.95751 1.19838 0.94211 1.00183 0.96247 1.21338 0.94503 0.98748 0.99260 1.21390 1.00285 1.00549 0.94163 1.21507 0.97939 0.98040 0.97418 1.21530 0.93578 0.99635 1.00437 1.21429 1.00668 0.97988 0.91307 1.44355 1.17334 1.20170 1.17633 0.73722 0.73053 1.23108 0.90848 0.96510 0.98780 1.20341 0.98000 0.95260 0.99821 1.22107 0.99461 0.94946 0.88017 1.22374 0.92021 0.97577 0.98826 1.22014 0.97962 0.90171 0.96432 1.22080 1.00829 1.02500 0.89270 1.30111 0.99905 0.76960 0.73993 1.94294 1.98696 1.30990 1.21385 1.94504 1.99610 1.20530 1.29631 0.87848 0.87899 0.85268 0.88911 0.87760 0.92059 0.86208 0.86178 0.85545 0.83994 0.81959 0.77346 0.84816 0.75761 0.78472 0.79264 0.81969 0.84815 0.84561 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 38. 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 -0.70 -24.95 15.09 19.05 0.29 -24.66 16 2 C 0.45 13.96 7.77 71.24 0.55 14.52 16 3 O -0.75 -34.76 18.00 19.03 0.34 -34.42 16 4 C -0.18 -1.43 5.13 29.85 0.15 -1.27 16 5 C 0.08 -0.69 1.93 44.92 0.09 -0.61 16 6 H 0.14 -0.65 7.79 -2.39 -0.02 -0.67 16 7 C 0.05 -0.89 5.44 71.98 0.39 -0.50 16 8 O -0.40 6.49 9.02 -148.98 -1.34 5.15 16 9 C 0.11 -1.78 6.06 71.24 0.43 -1.35 16 10 C -0.10 1.00 5.51 -19.86 -0.11 0.89 16 11 C -0.12 0.43 9.70 22.27 0.22 0.65 16 12 C -0.15 0.27 10.05 22.27 0.22 0.49 16 13 C -0.13 0.51 10.05 22.27 0.22 0.74 16 14 C -0.13 1.12 10.05 22.27 0.22 1.35 16 15 C -0.10 1.18 9.70 22.27 0.22 1.40 16 16 N -0.50 7.45 1.58 -495.59 -0.78 6.67 16 17 H 0.43 -0.79 6.17 -89.69 -0.55 -1.35 16 18 H 0.44 -10.00 8.13 -89.70 -0.73 -10.73 16 19 C 0.03 -0.68 4.89 85.56 0.42 -0.26 16 20 C -0.13 3.01 5.37 -19.65 -0.11 2.90 16 21 C -0.03 0.88 9.66 22.24 0.21 1.09 16 22 C -0.09 2.69 10.04 22.33 0.22 2.92 16 23 C -0.05 1.15 10.03 22.24 0.22 1.37 16 24 C -0.13 1.93 9.86 22.49 0.22 2.15 16 25 C 0.20 -2.10 8.82 22.82 0.20 -1.90 16 26 O -0.63 -15.37 17.89 -127.47 -2.28 -17.65 16 27 O -0.62 -9.69 16.75 -127.47 -2.14 -11.83 16 28 H 0.10 0.51 7.78 -2.39 -0.02 0.49 16 29 H 0.10 0.84 8.14 -2.39 -0.02 0.82 16 30 H 0.13 -4.03 6.30 -2.39 -0.02 -4.05 16 31 H 0.09 -1.67 8.14 -2.39 -0.02 -1.69 16 32 H 0.10 -2.55 8.09 -2.39 -0.02 -2.57 16 33 H 0.06 -0.92 8.08 -2.39 -0.02 -0.94 16 34 H 0.12 -0.48 8.06 -2.91 -0.02 -0.50 16 35 H 0.12 -0.30 8.06 -2.91 -0.02 -0.33 16 36 H 0.13 -0.73 8.06 -2.91 -0.02 -0.75 16 37 H 0.14 -1.79 8.06 -2.91 -0.02 -1.81 16 38 H 0.16 -3.44 8.06 -2.91 -0.02 -3.46 16 39 H 0.21 -7.97 6.29 -2.39 -0.02 -7.99 16 40 H 0.13 -2.45 4.62 -2.39 -0.01 -2.46 16 41 H 0.23 -9.39 8.02 -2.91 -0.02 -9.41 16 42 H 0.20 -6.99 8.06 -2.91 -0.02 -7.01 16 43 H 0.19 -5.29 8.06 -2.91 -0.02 -5.31 16 44 H 0.16 -2.05 8.06 -2.91 -0.02 -2.07 16 45 H 0.32 4.27 8.81 -74.06 -0.65 3.62 16 46 H 0.32 0.27 6.75 -74.06 -0.50 -0.23 16 Total: 0.00 -105.86 385.97 -4.71 -110.56 By element: Atomic # 1 Polarization: -55.60 SS G_CDS: -2.80 Total: -58.40 kcal Atomic # 6 Polarization: 20.57 SS G_CDS: 4.01 Total: 24.58 kcal Atomic # 7 Polarization: 7.45 SS G_CDS: -0.78 Total: 6.67 kcal Atomic # 8 Polarization: -78.28 SS G_CDS: -5.13 Total: -83.41 kcal Total: -105.86 -4.71 -110.56 kcal The number of atoms in the molecule is 46 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. REAL300018577693.mol2 47 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 159.067 kcal (2) G-P(sol) polarization free energy of solvation -105.856 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 53.211 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.708 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -110.564 kcal (6) G-S(sol) free energy of system = (1) + (5) 48.503 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.21 seconds