Wall clock time and date at job start Mon Jan 13 2020 22:53:06 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 1.21917 * 1 3 3 O 1.21920 * 120.00496 * 2 1 4 4 C 1.50703 * 119.99831 * 179.97438 * 2 1 3 5 5 C 1.50699 * 110.43380 * 0.70185 * 4 2 1 6 6 O 1.21279 * 119.99735 * 239.29967 * 5 4 2 7 7 N 1.34774 * 119.99829 * 59.29994 * 5 4 2 8 8 C 1.47534 * 125.66050 * 0.04375 * 7 5 4 9 9 C 1.55132 * 104.99528 * 203.88858 * 8 7 5 10 10 C 1.53946 * 101.42733 * 324.25970 * 9 8 7 11 11 C 1.52516 * 115.78264 * 264.91167 * 10 9 8 12 12 C 1.54017 * 86.67637 * 266.65487 * 11 10 9 13 13 C 1.52999 * 113.57281 * 220.84277 * 12 11 10 14 Xx 1.56994 * 109.47254 * 183.59465 * 13 12 11 15 14 O 1.42003 * 120.00160 * 149.99604 * 14 13 12 16 15 O 1.42007 * 120.00262 * 330.00260 * 14 13 12 17 16 C 1.52749 * 115.80641 * 163.40374 * 10 9 8 18 17 C 1.47341 * 125.65653 * 179.97438 * 7 5 4 19 18 C 1.54887 * 110.48810 * 123.24737 * 4 2 1 20 19 C 1.55234 * 102.58992 * 156.67638 * 19 4 2 21 20 C 1.54261 * 104.23197 * 322.07914 * 20 19 4 22 21 C 1.53880 * 106.59998 * 23.61393 * 21 20 19 23 22 H 1.09003 * 110.33270 * 322.77111 * 8 7 5 24 23 H 1.09003 * 110.33575 * 84.90337 * 8 7 5 25 24 H 1.09000 * 111.03119 * 206.21529 * 9 8 7 26 25 H 1.09003 * 111.03218 * 82.29407 * 9 8 7 27 26 H 1.09000 * 113.67259 * 152.21005 * 11 10 9 28 27 H 1.08996 * 113.76619 * 21.11307 * 11 10 9 29 28 H 1.09002 * 113.57484 * 90.14690 * 12 11 10 30 29 H 1.09002 * 109.47446 * 303.59701 * 13 12 11 31 30 H 1.09003 * 109.47200 * 63.59689 * 13 12 11 32 31 H 0.96702 * 114.00203 * 180.02562 * 15 14 13 33 32 H 0.96695 * 114.00070 * 179.97438 * 16 14 13 34 33 H 1.08998 * 113.74829 * 338.90881 * 17 10 9 35 34 H 1.08995 * 113.67528 * 207.72725 * 17 10 9 36 35 H 1.09002 * 109.97469 * 58.72200 * 18 7 5 37 36 H 1.09000 * 110.01446 * 297.45872 * 18 7 5 38 37 H 1.09004 * 110.75169 * 275.06456 * 19 4 2 39 38 H 1.08998 * 110.76018 * 38.43436 * 19 4 2 40 39 H 1.09003 * 110.46906 * 203.39194 * 20 19 4 41 40 H 1.09004 * 110.58296 * 80.82886 * 20 19 4 42 41 H 1.09000 * 110.03842 * 264.32612 * 21 20 19 43 42 H 1.09003 * 110.07225 * 142.91480 * 21 20 19 44 43 H 1.08993 * 110.03427 * 240.71392 * 22 21 20 45 44 H 1.08996 * 110.07592 * 119.30366 * 22 21 20 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 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 0.0006 5 6 1.0128 -2.4668 -0.0162 6 8 1.0304 -3.2809 0.8826 7 7 0.1349 -2.6009 -1.0300 8 6 0.0061 -1.6890 -2.1825 9 6 -1.4469 -1.8854 -2.6893 10 6 -1.6546 -3.3909 -2.4440 11 6 -1.3832 -4.3011 -3.6372 12 6 -2.8867 -4.1878 -3.9516 13 6 -3.5197 -5.5075 -4.3972 14 8 -5.6433 -6.0704 -5.7699 15 8 -5.7623 -4.2375 -4.1341 16 6 -3.1038 -3.8734 -2.4595 17 6 -0.8545 -3.6835 -1.1718 18 6 2.9326 -1.3775 -1.2128 19 6 3.9971 -2.4043 -0.7413 20 6 4.1900 -2.0898 0.7565 21 6 2.9028 -1.3910 1.2284 22 1 0.1614 -0.6569 -1.8681 23 1 0.7201 -1.9587 -2.9607 24 1 -1.5268 -1.6470 -3.7499 25 1 -2.1492 -1.2929 -2.1029 26 1 -1.0689 -5.3068 -3.3580 27 1 -0.7423 -3.8517 -4.3957 28 1 -3.1324 -3.3566 -4.6125 29 1 -2.9827 -5.8939 -5.2635 30 1 -3.4642 -6.2303 -3.5832 31 1 -6.5689 -5.8458 -5.9369 32 1 -6.6780 -4.1635 -4.4356 33 1 -3.8318 -3.0823 -2.2803 34 1 -3.2772 -4.7578 -1.8465 35 1 -1.5195 -3.6956 -0.3083 36 1 -0.3465 -4.6435 -1.2637 37 1 2.4094 -1.7387 -2.0982 38 1 3.3897 -0.4063 -1.4022 39 1 4.9313 -2.2614 -1.2845 40 1 3.6320 -3.4228 -0.8734 41 1 5.0454 -1.4280 0.8921 42 1 4.3402 -3.0130 1.3163 43 1 3.1335 -0.3900 1.5928 44 1 2.4276 -1.9747 2.0167 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300009850876.mol2 45 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 22:53:06 Heat of formation + Delta-G solvation = -106.068168 kcal Electronic energy + Delta-G solvation = -27930.260963 eV Core-core repulsion = 23887.468642 eV Total energy + Delta-G solvation = -4042.792322 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 297.181 amu Computer time = 1.97 seconds Orbital eigenvalues (eV) -42.18162 -41.10610 -39.16205 -37.69844 -36.93597 -34.90252 -32.77763 -32.19866 -32.14310 -30.62797 -30.13191 -29.66667 -27.45257 -27.00367 -24.48835 -23.00085 -22.11616 -21.51019 -21.11189 -19.89089 -18.99383 -17.83748 -17.25191 -17.11207 -16.63660 -16.45702 -15.96152 -15.69828 -15.48868 -15.33453 -15.28986 -14.98528 -14.69470 -14.53701 -14.37536 -14.05216 -13.78873 -13.69805 -13.27486 -13.16325 -13.01933 -12.82836 -12.43364 -12.18362 -12.12306 -12.02005 -11.93242 -11.61673 -11.58549 -11.35748 -11.34297 -10.92295 -10.77372 -10.76739 -10.32713 -10.15218 -9.86397 -9.58214 -9.46154 -6.28244 -1.84648 1.64851 2.14130 2.78832 2.89423 3.07255 3.13987 3.37198 3.41723 3.55940 3.64630 3.70604 3.75397 3.87088 3.93261 4.08983 4.20507 4.24294 4.36524 4.40557 4.48065 4.54881 4.59839 4.64562 4.66482 4.71470 4.72352 4.80117 4.86816 4.87316 4.91561 5.01364 5.04286 5.07842 5.11571 5.17734 5.22944 5.24971 5.28127 5.42666 5.54872 6.52377 6.63446 6.83100 7.21911 7.95177 8.30496 Molecular weight = 297.18amu Principal moments of inertia in cm(-1) A = 0.027172 B = 0.003951 C = 0.003761 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1030.237942 B = 7085.209773 C = 7442.629108 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.713 6.713 2 C 0.499 3.501 3 O -0.724 6.724 4 C -0.154 4.154 5 C 0.564 3.436 6 O -0.591 6.591 7 N -0.602 5.602 8 C 0.087 3.913 9 C -0.101 4.101 10 C -0.091 4.091 11 C -0.057 4.057 12 C -0.161 4.161 13 C 0.406 3.594 14 O -0.808 6.808 15 O -0.742 6.742 16 C -0.117 4.117 17 C 0.120 3.880 18 C -0.094 4.094 19 C -0.109 4.109 20 C -0.111 4.111 21 C -0.100 4.100 22 H 0.056 0.944 23 H 0.092 0.908 24 H 0.117 0.883 25 H 0.047 0.953 26 H 0.142 0.858 27 H 0.125 0.875 28 H 0.133 0.867 29 H 0.189 0.811 30 H 0.183 0.817 31 H 0.321 0.679 32 H 0.325 0.675 33 H 0.057 0.943 34 H 0.114 0.886 35 H 0.042 0.958 36 H 0.094 0.906 37 H 0.081 0.919 38 H 0.064 0.936 39 H 0.099 0.901 40 H 0.068 0.932 41 H 0.077 0.923 42 H 0.075 0.925 43 H 0.045 0.955 44 H 0.054 0.946 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.196 -15.617 -11.643 19.740 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 -0.630 6.630 2 C 0.337 3.663 3 O -0.641 6.641 4 C -0.159 4.159 5 C 0.354 3.646 6 O -0.473 6.473 7 N -0.333 5.333 8 C -0.036 4.036 9 C -0.139 4.139 10 C -0.092 4.092 11 C -0.093 4.093 12 C -0.178 4.178 13 C 0.368 3.632 14 O -0.639 6.639 15 O -0.574 6.574 16 C -0.154 4.154 17 C -0.002 4.002 18 C -0.132 4.132 19 C -0.147 4.147 20 C -0.148 4.148 21 C -0.138 4.138 22 H 0.074 0.926 23 H 0.110 0.890 24 H 0.135 0.865 25 H 0.066 0.934 26 H 0.160 0.840 27 H 0.143 0.857 28 H 0.151 0.849 29 H 0.206 0.794 30 H 0.200 0.800 31 H 0.154 0.846 32 H 0.158 0.842 33 H 0.076 0.924 34 H 0.132 0.868 35 H 0.061 0.939 36 H 0.112 0.888 37 H 0.099 0.901 38 H 0.083 0.917 39 H 0.117 0.883 40 H 0.087 0.913 41 H 0.096 0.904 42 H 0.094 0.906 43 H 0.063 0.937 44 H 0.073 0.927 Dipole moment (debyes) X Y Z Total from point charges 4.571 -15.916 -10.723 19.728 hybrid contribution -2.249 1.254 0.480 2.620 sum 2.322 -14.662 -10.243 18.035 Atomic orbital electron populations 1.90613 1.19091 1.91068 1.62233 1.18374 0.85877 0.86925 0.75115 1.90595 1.74369 1.35811 1.63341 1.22707 0.97179 0.95633 1.00391 1.19787 0.80363 0.84659 0.79782 1.90504 1.73439 1.45982 1.37417 1.48195 1.34761 1.27346 1.23025 1.22758 0.98414 0.95200 0.87205 1.22422 0.94289 0.94442 1.02752 1.21976 0.96737 0.95557 0.94910 1.23150 0.87451 1.02611 0.96134 1.23980 0.95789 0.99272 0.98799 1.32978 0.27299 0.97812 1.05063 1.93367 1.28209 1.68193 1.74160 1.93417 1.29395 1.66048 1.68533 1.23077 0.94128 1.03018 0.95197 1.21883 0.90086 0.90846 0.97390 1.22491 0.95456 1.00439 0.94786 1.22404 0.99026 0.97945 0.95275 1.22071 0.95660 1.00257 0.96817 1.21929 0.96135 0.99809 0.95977 0.92609 0.89020 0.86483 0.93367 0.83969 0.85695 0.84920 0.79368 0.79978 0.84625 0.84187 0.92439 0.86781 0.93931 0.88800 0.90078 0.91707 0.88290 0.91311 0.90430 0.90632 0.93662 0.92710 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.71 -48.01 14.60 19.07 0.28 -47.73 16 2 C 0.50 31.28 5.44 71.24 0.39 31.66 16 3 O -0.72 -49.98 17.12 19.05 0.33 -49.65 16 4 C -0.15 -7.53 0.47 -52.60 -0.02 -7.55 16 5 C 0.56 26.30 5.92 87.66 0.52 26.82 16 6 O -0.59 -29.47 15.76 -3.03 -0.05 -29.52 16 7 N -0.60 -22.77 3.09 -812.62 -2.51 -25.28 16 8 C 0.09 2.93 4.97 86.91 0.43 3.36 16 9 C -0.10 -2.56 6.26 31.64 0.20 -2.36 16 10 C -0.09 -1.56 0.94 -52.09 -0.05 -1.60 16 11 C -0.06 -0.19 6.87 30.78 0.21 0.02 16 12 C -0.16 -1.12 3.36 -10.12 -0.03 -1.15 16 13 C 0.41 1.66 9.36 71.98 0.67 2.34 16 14 O -0.81 -26.99 17.78 -127.47 -2.27 -29.26 16 15 O -0.74 -23.99 16.90 -127.47 -2.15 -26.15 16 16 C -0.12 -1.75 6.78 30.86 0.21 -1.54 16 17 C 0.12 3.19 6.37 86.26 0.55 3.74 16 18 C -0.09 -3.61 5.54 32.01 0.18 -3.43 16 19 C -0.11 -3.27 6.62 31.79 0.21 -3.06 16 20 C -0.11 -3.72 6.80 31.32 0.21 -3.51 16 21 C -0.10 -4.62 5.72 31.32 0.18 -4.44 16 22 H 0.06 2.61 4.61 -2.39 -0.01 2.60 16 23 H 0.09 2.36 7.00 -2.39 -0.02 2.34 16 24 H 0.12 2.05 8.06 -2.39 -0.02 2.04 16 25 H 0.05 1.60 8.14 -2.39 -0.02 1.58 16 26 H 0.14 -0.56 7.97 -2.39 -0.02 -0.58 16 27 H 0.12 0.07 8.12 -2.39 -0.02 0.05 16 28 H 0.13 1.36 8.14 -2.39 -0.02 1.34 16 29 H 0.19 -0.99 8.14 -2.39 -0.02 -1.01 16 30 H 0.18 -0.80 7.88 -2.39 -0.02 -0.82 16 31 H 0.32 10.23 8.90 -74.06 -0.66 9.57 16 32 H 0.32 10.10 8.90 -74.06 -0.66 9.44 16 33 H 0.06 1.32 8.12 -2.39 -0.02 1.30 16 34 H 0.11 1.25 7.92 -2.39 -0.02 1.23 16 35 H 0.04 1.36 8.09 -2.39 -0.02 1.34 16 36 H 0.09 1.93 7.86 -2.39 -0.02 1.91 16 37 H 0.08 2.70 5.57 -2.38 -0.01 2.69 16 38 H 0.06 2.71 7.73 -2.39 -0.02 2.69 16 39 H 0.10 2.28 8.14 -2.39 -0.02 2.26 16 40 H 0.07 1.93 8.14 -2.38 -0.02 1.91 16 41 H 0.08 2.32 8.14 -2.39 -0.02 2.31 16 42 H 0.07 2.29 8.14 -2.39 -0.02 2.27 16 43 H 0.04 2.26 7.51 -2.39 -0.02 2.24 16 44 H 0.05 2.63 6.86 -2.39 -0.02 2.62 16 Total: -1.00 -112.77 344.78 -4.22 -116.99 By element: Atomic # 1 Polarization: 53.00 SS G_CDS: -1.70 Total: 51.30 kcal Atomic # 6 Polarization: 35.44 SS G_CDS: 3.85 Total: 39.29 kcal Atomic # 7 Polarization: -22.77 SS G_CDS: -2.51 Total: -25.28 kcal Atomic # 8 Polarization: -178.44 SS G_CDS: -3.86 Total: -182.31 kcal Total: -112.77 -4.22 -116.99 kcal The number of atoms in the molecule is 44 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. REAL300009850876.mol2 45 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 10.920 kcal (2) G-P(sol) polarization free energy of solvation -112.766 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -101.846 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.222 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -116.988 kcal (6) G-S(sol) free energy of system = (1) + (5) -106.068 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.97 seconds