Wall clock time and date at job start Mon Jan 13 2020 22:25:04 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 1.22216 * 1 3 3 O 1.22212 * 120.00102 * 2 1 4 4 C 1.48169 * 119.99950 * 179.97438 * 2 1 3 5 5 C 1.39306 * 119.57516 * 0.02562 * 4 2 1 6 6 C 1.38572 * 119.17926 * 179.97438 * 5 4 2 7 7 C 1.39771 * 118.35441 * 359.97438 * 6 5 4 8 8 C 1.48060 * 120.45799 * 179.97438 * 7 6 5 9 9 O 1.21525 * 119.99654 * 320.67992 * 8 7 6 10 10 N 1.34772 * 120.00262 * 140.67750 * 8 7 6 11 11 C 1.46898 * 120.47560 * 174.35626 * 10 8 7 12 12 C 1.53322 * 108.76353 * 124.48919 * 11 10 8 13 13 C 1.52762 * 109.10793 * 52.54046 * 12 11 10 14 14 C 1.53391 * 113.52877 * 171.09992 * 13 12 11 15 15 C 1.53846 * 86.97698 * 220.21482 * 14 13 12 16 16 C 1.53006 * 113.60543 * 139.72042 * 15 14 13 17 Xx 1.56997 * 109.46946 * 87.43738 * 16 15 14 18 17 O 1.41998 * 120.00342 * 359.97438 * 17 16 15 19 18 O 1.42007 * 119.99860 * 180.02562 * 17 16 15 20 19 C 1.53417 * 113.47709 * 73.25858 * 13 12 11 21 20 C 1.52758 * 113.00331 * 302.22799 * 13 12 11 22 21 C 1.46887 * 120.47858 * 354.32918 * 10 8 7 23 22 C 1.39815 * 119.08452 * 0.24907 * 7 6 5 24 23 N 1.31336 * 120.73670 * 359.49638 * 23 7 6 25 24 H 1.07998 * 120.41544 * 0.02562 * 5 4 2 26 25 H 1.07993 * 120.82111 * 179.97438 * 6 5 4 27 26 H 1.08992 * 109.59059 * 4.69940 * 11 10 8 28 27 H 1.08999 * 109.70436 * 244.33530 * 11 10 8 29 28 H 1.09006 * 109.53103 * 292.64913 * 12 11 10 30 29 H 1.08994 * 109.53358 * 172.42902 * 12 11 10 31 30 H 1.09003 * 113.63189 * 334.73462 * 14 13 12 32 31 H 1.08999 * 113.63723 * 105.69122 * 14 13 12 33 32 H 1.08999 * 113.60409 * 270.58820 * 15 14 13 34 33 H 1.08996 * 109.47044 * 207.43439 * 16 15 14 35 34 H 1.08996 * 109.46840 * 327.43542 * 16 15 14 36 35 H 0.96698 * 114.00174 * 180.02562 * 18 17 16 37 36 H 0.96703 * 113.99915 * 180.02562 * 19 17 16 38 37 H 1.09000 * 113.62633 * 254.35379 * 20 13 12 39 38 H 1.09001 * 113.62937 * 25.31353 * 20 13 12 40 39 H 1.08995 * 109.53180 * 177.65124 * 21 13 12 41 40 H 1.09004 * 109.53479 * 297.87173 * 21 13 12 42 41 H 1.08990 * 109.58329 * 355.29204 * 22 10 8 43 42 H 1.09004 * 109.58354 * 115.57872 * 22 10 8 44 43 H 1.08003 * 119.62998 * 179.73126 * 23 7 6 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 1.2222 0.0000 0.0000 3 8 1.8332 1.0584 0.0000 4 6 1.9630 -1.2832 0.0006 5 6 1.2575 -2.4844 0.0006 6 6 1.9586 -3.6797 0.0006 7 6 3.3555 -3.6299 0.0000 8 6 4.1510 -4.8786 0.0006 9 8 3.7909 -5.8281 0.6682 10 7 5.2743 -4.9624 -0.7394 11 6 6.1371 -6.1481 -0.6522 12 6 6.3173 -6.7314 -2.0586 13 6 6.7897 -5.6263 -3.0016 14 6 7.2099 -6.1396 -4.3847 15 6 8.3726 -5.1346 -4.3144 16 6 9.6926 -5.6858 -4.8576 17 8 8.6952 -4.7833 -7.0716 18 8 10.9046 -5.8618 -7.1403 19 6 8.2530 -5.2205 -2.7830 20 6 5.8305 -4.4388 -3.0576 21 6 5.6531 -3.8697 -1.6450 22 6 3.9912 -2.3846 0.0048 23 7 3.2910 -1.2735 -0.0002 24 1 0.1775 -2.4842 -0.0003 25 1 1.4387 -4.6262 0.0010 26 1 5.6722 -6.8916 -0.0050 27 1 7.1087 -5.8665 -0.2463 28 1 5.3665 -7.1304 -2.4122 29 1 7.0602 -7.5284 -2.0302 30 1 7.5320 -7.1809 -4.3850 31 1 6.4880 -5.9183 -5.1708 32 1 8.1255 -4.1523 -4.7172 33 1 10.5257 -5.1818 -4.3678 34 1 9.7482 -6.7561 -4.6596 35 1 8.8313 -4.6745 -8.0228 36 1 10.8594 -5.6636 -8.0858 37 1 8.3697 -4.2600 -2.2811 38 1 8.8633 -6.0078 -2.3405 39 1 6.2408 -3.6693 -3.7115 40 1 4.8649 -4.7680 -3.4418 41 1 4.8692 -3.1126 -1.6519 42 1 6.5890 -3.4239 -1.3082 43 1 5.0701 -2.3359 0.0088 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300009850794.mol2 44 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 22:25:04 Heat of formation + Delta-G solvation = -63.094122 kcal Electronic energy + Delta-G solvation = -29012.700156 eV Core-core repulsion = 24677.204615 eV Total energy + Delta-G solvation = -4335.495541 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 320.160 amu Computer time = 2.26 seconds Orbital eigenvalues (eV) -42.26589 -41.40587 -40.25223 -39.06295 -37.25879 -35.17904 -33.77259 -33.37800 -32.79460 -32.38182 -32.17311 -31.72015 -28.88649 -26.96593 -26.51859 -25.09514 -24.41274 -24.09169 -21.99183 -21.21821 -20.83352 -19.33965 -18.40863 -17.93958 -17.55228 -17.12785 -16.69348 -16.28690 -15.98147 -15.81789 -15.79939 -15.52047 -15.45414 -15.33720 -15.22369 -14.82790 -14.73602 -14.54960 -14.28594 -14.12661 -14.01907 -13.61727 -13.44743 -13.13977 -13.00014 -12.43559 -12.29722 -12.18395 -11.62432 -11.35653 -11.28667 -11.09498 -11.04718 -10.93662 -10.81637 -10.74964 -10.55530 -10.43338 -10.16921 -9.90731 -9.85137 -9.67997 -6.31674 -1.81935 -0.59416 0.15950 1.47342 1.82822 2.40966 2.87695 3.11003 3.13695 3.21901 3.35436 3.40418 3.43179 3.53462 3.62606 3.70160 3.72268 3.84360 3.93263 3.99136 4.08478 4.21811 4.24835 4.39521 4.47517 4.51933 4.61080 4.62845 4.68051 4.74760 4.78440 4.87215 4.89456 4.93271 5.00580 5.05197 5.12214 5.13363 5.34549 5.39339 5.44119 5.55092 6.15567 6.59953 6.78907 6.81420 6.94712 7.67169 8.11266 Molecular weight = 320.16amu Principal moments of inertia in cm(-1) A = 0.016643 B = 0.003029 C = 0.002697 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1682.011999 B = 9241.591523 C =10378.235576 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.710 6.710 2 C 0.513 3.487 3 O -0.701 6.701 4 C 0.062 3.938 5 C -0.140 4.140 6 C -0.027 4.027 7 C -0.186 4.186 8 C 0.576 3.424 9 O -0.565 6.565 10 N -0.594 5.594 11 C 0.106 3.894 12 C -0.109 4.109 13 C -0.075 4.075 14 C -0.126 4.126 15 C -0.172 4.172 16 C 0.400 3.600 17 O -0.749 6.749 18 O -0.803 6.803 19 C -0.074 4.074 20 C -0.114 4.114 21 C 0.089 3.911 22 C 0.127 3.873 23 N -0.475 5.475 24 H 0.144 0.856 25 H 0.166 0.834 26 H 0.077 0.923 27 H 0.107 0.893 28 H 0.051 0.949 29 H 0.118 0.882 30 H 0.119 0.881 31 H 0.052 0.948 32 H 0.122 0.878 33 H 0.183 0.817 34 H 0.183 0.817 35 H 0.323 0.677 36 H 0.322 0.678 37 H 0.113 0.887 38 H 0.145 0.855 39 H 0.088 0.912 40 H 0.052 0.948 41 H 0.074 0.926 42 H 0.113 0.887 43 H 0.199 0.801 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 22.710 -23.252 -3.044 32.644 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 -0.627 6.627 2 C 0.350 3.650 3 O -0.616 6.616 4 C -0.074 4.074 5 C -0.160 4.160 6 C -0.053 4.053 7 C -0.191 4.191 8 C 0.364 3.636 9 O -0.445 6.445 10 N -0.326 5.326 11 C -0.015 4.015 12 C -0.147 4.147 13 C -0.076 4.076 14 C -0.163 4.163 15 C -0.190 4.190 16 C 0.362 3.638 17 O -0.581 6.581 18 O -0.634 6.634 19 C -0.110 4.110 20 C -0.152 4.152 21 C -0.033 4.033 22 C -0.035 4.035 23 N -0.187 5.187 24 H 0.161 0.839 25 H 0.183 0.817 26 H 0.095 0.905 27 H 0.125 0.875 28 H 0.070 0.930 29 H 0.136 0.864 30 H 0.137 0.863 31 H 0.071 0.929 32 H 0.140 0.860 33 H 0.201 0.799 34 H 0.200 0.800 35 H 0.157 0.843 36 H 0.155 0.845 37 H 0.131 0.869 38 H 0.163 0.837 39 H 0.106 0.894 40 H 0.071 0.929 41 H 0.092 0.908 42 H 0.131 0.869 43 H 0.215 0.785 Dipole moment (debyes) X Y Z Total from point charges 22.638 -22.802 -1.136 32.151 hybrid contribution -1.232 0.066 -2.170 2.496 sum 21.406 -22.735 -3.306 31.401 Atomic orbital electron populations 1.90686 1.18171 1.90660 1.63188 1.17174 0.85468 0.85945 0.76420 1.90674 1.74292 1.35446 1.61216 1.23572 0.90874 0.98154 0.94805 1.22279 1.02450 0.91734 0.99569 1.21815 0.92887 0.98507 0.92111 1.21203 0.95192 0.95481 1.07219 1.17938 0.80689 0.85564 0.79448 1.90748 1.70257 1.38959 1.44577 1.47987 1.22527 1.21049 1.41004 1.21919 0.94748 0.86342 0.98458 1.21861 1.02769 0.97379 0.92693 1.21388 0.94690 0.95485 0.95997 1.23282 0.96985 0.99724 0.96354 1.24078 0.93988 1.03874 0.97036 1.33024 1.01757 1.06519 0.22533 1.93407 1.53054 1.87132 1.24510 1.93355 1.57955 1.87323 1.24810 1.23430 0.94971 1.06806 0.85818 1.21717 0.99643 0.97949 0.95896 1.22337 1.02860 0.88770 0.89296 1.23741 1.01552 0.85604 0.92613 1.67773 1.07759 1.31954 1.11201 0.83867 0.81653 0.90464 0.87532 0.93028 0.86376 0.86297 0.92879 0.86022 0.79933 0.79985 0.84309 0.84489 0.86907 0.83690 0.89392 0.92946 0.90824 0.86875 0.78471 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 -51.02 17.21 18.06 0.31 -50.71 16 2 C 0.51 34.98 8.05 70.46 0.57 35.55 16 3 O -0.70 -52.11 17.78 18.08 0.32 -51.79 16 4 C 0.06 3.29 6.75 41.89 0.28 3.58 16 5 C -0.14 -6.11 9.62 22.61 0.22 -5.89 16 6 C -0.03 -0.92 9.79 22.72 0.22 -0.70 16 7 C -0.19 -5.70 5.18 -19.92 -0.10 -5.80 16 8 C 0.58 14.60 7.35 86.85 0.64 15.23 16 9 O -0.57 -17.61 16.33 -3.79 -0.06 -17.67 16 10 N -0.59 -9.11 2.94 -821.77 -2.42 -11.53 16 11 C 0.11 0.86 6.31 86.41 0.54 1.40 16 12 C -0.11 -0.37 5.25 30.62 0.16 -0.21 16 13 C -0.08 -0.18 0.75 -52.07 -0.04 -0.22 16 14 C -0.13 -0.44 6.78 31.01 0.21 -0.23 16 15 C -0.17 -0.09 2.96 -10.22 -0.03 -0.12 16 16 C 0.40 -0.27 9.53 71.98 0.69 0.41 16 17 O -0.75 -21.58 16.53 -127.47 -2.11 -23.69 16 18 O -0.80 -24.42 17.78 -127.47 -2.27 -26.69 16 19 C -0.07 0.44 6.42 31.02 0.20 0.64 16 20 C -0.11 -1.11 5.20 30.62 0.16 -0.95 16 21 C 0.09 1.07 4.78 86.41 0.41 1.48 16 22 C 0.13 4.14 8.53 85.15 0.73 4.87 16 23 N -0.48 -22.23 10.06 -183.98 -1.85 -24.08 16 24 H 0.14 6.26 7.62 -2.91 -0.02 6.24 16 25 H 0.17 4.65 8.06 -2.91 -0.02 4.63 16 26 H 0.08 1.02 6.97 -2.39 -0.02 1.00 16 27 H 0.11 0.16 8.06 -2.39 -0.02 0.14 16 28 H 0.05 0.47 8.14 -2.38 -0.02 0.45 16 29 H 0.12 -0.42 8.12 -2.39 -0.02 -0.44 16 30 H 0.12 -0.18 7.85 -2.39 -0.02 -0.20 16 31 H 0.05 0.62 8.09 -2.39 -0.02 0.60 16 32 H 0.12 0.88 7.19 -2.39 -0.02 0.87 16 33 H 0.18 -1.74 8.14 -2.39 -0.02 -1.76 16 34 H 0.18 -1.76 7.84 -2.39 -0.02 -1.78 16 35 H 0.32 9.13 8.90 -74.06 -0.66 8.47 16 36 H 0.32 9.38 8.90 -74.06 -0.66 8.72 16 37 H 0.11 -0.77 7.33 -2.39 -0.02 -0.79 16 38 H 0.15 -2.03 8.03 -2.39 -0.02 -2.04 16 39 H 0.09 0.82 7.30 -2.39 -0.02 0.80 16 40 H 0.05 0.79 8.14 -2.38 -0.02 0.77 16 41 H 0.07 1.38 4.55 -2.39 -0.01 1.37 16 42 H 0.11 0.59 7.42 -2.39 -0.02 0.57 16 43 H 0.20 4.49 6.51 -2.91 -0.02 4.47 16 Total: -1.00 -120.16 355.08 -4.87 -125.04 By element: Atomic # 1 Polarization: 33.73 SS G_CDS: -1.65 Total: 32.08 kcal Atomic # 6 Polarization: 44.19 SS G_CDS: 4.86 Total: 49.04 kcal Atomic # 7 Polarization: -31.34 SS G_CDS: -4.27 Total: -35.61 kcal Atomic # 8 Polarization: -166.74 SS G_CDS: -3.80 Total: -170.55 kcal Total: -120.16 -4.87 -125.04 kcal The number of atoms in the molecule is 43 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. REAL300009850794.mol2 44 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 61.941 kcal (2) G-P(sol) polarization free energy of solvation -120.164 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -58.222 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.872 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -125.036 kcal (6) G-S(sol) free energy of system = (1) + (5) -63.094 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.26 seconds