Wall clock time and date at job start Fri Jan 17 2020 00:19:26 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 1.21926 * 1 3 3 O 1.21920 * 119.99619 * 2 1 4 4 C 1.50701 * 120.00031 * 179.97438 * 2 1 3 5 5 C 1.53000 * 109.46872 * 110.00121 * 4 2 1 6 6 C 1.53003 * 109.47160 * 65.25493 * 5 4 2 7 7 C 1.52979 * 109.78922 * 66.59402 * 6 5 4 8 8 C 1.50061 * 110.28585 * 168.91875 * 7 6 5 9 9 C 1.29446 * 124.07885 * 342.97824 * 8 7 6 10 10 C 1.50063 * 124.07163 * 0.49174 * 9 8 7 11 11 C 1.53024 * 110.15143 * 342.86628 * 10 9 8 12 12 N 1.46895 * 109.47144 * 350.00059 * 4 2 1 13 13 H 1.00903 * 109.47019 * 53.25554 * 12 4 2 14 14 H 1.00902 * 109.47392 * 173.25077 * 12 4 2 15 15 C 1.46897 * 109.47470 * 293.25204 * 12 4 2 16 16 C 1.50699 * 109.47245 * 179.97438 * 15 12 4 17 17 C 1.37953 * 120.06258 * 259.99844 * 16 15 12 18 18 C 1.38390 * 120.12182 * 179.97438 * 17 16 15 19 19 C 1.38349 * 120.24209 * 0.03932 * 18 17 16 20 20 C 1.37988 * 120.12710 * 359.97438 * 19 18 17 21 21 C 1.39377 * 119.87273 * 359.72476 * 20 19 18 22 Xx 1.56997 * 120.12311 * 180.27209 * 21 20 19 23 22 O 1.42000 * 120.00152 * 180.27338 * 22 21 20 24 23 O 1.42003 * 119.99661 * 0.27421 * 22 21 20 25 24 H 1.08999 * 109.47153 * 229.99972 * 4 2 1 26 25 H 1.09003 * 109.47024 * 305.25712 * 5 4 2 27 26 H 1.08991 * 109.47165 * 185.25647 * 5 4 2 28 27 H 1.09000 * 109.81320 * 306.18355 * 6 5 4 29 28 H 1.09008 * 109.17678 * 48.73974 * 7 6 5 30 29 H 1.09001 * 109.28371 * 289.16892 * 7 6 5 31 30 H 1.08004 * 117.96429 * 163.00381 * 8 7 6 32 31 H 1.08003 * 117.96243 * 180.51166 * 9 8 7 33 32 H 1.09003 * 109.36021 * 222.65950 * 10 9 8 34 33 H 1.08997 * 109.35670 * 103.07755 * 10 9 8 35 34 H 1.08995 * 109.64026 * 169.11745 * 11 10 9 36 35 H 1.09000 * 109.63946 * 289.54291 * 11 10 9 37 36 H 1.09004 * 109.47000 * 300.00491 * 15 12 4 38 37 H 1.09006 * 109.46945 * 60.00147 * 15 12 4 39 38 H 1.07998 * 119.93796 * 359.97438 * 17 16 15 40 39 H 1.08003 * 119.88011 * 180.02562 * 18 17 16 41 40 H 1.08004 * 119.93174 * 179.97438 * 19 18 17 42 41 H 1.07993 * 120.06576 * 180.02562 * 20 19 18 43 42 H 0.96705 * 113.99729 * 180.02562 * 23 22 21 44 43 H 0.96707 * 113.99933 * 179.97438 * 24 22 21 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 0.0006 5 6 2.6550 -1.5006 -1.3548 6 6 3.7236 -0.4227 -1.5482 7 6 4.8531 -0.6258 -0.5367 8 6 6.0246 0.2457 -0.8830 9 6 6.1978 0.8024 -2.0387 10 6 5.2460 0.6626 -3.1904 11 6 4.3120 -0.5276 -2.9609 12 7 1.0364 -2.4110 0.2416 13 1 0.2773 -2.3594 -0.4212 14 1 1.5191 -3.2903 0.1322 15 6 0.5024 -2.3120 1.6064 16 6 -0.4586 -3.4462 1.8534 17 6 -1.8184 -3.2316 1.7642 18 6 -2.7021 -4.2724 1.9902 19 6 -2.2277 -5.5327 2.3074 20 6 -0.8696 -5.7587 2.3996 21 6 0.0250 -4.7156 2.1668 22 8 2.4806 -3.9016 2.0319 23 8 2.0614 -6.2615 2.5836 24 1 2.7265 -1.2891 0.7878 25 1 1.9130 -1.4234 -2.1496 26 1 3.1218 -2.4850 -1.3880 27 1 3.2826 0.5641 -1.4072 28 1 5.1633 -1.6707 -0.5513 29 1 4.4941 -0.3694 0.4601 30 1 6.7698 0.4190 -0.1207 31 1 7.0826 1.4047 -2.1832 32 1 5.8111 0.5063 -4.1093 33 1 4.6546 1.5734 -3.2829 34 1 3.5070 -0.5085 -3.6954 35 1 4.8730 -1.4573 -3.0561 36 1 1.3225 -2.3677 2.3224 37 1 -0.0191 -1.3621 1.7245 38 1 -2.1941 -2.2496 1.5175 39 1 -3.7659 -4.1002 1.9189 40 1 -2.9219 -6.3413 2.4832 41 1 -0.5004 -6.7429 2.6469 42 1 3.4108 -4.1531 2.1137 43 1 3.0260 -6.3191 2.6201 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300018493436.mol2 44 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 00:19:26 Heat of formation + Delta-G solvation = 69.349559 kcal Electronic energy + Delta-G solvation = -26342.548913 eV Core-core repulsion = 22511.475065 eV Total energy + Delta-G solvation = -3831.073848 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 292.173 amu Computer time = 1.06 seconds Orbital eigenvalues (eV) -42.43918 -40.82274 -39.42767 -38.70058 -35.34498 -34.70510 -33.19067 -33.18014 -32.58597 -32.18103 -31.72598 -29.71805 -27.25478 -25.86632 -24.09247 -23.86489 -22.93579 -22.14119 -20.99415 -19.59583 -18.91001 -18.41653 -17.81947 -17.11896 -16.96691 -16.79967 -16.24196 -16.11262 -15.86903 -15.74402 -15.43680 -15.25881 -15.08266 -14.78580 -14.56110 -14.40865 -14.11997 -13.78172 -13.73541 -13.50555 -13.28218 -13.12839 -12.91977 -12.75904 -12.53122 -11.68645 -11.35030 -11.31906 -11.23377 -11.08718 -10.80205 -10.78675 -10.51224 -10.34846 -10.13891 -9.89651 -9.84751 -6.57560 -3.08891 -0.83172 -0.48568 1.08057 1.37973 1.95663 2.35355 2.58684 2.72173 2.95770 3.12380 3.23006 3.34678 3.55177 3.63478 3.64389 3.73563 3.80982 3.88210 3.96316 3.98274 4.15656 4.27015 4.32973 4.40446 4.42008 4.44190 4.48685 4.54177 4.62538 4.66663 4.71268 4.79808 4.85699 4.90531 4.92739 4.99466 5.02474 5.15051 5.15193 5.29038 5.58720 5.76088 6.03834 6.39687 6.57404 7.78305 7.99620 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.700 6.700 2 C 0.482 3.518 3 O -0.693 6.693 4 C -0.014 4.014 5 C -0.110 4.110 6 C -0.095 4.095 7 C -0.081 4.081 8 C -0.166 4.166 9 C -0.168 4.168 10 C -0.096 4.096 11 C -0.109 4.109 12 N -0.457 5.457 13 H 0.431 0.569 14 H 0.431 0.569 15 C 0.052 3.948 16 C -0.119 4.119 17 C -0.039 4.039 18 C -0.083 4.083 19 C -0.028 4.028 20 C -0.115 4.115 21 C 0.329 3.671 22 O -0.722 6.722 23 O -0.734 6.734 24 H 0.132 0.868 25 H 0.086 0.914 26 H 0.114 0.886 27 H 0.067 0.933 28 H 0.091 0.909 29 H 0.058 0.942 30 H 0.104 0.896 31 H 0.105 0.895 32 H 0.084 0.916 33 H 0.060 0.940 34 H 0.071 0.929 35 H 0.078 0.922 36 H 0.142 0.858 37 H 0.142 0.858 38 H 0.198 0.802 39 H 0.204 0.796 40 H 0.211 0.789 41 H 0.178 0.822 42 H 0.342 0.658 43 H 0.335 0.665 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.013 -14.180 0.401 17.363 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 0.318 3.682 3 O -0.606 6.606 4 C -0.121 4.121 5 C -0.148 4.148 6 C -0.114 4.114 7 C -0.117 4.117 8 C -0.185 4.185 9 C -0.186 4.186 10 C -0.133 4.133 11 C -0.146 4.146 12 N 0.047 4.953 13 H 0.265 0.735 14 H 0.268 0.732 15 C -0.071 4.071 16 C -0.120 4.120 17 C -0.057 4.057 18 C -0.099 4.099 19 C -0.045 4.045 20 C -0.132 4.132 21 C 0.322 3.678 22 O -0.555 6.555 23 O -0.565 6.565 24 H 0.149 0.851 25 H 0.105 0.895 26 H 0.133 0.867 27 H 0.086 0.914 28 H 0.109 0.891 29 H 0.076 0.924 30 H 0.122 0.878 31 H 0.123 0.877 32 H 0.103 0.897 33 H 0.078 0.922 34 H 0.089 0.911 35 H 0.097 0.903 36 H 0.160 0.840 37 H 0.159 0.841 38 H 0.215 0.785 39 H 0.221 0.779 40 H 0.228 0.772 41 H 0.195 0.805 42 H 0.180 0.820 43 H 0.170 0.830 Dipole moment (debyes) X Y Z Total from point charges -11.588 -13.322 0.521 17.664 hybrid contribution 3.024 -0.320 0.306 3.056 sum -8.564 -13.642 0.827 16.129 Atomic orbital electron populations 1.90716 1.17621 1.90176 1.63303 1.18498 0.86270 0.86926 0.76549 1.90816 1.73958 1.34856 1.60986 1.24241 0.94642 0.89257 1.03952 1.21814 0.98606 1.01649 0.92741 1.21223 0.94575 0.99873 0.95724 1.20478 0.93082 0.99642 0.98532 1.22205 0.99125 0.99810 0.97310 1.22220 1.00118 1.00567 0.95658 1.20485 0.96719 0.98848 0.97229 1.21617 0.98795 0.98608 0.95599 1.43646 1.18281 1.17608 1.15724 0.73475 0.73233 1.22369 1.00697 1.00001 0.84027 1.20341 0.94069 0.89677 1.07905 1.22083 0.84933 1.03663 0.94981 1.22399 1.04128 0.90660 0.92759 1.22142 0.87966 1.00367 0.94036 1.22238 0.89232 1.01513 1.00200 1.28993 0.37173 0.93551 1.08097 1.93098 1.26210 1.39074 1.97133 1.93413 1.23083 1.43115 1.96881 0.85068 0.89548 0.86749 0.91436 0.89063 0.92361 0.87840 0.87700 0.89736 0.92168 0.91068 0.90314 0.84013 0.84053 0.78510 0.77888 0.77220 0.80515 0.81959 0.82997 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -13.55 15.33 19.04 0.29 -13.25 16 2 C 0.48 8.29 6.62 71.24 0.47 8.76 16 3 O -0.69 -20.89 15.65 19.06 0.30 -20.60 16 4 C -0.01 0.00 2.28 44.17 0.10 0.10 16 5 C -0.11 0.27 4.35 30.60 0.13 0.41 16 6 C -0.09 -0.55 2.03 -10.67 -0.02 -0.57 16 7 C -0.08 -0.41 4.97 29.64 0.15 -0.26 16 8 C -0.17 -1.28 9.81 27.03 0.27 -1.01 16 9 C -0.17 -1.26 9.81 27.03 0.27 -1.00 16 10 C -0.10 -0.55 6.12 29.66 0.18 -0.37 16 11 C -0.11 -0.30 5.30 30.73 0.16 -0.14 16 12 N -0.46 5.36 1.33 -499.47 -0.67 4.69 16 13 H 0.43 -6.81 8.04 -89.69 -0.72 -7.53 16 14 H 0.43 -6.80 6.90 -89.69 -0.62 -7.42 16 15 C 0.05 -0.50 4.28 85.56 0.37 -0.13 16 16 C -0.12 1.81 5.38 -19.65 -0.11 1.70 16 17 C -0.04 0.81 9.66 22.24 0.21 1.03 16 18 C -0.08 2.06 10.04 22.33 0.22 2.28 16 19 C -0.03 0.66 10.03 22.24 0.22 0.89 16 20 C -0.11 1.80 9.75 22.49 0.22 2.02 16 21 C 0.33 -3.54 9.76 22.83 0.22 -3.32 16 22 O -0.72 0.48 12.33 -127.47 -1.57 -1.09 16 23 O -0.73 -6.53 17.25 -127.47 -2.20 -8.73 16 24 H 0.13 0.13 6.58 -2.39 -0.02 0.11 16 25 H 0.09 -0.30 8.14 -2.39 -0.02 -0.32 16 26 H 0.11 -1.16 8.05 -2.39 -0.02 -1.18 16 27 H 0.07 1.14 5.69 -2.39 -0.01 1.12 16 28 H 0.09 -0.01 8.05 -2.38 -0.02 -0.03 16 29 H 0.06 0.46 7.06 -2.39 -0.02 0.44 16 30 H 0.10 0.65 8.06 -2.91 -0.02 0.63 16 31 H 0.10 0.61 8.06 -2.91 -0.02 0.59 16 32 H 0.08 0.21 8.14 -2.39 -0.02 0.19 16 33 H 0.06 0.52 8.14 -2.39 -0.02 0.50 16 34 H 0.07 0.10 8.14 -2.39 -0.02 0.08 16 35 H 0.08 -0.03 8.13 -2.39 -0.02 -0.05 16 36 H 0.14 -0.75 5.75 -2.39 -0.01 -0.77 16 37 H 0.14 -0.76 6.03 -2.38 -0.01 -0.78 16 38 H 0.20 -4.40 8.03 -2.91 -0.02 -4.42 16 39 H 0.20 -6.20 8.06 -2.91 -0.02 -6.23 16 40 H 0.21 -6.26 8.06 -2.91 -0.02 -6.28 16 41 H 0.18 -2.36 7.77 -2.91 -0.02 -2.38 16 42 H 0.34 -0.22 8.90 -74.05 -0.66 -0.88 16 43 H 0.33 2.14 8.90 -74.05 -0.66 1.48 16 Total: 0.00 -57.92 340.77 -3.78 -61.71 By element: Atomic # 1 Polarization: -30.11 SS G_CDS: -3.01 Total: -33.12 kcal Atomic # 6 Polarization: 7.32 SS G_CDS: 3.07 Total: 10.39 kcal Atomic # 7 Polarization: 5.36 SS G_CDS: -0.67 Total: 4.69 kcal Atomic # 8 Polarization: -40.49 SS G_CDS: -3.18 Total: -43.67 kcal Total: -57.92 -3.78 -61.71 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. REAL300018493436.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 131.055 kcal (2) G-P(sol) polarization free energy of solvation -57.922 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 73.133 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.783 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -61.705 kcal (6) G-S(sol) free energy of system = (1) + (5) 69.350 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.07 seconds