Wall clock time and date at job start Fri Jan 17 2020 00:21:11 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 1.21927 * 1 3 3 O 1.21927 * 119.99692 * 2 1 4 4 C 1.50698 * 120.00295 * 180.02562 * 2 1 3 5 5 C 1.52998 * 109.47009 * 354.12553 * 4 2 1 6 6 H 1.09006 * 109.46736 * 53.62900 * 5 4 2 7 7 C 1.52997 * 109.47420 * 293.62955 * 5 4 2 8 8 C 1.52999 * 109.47010 * 174.99778 * 7 5 4 9 9 C 1.52998 * 109.47434 * 294.99935 * 8 7 5 10 10 C 1.53000 * 109.47126 * 180.02562 * 9 8 7 11 11 C 1.52993 * 109.47454 * 59.99963 * 10 9 8 12 12 C 1.53005 * 109.47237 * 300.00098 * 11 10 9 13 13 C 1.53000 * 109.46978 * 59.99610 * 12 11 10 14 14 N 1.46905 * 109.47014 * 173.62718 * 5 4 2 15 15 H 1.00894 * 109.47257 * 54.85934 * 14 5 4 16 16 H 1.00894 * 109.46707 * 174.86124 * 14 5 4 17 17 C 1.46903 * 109.47129 * 294.85801 * 14 5 4 18 18 C 1.50695 * 109.47246 * 184.18659 * 17 14 5 19 19 C 1.37944 * 120.06452 * 260.00329 * 18 17 14 20 20 C 1.38394 * 120.12528 * 179.97438 * 19 18 17 21 21 C 1.38347 * 120.24080 * 359.97438 * 20 19 18 22 22 C 1.37992 * 120.12443 * 359.97438 * 21 20 19 23 23 C 1.39376 * 119.87439 * 359.76668 * 22 21 20 24 Xx 1.57004 * 120.11830 * 180.23096 * 23 22 21 25 24 O 1.41999 * 119.99550 * 180.27438 * 24 23 22 26 25 O 1.41995 * 120.00167 * 0.27453 * 24 23 22 27 26 H 1.09009 * 109.46881 * 234.13234 * 4 2 1 28 27 H 1.08990 * 109.47418 * 114.13317 * 4 2 1 29 28 H 1.09003 * 109.47013 * 294.99550 * 7 5 4 30 29 H 1.08996 * 109.47013 * 54.99729 * 7 5 4 31 30 H 1.08999 * 109.47380 * 55.00473 * 8 7 5 32 31 H 1.08999 * 109.46864 * 300.00256 * 9 8 7 33 32 H 1.08998 * 109.46921 * 59.99792 * 9 8 7 34 33 H 1.08999 * 109.47278 * 299.99782 * 10 9 8 35 34 H 1.08997 * 109.46743 * 180.02562 * 10 9 8 36 35 H 1.09003 * 109.47656 * 179.97438 * 11 10 9 37 36 H 1.09009 * 109.47073 * 59.99822 * 11 10 9 38 37 H 1.08999 * 109.46759 * 299.99730 * 12 11 10 39 38 H 1.08998 * 109.47175 * 180.02562 * 12 11 10 40 39 H 1.08997 * 109.46743 * 180.02562 * 13 12 11 41 40 H 1.08999 * 109.47278 * 60.00438 * 13 12 11 42 41 H 1.08999 * 109.47308 * 304.19410 * 17 14 5 43 42 H 1.09000 * 109.46757 * 64.18800 * 17 14 5 44 43 H 1.08007 * 119.94095 * 359.97438 * 19 18 17 45 44 H 1.08002 * 119.88283 * 179.97438 * 20 19 18 46 45 H 1.08004 * 119.93785 * 179.97438 * 21 20 19 47 46 H 1.08004 * 120.06677 * 180.02562 * 22 21 20 48 47 H 0.96699 * 114.00213 * 180.02562 * 25 24 23 49 48 H 0.96698 * 113.99834 * 179.97438 * 26 24 23 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 1.0560 0.0000 4 6 1.9728 -1.3050 -0.0006 5 6 0.9852 -2.4643 0.1465 6 1 0.2150 -2.3849 -0.6208 7 6 0.3345 -2.4075 1.5301 8 6 -0.7421 -3.4898 1.6321 9 6 -1.8681 -3.1842 0.6424 10 6 -2.9449 -4.2662 0.7449 11 6 -3.5088 -4.2916 2.1670 12 6 -2.3827 -4.5972 3.1567 13 6 -1.3059 -3.5152 3.0542 14 7 1.6997 -3.7387 -0.0067 15 1 2.4663 -3.7754 0.6483 16 1 1.0663 -4.5031 0.1737 17 6 2.2200 -3.8468 -1.3762 18 6 2.8633 -5.1965 -1.5641 19 6 4.2348 -5.3248 -1.4895 20 6 4.8268 -6.5638 -1.6614 21 6 4.0478 -7.6801 -1.9081 22 6 2.6749 -7.5636 -1.9837 23 6 2.0730 -6.3191 -1.8061 24 8 -0.0991 -4.9107 -1.7099 25 8 -0.2914 -7.3259 -2.1329 26 1 2.6760 -1.3189 0.8323 27 1 2.5183 -1.4092 -0.9384 28 1 1.0924 -2.5756 2.2952 29 1 -0.1200 -1.4279 1.6779 30 1 -0.3051 -4.4603 1.3969 31 1 -2.3051 -2.2137 0.8777 32 1 -1.4663 -3.1657 -0.3706 33 1 -2.5082 -5.2369 0.5099 34 1 -3.7468 -4.0486 0.0395 35 1 -4.2763 -5.0621 2.2399 36 1 -3.9455 -3.3208 2.4020 37 1 -1.9460 -5.5679 2.9217 38 1 -2.7845 -4.6157 4.1698 39 1 -0.5036 -3.7332 3.7590 40 1 -1.7426 -2.5446 3.2892 41 1 1.4009 -3.7326 -2.0862 42 1 2.9600 -3.0648 -1.5464 43 1 4.8477 -4.4567 -1.2967 44 1 5.9010 -6.6597 -1.6026 45 1 4.5150 -8.6447 -2.0419 46 1 2.0675 -8.4357 -2.1760 47 1 -1.0637 -4.9252 -1.7755 48 1 -1.2402 -7.1420 -2.1637 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300018501515.mol2 49 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 00:21:11 Heat of formation + Delta-G solvation = 35.486688 kcal Electronic energy + Delta-G solvation = -29707.688380 eV Core-core repulsion = 25692.297031 eV Total energy + Delta-G solvation = -4015.391349 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 308.205 amu Computer time = 1.24 seconds Orbital eigenvalues (eV) -42.51318 -40.74277 -39.44572 -39.13888 -35.33643 -34.69600 -33.13517 -33.03191 -32.51086 -32.16921 -31.70785 -31.52063 -28.34284 -26.86486 -24.28817 -24.02864 -23.33126 -22.93074 -21.95278 -20.95795 -20.58761 -19.16591 -18.46607 -17.71768 -17.15155 -16.90226 -16.55138 -16.21076 -15.97447 -15.90363 -15.72789 -15.55529 -15.45016 -15.11469 -15.06077 -14.88457 -14.73790 -14.44067 -14.07256 -13.92899 -13.56585 -13.37713 -13.31404 -13.07174 -12.74446 -12.70026 -12.27892 -12.16200 -12.04011 -11.89079 -11.39915 -11.29865 -11.13945 -10.99725 -10.89387 -10.76715 -10.73822 -10.35356 -10.20807 -10.06906 -9.67048 -6.50136 -3.00979 -0.80130 -0.44613 0.99829 1.98395 2.37599 2.69619 2.77254 2.99293 3.09657 3.18815 3.31022 3.44383 3.62532 3.65868 3.72403 3.76897 3.83832 3.88197 3.93036 4.03879 4.17012 4.22005 4.29748 4.36386 4.41762 4.46152 4.49758 4.55523 4.56076 4.60068 4.64002 4.67375 4.73022 4.78394 4.87702 4.95034 4.96081 4.97347 5.10063 5.14032 5.19258 5.23739 5.26869 5.31594 5.39326 5.40762 5.57947 6.37631 6.56390 8.13698 8.28997 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.720 6.720 2 C 0.465 3.535 3 O -0.752 6.752 4 C -0.184 4.184 5 C 0.079 3.921 6 H 0.118 0.882 7 C -0.135 4.135 8 C -0.076 4.076 9 C -0.114 4.114 10 C -0.113 4.113 11 C -0.127 4.127 12 C -0.115 4.115 13 C -0.117 4.117 14 N -0.478 5.478 15 H 0.440 0.560 16 H 0.431 0.569 17 C 0.038 3.962 18 C -0.119 4.119 19 C -0.031 4.031 20 C -0.086 4.086 21 C -0.035 4.035 22 C -0.123 4.123 23 C 0.324 3.676 24 O -0.701 6.701 25 O -0.747 6.747 26 H 0.116 0.884 27 H 0.116 0.884 28 H 0.111 0.889 29 H 0.069 0.931 30 H 0.094 0.906 31 H 0.030 0.970 32 H 0.065 0.935 33 H 0.076 0.924 34 H 0.049 0.951 35 H 0.062 0.938 36 H 0.043 0.957 37 H 0.076 0.924 38 H 0.061 0.939 39 H 0.085 0.915 40 H 0.041 0.959 41 H 0.140 0.860 42 H 0.178 0.822 43 H 0.224 0.776 44 H 0.204 0.796 45 H 0.200 0.800 46 H 0.167 0.833 47 H 0.341 0.659 48 H 0.331 0.669 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.008 -23.210 0.416 28.777 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 -0.638 6.638 2 C 0.304 3.696 3 O -0.672 6.672 4 C -0.223 4.223 5 C -0.025 4.025 6 H 0.136 0.864 7 C -0.173 4.173 8 C -0.094 4.094 9 C -0.151 4.151 10 C -0.150 4.150 11 C -0.164 4.164 12 C -0.152 4.152 13 C -0.154 4.154 14 N 0.025 4.975 15 H 0.275 0.725 16 H 0.269 0.731 17 C -0.084 4.084 18 C -0.119 4.119 19 C -0.049 4.049 20 C -0.103 4.103 21 C -0.052 4.052 22 C -0.141 4.141 23 C 0.316 3.684 24 O -0.535 6.535 25 O -0.577 6.577 26 H 0.135 0.865 27 H 0.134 0.866 28 H 0.129 0.871 29 H 0.088 0.912 30 H 0.112 0.888 31 H 0.049 0.951 32 H 0.084 0.916 33 H 0.095 0.905 34 H 0.068 0.932 35 H 0.081 0.919 36 H 0.061 0.939 37 H 0.094 0.906 38 H 0.080 0.920 39 H 0.103 0.897 40 H 0.060 0.940 41 H 0.158 0.842 42 H 0.195 0.805 43 H 0.240 0.760 44 H 0.220 0.780 45 H 0.217 0.783 46 H 0.184 0.816 47 H 0.179 0.821 48 H 0.165 0.835 Dipole moment (debyes) X Y Z Total from point charges 18.228 -22.780 0.270 29.176 hybrid contribution -3.355 0.299 -0.231 3.376 sum 14.873 -22.481 0.039 26.955 Atomic orbital electron populations 1.90693 1.19605 1.91357 1.62100 1.19163 0.86450 0.88522 0.75501 1.90721 1.74656 1.37949 1.63839 1.22700 0.99069 0.94254 1.06268 1.22549 0.96117 0.80575 1.03224 0.86443 1.22187 0.99405 1.01934 0.93790 1.21162 0.94863 0.97758 0.95610 1.21596 0.96479 0.97694 0.99355 1.21473 0.97954 0.99268 0.96333 1.21588 0.98375 1.00911 0.95573 1.21500 0.95790 0.99078 0.98870 1.21594 0.98956 0.98677 0.96197 1.44244 1.19684 1.17430 1.16160 0.72474 0.73147 1.22654 1.05317 0.96349 0.84038 1.20406 0.91121 0.91958 1.08457 1.22237 0.86179 1.02232 0.94224 1.22426 1.04585 0.90457 0.92796 1.22082 0.85203 1.03707 0.94207 1.22162 0.94312 0.97094 1.00499 1.29032 0.35908 0.95081 1.08338 1.93032 1.24662 1.37795 1.98025 1.93394 1.23949 1.42088 1.98237 0.86533 0.86642 0.87064 0.91202 0.88776 0.95147 0.91614 0.90537 0.93200 0.91879 0.93852 0.90573 0.92044 0.89662 0.94031 0.84238 0.80504 0.75981 0.77955 0.78337 0.81593 0.82055 0.83471 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.72 -26.00 15.21 19.03 0.29 -25.71 16 2 C 0.46 13.46 7.62 71.24 0.54 14.00 16 3 O -0.75 -31.65 18.00 19.03 0.34 -31.31 16 4 C -0.18 -0.25 5.17 29.85 0.15 -0.10 16 5 C 0.08 -0.60 1.45 44.91 0.07 -0.53 16 6 H 0.12 0.01 5.91 -2.38 -0.01 0.00 16 7 C -0.14 0.48 4.15 30.59 0.13 0.61 16 8 C -0.08 0.40 2.06 -10.79 -0.02 0.38 16 9 C -0.11 -0.27 4.97 30.59 0.15 -0.12 16 10 C -0.11 -0.09 5.92 30.59 0.18 0.09 16 11 C -0.13 -0.18 5.92 30.59 0.18 0.00 16 12 C -0.11 0.27 5.92 30.60 0.18 0.46 16 13 C -0.12 0.32 5.20 30.59 0.16 0.48 16 14 N -0.48 11.36 1.37 -495.57 -0.68 10.68 16 15 H 0.44 -15.17 8.63 -89.70 -0.77 -15.94 16 16 H 0.43 -9.87 5.10 -89.70 -0.46 -10.33 16 17 C 0.04 -0.90 4.28 85.55 0.37 -0.53 16 18 C -0.12 3.10 5.38 -19.65 -0.11 3.00 16 19 C -0.03 1.05 9.66 22.24 0.21 1.27 16 20 C -0.09 2.82 10.04 22.33 0.22 3.04 16 21 C -0.03 0.98 10.03 22.24 0.22 1.21 16 22 C -0.12 2.43 9.75 22.49 0.22 2.65 16 23 C 0.32 -5.49 9.71 22.83 0.22 -5.27 16 24 O -0.70 3.20 11.95 -127.47 -1.52 1.68 16 25 O -0.75 -5.25 17.25 -127.47 -2.20 -7.45 16 26 H 0.12 -0.58 8.14 -2.38 -0.02 -0.60 16 27 H 0.12 -0.68 6.21 -2.39 -0.01 -0.69 16 28 H 0.11 -1.32 8.14 -2.39 -0.02 -1.34 16 29 H 0.07 0.79 6.21 -2.39 -0.01 0.77 16 30 H 0.09 -1.22 6.41 -2.39 -0.02 -1.24 16 31 H 0.03 0.34 8.14 -2.39 -0.02 0.32 16 32 H 0.07 0.15 5.64 -2.39 -0.01 0.14 16 33 H 0.08 -0.16 8.14 -2.39 -0.02 -0.18 16 34 H 0.05 0.16 8.14 -2.39 -0.02 0.14 16 35 H 0.06 0.05 8.14 -2.39 -0.02 0.03 16 36 H 0.04 0.23 8.14 -2.38 -0.02 0.21 16 37 H 0.08 -0.41 8.14 -2.39 -0.02 -0.43 16 38 H 0.06 -0.11 8.14 -2.39 -0.02 -0.13 16 39 H 0.08 -0.61 8.14 -2.39 -0.02 -0.63 16 40 H 0.04 0.15 8.14 -2.39 -0.02 0.13 16 41 H 0.14 -2.11 5.69 -2.39 -0.01 -2.12 16 42 H 0.18 -5.22 6.23 -2.39 -0.01 -5.24 16 43 H 0.22 -9.09 8.03 -2.91 -0.02 -9.11 16 44 H 0.20 -7.71 8.06 -2.91 -0.02 -7.74 16 45 H 0.20 -6.48 8.06 -2.91 -0.02 -6.50 16 46 H 0.17 -2.52 7.77 -2.91 -0.02 -2.54 16 47 H 0.34 -0.45 8.57 -74.06 -0.63 -1.09 16 48 H 0.33 1.93 8.90 -74.06 -0.66 1.27 16 Total: 0.00 -90.70 366.00 -3.61 -94.32 By element: Atomic # 1 Polarization: -59.90 SS G_CDS: -2.93 Total: -62.84 kcal Atomic # 6 Polarization: 17.54 SS G_CDS: 3.09 Total: 20.63 kcal Atomic # 7 Polarization: 11.36 SS G_CDS: -0.68 Total: 10.68 kcal Atomic # 8 Polarization: -59.70 SS G_CDS: -3.09 Total: -62.79 kcal Total: -90.70 -3.61 -94.32 kcal The number of atoms in the molecule is 48 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. REAL300018501515.mol2 49 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 129.802 kcal (2) G-P(sol) polarization free energy of solvation -90.702 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 39.100 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.613 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -94.315 kcal (6) G-S(sol) free energy of system = (1) + (5) 35.487 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.24 seconds