Wall clock time and date at job start Mon Jan 13 2020 22:43:28 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 C 2 2 C 1.52997 * 1 3 3 C 1.53009 * 109.46713 * 2 1 4 4 C 1.52992 * 109.47371 * 64.11042 * 3 2 1 5 5 C 1.52997 * 109.47216 * 59.99710 * 4 3 2 6 6 C 1.50699 * 109.46756 * 184.11197 * 3 2 1 7 7 O 1.21925 * 120.00095 * 150.00197 * 6 3 2 8 8 O 1.21927 * 120.00154 * 329.71794 * 6 3 2 9 9 C 1.50702 * 109.46793 * 304.10803 * 3 2 1 10 10 O 1.21278 * 119.99786 * 114.17471 * 9 3 2 11 11 N 1.34773 * 119.99913 * 294.16955 * 9 3 2 12 12 C 1.47125 * 125.59436 * 4.94450 * 11 9 3 13 13 C 1.54582 * 107.36077 * 180.93240 * 12 11 9 14 14 C 1.53743 * 102.75018 * 20.84749 * 13 12 11 15 15 C 1.52317 * 116.26850 * 197.34450 * 14 13 12 16 16 C 1.54053 * 86.61350 * 216.60197 * 15 14 13 17 17 C 1.52997 * 113.63822 * 138.95356 * 16 15 14 18 Xx 1.57000 * 109.46939 * 87.16200 * 17 16 15 19 18 O 1.41999 * 119.99723 * 150.00276 * 18 17 16 20 19 O 1.41997 * 120.00468 * 330.00459 * 18 17 16 21 20 C 1.52315 * 116.26024 * 94.99761 * 14 13 12 22 21 C 1.47708 * 125.58893 * 184.63624 * 11 9 3 23 22 H 1.08996 * 109.47129 * 60.00695 * 1 2 3 24 23 H 1.09005 * 109.46637 * 180.02562 * 1 2 3 25 24 H 1.08993 * 109.47648 * 300.00181 * 1 2 3 26 25 H 1.08993 * 109.47648 * 239.99819 * 2 1 3 27 26 H 1.08996 * 109.47129 * 119.99305 * 2 1 3 28 27 H 1.08997 * 109.47197 * 179.97438 * 4 3 2 29 28 H 1.09007 * 109.47346 * 299.99846 * 4 3 2 30 29 H 1.09003 * 109.47400 * 179.97438 * 5 4 3 31 30 H 1.08997 * 109.47242 * 300.00223 * 5 4 3 32 31 H 1.09004 * 109.47144 * 60.00265 * 5 4 3 33 32 H 1.08998 * 109.86871 * 300.37971 * 12 11 9 34 33 H 1.09007 * 109.86944 * 61.49156 * 12 11 9 35 34 H 1.09004 * 110.75674 * 139.15643 * 13 12 11 36 35 H 1.09004 * 110.75891 * 262.34676 * 13 12 11 37 36 H 1.08998 * 113.68353 * 331.03173 * 15 14 13 38 37 H 1.08999 * 113.68673 * 102.17130 * 15 14 13 39 38 H 1.09003 * 113.56940 * 269.69985 * 16 15 14 40 39 H 1.08997 * 109.47755 * 207.16765 * 17 16 15 41 40 H 1.09005 * 109.46704 * 327.16804 * 17 16 15 42 41 H 0.96697 * 114.00154 * 180.02562 * 19 18 17 43 42 H 0.96695 * 114.00325 * 179.97438 * 20 18 17 44 43 H 1.08993 * 113.69067 * 257.83452 * 21 14 13 45 44 H 1.09002 * 113.68583 * 28.97758 * 21 14 13 46 45 H 1.09004 * 110.39892 * 276.23886 * 22 11 9 47 46 H 1.08998 * 110.40030 * 38.64164 * 22 11 9 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0399 1.4426 0.0000 4 6 1.6161 2.1334 1.2976 5 6 2.2087 1.3830 2.4920 6 6 3.5434 1.4438 -0.1019 7 8 4.1167 2.3711 -0.6478 8 8 4.1870 0.5201 0.3662 9 6 1.4561 2.1817 -1.1764 10 8 0.6841 3.0990 -0.9938 11 7 1.7919 1.8233 -2.4315 12 6 2.6309 0.6715 -2.7976 13 6 2.7635 0.6684 -4.3377 14 6 2.4287 2.1221 -4.7100 15 6 2.0674 2.3786 -6.1673 16 6 2.8170 3.7166 -6.0225 17 6 3.6755 4.0735 -7.2376 18 8 3.3992 5.8032 -9.1460 19 8 1.4079 4.5769 -8.3844 20 6 3.6133 3.0652 -4.8757 21 6 1.3728 2.5187 -3.6653 22 1 -0.3633 0.5137 -0.8900 23 1 -0.3633 -1.0277 0.0005 24 1 -0.3634 0.5138 0.8899 25 1 1.8934 -0.5138 -0.8899 26 1 1.8933 -0.5137 0.8900 27 1 1.9797 3.1609 1.2978 28 1 0.5285 2.1325 1.3713 29 1 1.9071 1.8754 3.4165 30 1 1.8455 0.3553 2.4920 31 1 3.2963 1.3839 2.4184 32 1 3.6158 0.7706 -2.3412 33 1 2.1576 -0.2523 -2.4647 34 1 3.7811 0.4176 -4.6374 35 1 2.0491 -0.0223 -4.7856 36 1 2.5390 1.6855 -6.8639 37 1 0.9971 2.4926 -6.3395 38 1 2.1805 4.5400 -5.6982 39 1 4.5051 4.7067 -6.9232 40 1 4.0656 3.1604 -7.6875 41 1 2.7808 6.2240 -9.7588 42 1 0.9532 5.0986 -9.0598 43 1 3.7708 3.7245 -4.0222 44 1 4.5262 2.5681 -5.2036 45 1 0.3834 2.1813 -3.9743 46 1 1.3767 3.5980 -3.5132 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850846.mol2 47 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 22:43:28 Heat of formation + Delta-G solvation = -108.676737 kcal Electronic energy + Delta-G solvation = -28844.773243 eV Core-core repulsion = 24774.556327 eV Total energy + Delta-G solvation = -4070.216916 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 299.196 amu Computer time = 1.21 seconds Orbital eigenvalues (eV) -42.24382 -41.07524 -39.14209 -37.23405 -36.49184 -34.75162 -32.81870 -32.53221 -32.16671 -31.92641 -30.38278 -29.11956 -27.22267 -26.97833 -24.83495 -24.26556 -22.21286 -21.80187 -21.28523 -19.78312 -19.12104 -17.64430 -17.41211 -16.93689 -16.79068 -16.66490 -15.84964 -15.68554 -15.50112 -15.35494 -15.13582 -15.08986 -14.64424 -14.53504 -14.26841 -14.02961 -13.90514 -13.86402 -13.59092 -13.38622 -13.17206 -12.96510 -12.82546 -12.75365 -12.63557 -12.29204 -12.13092 -11.91877 -11.72618 -11.56885 -11.40801 -11.27794 -10.95171 -10.77752 -10.70363 -10.21848 -10.10931 -9.88080 -9.62125 -9.38199 -6.29707 -1.92444 1.63859 2.06458 2.75824 2.99913 3.03684 3.10282 3.32288 3.38193 3.50986 3.69342 3.73560 3.80949 3.87542 3.98171 4.12247 4.18451 4.26746 4.31715 4.35408 4.42044 4.48065 4.54913 4.57909 4.63835 4.66228 4.72693 4.78947 4.80563 4.85661 4.90213 4.91542 4.95050 5.04536 5.07244 5.15568 5.18049 5.20811 5.23612 5.29028 5.41199 5.53177 6.46796 6.62839 6.83892 7.15963 8.05072 8.43308 Molecular weight = 299.20amu Principal moments of inertia in cm(-1) A = 0.024776 B = 0.004114 C = 0.004013 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1129.832123 B = 6804.733037 C = 6975.046622 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.143 4.143 2 C -0.096 4.096 3 C -0.145 4.145 4 C -0.084 4.084 5 C -0.139 4.139 6 C 0.513 3.487 7 O -0.726 6.726 8 O -0.711 6.711 9 C 0.562 3.438 10 O -0.593 6.593 11 N -0.609 5.609 12 C 0.086 3.914 13 C -0.097 4.097 14 C -0.093 4.093 15 C -0.090 4.090 16 C -0.170 4.170 17 C 0.411 3.589 18 O -0.814 6.814 19 O -0.733 6.733 20 C -0.078 4.078 21 C 0.122 3.878 22 H 0.036 0.964 23 H 0.084 0.916 24 H 0.059 0.941 25 H 0.064 0.936 26 H 0.074 0.926 27 H 0.028 0.972 28 H 0.079 0.921 29 H 0.075 0.925 30 H 0.070 0.930 31 H 0.029 0.971 32 H 0.042 0.958 33 H 0.072 0.928 34 H 0.112 0.888 35 H 0.109 0.891 36 H 0.138 0.862 37 H 0.075 0.925 38 H 0.117 0.883 39 H 0.172 0.828 40 H 0.198 0.802 41 H 0.320 0.680 42 H 0.326 0.674 43 H 0.070 0.930 44 H 0.144 0.856 45 H 0.080 0.920 46 H 0.053 0.947 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.893 -6.481 -9.869 12.156 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 C -0.200 4.200 2 C -0.133 4.133 3 C -0.151 4.151 4 C -0.122 4.122 5 C -0.196 4.196 6 C 0.350 3.650 7 O -0.644 6.644 8 O -0.628 6.628 9 C 0.352 3.648 10 O -0.475 6.475 11 N -0.341 5.341 12 C -0.036 4.036 13 C -0.134 4.134 14 C -0.094 4.094 15 C -0.127 4.127 16 C -0.188 4.188 17 C 0.373 3.627 18 O -0.645 6.645 19 O -0.565 6.565 20 C -0.115 4.115 21 C 0.001 3.999 22 H 0.055 0.945 23 H 0.103 0.897 24 H 0.078 0.922 25 H 0.082 0.918 26 H 0.093 0.907 27 H 0.047 0.953 28 H 0.098 0.902 29 H 0.094 0.906 30 H 0.089 0.911 31 H 0.048 0.952 32 H 0.060 0.940 33 H 0.090 0.910 34 H 0.130 0.870 35 H 0.128 0.872 36 H 0.156 0.844 37 H 0.094 0.906 38 H 0.135 0.865 39 H 0.190 0.810 40 H 0.215 0.785 41 H 0.153 0.847 42 H 0.160 0.840 43 H 0.089 0.911 44 H 0.162 0.838 45 H 0.098 0.902 46 H 0.072 0.928 Dipole moment (debyes) X Y Z Total from point charges -2.011 -6.772 -8.650 11.168 hybrid contribution -1.150 1.580 -0.547 2.029 sum -3.161 -5.192 -9.197 11.024 Atomic orbital electron populations 1.21810 0.94079 1.02738 1.01379 1.21435 0.96307 0.92395 1.03180 1.22013 1.00950 0.97972 0.94121 1.21112 1.00807 0.97377 0.92871 1.21746 1.00002 1.00903 0.96970 1.18067 0.86729 0.82865 0.77333 1.90612 1.73858 1.44144 1.55775 1.90600 1.69030 1.44150 1.59015 1.20073 0.78668 0.82345 0.83703 1.90528 1.38408 1.32707 1.85869 1.48286 1.50594 1.30265 1.04907 1.22462 0.94432 0.88169 0.98583 1.22502 1.05250 0.95207 0.90483 1.21867 0.95588 0.96151 0.95771 1.22922 1.02639 0.93975 0.93197 1.24048 1.01467 1.00872 0.92391 1.32964 0.75411 0.88694 0.65657 1.93394 1.37871 1.71127 1.62107 1.93417 1.40269 1.64958 1.57901 1.23062 0.98637 0.96629 0.93163 1.21968 0.98063 0.96777 0.83133 0.94463 0.89749 0.92212 0.91756 0.90700 0.95260 0.90235 0.90567 0.91080 0.95209 0.93963 0.90997 0.87000 0.87222 0.84410 0.90607 0.86548 0.81031 0.78530 0.84698 0.83983 0.91139 0.83774 0.90171 0.92821 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 C -0.14 -4.57 9.34 71.98 0.67 -3.90 16 2 C -0.10 -3.80 4.09 30.60 0.13 -3.68 16 3 C -0.15 -7.00 0.28 -53.67 -0.02 -7.02 16 4 C -0.08 -3.81 4.03 30.59 0.12 -3.69 16 5 C -0.14 -5.66 9.20 71.98 0.66 -5.00 16 6 C 0.51 30.42 3.70 71.24 0.26 30.68 16 7 O -0.73 -47.74 16.54 19.04 0.31 -47.43 16 8 O -0.71 -45.36 16.16 19.03 0.31 -45.05 16 9 C 0.56 26.59 4.59 87.66 0.40 26.99 16 10 O -0.59 -30.51 16.29 -3.02 -0.05 -30.56 16 11 N -0.61 -23.58 3.23 -812.60 -2.63 -26.21 16 12 C 0.09 2.87 5.47 86.80 0.47 3.35 16 13 C -0.10 -1.80 6.34 31.38 0.20 -1.61 16 14 C -0.09 -1.74 0.92 -52.16 -0.05 -1.79 16 15 C -0.09 -1.10 6.91 30.72 0.21 -0.89 16 16 C -0.17 -2.16 3.38 -10.11 -0.03 -2.19 16 17 C 0.41 3.46 9.38 71.98 0.67 4.14 16 18 O -0.81 -29.41 17.78 -127.47 -2.27 -31.67 16 19 O -0.73 -23.66 16.98 -127.47 -2.17 -25.82 16 20 C -0.08 -1.16 6.96 30.73 0.21 -0.95 16 21 C 0.12 3.65 6.17 86.40 0.53 4.18 16 22 H 0.04 1.25 7.10 -2.39 -0.02 1.24 16 23 H 0.08 2.12 8.14 -2.38 -0.02 2.10 16 24 H 0.06 1.87 6.54 -2.39 -0.02 1.86 16 25 H 0.06 2.49 4.98 -2.39 -0.01 2.48 16 26 H 0.07 3.04 6.06 -2.39 -0.01 3.02 16 27 H 0.03 1.46 8.14 -2.39 -0.02 1.44 16 28 H 0.08 3.26 6.43 -2.38 -0.02 3.25 16 29 H 0.08 2.54 8.14 -2.39 -0.02 2.52 16 30 H 0.07 2.61 6.34 -2.39 -0.02 2.60 16 31 H 0.03 1.42 6.63 -2.38 -0.02 1.40 16 32 H 0.04 1.84 5.85 -2.39 -0.01 1.82 16 33 H 0.07 2.30 5.80 -2.38 -0.01 2.28 16 34 H 0.11 1.51 7.99 -2.38 -0.02 1.50 16 35 H 0.11 1.48 8.14 -2.39 -0.02 1.46 16 36 H 0.14 0.65 7.90 -2.39 -0.02 0.63 16 37 H 0.08 1.26 8.12 -2.39 -0.02 1.24 16 38 H 0.12 2.19 8.14 -2.39 -0.02 2.17 16 39 H 0.17 0.41 8.14 -2.39 -0.02 0.39 16 40 H 0.20 -0.54 7.85 -2.38 -0.02 -0.56 16 41 H 0.32 10.84 8.90 -74.06 -0.66 10.18 16 42 H 0.33 10.04 8.90 -74.06 -0.66 9.38 16 43 H 0.07 1.65 8.13 -2.39 -0.02 1.63 16 44 H 0.14 0.93 8.01 -2.39 -0.02 0.91 16 45 H 0.08 2.18 8.14 -2.38 -0.02 2.16 16 46 H 0.05 1.82 8.05 -2.39 -0.02 1.80 16 Total: -1.00 -105.47 354.36 -3.75 -109.22 By element: Atomic # 1 Polarization: 60.63 SS G_CDS: -1.72 Total: 58.91 kcal Atomic # 6 Polarization: 34.16 SS G_CDS: 4.46 Total: 38.62 kcal Atomic # 7 Polarization: -23.58 SS G_CDS: -2.63 Total: -26.21 kcal Atomic # 8 Polarization: -176.68 SS G_CDS: -3.86 Total: -180.54 kcal Total: -105.47 -3.75 -109.22 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. REAL300009850846.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 0.544 kcal (2) G-P(sol) polarization free energy of solvation -105.472 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -104.928 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.748 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -109.220 kcal (6) G-S(sol) free energy of system = (1) + (5) -108.677 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.21 seconds