Wall clock time and date at job start Mon Jan 13 2020 22:27:05 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 1.21921 * 1 3 3 O 1.21917 * 120.00436 * 2 1 4 4 C 1.50702 * 119.99587 * 179.97438 * 2 1 3 5 5 C 1.50700 * 109.47068 * 120.00355 * 4 2 1 6 6 O 1.21278 * 120.00132 * 119.99933 * 5 4 2 7 7 N 1.34786 * 120.00085 * 300.00315 * 5 4 2 8 8 C 1.46880 * 120.47455 * 179.97438 * 7 5 4 9 9 C 1.53316 * 108.76830 * 124.49521 * 8 7 5 10 10 C 1.52756 * 109.10287 * 52.53700 * 9 8 7 11 11 C 1.53418 * 113.48071 * 73.23143 * 10 9 8 12 12 C 1.53851 * 86.96795 * 89.37991 * 11 10 9 13 13 C 1.52998 * 113.60008 * 139.72244 * 12 11 10 14 Xx 1.57005 * 109.46799 * 175.00285 * 13 12 11 15 14 O 1.42005 * 119.99614 * 239.99918 * 14 13 12 16 15 O 1.41999 * 120.00126 * 59.99560 * 14 13 12 17 16 C 1.53394 * 113.53415 * 171.07569 * 10 9 8 18 17 C 1.52771 * 113.00326 * 302.22068 * 10 9 8 19 18 C 1.46881 * 120.47033 * 359.97438 * 7 5 4 20 19 C 1.52999 * 109.47225 * 240.00169 * 4 2 1 21 20 C 1.53005 * 117.49742 * 128.62241 * 20 4 2 22 21 C 1.52993 * 60.00012 * 252.51269 * 21 20 4 23 22 H 1.09003 * 109.47241 * 0.02562 * 4 2 1 24 23 H 1.08999 * 109.58968 * 4.70958 * 8 7 5 25 24 H 1.09003 * 109.59025 * 244.28022 * 8 7 5 26 25 H 1.09001 * 109.53302 * 292.65196 * 9 8 7 27 26 H 1.09003 * 109.53685 * 172.42138 * 9 8 7 28 27 H 1.08991 * 113.63095 * 334.86228 * 11 10 9 29 28 H 1.08996 * 113.63340 * 203.89699 * 11 10 9 30 29 H 1.09001 * 113.60369 * 270.50937 * 12 11 10 31 30 H 1.08996 * 109.47713 * 55.00376 * 13 12 11 32 31 H 1.08998 * 109.47182 * 294.99735 * 13 12 11 33 32 H 0.96705 * 113.99700 * 179.97438 * 15 14 13 34 33 H 0.96692 * 114.00189 * 0.02562 * 16 14 13 35 34 H 1.08995 * 113.63417 * 156.14525 * 17 10 9 36 35 H 1.09004 * 113.62740 * 25.19227 * 17 10 9 37 36 H 1.08996 * 109.53195 * 177.66297 * 18 10 9 38 37 H 1.08992 * 109.52827 * 297.89066 * 18 10 9 39 38 H 1.08995 * 109.58745 * 355.28324 * 19 7 5 40 39 H 1.08996 * 109.58520 * 115.71950 * 19 7 5 41 40 H 1.08992 * 115.54922 * 274.32783 * 20 4 2 42 41 H 1.09004 * 117.49876 * 0.02562 * 21 20 4 43 42 H 1.08998 * 117.49850 * 145.02096 * 21 20 4 44 43 H 1.09004 * 117.49949 * 252.51359 * 22 21 20 45 44 H 1.09005 * 117.49887 * 107.48831 * 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 2.8391 -1.3856 -1.2298 6 8 4.0416 -1.4964 -1.1185 7 7 2.2776 -1.3342 -2.4540 8 6 3.1122 -1.4111 -3.6602 9 6 2.6108 -2.5666 -4.5342 10 6 1.1099 -2.4028 -4.7668 11 6 0.7625 -1.2707 -5.7422 12 6 0.8711 -2.3159 -6.8659 13 6 -0.2055 -2.1710 -7.9433 14 8 0.2961 -2.7311 -10.4223 15 8 0.0937 -4.5891 -8.8234 16 6 0.5407 -3.3790 -5.8040 17 6 0.3063 -2.3553 -3.4684 18 6 0.8222 -1.2006 -2.6010 19 6 2.8522 -1.3858 1.2499 20 6 2.7400 -2.6443 2.1128 21 6 2.1549 -1.3210 2.6102 22 1 1.2643 -2.1336 0.0005 23 1 4.1491 -1.5909 -3.3763 24 1 3.0401 -0.4755 -4.2148 25 1 2.8000 -3.5140 -4.0295 26 1 3.1316 -2.5521 -5.4917 27 1 1.5226 -0.4914 -5.7955 28 1 -0.2440 -0.8739 -5.6104 29 1 1.8749 -2.4084 -7.2805 30 1 -0.1848 -1.1575 -8.3438 31 1 -1.1847 -2.3696 -7.5076 32 1 0.4571 -3.4356 -11.0650 33 1 -0.0708 -4.8088 -7.8962 34 1 -0.5271 -3.5649 -5.6892 35 1 1.1224 -4.2951 -5.9071 36 1 -0.7473 -2.1963 -3.6976 37 1 0.4257 -3.2963 -2.9314 38 1 0.3505 -1.2419 -1.6192 39 1 0.5892 -0.2502 -3.0811 40 1 3.8336 -0.9194 1.1646 41 1 2.0399 -3.4149 1.7903 42 1 3.6479 -3.0061 2.5954 43 1 2.6778 -0.8122 3.4200 44 1 1.0694 -1.2209 2.6150 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 REAL300009850800.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 22:27:05 Heat of formation + Delta-G solvation = -81.021123 kcal Electronic energy + Delta-G solvation = -27560.670721 eV Core-core repulsion = 23518.964520 eV Total energy + Delta-G solvation = -4041.706200 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 = 1.33 seconds Orbital eigenvalues (eV) -42.11530 -40.99152 -39.30902 -37.90584 -36.99792 -34.93500 -33.14294 -32.71168 -32.54347 -32.34736 -30.58793 -28.58070 -26.96493 -24.76200 -24.54168 -23.38179 -22.39159 -21.93574 -21.01316 -19.76473 -19.01512 -18.03758 -17.46517 -16.94569 -16.67183 -16.28313 -15.86268 -15.71226 -15.59150 -15.49020 -15.37940 -15.33025 -14.88358 -14.65025 -14.50912 -14.21720 -13.95635 -13.80474 -13.46686 -13.23886 -13.00310 -12.50568 -12.44581 -12.31715 -12.25687 -12.18925 -11.47536 -11.45445 -11.35341 -11.30199 -11.18571 -11.15098 -10.86379 -10.78966 -10.36211 -10.21031 -9.85830 -9.67056 -9.47290 -6.55717 -1.84409 1.54705 2.01837 2.75519 2.89771 3.01478 3.10601 3.21418 3.42664 3.52172 3.58926 3.73192 3.85240 3.88902 3.95326 3.99819 4.08099 4.16303 4.25078 4.29721 4.38341 4.42433 4.42976 4.55790 4.62127 4.67269 4.67958 4.71039 4.72666 4.81948 4.90791 4.94026 4.99444 5.06470 5.10769 5.13008 5.18392 5.23982 5.33553 5.36156 5.65003 6.29429 6.43957 6.92506 7.11850 7.92388 8.29923 Molecular weight = 297.18amu Principal moments of inertia in cm(-1) A = 0.028196 B = 0.003669 C = 0.003571 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 992.799595 B = 7630.620449 C = 7838.723297 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.711 6.711 2 C 0.513 3.487 3 O -0.726 6.726 4 C -0.138 4.138 5 C 0.535 3.465 6 O -0.581 6.581 7 N -0.607 5.607 8 C 0.104 3.896 9 C -0.101 4.101 10 C -0.080 4.080 11 C -0.088 4.088 12 C -0.167 4.167 13 C 0.357 3.643 14 O -0.720 6.720 15 O -0.774 6.774 16 C -0.120 4.120 17 C -0.103 4.103 18 C 0.088 3.912 19 C -0.147 4.147 20 C -0.144 4.144 21 C -0.180 4.180 22 H 0.100 0.900 23 H 0.070 0.930 24 H 0.077 0.923 25 H 0.064 0.936 26 H 0.101 0.899 27 H 0.096 0.904 28 H 0.130 0.870 29 H 0.131 0.869 30 H 0.174 0.826 31 H 0.187 0.813 32 H 0.334 0.666 33 H 0.312 0.688 34 H 0.125 0.875 35 H 0.079 0.921 36 H 0.110 0.890 37 H 0.066 0.934 38 H 0.080 0.920 39 H 0.061 0.939 40 H 0.086 0.914 41 H 0.105 0.895 42 H 0.117 0.883 43 H 0.106 0.894 44 H 0.079 0.921 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.587 -6.851 -8.319 11.358 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 -0.629 6.629 2 C 0.350 3.650 3 O -0.643 6.643 4 C -0.161 4.161 5 C 0.324 3.676 6 O -0.462 6.462 7 N -0.339 5.339 8 C -0.017 4.017 9 C -0.139 4.139 10 C -0.080 4.080 11 C -0.125 4.125 12 C -0.185 4.185 13 C 0.317 3.683 14 O -0.553 6.553 15 O -0.601 6.601 16 C -0.157 4.157 17 C -0.141 4.141 18 C -0.035 4.035 19 C -0.166 4.166 20 C -0.181 4.181 21 C -0.217 4.217 22 H 0.118 0.882 23 H 0.089 0.911 24 H 0.095 0.905 25 H 0.082 0.918 26 H 0.120 0.880 27 H 0.115 0.885 28 H 0.148 0.852 29 H 0.149 0.851 30 H 0.191 0.809 31 H 0.204 0.796 32 H 0.167 0.833 33 H 0.144 0.856 34 H 0.143 0.857 35 H 0.098 0.902 36 H 0.128 0.872 37 H 0.085 0.915 38 H 0.098 0.902 39 H 0.080 0.920 40 H 0.105 0.895 41 H 0.123 0.877 42 H 0.135 0.865 43 H 0.125 0.875 44 H 0.098 0.902 Dipole moment (debyes) X Y Z Total from point charges -3.171 -5.797 -8.489 10.757 hybrid contribution 0.557 -0.694 0.057 0.892 sum -2.614 -6.491 -8.432 10.958 Atomic orbital electron populations 1.90594 1.18532 1.90595 1.63162 1.18068 0.85606 0.86399 0.74921 1.90636 1.74579 1.36401 1.62695 1.21965 0.98078 1.02740 0.93337 1.20330 0.87839 0.74117 0.85270 1.90518 1.16184 1.52376 1.87081 1.48055 1.08788 1.71949 1.05115 1.21746 0.95135 1.00009 0.84844 1.21671 0.94715 0.97376 1.00138 1.21430 0.94806 0.98013 0.93773 1.23340 1.06190 0.95415 0.87570 1.23983 1.02139 1.01095 0.91238 1.32998 1.01325 0.73326 0.60679 1.93279 1.97308 1.30571 1.34097 1.94110 1.97288 1.44323 1.24413 1.23353 1.04023 0.96964 0.91363 1.21847 1.00652 0.97119 0.94496 1.22176 0.78581 0.99684 1.03025 1.21639 0.99323 1.05045 0.90606 1.23124 1.03385 0.90126 1.01469 1.22938 0.99874 1.02144 0.96751 0.88180 0.91118 0.90528 0.91751 0.88019 0.88524 0.85188 0.85146 0.80882 0.79557 0.83252 0.85604 0.85720 0.90194 0.87158 0.91539 0.90173 0.92030 0.89548 0.87691 0.86450 0.87541 0.90230 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -44.85 16.43 19.05 0.31 -44.54 16 2 C 0.51 30.84 4.93 71.24 0.35 31.20 16 3 O -0.73 -50.17 17.74 19.07 0.34 -49.83 16 4 C -0.14 -6.70 1.94 -12.29 -0.02 -6.72 16 5 C 0.54 24.71 6.99 87.66 0.61 25.32 16 6 O -0.58 -28.99 15.04 -3.02 -0.05 -29.04 16 7 N -0.61 -22.00 2.94 -818.56 -2.41 -24.40 16 8 C 0.10 2.84 6.29 86.41 0.54 3.38 16 9 C -0.10 -1.74 5.20 30.62 0.16 -1.58 16 10 C -0.08 -0.95 0.76 -52.07 -0.04 -0.99 16 11 C -0.09 -0.46 6.41 31.02 0.20 -0.26 16 12 C -0.17 -0.74 3.81 -10.22 -0.04 -0.78 16 13 C 0.36 1.20 8.89 71.98 0.64 1.83 16 14 O -0.72 -24.29 17.78 -127.47 -2.27 -26.56 16 15 O -0.77 -25.21 17.73 -127.47 -2.26 -27.47 16 16 C -0.12 -0.76 5.54 31.01 0.17 -0.59 16 17 C -0.10 -1.86 5.26 30.64 0.16 -1.70 16 18 C 0.09 2.80 5.50 86.43 0.47 3.28 16 19 C -0.15 -6.64 4.66 -10.79 -0.05 -6.69 16 20 C -0.14 -4.81 10.18 30.59 0.31 -4.50 16 21 C -0.18 -7.05 9.87 30.59 0.30 -6.75 16 22 H 0.10 4.46 7.45 -2.39 -0.02 4.44 16 23 H 0.07 2.24 6.98 -2.39 -0.02 2.23 16 24 H 0.08 1.84 7.41 -2.39 -0.02 1.83 16 25 H 0.06 1.28 8.14 -2.39 -0.02 1.26 16 26 H 0.10 1.26 7.31 -2.39 -0.02 1.24 16 27 H 0.10 0.64 7.32 -2.39 -0.02 0.63 16 28 H 0.13 0.00 8.03 -2.39 -0.02 -0.02 16 29 H 0.13 0.98 7.61 -2.39 -0.02 0.96 16 30 H 0.17 -0.45 8.14 -2.39 -0.02 -0.47 16 31 H 0.19 -1.15 7.84 -2.39 -0.02 -1.17 16 32 H 0.33 11.27 9.20 -74.05 -0.68 10.59 16 33 H 0.31 7.18 7.65 -74.06 -0.57 6.61 16 34 H 0.12 0.18 7.85 -2.39 -0.02 0.16 16 35 H 0.08 0.76 8.09 -2.39 -0.02 0.74 16 36 H 0.11 1.31 8.12 -2.39 -0.02 1.29 16 37 H 0.07 1.32 8.14 -2.39 -0.02 1.30 16 38 H 0.08 3.32 3.81 -2.39 -0.01 3.31 16 39 H 0.06 1.96 8.05 -2.39 -0.02 1.94 16 40 H 0.09 4.26 7.47 -2.39 -0.02 4.25 16 41 H 0.10 3.14 8.05 -2.39 -0.02 3.12 16 42 H 0.12 3.26 8.14 -2.39 -0.02 3.24 16 43 H 0.11 3.72 8.14 -2.39 -0.02 3.70 16 44 H 0.08 3.34 8.14 -2.38 -0.02 3.32 16 Total: -1.00 -108.72 350.95 -4.19 -112.91 By element: Atomic # 1 Polarization: 56.12 SS G_CDS: -1.63 Total: 54.48 kcal Atomic # 6 Polarization: 30.68 SS G_CDS: 3.77 Total: 34.45 kcal Atomic # 7 Polarization: -22.00 SS G_CDS: -2.41 Total: -24.40 kcal Atomic # 8 Polarization: -173.52 SS G_CDS: -3.92 Total: -177.44 kcal Total: -108.72 -4.19 -112.91 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. REAL300009850800.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 31.885 kcal (2) G-P(sol) polarization free energy of solvation -108.721 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -76.835 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.186 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -112.906 kcal (6) G-S(sol) free energy of system = (1) + (5) -81.021 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.33 seconds