Wall clock time and date at job start Mon Jan 13 2020 22:33:49 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 1.21922 * 1 3 3 O 1.21920 * 120.00405 * 2 1 4 4 C 1.50703 * 120.00088 * 179.97438 * 2 1 3 5 5 H 1.09001 * 112.84765 * 8.80810 * 4 2 1 6 6 C 1.53777 * 113.61707 * 237.50283 * 4 2 1 7 7 C 1.53951 * 87.11193 * 220.08682 * 6 4 2 8 8 C 1.53778 * 113.61442 * 140.00212 * 4 2 1 9 9 H 1.08999 * 113.61394 * 25.35011 * 8 4 2 10 10 C 1.50705 * 113.61480 * 254.53287 * 8 4 2 11 11 O 1.21279 * 120.00034 * 1.52877 * 10 8 4 12 12 N 1.34774 * 119.99718 * 181.53398 * 10 8 4 13 13 C 1.46885 * 120.49594 * 180.02562 * 12 10 8 14 14 C 1.53316 * 108.77334 * 235.50712 * 13 12 10 15 15 C 1.52754 * 109.14373 * 307.48035 * 14 13 12 16 16 C 1.53403 * 113.51788 * 286.52013 * 15 14 13 17 17 C 1.53847 * 86.97977 * 220.21153 * 16 15 14 18 18 C 1.53008 * 113.60263 * 139.72819 * 17 16 15 19 Xx 1.56997 * 109.47054 * 87.43927 * 18 17 16 20 19 O 1.42001 * 120.00303 * 0.02562 * 19 18 17 21 20 O 1.41999 * 120.00269 * 179.97438 * 19 18 17 22 21 C 1.53425 * 113.47953 * 188.69545 * 15 14 13 23 22 C 1.52748 * 113.01895 * 57.64779 * 15 14 13 24 23 C 1.46884 * 120.49928 * 359.97028 * 12 10 8 25 24 H 1.09003 * 113.61516 * 334.56746 * 6 4 2 26 25 H 1.09006 * 113.61340 * 105.38309 * 6 4 2 27 26 H 1.08995 * 113.61594 * 270.84205 * 7 6 4 28 27 H 1.08995 * 113.66665 * 139.88747 * 7 6 4 29 28 H 1.08998 * 109.59306 * 115.71572 * 13 12 10 30 29 H 1.09007 * 109.58771 * 355.28886 * 13 12 10 31 30 H 1.08996 * 109.52288 * 67.37991 * 14 13 12 32 31 H 1.09000 * 109.52444 * 187.51159 * 14 13 12 33 32 H 1.08994 * 113.63393 * 334.73889 * 16 15 14 34 33 H 1.09001 * 113.62841 * 105.69207 * 16 15 14 35 34 H 1.08994 * 113.61113 * 270.59464 * 17 16 15 36 35 H 1.09000 * 109.47491 * 207.44537 * 18 17 16 37 36 H 1.09005 * 109.47125 * 327.44236 * 18 17 16 38 37 H 0.96695 * 114.00318 * 179.97438 * 20 19 18 39 38 H 0.96699 * 114.00346 * 180.02562 * 21 19 18 40 39 H 1.08997 * 113.62935 * 254.34266 * 22 15 14 41 40 H 1.08998 * 113.63284 * 25.30533 * 22 15 14 42 41 H 1.08999 * 109.52763 * 62.25604 * 23 15 14 43 42 H 1.09005 * 109.52427 * 182.44728 * 23 15 14 44 43 H 1.09000 * 109.58666 * 4.70458 * 24 12 10 45 44 H 1.08999 * 109.70926 * 244.34601 * 24 12 10 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 1.9728 -1.3051 0.0006 5 1 1.3247 -2.1680 -0.1528 6 6 2.9364 -1.4596 1.1890 7 6 3.9306 -2.0947 0.1999 8 6 3.2155 -1.2993 -0.9051 9 1 3.6328 -0.3055 -1.0675 10 6 3.0335 -2.0738 -2.1850 11 8 1.9694 -2.6026 -2.4276 12 7 4.0533 -2.1790 -3.0598 13 6 3.8877 -2.9307 -4.3108 14 6 4.9776 -4.0063 -4.3880 15 6 6.3419 -3.3532 -4.1741 16 6 6.8211 -2.5289 -5.3758 17 6 8.2227 -3.1039 -5.1079 18 6 8.9861 -3.4754 -6.3808 19 8 9.6842 -0.9867 -6.2083 20 8 10.5538 -2.3157 -8.0862 21 6 7.5206 -4.2988 -4.4398 22 6 6.4460 -2.6093 -2.8441 23 6 5.3465 -1.5425 -2.7772 24 1 3.2782 -0.5098 1.6003 25 1 2.5786 -2.1481 1.9546 26 1 3.8196 -3.1745 0.1021 27 1 4.9639 -1.7872 0.3602 28 1 3.9820 -2.2533 -5.1595 29 1 2.9058 -3.4039 -4.3256 30 1 4.8065 -4.7545 -3.6141 31 1 4.9503 -4.4828 -5.3679 32 1 6.3914 -2.8493 -6.3248 33 1 6.7539 -1.4519 -5.2215 34 1 8.8159 -2.5044 -4.4175 35 1 9.6927 -4.2755 -6.1604 36 1 8.2818 -3.8120 -7.1417 37 1 10.1978 -0.2719 -6.6087 38 1 10.9960 -1.4917 -8.3322 39 1 8.0158 -4.6452 -3.5328 40 1 7.2842 -5.1084 -5.1302 41 1 6.3210 -3.3138 -2.0218 42 1 7.4227 -2.1309 -2.7698 43 1 5.3263 -1.1004 -1.7811 44 1 5.5441 -0.7670 -3.5172 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 REAL300009850819.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 22:33:49 Heat of formation + Delta-G solvation = -94.342526 kcal Electronic energy + Delta-G solvation = -27274.404193 eV Core-core repulsion = 23232.120333 eV Total energy + Delta-G solvation = -4042.283860 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 = 2.71 seconds Orbital eigenvalues (eV) -42.14121 -41.20250 -39.70751 -37.83440 -37.12038 -34.90457 -33.02723 -32.69227 -32.18775 -32.15236 -29.08750 -27.65713 -27.39881 -26.94560 -24.49174 -24.41444 -22.07816 -21.44617 -20.64221 -19.77702 -18.96839 -18.15090 -17.27881 -16.93651 -16.67980 -16.23734 -15.89884 -15.75808 -15.56072 -15.46834 -15.26921 -15.12744 -14.79561 -14.73257 -14.50598 -14.07475 -13.96022 -13.57066 -13.51079 -13.12651 -13.05290 -12.73018 -12.52549 -12.40501 -12.25390 -12.16554 -11.96634 -11.49070 -11.37728 -11.29803 -11.05848 -10.92321 -10.78817 -10.65817 -10.43163 -10.34108 -9.88644 -9.66530 -9.49128 -6.29656 -1.81302 1.51568 1.96898 2.84817 2.88976 3.14425 3.23114 3.42391 3.45993 3.55078 3.57675 3.64735 3.75294 3.84714 3.94732 4.03331 4.12783 4.24816 4.27894 4.40175 4.51358 4.52930 4.55362 4.64373 4.69285 4.69791 4.73249 4.79237 4.84821 4.86213 4.88827 4.96625 4.99303 5.08272 5.12713 5.15073 5.17581 5.36587 5.40215 5.44921 5.63793 6.29974 6.61321 6.80911 7.13068 7.94271 8.29233 Molecular weight = 297.18amu Principal moments of inertia in cm(-1) A = 0.025820 B = 0.003491 C = 0.003393 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1084.188579 B = 8018.869637 C = 8250.488886 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.752 6.752 2 C 0.477 3.523 3 O -0.728 6.728 4 C -0.168 4.168 5 H 0.074 0.926 6 C -0.115 4.115 7 C -0.080 4.080 8 C -0.115 4.115 9 H 0.104 0.896 10 C 0.522 3.478 11 O -0.588 6.588 12 N -0.602 5.602 13 C 0.099 3.901 14 C -0.102 4.102 15 C -0.080 4.080 16 C -0.134 4.134 17 C -0.168 4.168 18 C 0.399 3.601 19 O -0.743 6.743 20 O -0.808 6.808 21 C -0.063 4.063 22 C -0.106 4.106 23 C 0.097 3.903 24 H 0.074 0.926 25 H 0.085 0.915 26 H 0.099 0.901 27 H 0.115 0.885 28 H 0.071 0.929 29 H 0.064 0.936 30 H 0.070 0.930 31 H 0.110 0.890 32 H 0.111 0.889 33 H 0.056 0.944 34 H 0.129 0.871 35 H 0.185 0.815 36 H 0.177 0.823 37 H 0.324 0.676 38 H 0.321 0.679 39 H 0.116 0.884 40 H 0.137 0.863 41 H 0.086 0.914 42 H 0.095 0.905 43 H 0.087 0.913 44 H 0.067 0.933 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 22.727 -20.327 -9.940 32.070 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 -0.672 6.672 2 C 0.317 3.683 3 O -0.646 6.646 4 C -0.189 4.189 5 H 0.092 0.908 6 C -0.152 4.152 7 C -0.117 4.117 8 C -0.136 4.136 9 H 0.122 0.878 10 C 0.311 3.689 11 O -0.468 6.468 12 N -0.335 5.335 13 C -0.022 4.022 14 C -0.140 4.140 15 C -0.080 4.080 16 C -0.172 4.172 17 C -0.185 4.185 18 C 0.361 3.639 19 O -0.575 6.575 20 O -0.639 6.639 21 C -0.100 4.100 22 C -0.144 4.144 23 C -0.025 4.025 24 H 0.093 0.907 25 H 0.104 0.896 26 H 0.117 0.883 27 H 0.133 0.867 28 H 0.089 0.911 29 H 0.083 0.917 30 H 0.089 0.911 31 H 0.128 0.872 32 H 0.130 0.870 33 H 0.075 0.925 34 H 0.147 0.853 35 H 0.203 0.797 36 H 0.195 0.805 37 H 0.158 0.842 38 H 0.154 0.846 39 H 0.135 0.865 40 H 0.155 0.845 41 H 0.104 0.896 42 H 0.114 0.886 43 H 0.105 0.895 44 H 0.086 0.914 Dipole moment (debyes) X Y Z Total from point charges 21.192 -21.525 -9.549 31.680 hybrid contribution -0.008 2.420 -0.640 2.503 sum 21.184 -19.106 -10.189 30.292 Atomic orbital electron populations 1.90547 1.21195 1.91889 1.63538 1.19160 0.85834 0.88747 0.74585 1.90512 1.74128 1.36731 1.63268 1.23327 0.96698 0.98899 0.99938 0.90753 1.22689 0.95692 1.01284 0.95577 1.22741 0.99203 0.99287 0.90504 1.22562 0.98632 1.00407 0.92008 0.87846 1.20791 0.83200 0.79580 0.85335 1.90632 1.28356 1.50021 1.77784 1.48087 1.12499 1.52912 1.19961 1.21761 1.00696 0.94841 0.84947 1.21802 0.91668 0.96217 1.04324 1.21460 0.94640 0.96886 0.94981 1.23351 0.93584 1.00765 0.99468 1.24080 0.95769 1.02500 0.96183 1.33018 0.86946 0.50257 0.93666 1.93404 1.72312 1.37152 1.54656 1.93359 1.75971 1.30980 1.63592 1.23277 0.91617 0.93373 1.01706 1.21734 0.98103 0.97439 0.97150 1.21990 0.81690 0.96143 1.02680 0.90731 0.89628 0.88269 0.86700 0.91062 0.91742 0.91093 0.87172 0.87031 0.92533 0.85296 0.79713 0.80522 0.84240 0.84600 0.86519 0.84539 0.89573 0.88640 0.89492 0.91427 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.75 -60.31 18.00 19.05 0.34 -59.96 16 2 C 0.48 33.89 7.38 71.24 0.53 34.42 16 3 O -0.73 -54.06 17.17 19.05 0.33 -53.73 16 4 C -0.17 -8.95 3.52 -11.01 -0.04 -8.99 16 5 H 0.07 4.18 7.45 -2.39 -0.02 4.16 16 6 C -0.11 -4.57 7.61 31.18 0.24 -4.33 16 7 C -0.08 -2.35 7.18 31.18 0.22 -2.12 16 8 C -0.11 -4.75 2.21 -11.01 -0.02 -4.77 16 9 H 0.10 4.58 6.97 -2.39 -0.02 4.56 16 10 C 0.52 20.60 7.22 87.66 0.63 21.24 16 11 O -0.59 -28.86 15.30 -3.03 -0.05 -28.90 16 12 N -0.60 -16.19 2.94 -818.57 -2.41 -18.60 16 13 C 0.10 2.07 6.30 86.41 0.54 2.61 16 14 C -0.10 -0.88 5.25 30.62 0.16 -0.72 16 15 C -0.08 -0.38 0.75 -52.07 -0.04 -0.42 16 16 C -0.13 -0.81 6.42 31.02 0.20 -0.61 16 17 C -0.17 -0.19 2.96 -10.22 -0.03 -0.22 16 18 C 0.40 0.12 9.53 71.98 0.69 0.81 16 19 O -0.74 -21.49 16.53 -127.47 -2.11 -23.60 16 20 O -0.81 -25.29 17.78 -127.47 -2.27 -27.56 16 21 C -0.06 0.30 6.79 31.02 0.21 0.51 16 22 C -0.11 -1.00 5.19 30.63 0.16 -0.84 16 23 C 0.10 1.88 6.17 86.42 0.53 2.42 16 24 H 0.07 3.14 8.00 -2.39 -0.02 3.12 16 25 H 0.09 2.97 8.14 -2.38 -0.02 2.95 16 26 H 0.10 2.52 8.09 -2.39 -0.02 2.51 16 27 H 0.11 2.39 7.91 -2.39 -0.02 2.37 16 28 H 0.07 1.37 8.06 -2.39 -0.02 1.35 16 29 H 0.06 1.74 6.98 -2.38 -0.02 1.73 16 30 H 0.07 0.71 8.14 -2.39 -0.02 0.69 16 31 H 0.11 0.26 8.12 -2.39 -0.02 0.24 16 32 H 0.11 0.26 7.83 -2.39 -0.02 0.24 16 33 H 0.06 0.78 7.35 -2.39 -0.02 0.76 16 34 H 0.13 0.81 7.18 -2.39 -0.02 0.79 16 35 H 0.19 -1.69 8.14 -2.39 -0.02 -1.71 16 36 H 0.18 -1.33 7.84 -2.38 -0.02 -1.35 16 37 H 0.32 9.21 8.90 -74.06 -0.66 8.55 16 38 H 0.32 9.63 8.90 -74.06 -0.66 8.97 16 39 H 0.12 -0.78 8.09 -2.39 -0.02 -0.80 16 40 H 0.14 -1.55 8.05 -2.39 -0.02 -1.57 16 41 H 0.09 0.72 8.14 -2.39 -0.02 0.70 16 42 H 0.10 0.67 7.30 -2.38 -0.02 0.65 16 43 H 0.09 1.84 5.35 -2.39 -0.01 1.82 16 44 H 0.07 1.35 7.44 -2.39 -0.02 1.33 16 Total: -1.00 -127.42 350.62 -3.88 -131.30 By element: Atomic # 1 Polarization: 43.78 SS G_CDS: -1.70 Total: 42.08 kcal Atomic # 6 Polarization: 34.99 SS G_CDS: 3.98 Total: 38.97 kcal Atomic # 7 Polarization: -16.19 SS G_CDS: -2.41 Total: -18.60 kcal Atomic # 8 Polarization: -190.00 SS G_CDS: -3.75 Total: -193.75 kcal Total: -127.42 -3.88 -131.30 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. REAL300009850819.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 36.961 kcal (2) G-P(sol) polarization free energy of solvation -127.424 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -90.463 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.880 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -131.303 kcal (6) G-S(sol) free energy of system = (1) + (5) -94.343 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.71 seconds