Wall clock time and date at job start Mon Jan 13 2020 22:05:18 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 1.53002 * 109.46949 * 2 1 4 4 C 1.50703 * 109.47069 * 240.00295 * 2 1 3 5 5 O 1.21924 * 119.99611 * 240.00070 * 4 2 1 6 6 O 1.21921 * 120.00077 * 59.99409 * 4 2 1 7 7 C 1.50698 * 109.47394 * 119.99873 * 2 1 3 8 8 C 1.38356 * 119.85736 * 179.97438 * 7 2 1 9 9 C 1.37956 * 120.15021 * 180.02562 * 8 7 2 10 10 C 1.39573 * 119.84874 * 359.97438 * 9 8 7 11 11 C 1.47843 * 120.14456 * 179.97438 * 10 9 8 12 12 O 1.21557 * 119.99691 * 321.55287 * 11 10 9 13 13 N 1.34775 * 120.00561 * 141.55691 * 11 10 9 14 14 C 1.47610 * 118.64362 * 186.65931 * 13 11 10 15 15 C 1.53951 * 112.14040 * 222.13205 * 14 13 11 16 16 C 1.50881 * 110.09620 * 40.56409 * 15 14 13 17 17 C 1.52567 * 109.36200 * 268.11298 * 16 15 14 18 Xx 1.57000 * 108.51050 * 206.26059 * 17 16 15 19 18 O 1.42005 * 119.99507 * 150.00144 * 18 17 16 20 19 O 1.41997 * 120.00581 * 330.00749 * 18 17 16 21 20 C 1.47102 * 114.32203 * 85.01599 * 17 16 15 22 21 C 1.44575 * 118.64035 * 6.64100 * 13 11 10 23 22 C 1.39579 * 119.71503 * 0.24816 * 10 9 8 24 23 C 1.37963 * 119.84827 * 359.51667 * 23 10 9 25 24 H 1.09008 * 109.46762 * 300.00078 * 1 2 3 26 25 H 1.08993 * 109.47473 * 59.99693 * 1 2 3 27 26 H 1.09000 * 109.47190 * 180.02562 * 1 2 3 28 27 H 1.09006 * 109.47021 * 179.97438 * 3 2 1 29 28 H 1.09001 * 109.47529 * 299.99819 * 3 2 1 30 29 H 1.09000 * 109.47110 * 60.00311 * 3 2 1 31 30 H 1.08010 * 119.92583 * 0.02728 * 8 7 2 32 31 H 1.07997 * 120.07727 * 179.97438 * 9 8 7 33 32 H 1.08999 * 108.94317 * 101.44618 * 14 13 11 34 33 H 1.08994 * 108.87637 * 342.77049 * 14 13 11 35 34 H 1.09001 * 109.36431 * 280.37735 * 15 14 13 36 35 H 1.08999 * 109.26247 * 160.69752 * 15 14 13 37 36 H 1.09002 * 109.48442 * 148.14769 * 16 15 14 38 37 H 1.08994 * 109.50768 * 28.09729 * 16 15 14 39 38 H 1.08992 * 108.51623 * 323.91899 * 17 16 15 40 39 H 0.96700 * 114.00137 * 0.02562 * 19 18 17 41 40 H 0.96701 * 114.00260 * 179.97438 * 20 18 17 42 41 H 1.09004 * 109.32952 * 57.45150 * 21 17 16 43 42 H 1.08998 * 109.32561 * 176.93249 * 21 17 16 44 43 H 1.09003 * 109.44853 * 209.30904 * 22 13 11 45 44 H 1.08999 * 109.45253 * 329.23425 * 22 13 11 46 45 H 1.07993 * 120.07621 * 179.73129 * 23 10 9 47 46 H 1.08003 * 119.92534 * 180.23339 * 24 23 10 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 1.4425 0.0000 4 6 2.0323 -0.7104 -1.2305 5 8 2.7332 -1.7017 -1.1186 6 8 1.7377 -0.2938 -2.3378 7 6 2.0324 -0.7104 1.2304 8 6 3.3933 -0.8355 1.4461 9 6 3.8598 -1.4851 2.5702 10 6 2.9555 -2.0162 3.4912 11 6 3.4483 -2.7141 4.6978 12 8 4.4275 -3.4309 4.6279 13 7 2.8119 -2.5556 5.8752 14 6 3.4122 -3.1438 7.0887 15 6 2.3594 -3.8135 7.9906 16 6 1.3564 -4.5626 7.1484 17 6 0.1796 -3.6459 6.8282 18 8 -2.3818 -4.0285 6.8847 19 8 -0.9485 -5.8430 6.0465 20 6 0.3851 -2.7841 5.6539 21 6 1.5698 -1.8161 5.8975 22 6 1.5839 -1.8906 3.2653 23 6 1.1306 -1.2343 2.1396 24 1 -0.3633 0.5139 0.8901 25 1 -0.3634 0.5138 -0.8899 26 1 -0.3633 -1.0277 0.0005 27 1 3.1300 1.4425 0.0005 28 1 1.6766 1.9564 -0.8900 29 1 1.6766 1.9563 0.8900 30 1 4.0920 -0.4237 0.7328 31 1 4.9224 -1.5824 2.7372 32 1 3.9126 -2.3569 7.6530 33 1 4.1495 -3.8895 6.7916 34 1 1.8438 -3.0497 8.5728 35 1 2.8556 -4.5097 8.6667 36 1 0.9996 -5.4342 7.6973 37 1 1.8289 -4.8855 6.2208 38 1 -0.0088 -3.0097 7.6929 39 1 -2.3778 -3.1297 7.2414 40 1 -1.7855 -6.3126 5.9284 41 1 0.5994 -3.4048 4.7839 42 1 -0.5203 -2.2064 5.4676 43 1 1.4514 -1.3347 6.8683 44 1 1.5853 -1.0569 5.1157 45 1 0.8790 -2.3031 3.9719 46 1 0.0695 -1.1332 1.9655 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300009850735.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 22:05:18 Heat of formation + Delta-G solvation = -84.605869 kcal Electronic energy + Delta-G solvation = -30660.979683 eV Core-core repulsion = 26362.665755 eV Total energy + Delta-G solvation = -4298.313928 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 321.181 amu Computer time = 1.91 seconds Orbital eigenvalues (eV) -42.25526 -40.84345 -39.22110 -38.86974 -35.98313 -35.17139 -34.90183 -34.30857 -32.70871 -32.51314 -31.97341 -30.94710 -28.38225 -28.20899 -26.52738 -25.34038 -23.81365 -23.63437 -22.35359 -21.68212 -20.32658 -19.43561 -18.74230 -17.91110 -17.29062 -17.03357 -16.55699 -16.27395 -16.14365 -15.81033 -15.62463 -15.50296 -15.26320 -15.13330 -14.96887 -14.87298 -14.64507 -14.42890 -14.03983 -13.91802 -13.65814 -13.44848 -13.31832 -13.23162 -13.13990 -12.87699 -12.82459 -12.57907 -12.24803 -12.20549 -12.02360 -11.80477 -11.55121 -11.10034 -11.08627 -10.81212 -10.38707 -10.22654 -10.11508 -9.92176 -9.74570 -9.73356 -9.24674 -6.51923 -1.91961 -0.07039 0.41728 1.55796 1.70067 2.71639 2.72213 2.92259 3.07734 3.12918 3.29412 3.37247 3.64880 3.74627 3.77935 3.83046 3.95124 3.99892 4.10451 4.12360 4.23352 4.31721 4.33979 4.41563 4.46759 4.50962 4.55268 4.68981 4.75170 4.75921 4.80858 4.85336 4.88901 4.91991 4.94483 5.00603 5.04710 5.08171 5.13751 5.24613 5.32076 5.39085 5.45017 5.79001 5.91587 6.00792 6.44930 6.89733 7.01764 8.05238 8.37856 Molecular weight = 321.18amu Principal moments of inertia in cm(-1) A = 0.015124 B = 0.003981 C = 0.003489 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1850.896503 B = 7032.582717 C = 8022.221360 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.119 4.119 2 C -0.106 4.106 3 C -0.111 4.111 4 C 0.481 3.519 5 O -0.728 6.728 6 O -0.738 6.738 7 C -0.022 4.022 8 C -0.110 4.110 9 C -0.073 4.073 10 C -0.159 4.159 11 C 0.568 3.432 12 O -0.565 6.565 13 N -0.603 5.603 14 C 0.094 3.906 15 C -0.104 4.104 16 C -0.166 4.166 17 C 0.364 3.636 18 O -0.788 6.788 19 O -0.718 6.718 20 C -0.239 4.239 21 C 0.126 3.874 22 C -0.111 4.111 23 C -0.135 4.135 24 H 0.101 0.899 25 H 0.046 0.954 26 H 0.041 0.959 27 H 0.038 0.962 28 H 0.048 0.952 29 H 0.092 0.908 30 H 0.095 0.905 31 H 0.126 0.874 32 H 0.113 0.887 33 H 0.074 0.926 34 H 0.132 0.868 35 H 0.132 0.868 36 H 0.118 0.882 37 H 0.070 0.930 38 H 0.205 0.795 39 H 0.311 0.689 40 H 0.328 0.672 41 H 0.093 0.907 42 H 0.159 0.841 43 H 0.167 0.833 44 H 0.136 0.864 45 H 0.184 0.816 46 H 0.151 0.849 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.386 6.279 31.406 32.030 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 -0.176 4.176 2 C -0.108 4.108 3 C -0.168 4.168 4 C 0.320 3.680 5 O -0.646 6.646 6 O -0.657 6.657 7 C -0.022 4.022 8 C -0.128 4.128 9 C -0.092 4.092 10 C -0.162 4.162 11 C 0.358 3.642 12 O -0.444 6.444 13 N -0.335 5.335 14 C -0.026 4.026 15 C -0.141 4.141 16 C -0.203 4.203 17 C 0.342 3.658 18 O -0.616 6.616 19 O -0.550 6.550 20 C -0.276 4.276 21 C 0.003 3.997 22 C -0.128 4.128 23 C -0.152 4.152 24 H 0.119 0.881 25 H 0.065 0.935 26 H 0.060 0.940 27 H 0.057 0.943 28 H 0.067 0.933 29 H 0.111 0.889 30 H 0.113 0.887 31 H 0.144 0.856 32 H 0.131 0.869 33 H 0.093 0.907 34 H 0.150 0.850 35 H 0.150 0.850 36 H 0.136 0.864 37 H 0.089 0.911 38 H 0.222 0.778 39 H 0.142 0.858 40 H 0.161 0.839 41 H 0.111 0.889 42 H 0.177 0.823 43 H 0.184 0.816 44 H 0.154 0.846 45 H 0.200 0.800 46 H 0.169 0.831 Dipole moment (debyes) X Y Z Total from point charges 1.761 5.379 30.898 31.412 hybrid contribution -0.776 -0.741 -1.612 1.936 sum 0.985 4.638 29.287 29.668 Atomic orbital electron populations 1.21665 0.91797 1.01257 1.02841 1.20658 0.98584 0.97561 0.93970 1.21545 0.99880 0.92883 1.02506 1.19035 0.78698 0.82581 0.87706 1.90606 1.48638 1.34467 1.90882 1.90568 1.69017 1.74392 1.31709 1.19987 0.93822 0.95006 0.93395 1.20792 0.95638 1.00182 0.96218 1.21073 0.99744 0.95793 0.92603 1.19759 0.94706 1.04698 0.97066 1.18490 0.82349 0.79609 0.83768 1.90776 1.28792 1.39116 1.85740 1.47811 1.23823 1.54466 1.07375 1.22354 0.96398 0.99851 0.83965 1.21834 0.93859 1.01919 0.96477 1.22274 0.91900 1.01897 1.04254 1.31318 0.56092 0.77485 1.00886 1.94184 1.47712 1.30845 1.88846 1.93345 1.26658 1.43023 1.91964 1.23274 1.04908 1.00155 0.99246 1.22316 0.76567 0.90277 1.10537 1.22602 0.94527 0.97068 0.98578 1.21390 1.00656 0.99143 0.94050 0.88062 0.93475 0.93958 0.94312 0.93257 0.88931 0.88715 0.85601 0.86888 0.90740 0.84960 0.84993 0.86392 0.91105 0.77815 0.85769 0.83914 0.88870 0.82299 0.81558 0.84615 0.79987 0.83107 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 -0.12 -4.58 7.04 71.98 0.51 -4.07 16 2 C -0.11 -4.91 0.77 -53.67 -0.04 -4.95 16 3 C -0.11 -4.39 8.20 71.98 0.59 -3.80 16 4 C 0.48 31.33 6.58 71.24 0.47 31.80 16 5 O -0.73 -52.48 15.99 19.04 0.30 -52.18 16 6 O -0.74 -53.32 17.67 19.05 0.34 -52.99 16 7 C -0.02 -0.89 4.39 -19.81 -0.09 -0.97 16 8 C -0.11 -4.58 7.90 22.23 0.18 -4.40 16 9 C -0.07 -2.55 9.63 22.53 0.22 -2.33 16 10 C -0.16 -4.42 5.24 -20.09 -0.11 -4.52 16 11 C 0.57 13.22 7.31 86.79 0.63 13.86 16 12 O -0.57 -18.15 16.17 -3.89 -0.06 -18.21 16 13 N -0.60 -5.83 2.24 -821.47 -1.84 -7.67 16 14 C 0.09 0.38 6.14 86.49 0.53 0.91 16 15 C -0.10 0.29 5.71 30.23 0.17 0.46 16 16 C -0.17 -1.23 4.61 29.76 0.14 -1.09 16 17 C 0.36 2.48 4.65 28.62 0.13 2.62 16 18 O -0.79 -26.54 17.84 -127.47 -2.27 -28.82 16 19 O -0.72 -26.84 16.84 -127.47 -2.15 -28.99 16 20 C -0.24 -1.46 4.08 29.41 0.12 -1.34 16 21 C 0.13 0.19 4.94 87.39 0.43 0.62 16 22 C -0.11 -2.67 7.29 22.53 0.16 -2.51 16 23 C -0.13 -4.16 8.96 22.23 0.20 -3.96 16 24 H 0.10 2.77 7.50 -2.38 -0.02 2.75 16 25 H 0.05 1.94 8.09 -2.39 -0.02 1.92 16 26 H 0.04 1.67 7.51 -2.39 -0.02 1.65 16 27 H 0.04 1.56 7.38 -2.38 -0.02 1.54 16 28 H 0.05 2.05 8.09 -2.39 -0.02 2.03 16 29 H 0.09 2.72 8.14 -2.39 -0.02 2.70 16 30 H 0.09 4.39 7.50 -2.91 -0.02 4.37 16 31 H 0.13 4.17 8.05 -2.91 -0.02 4.15 16 32 H 0.11 -0.14 8.14 -2.39 -0.02 -0.16 16 33 H 0.07 0.85 6.90 -2.39 -0.02 0.83 16 34 H 0.13 -1.58 7.32 -2.39 -0.02 -1.60 16 35 H 0.13 -0.65 8.14 -2.39 -0.02 -0.67 16 36 H 0.12 1.26 7.91 -2.39 -0.02 1.24 16 37 H 0.07 1.08 7.48 -2.39 -0.02 1.06 16 38 H 0.21 -1.39 7.35 -2.39 -0.02 -1.41 16 39 H 0.31 6.73 9.01 -74.06 -0.67 6.06 16 40 H 0.33 12.45 9.20 -74.06 -0.68 11.77 16 41 H 0.09 1.39 6.31 -2.39 -0.02 1.38 16 42 H 0.16 0.37 8.14 -2.39 -0.02 0.35 16 43 H 0.17 -1.76 8.06 -2.39 -0.02 -1.78 16 44 H 0.14 0.53 5.15 -2.39 -0.01 0.52 16 45 H 0.18 2.87 2.21 -2.93 -0.01 2.86 16 46 H 0.15 3.94 5.87 -2.91 -0.02 3.93 16 Total: -1.00 -123.89 359.62 -3.15 -127.04 By element: Atomic # 1 Polarization: 47.22 SS G_CDS: -1.72 Total: 45.49 kcal Atomic # 6 Polarization: 12.07 SS G_CDS: 4.25 Total: 16.32 kcal Atomic # 7 Polarization: -5.83 SS G_CDS: -1.84 Total: -7.67 kcal Atomic # 8 Polarization: -177.34 SS G_CDS: -3.84 Total: -181.19 kcal Total: -123.89 -3.15 -127.04 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. REAL300009850735.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 42.435 kcal (2) G-P(sol) polarization free energy of solvation -123.886 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -81.452 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.154 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -127.041 kcal (6) G-S(sol) free energy of system = (1) + (5) -84.606 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.91 seconds