Wall clock time and date at job start Wed Jan 15 2020 12:03:59 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 1.21280 * 1 3 3 C 1.50700 * 120.00092 * 2 1 4 4 C 1.53006 * 109.47140 * 0.02562 * 3 2 1 5 5 O 1.42658 * 109.50196 * 66.44633 * 4 3 2 6 Xx 1.42112 * 108.78324 * 119.98695 * 5 4 3 7 6 O 1.42001 * 126.48178 * 179.97438 * 6 5 4 8 7 C 1.57025 * 107.03934 * 0.02562 * 6 5 4 9 8 C 1.39090 * 132.97314 * 180.02562 * 8 6 5 10 9 C 1.38067 * 119.71547 * 179.97438 * 9 8 6 11 10 C 1.38391 * 120.05395 * 0.02562 * 10 9 8 12 11 C 1.38365 * 120.38314 * 359.96059 * 11 10 9 13 12 C 1.37978 * 120.07187 * 0.02562 * 12 11 10 14 13 N 1.34779 * 120.00081 * 180.02562 * 2 1 3 15 14 C 1.47023 * 125.64686 * 180.02562 * 14 2 1 16 15 C 1.54321 * 107.26909 * 181.02201 * 15 14 2 17 16 C 1.55154 * 102.94276 * 22.19619 * 16 15 14 18 17 H 1.08999 * 111.00585 * 82.56818 * 17 16 15 19 18 N 1.46501 * 111.00535 * 206.38282 * 17 16 15 20 19 C 1.34775 * 120.00519 * 273.54651 * 19 17 16 21 20 O 1.21599 * 119.99595 * 0.02562 * 20 19 17 22 21 C 1.47503 * 120.00272 * 179.97438 * 20 19 17 23 22 N 1.31174 * 122.58191 * 359.71255 * 22 20 19 24 23 S 1.56190 * 108.93595 * 179.88589 * 23 22 20 25 24 N 1.69341 * 97.40403 * 0.32756 * 24 23 22 26 25 C 1.30930 * 106.29394 * 359.80656 * 25 24 23 27 26 O 1.35786 * 123.73431 * 179.97438 * 26 25 24 28 27 C 1.47417 * 125.64735 * 359.71309 * 14 2 1 29 28 H 1.08992 * 109.47398 * 240.00778 * 3 2 1 30 29 H 1.08998 * 109.47170 * 119.99985 * 3 2 1 31 30 H 1.09002 * 109.49788 * 306.37619 * 4 3 2 32 31 H 0.96704 * 113.99643 * 0.02621 * 7 6 5 33 32 H 1.08005 * 120.14528 * 359.92829 * 9 8 6 34 33 H 1.07994 * 119.97554 * 179.97438 * 10 9 8 35 34 H 1.08002 * 119.80853 * 179.97438 * 11 10 9 36 35 H 1.08006 * 119.96727 * 179.74457 * 12 11 10 37 36 H 1.08995 * 109.88216 * 300.44172 * 15 14 2 38 37 H 1.08998 * 109.87798 * 61.60971 * 15 14 2 39 38 H 1.09000 * 110.72306 * 140.55948 * 16 15 14 40 39 H 1.08998 * 110.72533 * 263.65551 * 16 15 14 41 40 H 0.96999 * 119.99640 * 93.54625 * 19 17 16 42 41 H 1.09005 * 110.36514 * 274.74526 * 28 14 2 43 42 H 1.09004 * 110.37088 * 37.06911 * 28 14 2 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9721 2.4681 0.0006 5 8 0.2546 2.4806 1.2336 6 8 -0.0376 4.1269 3.1415 7 6 1.4525 4.5510 0.9660 8 6 2.0202 5.8154 1.0831 9 6 2.8456 6.2902 0.0834 10 6 3.1054 5.5102 -1.0298 11 6 2.5427 4.2519 -1.1495 12 6 1.7164 3.7668 -0.1566 13 7 1.8867 -1.1672 -0.0005 14 6 3.3498 -1.3119 -0.0001 15 6 3.6608 -2.8232 -0.0272 16 6 2.3607 -3.4350 -0.6126 17 1 2.3561 -3.3747 -1.7010 18 7 2.1838 -4.8188 -0.1654 19 6 2.7588 -5.8271 -0.8502 20 8 3.4248 -5.5882 -1.8392 21 6 2.5811 -7.2204 -0.3996 22 7 1.8792 -7.5350 0.6629 23 16 1.8996 -9.0864 0.8427 24 7 2.8679 -9.4488 -0.4984 25 6 3.1513 -8.3039 -1.0670 26 8 3.9162 -8.1849 -2.1826 27 6 1.2789 -2.5102 0.0049 28 1 2.5928 1.3629 -0.8900 29 1 2.5930 1.3628 0.8900 30 1 0.2721 2.3488 -0.8264 31 1 -0.6125 3.4702 3.5579 32 1 1.8155 6.4234 1.9519 33 1 3.2882 7.2715 0.1698 34 1 3.7514 5.8858 -1.8096 35 1 2.7467 3.6505 -2.0231 36 1 3.7701 -0.8309 -0.8833 37 1 3.7662 -0.8639 0.9022 38 1 4.5110 -3.0304 -0.6770 39 1 3.8467 -3.1969 0.9797 40 1 1.6528 -5.0093 0.6237 41 1 1.0499 -2.8189 1.0249 42 1 0.3769 -2.5210 -0.6072 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300031665037.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:03:59 Heat of formation + Delta-G solvation = 22.351101 kcal Electronic energy + Delta-G solvation = -32438.786743 eV Core-core repulsion = 27552.392248 eV Total energy + Delta-G solvation = -4886.394495 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 12.79 seconds Orbital eigenvalues (eV) -41.64509 -41.21251 -40.74625 -39.60397 -38.44361 -36.73659 -35.54285 -34.60085 -32.81328 -32.65231 -32.41301 -31.92443 -31.77603 -30.96137 -29.57604 -27.28982 -25.71188 -24.30825 -23.47786 -23.06441 -21.96249 -21.80269 -20.91165 -20.21675 -19.57676 -18.69679 -18.35977 -17.81757 -17.48571 -17.12144 -16.77608 -16.63595 -16.33939 -15.98014 -15.65390 -15.43171 -15.34438 -15.27163 -15.13286 -14.90887 -14.72975 -14.51414 -14.43340 -14.05080 -13.78140 -13.69495 -13.58406 -13.47421 -12.98877 -12.84546 -12.66430 -12.59299 -12.43852 -12.38513 -11.91286 -11.35927 -11.15878 -11.10540 -11.01480 -11.00517 -10.65856 -10.59027 -10.31561 -10.20615 -9.88528 -9.83229 -9.77143 -8.58283 -6.84350 -2.83961 -0.56011 -0.44541 -0.29480 0.74475 1.29345 1.53802 1.55379 1.62723 2.10728 2.27748 2.47136 2.81622 2.85817 3.24843 3.39187 3.50210 3.64902 3.75018 3.83992 3.84354 3.89645 3.91945 4.02547 4.07576 4.16991 4.20308 4.26985 4.32650 4.52553 4.56101 4.63114 4.67905 4.70544 4.74390 4.79072 4.93378 4.96749 5.03257 5.04700 5.10638 5.31411 5.40554 5.42990 6.16377 6.38385 6.47127 6.50867 7.06048 7.08624 7.18201 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.021073 B = 0.001624 C = 0.001545 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1328.415001 B =17232.488799 C =18112.773776 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.582 6.582 2 C 0.526 3.474 3 C -0.143 4.143 4 C 0.114 3.886 5 O -0.462 6.462 6 O -0.778 6.778 7 C 0.262 3.738 8 C -0.120 4.120 9 C -0.045 4.045 10 C -0.069 4.069 11 C -0.061 4.061 12 C -0.077 4.077 13 N -0.618 5.618 14 C 0.108 3.892 15 C -0.142 4.142 16 C 0.135 3.865 17 H 0.091 0.909 18 N -0.697 5.697 19 C 0.610 3.390 20 O -0.545 6.545 21 C -0.084 4.084 22 N -0.474 5.474 23 S 0.513 5.487 24 N -0.642 5.642 25 C 0.357 3.643 26 O -0.729 6.729 27 C 0.109 3.891 28 H 0.152 0.848 29 H 0.110 0.890 30 H 0.104 0.896 31 H 0.325 0.675 32 H 0.178 0.822 33 H 0.216 0.784 34 H 0.212 0.788 35 H 0.207 0.793 36 H 0.106 0.894 37 H 0.096 0.904 38 H 0.088 0.912 39 H 0.084 0.916 40 H 0.414 0.586 41 H 0.078 0.922 42 H 0.073 0.927 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.272 37.545 1.069 37.929 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 -0.462 6.462 2 C 0.317 3.683 3 C -0.182 4.182 4 C 0.050 3.950 5 O -0.409 6.409 6 O -0.607 6.607 7 C 0.254 3.746 8 C -0.137 4.137 9 C -0.062 4.062 10 C -0.086 4.086 11 C -0.078 4.078 12 C -0.077 4.077 13 N -0.353 5.353 14 C -0.014 4.014 15 C -0.181 4.181 16 C 0.030 3.970 17 H 0.109 0.891 18 N -0.351 5.351 19 C 0.391 3.609 20 O -0.421 6.421 21 C -0.273 4.273 22 N -0.323 5.323 23 S 0.553 5.447 24 N -0.515 5.515 25 C 0.141 3.859 26 O -0.641 6.641 27 C -0.015 4.015 28 H 0.169 0.831 29 H 0.128 0.872 30 H 0.120 0.880 31 H 0.158 0.842 32 H 0.195 0.805 33 H 0.232 0.768 34 H 0.228 0.772 35 H 0.224 0.776 36 H 0.124 0.876 37 H 0.114 0.886 38 H 0.107 0.893 39 H 0.102 0.898 40 H 0.252 0.748 41 H 0.096 0.904 42 H 0.091 0.909 Dipole moment (debyes) X Y Z Total from point charges 4.923 37.150 1.100 37.491 hybrid contribution -1.230 -0.846 0.639 1.624 sum 3.692 36.305 1.739 36.534 Atomic orbital electron populations 1.90738 1.16292 1.87583 1.51555 1.20860 0.87326 0.85265 0.74861 1.22311 0.98990 0.89328 1.07577 1.20433 0.93018 0.89149 0.92440 1.95151 1.58844 1.58306 1.28595 1.93379 1.70957 1.42834 1.53485 1.30141 0.83599 0.92324 0.68520 1.22305 0.96344 0.91178 1.03878 1.22058 0.93097 1.02570 0.88495 1.22337 0.96538 0.91203 0.98508 1.21734 0.92111 0.97621 0.96357 1.22369 0.99554 0.95099 0.90725 1.48464 1.08803 1.04607 1.73381 1.22270 0.78450 0.95909 1.04773 1.23066 0.97612 0.94597 1.02787 1.22095 0.95802 0.79345 0.99790 0.89134 1.45459 1.53545 1.04809 1.31271 1.16834 0.79043 0.82680 0.82293 1.90771 1.40560 1.83754 1.27000 1.22577 1.08375 0.98626 0.97737 1.71958 1.19473 1.21833 1.19066 1.81000 1.42380 0.93620 1.27697 1.77094 1.31371 1.26711 1.16319 1.21129 0.88089 0.86023 0.90651 1.93845 1.51679 1.91449 1.27139 1.22208 0.95831 0.82081 1.01423 0.83064 0.87223 0.87972 0.84195 0.80505 0.76758 0.77158 0.77585 0.87611 0.88554 0.89331 0.89760 0.74829 0.90365 0.90858 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 145. 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 -0.58 -21.52 15.71 9.25 0.15 -21.38 16 2 C 0.53 13.58 7.74 87.66 0.68 14.26 16 3 C -0.14 -2.18 4.58 29.85 0.14 -2.05 16 4 C 0.11 2.31 3.11 29.79 0.09 2.40 16 5 O -0.46 -16.67 14.02 -122.39 -1.72 -18.38 16 6 O -0.78 -32.85 18.54 -128.58 -2.38 -35.23 16 7 C 0.26 3.90 10.28 22.77 0.23 4.13 16 8 C -0.12 -0.43 10.09 22.43 0.23 -0.20 16 9 C -0.05 0.34 10.04 22.27 0.22 0.57 16 10 C -0.07 0.69 10.04 22.34 0.22 0.91 16 11 C -0.06 0.26 10.04 22.24 0.22 0.48 16 12 C -0.08 -0.67 5.56 -19.69 -0.11 -0.78 16 13 N -0.62 -13.83 3.32 -811.35 -2.70 -16.53 16 14 C 0.11 1.61 6.48 86.73 0.56 2.18 16 15 C -0.14 -3.11 6.64 31.78 0.21 -2.89 16 16 C 0.14 3.83 3.33 46.46 0.15 3.98 16 17 H 0.09 2.86 7.73 -2.39 -0.02 2.84 16 18 N -0.70 -24.45 5.23 -438.77 -2.29 -26.74 16 19 C 0.61 29.50 7.81 86.69 0.68 30.18 16 20 O -0.55 -30.66 15.47 13.46 0.21 -30.46 16 21 C -0.08 -4.47 6.69 41.98 0.28 -4.19 16 22 N -0.47 -20.97 10.83 -77.92 -0.84 -21.82 16 23 S 0.51 21.71 24.20 -56.49 -1.37 20.34 16 24 N -0.64 -36.96 12.18 -177.22 -2.16 -39.12 16 25 C 0.36 22.81 8.19 85.12 0.70 23.50 16 26 O -0.73 -55.14 17.64 -73.66 -1.30 -56.44 16 27 C 0.11 2.81 6.53 86.94 0.57 3.38 16 28 H 0.15 0.62 8.14 -2.39 -0.02 0.60 16 29 H 0.11 1.55 8.14 -2.39 -0.02 1.53 16 30 H 0.10 2.21 7.91 -2.39 -0.02 2.19 16 31 H 0.33 13.33 9.30 -74.05 -0.69 12.64 16 32 H 0.18 0.57 8.06 -2.91 -0.02 0.55 16 33 H 0.22 -3.37 8.06 -2.91 -0.02 -3.39 16 34 H 0.21 -3.84 8.06 -2.91 -0.02 -3.86 16 35 H 0.21 -2.24 8.06 -2.91 -0.02 -2.27 16 36 H 0.11 0.96 8.14 -2.39 -0.02 0.94 16 37 H 0.10 1.05 8.14 -2.39 -0.02 1.03 16 38 H 0.09 2.08 8.14 -2.39 -0.02 2.06 16 39 H 0.08 1.84 8.14 -2.39 -0.02 1.82 16 40 H 0.41 13.01 8.01 -92.71 -0.74 12.26 16 41 H 0.08 1.97 8.01 -2.38 -0.02 1.95 16 42 H 0.07 2.10 8.03 -2.38 -0.02 2.08 16 Total: -1.00 -125.87 384.35 -11.04 -136.92 By element: Atomic # 1 Polarization: 34.69 SS G_CDS: -1.72 Total: 32.97 kcal Atomic # 6 Polarization: 70.78 SS G_CDS: 5.08 Total: 75.86 kcal Atomic # 7 Polarization: -96.21 SS G_CDS: -7.99 Total: -104.21 kcal Atomic # 8 Polarization: -156.84 SS G_CDS: -5.05 Total: -161.88 kcal Atomic # 16 Polarization: 21.71 SS G_CDS: -1.37 Total: 20.34 kcal Total: -125.87 -11.04 -136.92 kcal The number of atoms in the molecule is 42 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. REAL300031665037.mol2 43 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 159.267 kcal (2) G-P(sol) polarization free energy of solvation -125.873 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 33.394 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.043 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -136.916 kcal (6) G-S(sol) free energy of system = (1) + (5) 22.351 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.79 seconds