Wall clock time and date at job start Wed Jan 15 2020 14:02:23 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 1.53007 * 1 3 3 C 1.52998 * 109.47273 * 2 1 4 4 C 1.52996 * 109.47025 * 184.99840 * 3 2 1 5 5 N 1.46498 * 109.47315 * 185.00150 * 4 3 2 6 6 C 1.34774 * 120.00125 * 179.97438 * 5 4 3 7 7 O 1.21545 * 120.00212 * 0.02562 * 6 5 4 8 8 C 1.47861 * 119.99655 * 179.97438 * 6 5 4 9 9 C 1.39717 * 120.13050 * 0.02562 * 8 6 5 10 10 C 1.38065 * 120.23159 * 180.02562 * 9 8 6 11 11 C 1.38142 * 120.26924 * 0.02562 * 10 9 8 12 12 C 1.39600 * 119.89460 * 359.97438 * 11 10 9 13 13 C 1.38844 * 120.25682 * 0.02562 * 12 11 10 14 Xx 1.57052 * 106.89799 * 180.02562 * 12 11 10 15 14 O 1.41999 * 126.47630 * 179.97438 * 14 12 11 16 15 O 1.42092 * 107.04783 * 0.22544 * 14 12 11 17 16 C 1.42642 * 108.82065 * 359.63274 * 16 14 12 18 17 N 1.46504 * 109.47129 * 64.99688 * 3 2 1 19 18 C 1.34779 * 119.99801 * 274.99942 * 18 3 2 20 19 O 1.21589 * 120.00240 * 0.02562 * 19 18 3 21 20 C 1.47507 * 119.99431 * 180.02562 * 19 18 3 22 21 N 1.31174 * 122.58551 * 359.70580 * 21 19 18 23 22 S 1.56193 * 108.93894 * 179.89194 * 22 21 19 24 23 N 1.69354 * 97.39879 * 0.32712 * 23 22 21 25 24 C 1.30925 * 106.29290 * 359.81041 * 24 23 22 26 25 O 1.35794 * 123.72947 * 179.97438 * 25 24 23 27 26 H 1.08994 * 109.47547 * 179.97438 * 1 2 3 28 27 H 1.09000 * 109.47198 * 300.00307 * 1 2 3 29 28 H 1.09000 * 109.46373 * 60.00112 * 1 2 3 30 29 H 1.09000 * 109.47198 * 239.99693 * 2 1 3 31 30 H 1.09000 * 109.46373 * 119.99887 * 2 1 3 32 31 H 1.08996 * 109.46953 * 304.99766 * 3 2 1 33 32 H 1.08999 * 109.47189 * 64.99835 * 4 3 2 34 33 H 1.09006 * 109.47218 * 304.99870 * 4 3 2 35 34 H 0.97003 * 119.99545 * 359.97438 * 5 4 3 36 35 H 1.07998 * 119.88133 * 359.97438 * 9 8 6 37 36 H 1.07994 * 119.86478 * 179.97438 * 10 9 8 38 37 H 1.07999 * 120.19491 * 179.97438 * 13 12 11 39 38 H 0.96700 * 114.00257 * 180.02562 * 15 14 12 40 39 H 1.09004 * 109.68383 * 240.27537 * 17 16 14 41 40 H 1.08991 * 109.27559 * 120.23481 * 17 16 14 42 41 H 0.97001 * 120.00118 * 95.00230 * 18 3 2 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 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 3.5649 1.4442 -0.1257 5 7 4.0632 2.8166 -0.0059 6 6 5.3859 3.0627 -0.0857 7 8 6.1653 2.1460 -0.2575 8 6 5.8887 4.4480 0.0347 9 6 4.9951 5.5038 0.2317 10 6 5.4622 6.7981 0.3438 11 6 6.8162 7.0593 0.2616 12 6 7.7164 6.0106 0.0648 13 6 7.2562 4.7056 -0.0491 14 8 10.3771 5.9485 -0.1622 15 8 8.9960 8.0449 0.2013 16 6 7.6074 8.3377 0.3450 17 7 1.6525 2.0975 1.2518 18 6 0.4352 2.6644 1.3668 19 8 -0.3415 2.6319 0.4319 20 6 0.0452 3.3244 2.6271 21 7 0.8402 3.3842 3.6687 22 16 0.1126 4.1512 4.8184 23 7 -1.3372 4.4521 3.9965 24 6 -1.1995 3.9276 2.8048 25 8 -2.1624 3.9664 1.8481 26 1 -0.3634 -1.0276 -0.0005 27 1 -0.3633 0.5139 0.8899 28 1 -0.3632 0.5138 -0.8900 29 1 1.8934 -0.5139 -0.8899 30 1 1.8933 -0.5138 0.8900 31 1 1.6055 1.9815 -0.8418 32 1 3.8500 1.0376 -1.0960 33 1 3.9955 0.8310 0.6660 34 1 3.4411 3.5482 0.1309 35 1 3.9351 5.3068 0.2957 36 1 4.7662 7.6098 0.4956 37 1 7.9535 3.8952 -0.2017 38 1 11.1579 6.5190 -0.1601 39 1 7.2907 9.0141 -0.4490 40 1 7.4373 8.8084 1.3132 41 1 2.2719 2.1232 1.9978 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300032323350.mol2 42 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 14:02:23 Heat of formation + Delta-G solvation = 8.822767 kcal Electronic energy + Delta-G solvation = -31737.032004 eV Core-core repulsion = 26978.277017 eV Total energy + Delta-G solvation = -4758.754987 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 364.107 amu Computer time = 5.83 seconds Orbital eigenvalues (eV) -41.94489 -41.36653 -40.25344 -39.56788 -37.51263 -36.71612 -35.30542 -34.75060 -33.22388 -33.06704 -32.30152 -32.04492 -31.71419 -29.91355 -27.67497 -27.02766 -24.82860 -23.98087 -23.44539 -22.96672 -21.70177 -21.31491 -20.78112 -19.51240 -19.30849 -18.18103 -17.76006 -17.48110 -17.22869 -16.76816 -16.55136 -16.42430 -16.01795 -15.71799 -15.68685 -15.44302 -15.23119 -15.02980 -14.85294 -14.51987 -14.46029 -14.33891 -14.08663 -14.00277 -13.79398 -13.35342 -13.19500 -13.06203 -12.54852 -12.49138 -12.25904 -12.15828 -11.76309 -11.60146 -11.39757 -11.21444 -10.95164 -10.86490 -10.81579 -10.48127 -10.31731 -10.07203 -10.03602 -9.77757 -9.42575 -8.48994 -6.70446 -2.99576 -1.04941 -0.64281 -0.32454 0.85575 1.22738 1.39298 1.65367 1.69782 2.08549 2.20177 2.57823 2.60794 2.69614 3.15091 3.19598 3.31274 3.49295 3.68430 3.95182 4.00310 4.12687 4.13066 4.14067 4.21851 4.26547 4.30588 4.40545 4.40829 4.53454 4.55881 4.65720 4.74129 4.86037 4.89747 4.93314 4.94671 5.05682 5.12865 5.21243 5.49937 5.56188 6.17326 6.28989 6.64464 6.83715 7.18663 7.19695 7.35427 Molecular weight = 364.11amu Principal moments of inertia in cm(-1) A = 0.009884 B = 0.002780 C = 0.002330 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2832.213916 B =10071.297849 C =12013.506579 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.144 4.144 2 C -0.124 4.124 3 C 0.138 3.862 4 C 0.120 3.880 5 N -0.701 5.701 6 C 0.563 3.437 7 O -0.560 6.560 8 C -0.075 4.075 9 C -0.056 4.056 10 C -0.018 4.018 11 C -0.080 4.080 12 C 0.273 3.727 13 C -0.083 4.083 14 O -1.003 7.003 15 O -0.406 6.406 16 C 0.078 3.922 17 N -0.703 5.703 18 C 0.610 3.390 19 O -0.534 6.534 20 C -0.078 4.078 21 N -0.469 5.469 22 S 0.499 5.501 23 N -0.647 5.647 24 C 0.355 3.645 25 O -0.730 6.730 26 H 0.058 0.942 27 H 0.022 0.978 28 H 0.045 0.955 29 H 0.103 0.897 30 H 0.077 0.923 31 H 0.092 0.908 32 H 0.104 0.896 33 H 0.088 0.912 34 H 0.415 0.585 35 H 0.193 0.807 36 H 0.245 0.755 37 H 0.154 0.846 38 H 0.279 0.721 39 H 0.243 0.757 40 H 0.245 0.755 41 H 0.413 0.587 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.643 4.924 -2.031 9.316 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 -0.202 4.202 2 C -0.163 4.163 3 C 0.033 3.967 4 C -0.003 4.003 5 N -0.354 5.354 6 C 0.349 3.651 7 O -0.439 6.439 8 C -0.078 4.078 9 C -0.074 4.074 10 C -0.034 4.034 11 C -0.082 4.082 12 C 0.261 3.739 13 C -0.101 4.101 14 O -0.819 6.819 15 O -0.348 6.348 16 C -0.004 4.004 17 N -0.358 5.358 18 C 0.391 3.609 19 O -0.409 6.409 20 C -0.267 4.267 21 N -0.318 5.318 22 S 0.539 5.461 23 N -0.520 5.520 24 C 0.139 3.861 25 O -0.643 6.643 26 H 0.077 0.923 27 H 0.041 0.959 28 H 0.064 0.936 29 H 0.121 0.879 30 H 0.096 0.904 31 H 0.110 0.890 32 H 0.122 0.878 33 H 0.106 0.894 34 H 0.253 0.747 35 H 0.210 0.790 36 H 0.261 0.739 37 H 0.171 0.829 38 H 0.107 0.893 39 H 0.256 0.744 40 H 0.258 0.742 41 H 0.250 0.750 Dipole moment (debyes) X Y Z Total from point charges 7.486 4.141 -1.462 8.679 hybrid contribution 1.156 -0.137 -1.109 1.607 sum 8.642 4.004 -2.570 9.865 Atomic orbital electron populations 1.21737 0.96805 1.00562 1.01077 1.21878 0.95033 0.94977 1.04421 1.21391 0.93318 0.94846 0.87101 1.21783 0.90983 0.82570 1.04965 1.45743 1.06119 1.11267 1.72257 1.17894 0.82739 0.87424 0.77045 1.90877 1.56671 1.46353 1.49982 1.19781 0.87824 0.95510 1.04689 1.22317 1.02276 0.91018 0.91743 1.21621 0.88547 0.99258 0.93995 1.23024 0.90400 0.96131 0.98625 1.29289 0.41514 0.93668 1.09445 1.21511 0.95168 0.96195 0.97275 1.93463 1.34417 1.54623 1.99365 1.95389 1.20783 1.90135 1.28475 1.23148 0.84558 0.92175 1.00521 1.45740 1.15242 1.57452 1.17404 1.16728 0.82139 0.77664 0.84337 1.90826 1.51921 1.58837 1.39275 1.22642 0.94856 1.12624 0.96593 1.72008 1.35037 1.18576 1.06201 1.81139 1.00898 1.42195 1.21852 1.77129 1.21597 1.40469 1.12835 1.21216 0.90770 0.85813 0.88304 1.93866 1.47283 1.77599 1.45523 0.92286 0.95894 0.93590 0.87884 0.90427 0.89044 0.87818 0.89380 0.74686 0.78960 0.73940 0.82858 0.89331 0.74446 0.74175 0.74997 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 39. 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 -4.00 8.51 71.98 0.61 -3.39 16 2 C -0.12 -2.28 5.61 30.60 0.17 -2.11 16 3 C 0.14 2.51 2.41 44.99 0.11 2.62 16 4 C 0.12 1.57 5.23 86.38 0.45 2.03 16 5 N -0.70 -8.37 5.34 -465.97 -2.49 -10.86 16 6 C 0.56 9.06 7.77 86.79 0.67 9.73 16 7 O -0.56 -14.05 16.35 -3.86 -0.06 -14.12 16 8 C -0.07 -0.85 5.87 -20.09 -0.12 -0.97 16 9 C -0.06 -0.09 9.54 22.59 0.22 0.13 16 10 C -0.02 0.07 10.02 22.21 0.22 0.29 16 11 C -0.08 -0.35 6.31 -19.60 -0.12 -0.47 16 12 C 0.27 5.39 10.26 22.74 0.23 5.63 16 13 C -0.08 -1.57 9.64 22.70 0.22 -1.35 16 14 O -1.00 -56.10 18.54 -128.57 -2.38 -58.48 16 15 O -0.41 -10.54 15.05 -128.57 -1.93 -12.47 16 16 C 0.08 0.21 7.74 71.20 0.55 0.77 16 17 N -0.70 -16.99 4.47 -445.73 -1.99 -18.98 16 18 C 0.61 23.31 6.37 86.69 0.55 23.86 16 19 O -0.53 -24.92 12.85 13.49 0.17 -24.75 16 20 C -0.08 -3.42 6.69 41.98 0.28 -3.14 16 21 N -0.47 -16.70 10.83 -77.90 -0.84 -17.54 16 22 S 0.50 17.77 24.20 -56.49 -1.37 16.40 16 23 N -0.65 -33.28 12.18 -177.21 -2.16 -35.44 16 24 C 0.36 20.12 8.19 85.12 0.70 20.82 16 25 O -0.73 -50.60 17.64 -73.75 -1.30 -51.90 16 26 H 0.06 1.42 8.14 -2.39 -0.02 1.40 16 27 H 0.02 0.81 5.64 -2.39 -0.01 0.80 16 28 H 0.04 1.40 7.84 -2.39 -0.02 1.38 16 29 H 0.10 1.32 8.14 -2.39 -0.02 1.30 16 30 H 0.08 1.29 8.14 -2.39 -0.02 1.28 16 31 H 0.09 1.90 7.58 -2.39 -0.02 1.88 16 32 H 0.10 1.21 8.14 -2.39 -0.02 1.19 16 33 H 0.09 1.14 8.14 -2.38 -0.02 1.12 16 34 H 0.41 3.60 6.17 -92.71 -0.57 3.03 16 35 H 0.19 -0.56 6.39 -2.91 -0.02 -0.58 16 36 H 0.24 -3.57 8.06 -2.91 -0.02 -3.59 16 37 H 0.15 3.94 7.65 -2.91 -0.02 3.92 16 38 H 0.28 15.10 9.30 -74.06 -0.69 14.41 16 39 H 0.24 -1.79 8.14 -2.39 -0.02 -1.81 16 40 H 0.25 -1.75 8.14 -2.39 -0.02 -1.77 16 41 H 0.41 8.57 8.09 -92.71 -0.75 7.82 16 Total: -1.00 -130.05 371.34 -11.87 -141.92 By element: Atomic # 1 Polarization: 34.03 SS G_CDS: -2.26 Total: 31.77 kcal Atomic # 6 Polarization: 49.70 SS G_CDS: 4.75 Total: 54.45 kcal Atomic # 7 Polarization: -75.34 SS G_CDS: -7.48 Total: -82.82 kcal Atomic # 8 Polarization: -156.21 SS G_CDS: -5.51 Total: -161.72 kcal Atomic # 16 Polarization: 17.77 SS G_CDS: -1.37 Total: 16.40 kcal Total: -130.05 -11.87 -141.92 kcal The number of atoms in the molecule is 41 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. REAL300032323350.mol2 42 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 150.745 kcal (2) G-P(sol) polarization free energy of solvation -130.055 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 20.691 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.868 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -141.923 kcal (6) G-S(sol) free energy of system = (1) + (5) 8.823 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.83 seconds