Wall clock time and date at job start Wed Jan 15 2020 14:02:29 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV 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 14:02:29 Heat of formation + Delta-G solvation = 62.217205 kcal Electronic energy + Delta-G solvation = -31734.716647 eV Core-core repulsion = 26978.277017 eV Total energy + Delta-G solvation = -4756.439631 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 = 9.06 seconds Orbital eigenvalues (eV) -40.98898 -40.05980 -39.18306 -38.19614 -36.37091 -35.20395 -34.27862 -33.16047 -32.08597 -31.98846 -31.91257 -31.22913 -30.31707 -28.88852 -26.48184 -25.65837 -23.80116 -23.09350 -22.47902 -21.73210 -20.62287 -20.35779 -19.29931 -18.43406 -17.97262 -16.97706 -16.70890 -16.44597 -16.10674 -15.64712 -15.55223 -15.24925 -15.04709 -14.92499 -14.61280 -14.36715 -14.31589 -13.88339 -13.65648 -13.59208 -13.45993 -13.27704 -13.06302 -12.90337 -12.79379 -12.11951 -12.08075 -11.75324 -11.50175 -11.24073 -10.82449 -10.73296 -10.69213 -10.55527 -10.49962 -10.12793 -10.00229 -9.66194 -9.55648 -9.32085 -9.24258 -8.95388 -8.89159 -8.80081 -7.91548 -6.50891 -5.90929 -2.13343 -0.14085 0.27141 1.21568 2.10245 2.33841 2.53560 2.95268 2.96431 3.24654 3.37012 3.68254 3.77279 4.02927 4.13070 4.15615 4.24408 4.33347 4.59101 4.84152 4.98111 4.99802 5.19909 5.21552 5.25482 5.28059 5.29526 5.33686 5.38571 5.47570 5.49069 5.62846 5.66971 5.75866 5.82589 5.94978 6.04520 6.22480 6.33819 6.34780 6.58176 6.64261 6.95121 7.33642 7.64860 7.66568 8.10210 8.62457 8.94619 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 -0.147 4.147 2 C -0.129 4.129 3 C 0.134 3.866 4 C 0.113 3.887 5 N -0.716 5.716 6 C 0.566 3.434 7 O -0.524 6.524 8 C -0.101 4.101 9 C -0.068 4.068 10 C -0.103 4.103 11 C -0.054 4.054 12 C 0.246 3.754 13 C -0.069 4.069 14 O -0.595 6.595 15 O -0.468 6.468 16 C 0.090 3.910 17 N -0.728 5.728 18 C 0.603 3.397 19 O -0.490 6.490 20 C -0.040 4.040 21 N -0.504 5.504 22 S 0.441 5.559 23 N -0.586 5.586 24 C 0.378 3.622 25 O -0.619 6.619 26 H 0.046 0.954 27 H 0.062 0.938 28 H 0.062 0.938 29 H 0.072 0.928 30 H 0.066 0.934 31 H 0.098 0.902 32 H 0.089 0.911 33 H 0.080 0.920 34 H 0.406 0.594 35 H 0.153 0.847 36 H 0.169 0.831 37 H 0.176 0.824 38 H 0.346 0.654 39 H 0.070 0.930 40 H 0.071 0.929 41 H 0.405 0.595 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.899 -1.612 -2.602 10.361 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 -0.204 4.204 2 C -0.168 4.168 3 C 0.028 3.972 4 C -0.010 4.010 5 N -0.369 5.369 6 C 0.352 3.648 7 O -0.401 6.401 8 C -0.104 4.104 9 C -0.087 4.087 10 C -0.121 4.121 11 C -0.055 4.055 12 C 0.229 3.771 13 C -0.088 4.088 14 O -0.425 6.425 15 O -0.406 6.406 16 C 0.008 3.992 17 N -0.384 5.384 18 C 0.385 3.615 19 O -0.361 6.361 20 C -0.230 4.230 21 N -0.350 5.350 22 S 0.478 5.522 23 N -0.464 5.464 24 C 0.160 3.840 25 O -0.527 6.527 26 H 0.065 0.935 27 H 0.081 0.919 28 H 0.081 0.919 29 H 0.091 0.909 30 H 0.085 0.915 31 H 0.116 0.884 32 H 0.107 0.893 33 H 0.099 0.901 34 H 0.243 0.757 35 H 0.171 0.829 36 H 0.186 0.814 37 H 0.193 0.807 38 H 0.181 0.819 39 H 0.088 0.912 40 H 0.089 0.911 41 H 0.240 0.760 Dipole moment (debyes) X Y Z Total from point charges 9.756 -2.196 -2.116 10.221 hybrid contribution 0.705 0.323 -0.937 1.216 sum 10.461 -1.872 -3.053 11.057 Atomic orbital electron populations 1.21806 0.94039 1.00706 1.03869 1.21882 0.97790 0.94762 1.02361 1.21279 0.92106 0.95026 0.88757 1.21804 0.92970 0.82473 1.03770 1.45832 1.06760 1.10807 1.73492 1.17735 0.82586 0.87242 0.77276 1.90842 1.55708 1.45099 1.48461 1.19701 0.89548 0.94768 1.06412 1.21675 1.01018 0.91374 0.94605 1.21051 0.92358 0.98192 1.00450 1.23704 0.91712 0.93859 0.96260 1.30547 0.50182 0.91436 1.04896 1.21494 0.94291 0.96243 0.96744 1.93523 1.24100 1.26434 1.98412 1.94983 1.14566 1.35524 1.95527 1.20624 0.87699 0.90127 1.00751 1.45981 1.17258 1.58954 1.16246 1.16956 0.81128 0.77732 0.85676 1.90853 1.50299 1.56864 1.38106 1.23013 0.95785 1.09643 0.94566 1.72160 1.36102 1.19717 1.07025 1.81654 1.04217 1.42574 1.23793 1.77557 1.16829 1.39613 1.12377 1.20894 0.89668 0.84917 0.88493 1.93964 1.44247 1.71689 1.42767 0.93524 0.91925 0.91902 0.90950 0.91540 0.88382 0.89295 0.90135 0.75731 0.82904 0.81397 0.80708 0.81891 0.91244 0.91138 0.75987 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 113. 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 -0.15 -2.02 8.51 37.16 0.32 -1.71 16 2 C -0.13 -1.33 5.61 -26.73 -0.15 -1.48 16 3 C 0.13 1.41 2.41 -67.93 -0.16 1.25 16 4 C 0.11 0.98 5.23 -4.04 -0.02 0.96 16 5 N -0.72 -6.24 5.34 -61.25 -0.33 -6.57 16 6 C 0.57 5.82 7.77 -12.32 -0.10 5.72 16 7 O -0.52 -7.05 16.35 5.33 0.09 -6.96 16 8 C -0.10 -0.90 5.87 -104.97 -0.62 -1.52 16 9 C -0.07 -0.47 9.54 -39.09 -0.37 -0.84 16 10 C -0.10 -0.68 10.02 -39.68 -0.40 -1.07 16 11 C -0.05 -0.51 6.31 -104.21 -0.66 -1.17 16 12 C 0.25 2.92 10.26 -38.85 -0.40 2.52 16 13 C -0.07 -0.72 9.64 -38.92 -0.38 -1.09 16 14 O -0.60 -10.53 18.54 -56.57 -1.05 -11.58 16 15 O -0.47 -7.84 15.05 -56.57 -0.85 -8.69 16 16 C 0.09 1.00 7.74 35.94 0.28 1.28 16 17 N -0.73 -9.65 4.47 -54.86 -0.25 -9.90 16 18 C 0.60 11.51 6.37 -12.48 -0.08 11.43 16 19 O -0.49 -10.97 12.85 -13.00 -0.17 -11.13 16 20 C -0.04 -0.87 6.69 -83.92 -0.56 -1.43 16 21 N -0.50 -9.41 10.83 24.03 0.26 -9.15 16 22 S 0.44 8.14 24.20 -107.50 -2.60 5.53 16 23 N -0.59 -14.54 12.18 28.50 0.35 -14.19 16 24 C 0.38 10.13 8.19 -17.49 -0.14 9.99 16 25 O -0.62 -19.72 17.64 -37.38 -0.66 -20.38 16 26 H 0.05 0.56 8.14 -51.93 -0.42 0.14 16 27 H 0.06 1.08 5.64 -51.93 -0.29 0.79 16 28 H 0.06 0.93 7.84 -51.93 -0.41 0.52 16 29 H 0.07 0.60 8.14 -51.93 -0.42 0.17 16 30 H 0.07 0.65 8.14 -51.93 -0.42 0.23 16 31 H 0.10 1.15 7.58 -51.93 -0.39 0.75 16 32 H 0.09 0.71 8.14 -51.93 -0.42 0.29 16 33 H 0.08 0.70 8.14 -51.93 -0.42 0.28 16 34 H 0.41 3.20 6.17 -40.82 -0.25 2.94 16 35 H 0.15 0.78 6.39 -52.49 -0.34 0.44 16 36 H 0.17 0.64 8.06 -52.49 -0.42 0.22 16 37 H 0.18 1.88 7.65 -52.49 -0.40 1.48 16 38 H 0.35 5.02 9.30 45.56 0.42 5.44 16 39 H 0.07 0.65 8.14 -51.93 -0.42 0.23 16 40 H 0.07 0.68 8.14 -51.93 -0.42 0.25 16 41 H 0.40 4.93 8.09 -40.82 -0.33 4.60 16 LS Contribution 371.34 15.07 5.60 5.60 Total: -1.00 -37.37 371.34 -8.42 -45.79 By element: Atomic # 1 Polarization: 24.16 SS G_CDS: -5.37 Total: 18.79 kcal Atomic # 6 Polarization: 26.27 SS G_CDS: -3.44 Total: 22.83 kcal Atomic # 7 Polarization: -39.84 SS G_CDS: 0.04 Total: -39.80 kcal Atomic # 8 Polarization: -56.10 SS G_CDS: -2.64 Total: -58.74 kcal Atomic # 16 Polarization: 8.14 SS G_CDS: -2.60 Total: 5.53 kcal Total LS contribution 5.60 Total: 5.60 kcal Total: -37.37 -8.42 -45.79 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 108.009 kcal (2) G-P(sol) polarization free energy of solvation -37.370 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 70.639 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.422 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.791 kcal (6) G-S(sol) free energy of system = (1) + (5) 62.217 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.06 seconds