Wall clock time and date at job start Wed Jan 15 2020 12:39:00 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 O 2 2 C 1.21280 * 1 3 3 C 1.50702 * 120.00056 * 2 1 4 4 C 1.53006 * 109.47156 * 359.97438 * 3 2 1 5 5 O 1.42659 * 109.50249 * 294.89793 * 4 3 2 6 Xx 1.42108 * 108.78558 * 240.01333 * 5 4 3 7 6 O 1.41998 * 126.48458 * 180.02562 * 6 5 4 8 7 C 1.57036 * 107.03791 * 359.97438 * 6 5 4 9 8 C 1.39087 * 132.97052 * 179.97438 * 8 6 5 10 9 C 1.38069 * 119.70585 * 180.02562 * 9 8 6 11 10 C 1.38388 * 120.06323 * 0.02662 * 10 9 8 12 11 C 1.38370 * 120.37545 * 359.97438 * 11 10 9 13 12 C 1.37970 * 120.07484 * 359.97438 * 12 11 10 14 13 N 1.34772 * 119.99990 * 179.97438 * 2 1 3 15 14 C 1.46498 * 120.00177 * 0.02562 * 14 2 1 16 15 H 1.08993 * 112.84768 * 313.96984 * 15 14 2 17 16 C 1.53778 * 113.61449 * 85.16878 * 15 14 2 18 17 C 1.53782 * 87.07927 * 89.11655 * 17 15 14 19 18 H 1.09011 * 113.61319 * 140.06679 * 18 17 15 20 19 N 1.46501 * 113.61580 * 270.87827 * 18 17 15 21 20 C 1.34770 * 120.00054 * 201.85874 * 20 18 17 22 21 O 1.21598 * 120.00445 * 0.02562 * 21 20 18 23 22 C 1.47515 * 120.00060 * 180.02562 * 21 20 18 24 23 N 1.31174 * 122.57658 * 359.97438 * 23 21 20 25 24 S 1.56191 * 108.93688 * 180.02562 * 24 23 21 26 25 N 1.69343 * 97.39936 * 0.02562 * 25 24 23 27 26 C 1.30925 * 106.29634 * 359.97438 * 26 25 24 28 27 O 1.35790 * 123.73370 * 179.97438 * 27 26 25 29 28 C 1.53776 * 87.08333 * 25.43344 * 18 17 15 30 29 H 1.09000 * 109.47387 * 119.99771 * 3 2 1 31 30 H 1.09000 * 109.47262 * 240.00226 * 3 2 1 32 31 H 1.09001 * 109.49642 * 54.92589 * 4 3 2 33 32 H 0.96697 * 113.99252 * 359.97283 * 7 6 5 34 33 H 1.08001 * 120.15059 * 0.05201 * 9 8 6 35 34 H 1.08010 * 119.96678 * 180.02562 * 10 9 8 36 35 H 1.07998 * 119.81545 * 180.02562 * 11 10 9 37 36 H 1.08008 * 119.96177 * 180.02562 * 12 11 10 38 37 H 0.97006 * 120.00287 * 180.02562 * 14 2 1 39 38 H 1.08994 * 113.61406 * 334.56944 * 17 15 14 40 39 H 1.08998 * 113.61540 * 203.66194 * 17 15 14 41 40 H 0.96999 * 119.99554 * 21.86635 * 20 18 17 42 41 H 1.09004 * 113.61376 * 89.11367 * 29 18 17 43 42 H 1.08998 * 113.61504 * 220.02045 * 29 18 17 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 0.2327 2.4619 -1.2207 6 8 -0.0937 4.0790 -3.1479 7 6 1.4350 4.5360 -1.0060 8 6 2.0003 5.7983 -1.1525 9 6 2.8434 6.2882 -0.1750 10 6 3.1240 5.5248 0.9447 11 6 2.5633 4.2686 1.0935 12 6 1.7186 3.7691 0.1237 13 7 1.8867 -1.1672 0.0005 14 6 1.1542 -2.4359 0.0005 15 1 0.3384 -2.4536 0.7231 16 6 0.7440 -2.9104 -1.4035 17 6 2.1003 -3.6321 -1.4701 18 1 2.0488 -4.6163 -1.9358 19 7 3.1804 -2.8029 -2.0106 20 6 4.2770 -3.3836 -2.5365 21 8 4.3698 -4.5958 -2.5628 22 6 5.3648 -2.5487 -3.0802 23 7 5.3175 -1.2378 -3.0782 24 16 6.6259 -0.6824 -3.7257 25 7 7.3549 -2.1742 -4.0584 26 6 6.5221 -3.0923 -3.6368 27 8 6.7587 -4.4260 -3.7319 28 6 2.0652 -3.6731 0.0667 29 1 2.5930 1.3629 0.8900 30 1 2.5930 1.3629 -0.8900 31 1 0.2866 2.3611 0.8400 32 1 -0.6757 3.4160 -3.5439 33 1 1.7804 6.3930 -2.0269 34 1 3.2843 7.2681 -0.2843 35 1 3.7837 5.9120 1.7070 36 1 2.7866 3.6786 1.9703 37 1 2.8567 -1.1672 0.0009 38 1 0.6444 -2.1006 -2.1263 39 1 -0.1108 -3.5866 -1.4035 40 1 3.1063 -1.8360 -1.9898 41 1 1.5714 -4.5579 0.4687 42 1 3.0321 -3.4790 0.5309 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300031904470.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 12:39:00 Heat of formation + Delta-G solvation = 94.110480 kcal Electronic energy + Delta-G solvation = -33579.514551 eV Core-core repulsion = 28696.231776 eV Total energy + Delta-G solvation = -4883.282775 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 = 28.87 seconds Orbital eigenvalues (eV) -40.68532 -40.10539 -39.40734 -38.44932 -37.16910 -35.60352 -33.67221 -33.07365 -32.13364 -31.81634 -31.64576 -30.81661 -30.27786 -29.81291 -26.16140 -25.80413 -24.95613 -23.76126 -22.75737 -21.59825 -20.80122 -20.12571 -19.56578 -19.01576 -17.93523 -17.53411 -16.90084 -16.65011 -16.28040 -16.13011 -15.52440 -15.43295 -15.29440 -15.02322 -14.77309 -14.49683 -14.23765 -14.05201 -13.83817 -13.54005 -13.49826 -13.33867 -13.17036 -13.04558 -12.83260 -12.45391 -12.31503 -11.91678 -11.88728 -11.66607 -11.56826 -10.93552 -10.66890 -10.65109 -10.38916 -10.14405 -9.99390 -9.83038 -9.75812 -9.57312 -9.25899 -9.24047 -9.05248 -8.76847 -8.68383 -8.65191 -7.86391 -6.42123 -5.64958 -1.86869 0.36872 0.41254 1.29851 2.41137 2.69220 2.79627 3.01839 3.08127 3.35019 3.55710 3.83675 3.95963 4.20616 4.30721 4.38612 4.38753 4.41801 4.55743 4.70485 4.82718 4.86612 5.00147 5.04755 5.11427 5.13904 5.29883 5.40508 5.45232 5.55587 5.61860 5.63442 5.69609 5.74114 5.79286 5.82517 5.84742 5.90684 5.99751 6.07835 6.41602 6.50506 6.56324 6.87620 7.46540 7.63133 7.83024 8.17724 8.26927 8.76295 8.99720 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.008138 B = 0.002997 C = 0.002432 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3439.676224 B = 9340.225037 C =11509.974396 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.523 6.523 2 C 0.522 3.478 3 C -0.161 4.161 4 C 0.138 3.862 5 O -0.408 6.408 6 O -0.625 6.625 7 C 0.242 3.758 8 C -0.125 4.125 9 C -0.085 4.085 10 C -0.109 4.109 11 C -0.097 4.097 12 C -0.081 4.081 13 N -0.720 5.720 14 C 0.124 3.876 15 H 0.093 0.907 16 C -0.156 4.156 17 C 0.123 3.877 18 H 0.104 0.896 19 N -0.711 5.711 20 C 0.603 3.397 21 O -0.497 6.497 22 C -0.034 4.034 23 N -0.504 5.504 24 S 0.448 5.552 25 N -0.585 5.585 26 C 0.378 3.622 27 O -0.614 6.614 28 C -0.155 4.155 29 H 0.095 0.905 30 H 0.103 0.897 31 H 0.088 0.912 32 H 0.341 0.659 33 H 0.161 0.839 34 H 0.157 0.843 35 H 0.148 0.852 36 H 0.156 0.844 37 H 0.401 0.599 38 H 0.078 0.922 39 H 0.103 0.897 40 H 0.403 0.597 41 H 0.105 0.895 42 H 0.078 0.922 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.452 17.732 14.459 23.772 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 -0.398 6.398 2 C 0.308 3.692 3 C -0.201 4.201 4 C 0.074 3.926 5 O -0.345 6.345 6 O -0.454 6.454 7 C 0.225 3.775 8 C -0.143 4.143 9 C -0.103 4.103 10 C -0.127 4.127 11 C -0.115 4.115 12 C -0.082 4.082 13 N -0.374 5.374 14 C 0.019 3.981 15 H 0.111 0.889 16 C -0.195 4.195 17 C 0.017 3.983 18 H 0.122 0.878 19 N -0.366 5.366 20 C 0.385 3.615 21 O -0.368 6.368 22 C -0.223 4.223 23 N -0.350 5.350 24 S 0.483 5.517 25 N -0.463 5.463 26 C 0.161 3.839 27 O -0.522 6.522 28 C -0.195 4.195 29 H 0.113 0.887 30 H 0.121 0.879 31 H 0.105 0.895 32 H 0.176 0.824 33 H 0.178 0.822 34 H 0.174 0.826 35 H 0.165 0.835 36 H 0.173 0.827 37 H 0.236 0.764 38 H 0.097 0.903 39 H 0.121 0.879 40 H 0.239 0.761 41 H 0.124 0.876 42 H 0.096 0.904 Dipole moment (debyes) X Y Z Total from point charges -6.345 18.506 14.156 24.148 hybrid contribution -0.796 -1.453 -0.331 1.689 sum -7.141 17.053 13.824 23.085 Atomic orbital electron populations 1.90727 1.13770 1.87430 1.47907 1.20428 0.88258 0.84964 0.75544 1.22330 0.99769 0.93107 1.04911 1.19878 0.91805 0.86429 0.94538 1.95054 1.62765 1.47278 1.29440 1.93489 1.70300 1.38469 1.43143 1.31009 0.82582 0.90002 0.73911 1.21634 0.96890 0.93683 1.02083 1.21184 0.96634 1.00801 0.91662 1.21437 0.99363 0.93641 0.98276 1.21110 0.95474 0.96430 0.98497 1.23203 0.98060 0.96166 0.90811 1.45897 1.10124 1.05067 1.76309 1.21844 0.95322 0.83030 0.97919 0.88898 1.23729 0.96980 1.00949 0.97847 1.21828 0.86676 0.96179 0.93609 0.87754 1.45657 1.18199 1.10160 1.62592 1.17020 0.80427 0.86770 0.77287 1.90827 1.78223 1.12985 1.54812 1.23041 1.01028 0.88301 1.09976 1.72169 1.27950 1.14767 1.20129 1.81584 1.02132 1.21499 1.46439 1.77535 1.29377 0.98831 1.40560 1.20873 0.84936 0.93124 0.84995 1.93957 1.84326 1.04582 1.69312 1.23761 1.00460 0.97576 0.97660 0.88663 0.87899 0.89491 0.82371 0.82169 0.82575 0.83470 0.82662 0.76364 0.90321 0.87865 0.76087 0.87626 0.90360 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 318. 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 -0.52 -9.37 15.36 -8.76 -0.13 -9.51 16 2 C 0.52 7.31 7.71 -10.99 -0.08 7.23 16 3 C -0.16 -1.84 5.40 -27.88 -0.15 -1.99 16 4 C 0.14 1.81 3.12 -27.97 -0.09 1.73 16 5 O -0.41 -7.64 13.93 -63.49 -0.88 -8.53 16 6 O -0.63 -12.18 18.54 -56.57 -1.05 -13.23 16 7 C 0.24 2.83 10.28 -38.81 -0.40 2.43 16 8 C -0.13 -0.95 10.09 -39.33 -0.40 -1.35 16 9 C -0.08 -0.37 10.04 -39.59 -0.40 -0.76 16 10 C -0.11 -0.42 10.04 -39.48 -0.40 -0.82 16 11 C -0.10 -0.54 10.04 -39.63 -0.40 -0.94 16 12 C -0.08 -0.79 5.57 -104.36 -0.58 -1.37 16 13 N -0.72 -8.72 4.34 -53.02 -0.23 -8.95 16 14 C 0.12 1.48 4.00 -67.12 -0.27 1.21 16 15 H 0.09 1.10 8.04 -51.93 -0.42 0.68 16 16 C -0.16 -1.99 7.62 -25.92 -0.20 -2.18 16 17 C 0.12 1.78 4.28 -67.12 -0.29 1.49 16 18 H 0.10 1.63 7.54 -51.92 -0.39 1.24 16 19 N -0.71 -12.33 4.96 -54.06 -0.27 -12.60 16 20 C 0.60 13.76 7.81 -12.48 -0.10 13.66 16 21 O -0.50 -13.12 15.36 -13.01 -0.20 -13.32 16 22 C -0.03 -0.83 6.69 -83.92 -0.56 -1.39 16 23 N -0.50 -10.53 10.83 24.02 0.26 -10.27 16 24 S 0.45 8.94 24.20 -107.50 -2.60 6.34 16 25 N -0.58 -15.39 12.18 28.49 0.35 -15.04 16 26 C 0.38 10.91 8.19 -17.49 -0.14 10.77 16 27 O -0.61 -20.79 17.64 -37.37 -0.66 -21.45 16 28 C -0.16 -1.79 7.57 -25.92 -0.20 -1.99 16 29 H 0.10 0.72 8.14 -51.93 -0.42 0.29 16 30 H 0.10 1.22 8.14 -51.93 -0.42 0.80 16 31 H 0.09 1.15 7.95 -51.93 -0.41 0.73 16 32 H 0.34 5.96 9.30 45.56 0.42 6.38 16 33 H 0.16 1.07 8.06 -52.49 -0.42 0.64 16 34 H 0.16 0.18 8.06 -52.48 -0.42 -0.24 16 35 H 0.15 0.14 8.06 -52.49 -0.42 -0.28 16 36 H 0.16 0.46 8.06 -52.48 -0.42 0.04 16 37 H 0.40 4.43 7.83 -40.82 -0.32 4.11 16 38 H 0.08 1.17 8.14 -51.93 -0.42 0.75 16 39 H 0.10 1.10 8.14 -51.93 -0.42 0.68 16 40 H 0.40 6.57 6.68 -40.82 -0.27 6.30 16 41 H 0.11 1.00 8.14 -51.93 -0.42 0.57 16 42 H 0.08 0.95 8.13 -51.93 -0.42 0.53 16 LS Contribution 384.17 15.07 5.79 5.79 Total: -1.00 -41.92 384.17 -9.89 -51.81 By element: Atomic # 1 Polarization: 28.84 SS G_CDS: -5.62 Total: 23.23 kcal Atomic # 6 Polarization: 30.37 SS G_CDS: -4.64 Total: 25.73 kcal Atomic # 7 Polarization: -46.98 SS G_CDS: 0.11 Total: -46.87 kcal Atomic # 8 Polarization: -63.10 SS G_CDS: -2.93 Total: -66.02 kcal Atomic # 16 Polarization: 8.94 SS G_CDS: -2.60 Total: 6.34 kcal Total LS contribution 5.79 Total: 5.79 kcal Total: -41.92 -9.89 -51.81 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. REAL300031904470.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 145.922 kcal (2) G-P(sol) polarization free energy of solvation -41.920 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 104.001 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.891 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.811 kcal (6) G-S(sol) free energy of system = (1) + (5) 94.110 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 28.87 seconds