Wall clock time and date at job start Mon Jan 13 2020 18:44:41 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 1.21279 * 1 3 3 C 1.50700 * 119.99770 * 2 1 4 4 C 1.52999 * 109.47482 * 359.97438 * 3 2 1 5 5 C 1.50700 * 109.47482 * 180.02562 * 4 3 2 6 6 C 1.38061 * 120.14539 * 265.02650 * 5 4 3 7 7 C 1.38396 * 120.05564 * 179.97438 * 6 5 4 8 8 C 1.38375 * 120.38222 * 359.50837 * 7 6 5 9 9 C 1.37981 * 120.06713 * 0.78102 * 8 7 6 10 10 C 1.39092 * 120.13884 * 85.00222 * 5 4 3 11 Xx 1.57021 * 132.97726 * 0.04544 * 10 5 4 12 11 O 1.42005 * 126.47472 * 359.97438 * 11 10 5 13 12 O 1.42101 * 107.04356 * 179.71755 * 11 10 5 14 13 C 1.42663 * 108.78587 * 0.26114 * 13 11 10 15 14 N 1.34774 * 120.00075 * 179.97438 * 2 1 3 16 15 C 1.46926 * 120.63118 * 179.72023 * 15 2 1 17 16 C 1.52758 * 109.01238 * 233.58792 * 16 15 2 18 17 C 1.53049 * 109.38284 * 305.58771 * 17 16 15 19 18 C 1.53042 * 109.53353 * 61.23774 * 18 17 16 20 19 C 1.50700 * 109.49593 * 178.68126 * 19 18 17 21 20 N 1.32102 * 126.53079 * 59.52534 * 20 19 18 22 21 N 1.28948 * 107.64055 * 179.87394 * 21 20 19 23 22 N 1.28784 * 108.89095 * 0.39320 * 22 21 20 24 23 N 1.28943 * 108.89310 * 359.75570 * 23 22 21 25 24 C 1.46927 * 120.63238 * 0.02562 * 15 2 1 26 25 H 1.09001 * 109.46760 * 239.99371 * 3 2 1 27 26 H 1.09000 * 109.46915 * 120.00082 * 3 2 1 28 27 H 1.08997 * 109.46430 * 59.99922 * 4 3 2 29 28 H 1.09001 * 109.46953 * 300.00487 * 4 3 2 30 29 H 1.08006 * 119.97298 * 359.97438 * 6 5 4 31 30 H 1.08002 * 119.80676 * 180.02562 * 7 6 5 32 31 H 1.07994 * 119.96426 * 179.87987 * 8 7 6 33 32 H 0.96705 * 113.99700 * 179.71052 * 12 11 10 34 33 H 1.09000 * 109.49711 * 119.98664 * 14 13 11 35 34 H 1.09000 * 109.50192 * 240.05776 * 14 13 11 36 35 H 1.09003 * 109.58681 * 353.42692 * 16 15 2 37 36 H 1.09005 * 109.58441 * 113.84527 * 16 15 2 38 37 H 1.08994 * 109.56755 * 185.55562 * 17 16 15 39 38 H 1.08998 * 109.35791 * 65.49575 * 17 16 15 40 39 H 1.08996 * 109.45985 * 301.22282 * 18 17 16 41 40 H 1.08999 * 109.45819 * 181.25582 * 18 17 16 42 41 H 1.09004 * 109.49599 * 58.59015 * 19 18 17 43 42 H 1.08990 * 109.58947 * 246.15494 * 25 15 2 44 43 H 1.09005 * 109.58325 * 6.58044 * 25 15 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 1.9662 1.3051 0.0000 4 6 0.9720 2.4681 -0.0006 5 6 1.7255 3.7732 -0.0013 6 6 1.9824 4.4260 1.1878 7 6 2.6750 5.6242 1.1851 8 6 3.1230 6.1709 -0.0045 9 6 2.8668 5.5304 -1.1995 10 6 2.1654 4.3250 -1.1999 11 8 1.4166 2.6850 -3.1703 12 8 2.6941 4.8536 -3.4876 13 6 3.1991 5.8731 -2.6269 14 7 1.8867 -1.1672 0.0005 15 6 3.3558 -1.1833 -0.0056 16 6 3.8391 -2.0494 -1.1675 17 6 3.1953 -3.4345 -1.0706 18 6 1.6739 -3.2995 -1.1666 19 6 1.0427 -4.6665 -1.1036 20 7 1.1496 -5.5373 -0.1159 21 7 0.4649 -6.5810 -0.4393 22 7 -0.0590 -6.3926 -1.6006 23 7 0.2818 -5.2248 -2.0279 24 6 1.1661 -2.4476 0.0005 25 1 2.5930 1.3628 -0.8900 26 1 2.5929 1.3629 0.8900 27 1 0.3451 2.4104 0.8891 28 1 0.3457 2.4101 -0.8908 29 1 1.6427 4.0013 2.1209 30 1 2.8741 6.1313 2.1177 31 1 3.6611 7.1073 0.0011 32 1 1.4480 2.5806 -4.1312 33 1 4.2807 5.9436 -2.7420 34 1 2.7425 6.8280 -2.8870 35 1 3.7319 -0.1676 -0.1277 36 1 3.7206 -1.5998 0.9334 37 1 4.9236 -2.1484 -1.1225 38 1 3.5547 -1.5812 -2.1098 39 1 3.4598 -3.8920 -0.1173 40 1 3.5565 -4.0607 -1.8864 41 1 1.4100 -2.8196 -2.1090 42 1 1.3483 -2.9694 0.9399 43 1 0.0979 -2.2657 -0.1176 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019749569.mol2 44 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 18:44:41 Heat of formation + Delta-G solvation = 148.741138 kcal Electronic energy + Delta-G solvation = -29670.424133 eV Core-core repulsion = 25373.211210 eV Total energy + Delta-G solvation = -4297.212923 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.163 amu Computer time = 1.30 seconds Orbital eigenvalues (eV) -41.04610 -40.59496 -39.90212 -37.33140 -35.70359 -34.32073 -33.15936 -32.36945 -31.52688 -31.21541 -30.47913 -30.38934 -28.27821 -26.08781 -25.90946 -24.44452 -23.13999 -22.25383 -21.39381 -21.01088 -20.43216 -19.07981 -18.60800 -17.36452 -16.69843 -16.61943 -15.79982 -15.57312 -15.23445 -15.17790 -14.80283 -14.39793 -14.36943 -14.15638 -13.96984 -13.84650 -13.80210 -13.51100 -13.44529 -13.08752 -12.93509 -12.52156 -12.44990 -12.32247 -11.85157 -11.74989 -11.38362 -11.10003 -10.82714 -10.66698 -10.61684 -10.34157 -10.13644 -9.97150 -9.85673 -9.62853 -9.34063 -9.05046 -8.82327 -8.48244 -8.27479 -8.25338 -7.56005 -5.81491 -2.21603 0.11385 0.18385 2.55017 2.73037 3.08644 3.56217 3.66405 3.91882 4.10608 4.19932 4.37197 4.41612 4.61945 4.64791 4.73492 4.79127 4.87245 4.92841 5.08676 5.15653 5.17005 5.18019 5.26699 5.26787 5.34233 5.40834 5.45602 5.55887 5.61843 5.67720 5.70068 5.82137 5.85909 5.96828 6.04928 6.14846 6.22494 6.29988 6.33557 6.59941 6.71757 6.81063 7.08794 7.51615 7.62596 8.07994 8.15633 8.29649 8.67829 11.43656 Molecular weight = 329.16amu Principal moments of inertia in cm(-1) A = 0.020422 B = 0.002720 C = 0.002631 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1370.726457 B =10290.896809 C =10641.652635 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.541 6.541 2 C 0.516 3.484 3 C -0.133 4.133 4 C -0.070 4.070 5 C -0.076 4.076 6 C -0.086 4.086 7 C -0.097 4.097 8 C -0.106 4.106 9 C -0.078 4.078 10 C 0.257 3.743 11 O -0.528 6.528 12 O -0.467 6.467 13 C 0.092 3.908 14 N -0.608 5.608 15 C 0.107 3.893 16 C -0.135 4.135 17 C -0.106 4.106 18 C 0.020 3.980 19 C 0.061 3.939 20 N -0.385 5.385 21 N -0.199 5.199 22 N -0.198 5.198 23 N -0.388 5.388 24 C 0.126 3.874 25 H 0.100 0.900 26 H 0.095 0.905 27 H 0.095 0.905 28 H 0.101 0.899 29 H 0.163 0.837 30 H 0.152 0.848 31 H 0.160 0.840 32 H 0.357 0.643 33 H 0.068 0.932 34 H 0.067 0.933 35 H 0.080 0.920 36 H 0.071 0.929 37 H 0.075 0.925 38 H 0.066 0.934 39 H 0.071 0.929 40 H 0.063 0.937 41 H 0.076 0.924 42 H 0.076 0.924 43 H 0.089 0.911 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.109 31.115 7.977 34.328 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 -0.419 6.419 2 C 0.304 3.696 3 C -0.173 4.173 4 C -0.108 4.108 5 C -0.077 4.077 6 C -0.103 4.103 7 C -0.115 4.115 8 C -0.123 4.123 9 C -0.078 4.078 10 C 0.241 3.759 11 O -0.362 6.362 12 O -0.407 6.407 13 C 0.010 3.990 14 N -0.341 5.341 15 C -0.016 4.016 16 C -0.173 4.173 17 C -0.144 4.144 18 C -0.003 4.003 19 C -0.221 4.221 20 N -0.250 5.250 21 N -0.190 5.190 22 N -0.190 5.190 23 N -0.252 5.252 24 C 0.004 3.996 25 H 0.118 0.882 26 H 0.113 0.887 27 H 0.113 0.887 28 H 0.120 0.880 29 H 0.181 0.819 30 H 0.169 0.831 31 H 0.177 0.823 32 H 0.194 0.806 33 H 0.085 0.915 34 H 0.084 0.916 35 H 0.099 0.901 36 H 0.090 0.910 37 H 0.093 0.907 38 H 0.085 0.915 39 H 0.089 0.911 40 H 0.081 0.919 41 H 0.094 0.906 42 H 0.094 0.906 43 H 0.107 0.893 Dipole moment (debyes) X Y Z Total from point charges 10.900 30.018 8.517 33.052 hybrid contribution 0.437 0.424 -1.217 1.361 sum 11.337 30.441 7.299 33.294 Atomic orbital electron populations 1.90712 1.13891 1.87233 1.50031 1.20384 0.87953 0.85082 0.76221 1.21661 0.99020 0.91937 1.04714 1.20482 0.96816 0.86890 1.06561 1.20675 0.99639 1.00030 0.87340 1.21251 0.99311 0.94944 0.94819 1.21499 0.95838 0.95134 0.99025 1.21075 1.01013 1.01061 0.89192 1.23356 0.96229 0.89871 0.98385 1.30704 1.00826 0.85493 0.58846 1.93487 1.79200 1.37416 1.26063 1.94975 1.78048 1.38210 1.29461 1.20558 0.98790 0.94903 0.84717 1.48180 1.06922 1.06267 1.72690 1.21692 0.79670 1.00722 0.99517 1.21877 1.00295 0.96605 0.98525 1.21494 0.94489 0.95494 1.02964 1.19202 0.93623 0.89230 0.98258 1.24916 1.05448 0.98820 0.92951 1.74557 1.22274 1.00279 1.27909 1.77927 1.11562 1.19493 1.10066 1.77945 1.23039 1.10556 1.07460 1.74640 1.16774 1.04565 1.29220 1.21657 0.97516 0.81458 0.99014 0.88217 0.88706 0.88657 0.88030 0.81934 0.83056 0.82297 0.80600 0.91480 0.91562 0.90148 0.91024 0.90668 0.91487 0.91060 0.91872 0.90576 0.90601 0.89294 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 29. 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 -0.54 -10.57 15.39 5.56 0.09 -10.49 16 2 C 0.52 7.97 7.70 -10.99 -0.08 7.88 16 3 C -0.13 -1.39 4.03 -27.88 -0.11 -1.50 16 4 C -0.07 -0.70 4.62 -27.88 -0.13 -0.83 16 5 C -0.08 -0.58 5.16 -104.37 -0.54 -1.11 16 6 C -0.09 -0.33 9.69 -39.59 -0.38 -0.72 16 7 C -0.10 -0.23 10.04 -39.47 -0.40 -0.63 16 8 C -0.11 -0.37 10.04 -39.63 -0.40 -0.76 16 9 C -0.08 -0.57 6.31 -104.35 -0.66 -1.23 16 10 C 0.26 2.52 9.97 -38.81 -0.39 2.13 16 11 O -0.53 -8.41 17.74 -56.57 -1.00 -9.41 16 12 O -0.47 -7.12 15.05 -56.57 -0.85 -7.98 16 13 C 0.09 0.88 7.74 35.91 0.28 1.16 16 14 N -0.61 -9.46 2.98 -173.05 -0.52 -9.98 16 15 C 0.11 1.25 6.31 -3.93 -0.02 1.23 16 16 C -0.13 -1.75 6.07 -26.83 -0.16 -1.91 16 17 C -0.11 -1.89 5.15 -26.68 -0.14 -2.03 16 18 C 0.02 0.43 2.81 -91.67 -0.26 0.17 16 19 C 0.06 1.73 6.87 -156.73 -1.08 0.65 16 20 N -0.39 -11.59 12.43 32.44 0.40 -11.19 16 21 N -0.20 -6.43 13.47 60.35 0.81 -5.62 16 22 N -0.20 -6.50 13.47 60.35 0.81 -5.69 16 23 N -0.39 -12.18 12.43 32.44 0.40 -11.77 16 24 C 0.13 2.51 5.70 -3.73 -0.02 2.49 16 25 H 0.10 1.07 7.68 -51.93 -0.40 0.67 16 26 H 0.09 0.68 7.95 -51.93 -0.41 0.26 16 27 H 0.09 0.85 8.01 -51.93 -0.42 0.43 16 28 H 0.10 1.35 7.29 -51.93 -0.38 0.97 16 29 H 0.16 0.26 8.06 -52.48 -0.42 -0.16 16 30 H 0.15 -0.09 8.06 -52.49 -0.42 -0.51 16 31 H 0.16 0.09 8.06 -52.49 -0.42 -0.33 16 32 H 0.36 4.79 9.30 45.56 0.42 5.21 16 33 H 0.07 0.53 8.14 -51.93 -0.42 0.11 16 34 H 0.07 0.53 8.14 -51.93 -0.42 0.11 16 35 H 0.08 0.70 5.94 -51.93 -0.31 0.39 16 36 H 0.07 0.76 8.14 -51.93 -0.42 0.34 16 37 H 0.07 0.78 8.14 -51.93 -0.42 0.36 16 38 H 0.07 0.90 8.14 -51.93 -0.42 0.48 16 39 H 0.07 1.31 8.14 -51.93 -0.42 0.89 16 40 H 0.06 1.19 8.14 -51.93 -0.42 0.77 16 41 H 0.08 1.70 8.14 -51.93 -0.42 1.28 16 42 H 0.08 1.55 8.14 -51.93 -0.42 1.13 16 43 H 0.09 2.01 7.01 -51.93 -0.36 1.64 16 LS Contribution 361.78 15.07 5.45 5.45 Total: -1.00 -41.83 361.78 -5.82 -47.65 By element: Atomic # 1 Polarization: 20.96 SS G_CDS: -6.93 Total: 14.03 kcal Atomic # 6 Polarization: 9.47 SS G_CDS: -4.49 Total: 4.98 kcal Atomic # 7 Polarization: -46.16 SS G_CDS: 1.92 Total: -44.24 kcal Atomic # 8 Polarization: -26.10 SS G_CDS: -1.77 Total: -27.87 kcal Total LS contribution 5.45 Total: 5.45 kcal Total: -41.83 -5.82 -47.65 kcal The number of atoms in the molecule is 43 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. REAL300019749569.mol2 44 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 196.394 kcal (2) G-P(sol) polarization free energy of solvation -41.833 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 154.561 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.820 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.653 kcal (6) G-S(sol) free energy of system = (1) + (5) 148.741 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.30 seconds