Wall clock time and date at job start Mon Jan 13 2020 18:36:39 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 1.53003 * 1 3 3 C 1.52997 * 109.47260 * 2 1 4 4 C 1.53004 * 109.47034 * 60.00252 * 3 2 1 5 5 C 1.52998 * 109.47178 * 59.99748 * 4 3 2 6 6 C 1.53006 * 109.46912 * 180.02562 * 3 2 1 7 7 C 1.50700 * 109.47082 * 63.85094 * 6 3 2 8 8 O 1.21277 * 119.99691 * 4.03108 * 7 6 3 9 9 N 1.34775 * 119.99471 * 184.03637 * 7 6 3 10 10 C 1.46505 * 119.99527 * 179.97438 * 9 7 6 11 11 C 1.50691 * 109.47086 * 179.97438 * 10 9 7 12 12 C 1.38212 * 120.00331 * 270.27664 * 11 10 9 13 13 C 1.38252 * 120.00120 * 180.02562 * 12 11 10 14 14 C 1.38213 * 120.00513 * 359.97056 * 13 12 11 15 15 C 1.38261 * 119.99460 * 359.97438 * 14 13 12 16 Xx 1.80997 * 119.99829 * 179.97438 * 15 14 13 17 16 F 9.19538 * 120.87606 * 6.00650 * 6 1 2 18 17 F 1.61006 * 90.00057 * 315.00008 * 16 15 14 19 18 F 1.60996 * 90.00278 * 134.99932 * 16 15 14 20 19 F 1.60997 * 90.00114 * 45.00067 * 16 15 14 21 20 F 1.61002 * 90.00157 * 225.00203 * 16 15 14 22 21 C 1.38215 * 120.00008 * 359.81629 * 15 14 13 23 22 C 1.50693 * 109.47316 * 300.00133 * 3 2 1 24 23 O 1.21929 * 120.00288 * 353.52280 * 23 3 2 25 24 O 1.21928 * 120.00324 * 173.52251 * 23 3 2 26 25 H 1.09001 * 109.47074 * 59.99654 * 1 2 3 27 26 H 1.08995 * 109.47177 * 180.02562 * 1 2 3 28 27 H 1.09001 * 109.47053 * 300.00025 * 1 2 3 29 28 H 1.09001 * 109.47074 * 120.00346 * 2 1 3 30 29 H 1.08999 * 109.46562 * 239.99827 * 2 1 3 31 30 H 1.09001 * 109.46676 * 179.97438 * 4 3 2 32 31 H 1.08997 * 109.46759 * 299.99578 * 4 3 2 33 32 H 1.09005 * 109.46813 * 60.00202 * 5 4 3 34 33 H 1.08999 * 109.47067 * 179.97438 * 5 4 3 35 34 H 1.08994 * 109.47053 * 300.00208 * 5 4 3 36 35 H 1.08998 * 109.46790 * 183.84817 * 6 3 2 37 36 H 1.08994 * 109.46991 * 303.84708 * 6 3 2 38 37 H 0.96994 * 120.00253 * 359.97438 * 9 7 6 39 38 H 1.09002 * 109.47493 * 299.99974 * 10 9 7 40 39 H 1.08999 * 109.47074 * 59.99761 * 10 9 7 41 40 H 1.07999 * 119.99876 * 359.96937 * 12 11 10 42 41 H 1.08004 * 119.99702 * 179.97438 * 13 12 11 43 42 H 1.08000 * 120.00247 * 179.97438 * 14 13 12 44 43 H 1.07997 * 119.99339 * 179.97438 * 22 15 14 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 1.5300 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 1.5301 2.1637 1.2493 5 6 2.0401 1.4424 2.4985 6 6 3.5701 1.4424 -0.0006 7 6 4.0719 0.8164 -1.2763 8 8 3.2858 0.4770 -2.1352 9 7 5.3941 0.6336 -1.4626 10 6 5.8819 0.0246 -2.7025 11 6 7.3855 -0.0651 -2.6604 12 6 8.1538 0.9801 -3.1374 13 6 9.5334 0.8975 -3.0993 14 6 10.1443 -0.2299 -2.5836 15 6 9.3758 -1.2751 -2.1055 16 9 10.8856 -4.0677 -0.8240 17 9 11.1964 -2.7678 -2.6760 18 9 9.1552 -2.7360 -0.1858 19 9 11.1975 -1.8212 -0.6051 20 9 9.1540 -3.6826 -2.2566 21 6 7.9966 -1.1907 -2.1396 22 6 1.5378 2.1529 -1.2304 23 8 0.9372 1.5317 -2.0906 24 8 1.7319 3.3490 -1.3657 25 1 -0.3633 0.5139 -0.8900 26 1 -0.3633 -1.0276 0.0005 27 1 -0.3633 0.5138 0.8900 28 1 1.8934 -0.5139 0.8900 29 1 1.8933 -0.5139 -0.8900 30 1 1.8939 3.1912 1.2495 31 1 0.4401 2.1637 1.2493 32 1 3.1301 1.4424 2.4985 33 1 1.6771 1.9565 3.3885 34 1 1.6767 0.4148 2.4984 35 1 3.9335 2.4677 0.0683 36 1 3.9337 0.8699 0.8526 37 1 6.0228 0.9054 -0.7757 38 1 5.4607 -0.9754 -2.8064 39 1 5.5784 0.6366 -3.5518 40 1 7.6765 1.8609 -3.5407 41 1 10.1337 1.7141 -3.4724 42 1 11.2220 -0.2946 -2.5543 43 1 7.3964 -2.0073 -1.7664 RHF calculation, no. of doubly occupied orbitals= 69 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300000721112.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 18:36:39 Heat of formation + Delta-G solvation = 233.332694 kcal Electronic energy + Delta-G solvation = -35059.631327 eV Core-core repulsion = 29307.995298 eV Total energy + Delta-G solvation = -5751.636029 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 356.142 amu Computer time = 24.12 seconds Orbital eigenvalues (eV) -43.91979 -43.62438 -42.82049 -42.68184 -42.05953 -40.79458 -39.60525 -37.60707 -35.09824 -34.71450 -32.37785 -32.10444 -31.86658 -30.01484 -29.55645 -26.85891 -24.51777 -23.55047 -22.52976 -22.01111 -20.32991 -19.73486 -17.93748 -17.14544 -16.71426 -16.21306 -15.89970 -15.34802 -14.94997 -14.75054 -14.62026 -14.40664 -14.29862 -14.12051 -14.08608 -13.80488 -13.69483 -13.44126 -13.32516 -13.26950 -12.97431 -12.81325 -12.73679 -12.66613 -12.59178 -12.40871 -12.28632 -12.23384 -12.09421 -12.05620 -11.97906 -11.71728 -11.60147 -11.41542 -11.03757 -10.86405 -10.75769 -10.45767 -10.32140 -10.24189 -9.95287 -9.92291 -9.65688 -9.44082 -8.97351 -8.84981 -7.25140 -7.09967 -6.62061 -4.45097 -3.57772 -2.50145 -0.18282 -0.07461 2.28542 3.22831 3.26155 3.40022 3.55780 3.85911 3.92095 4.00452 4.33427 4.71322 4.85577 5.05008 5.11845 5.17685 5.33247 5.44507 5.48933 5.59242 5.67740 5.72495 5.80410 6.03060 6.05830 6.22725 6.31348 6.36532 6.46252 6.49184 6.61791 6.67661 6.74744 6.82219 7.08133 7.17158 7.28042 7.50222 7.62548 7.72474 8.75607 10.90617 11.32701 Molecular weight = 356.14amu Principal moments of inertia in cm(-1) A = 0.015711 B = 0.002529 C = 0.002395 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1781.816065 B =11068.709471 C =11686.903499 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.153 4.153 2 C -0.092 4.092 3 C -0.116 4.116 4 C -0.099 4.099 5 C -0.153 4.153 6 C -0.110 4.110 7 C 0.503 3.497 8 O -0.476 6.476 9 N -0.748 5.748 10 C 0.161 3.839 11 C -0.048 4.048 12 C -0.078 4.078 13 C -0.071 4.071 14 C -0.099 4.099 15 C 0.319 3.681 16 F -0.112 7.112 17 F -0.061 7.061 18 F -0.180 7.180 19 F -0.294 7.294 20 F -0.096 7.096 21 C -0.091 4.091 22 C 0.514 3.486 23 O -0.669 6.669 24 O -0.715 6.715 25 H 0.088 0.912 26 H 0.030 0.970 27 H 0.035 0.965 28 H 0.030 0.970 29 H 0.072 0.928 30 H 0.061 0.939 31 H 0.059 0.941 32 H 0.048 0.952 33 H 0.043 0.957 34 H 0.053 0.947 35 H 0.091 0.909 36 H 0.077 0.923 37 H 0.397 0.603 38 H 0.087 0.913 39 H 0.095 0.905 40 H 0.168 0.832 41 H 0.176 0.824 42 H 0.177 0.823 43 H 0.179 0.821 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.908 -3.201 -1.236 19.217 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 -0.210 4.210 2 C -0.129 4.129 3 C -0.118 4.118 4 C -0.137 4.137 5 C -0.210 4.210 6 C -0.150 4.150 7 C 0.290 3.710 8 O -0.346 6.346 9 N -0.406 5.406 10 C 0.037 3.963 11 C -0.048 4.048 12 C -0.096 4.096 13 C -0.089 4.089 14 C -0.117 4.117 15 C 0.310 3.690 16 F -0.112 7.112 17 F -0.059 7.059 18 F -0.178 7.178 19 F -0.290 7.290 20 F -0.094 7.094 21 C -0.109 4.109 22 C 0.349 3.651 23 O -0.583 6.583 24 O -0.634 6.634 25 H 0.106 0.894 26 H 0.049 0.951 27 H 0.054 0.946 28 H 0.048 0.952 29 H 0.091 0.909 30 H 0.080 0.920 31 H 0.077 0.923 32 H 0.067 0.933 33 H 0.062 0.938 34 H 0.072 0.928 35 H 0.109 0.891 36 H 0.095 0.905 37 H 0.230 0.770 38 H 0.105 0.895 39 H 0.113 0.887 40 H 0.186 0.814 41 H 0.194 0.806 42 H 0.194 0.806 43 H 0.196 0.804 Dipole moment (debyes) X Y Z Total from point charges 18.108 -3.282 -2.220 18.537 hybrid contribution 1.291 -1.128 1.347 2.181 sum 19.400 -4.410 -0.873 19.914 Atomic orbital electron populations 1.21926 0.96608 0.99506 1.02913 1.21313 0.96215 0.95696 0.99698 1.21721 0.91756 0.97268 1.01102 1.21324 1.00540 0.99086 0.92751 1.21920 1.00535 1.00720 0.97805 1.21551 0.98481 1.01291 0.93696 1.21129 0.80832 0.78902 0.90183 1.90907 1.53645 1.46517 1.43564 1.46194 1.08314 1.66584 1.19461 1.20208 0.84573 1.01331 0.90144 1.20215 0.97199 0.89749 0.97671 1.21890 0.93572 0.99016 0.95158 1.21488 0.94759 0.94687 0.97924 1.21913 1.04631 0.87698 0.97471 1.27106 0.83640 0.62725 0.95493 1.99974 1.85125 1.27397 1.98742 1.99933 1.42662 1.79672 1.83666 1.99916 1.32980 1.98321 1.86562 1.99936 1.39735 1.91413 1.97907 1.99940 1.43169 1.72511 1.93787 1.21689 0.89637 1.00171 0.99417 1.17697 0.78801 0.85177 0.83431 1.90545 1.50328 1.71788 1.45607 1.90585 1.69311 1.20070 1.83392 0.89381 0.95136 0.94603 0.95153 0.90930 0.91980 0.92271 0.93274 0.93783 0.92791 0.89119 0.90451 0.76978 0.89491 0.88661 0.81427 0.80639 0.80578 0.80439 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 388. 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 -3.40 9.24 37.16 0.34 -3.05 16 2 C -0.09 -2.04 4.02 -26.73 -0.11 -2.15 16 3 C -0.12 -2.71 0.26 -155.66 -0.04 -2.75 16 4 C -0.10 -2.07 4.50 -26.73 -0.12 -2.19 16 5 C -0.15 -2.42 9.21 37.16 0.34 -2.08 16 6 C -0.11 -2.10 4.28 -27.88 -0.12 -2.21 16 7 C 0.50 9.52 7.22 -10.99 -0.08 9.44 16 8 O -0.48 -11.62 11.84 -15.06 -0.18 -11.80 16 9 N -0.75 -9.17 5.55 -61.47 -0.34 -9.51 16 10 C 0.16 1.53 5.80 -5.20 -0.03 1.50 16 11 C -0.05 -0.28 5.25 -104.63 -0.55 -0.83 16 12 C -0.08 -0.27 9.70 -39.59 -0.38 -0.65 16 13 C -0.07 -0.15 10.05 -39.59 -0.40 -0.55 16 14 C -0.10 -0.49 8.62 -39.58 -0.34 -0.83 16 15 C 0.32 2.66 4.82 -39.58 -0.19 2.47 16 16 F -0.11 -1.97 16.69 2.25 0.04 -1.93 16 17 F -0.06 -0.76 15.33 2.25 0.03 -0.73 16 18 F -0.18 -2.84 15.29 2.25 0.03 -2.81 16 19 F -0.29 -4.67 15.31 2.25 0.03 -4.63 16 20 F -0.10 -1.29 15.32 2.25 0.03 -1.26 16 21 C -0.09 -0.65 8.28 -39.58 -0.33 -0.98 16 22 C 0.51 16.06 4.73 36.00 0.17 16.24 16 23 O -0.67 -23.06 13.64 -26.84 -0.37 -23.42 16 24 O -0.72 -24.73 17.62 -20.23 -0.36 -25.09 16 25 H 0.09 2.34 5.74 -51.93 -0.30 2.04 16 26 H 0.03 0.59 8.14 -51.93 -0.42 0.16 16 27 H 0.03 0.72 6.43 -51.93 -0.33 0.39 16 28 H 0.03 0.57 6.43 -51.93 -0.33 0.24 16 29 H 0.07 1.79 5.89 -51.93 -0.31 1.48 16 30 H 0.06 1.34 8.00 -51.93 -0.42 0.93 16 31 H 0.06 1.28 6.43 -51.93 -0.33 0.95 16 32 H 0.05 0.70 6.52 -51.93 -0.34 0.36 16 33 H 0.04 0.62 8.14 -51.93 -0.42 0.19 16 34 H 0.05 0.84 6.43 -51.93 -0.33 0.51 16 35 H 0.09 1.71 8.14 -51.93 -0.42 1.29 16 36 H 0.08 1.18 6.64 -51.93 -0.35 0.84 16 37 H 0.40 3.65 8.46 -40.82 -0.35 3.30 16 38 H 0.09 0.88 8.09 -51.93 -0.42 0.46 16 39 H 0.10 0.96 8.09 -51.93 -0.42 0.54 16 40 H 0.17 0.33 8.06 -52.49 -0.42 -0.09 16 41 H 0.18 -0.20 8.06 -52.48 -0.42 -0.62 16 42 H 0.18 0.75 7.40 -52.49 -0.39 0.36 16 43 H 0.18 1.34 7.40 -52.49 -0.39 0.95 16 LS Contribution 361.05 15.07 5.44 5.44 Total: -1.00 -45.53 361.05 -4.57 -50.10 By element: Atomic # 1 Polarization: 21.39 SS G_CDS: -7.11 Total: 14.28 kcal Atomic # 6 Polarization: 13.19 SS G_CDS: -1.83 Total: 11.36 kcal Atomic # 7 Polarization: -9.17 SS G_CDS: -0.34 Total: -9.51 kcal Atomic # 8 Polarization: -59.41 SS G_CDS: -0.90 Total: -60.31 kcal Atomic # 9 Polarization: -11.53 SS G_CDS: 0.18 Total: -11.36 kcal Total LS contribution 5.44 Total: 5.44 kcal Total: -45.53 -4.57 -50.10 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. REAL300000721112.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 283.434 kcal (2) G-P(sol) polarization free energy of solvation -45.531 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 237.904 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.571 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.102 kcal (6) G-S(sol) free energy of system = (1) + (5) 233.333 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 24.12 seconds