Wall clock time and date at job start Thu Jan 16 2020 20:03:49 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 1.53006 * 1 3 3 H 1.08997 * 110.63885 * 2 1 4 4 C 1.54320 * 110.71866 * 123.14227 * 2 1 3 5 5 N 1.47022 * 107.27015 * 140.56193 * 4 2 1 6 6 C 1.34773 * 125.64778 * 181.09684 * 5 4 2 7 7 O 1.21590 * 120.00317 * 359.97438 * 6 5 4 8 8 C 1.47514 * 119.99909 * 179.97438 * 6 5 4 9 9 N 1.31178 * 122.57977 * 0.28829 * 8 6 5 10 10 S 1.56194 * 108.93539 * 179.97438 * 9 8 6 11 11 N 1.69336 * 97.40015 * 0.02562 * 10 9 8 12 12 C 1.30923 * 106.29908 * 359.75346 * 11 10 9 13 13 O 1.35791 * 123.73767 * 179.97438 * 12 11 10 14 14 C 1.47426 * 108.70447 * 1.05394 * 5 4 2 15 15 C 1.55129 * 104.94202 * 336.00034 * 14 5 4 16 16 H 1.09001 * 111.00400 * 155.08039 * 15 14 5 17 17 N 1.46499 * 111.00551 * 278.89420 * 15 14 5 18 18 C 1.34771 * 119.99847 * 273.54670 * 17 15 14 19 19 O 1.21277 * 120.00327 * 359.97438 * 18 17 15 20 20 C 1.50702 * 119.99674 * 179.97438 * 18 17 15 21 Xx 1.81007 * 109.46977 * 180.02562 * 20 18 17 22 21 F 7.87206 * 86.37752 * 232.35421 * 2 1 3 23 22 F 1.60997 * 89.99904 * 224.99861 * 21 20 18 24 23 F 1.60998 * 89.99764 * 44.99975 * 21 20 18 25 24 F 1.61004 * 90.00044 * 315.00130 * 21 20 18 26 25 F 1.61004 * 89.99956 * 135.00130 * 21 20 18 27 26 H 1.09001 * 109.47002 * 180.69728 * 1 2 3 28 27 H 1.08993 * 109.46955 * 300.70165 * 1 2 3 29 28 H 1.09000 * 109.47050 * 60.69994 * 1 2 3 30 29 H 1.09001 * 109.88300 * 259.97037 * 4 2 1 31 30 H 1.09002 * 109.88603 * 21.14027 * 4 2 1 32 31 H 1.08998 * 110.36726 * 94.70889 * 14 5 4 33 32 H 1.08997 * 110.37121 * 217.03708 * 14 5 4 34 33 H 0.96999 * 119.99486 * 93.54596 * 17 15 14 35 34 H 1.09002 * 109.47115 * 299.99872 * 20 18 17 36 35 H 1.08993 * 109.47281 * 60.00444 * 20 18 17 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 1 1.9143 1.0200 0.0000 4 6 2.0760 -0.7891 1.2086 5 7 3.2446 -1.5494 0.7416 6 6 3.9915 -2.3820 1.4934 7 8 3.7174 -2.5538 2.6655 8 6 5.1417 -3.0850 0.8943 9 7 5.4860 -2.9329 -0.3623 10 16 6.7387 -3.8186 -0.6554 11 7 6.9093 -4.4753 0.8961 12 6 5.9497 -3.9584 1.6214 13 8 5.7571 -4.2477 2.9341 14 6 3.4634 -1.2509 -0.6854 15 6 2.0790 -0.7933 -1.2152 16 1 2.1878 -0.1515 -2.0894 17 7 1.2250 -1.9451 -1.5158 18 6 1.2956 -2.5393 -2.7234 19 8 2.0657 -2.1203 -3.5614 20 6 0.4174 -3.7244 -3.0325 21 9 1.0327 -4.7985 -6.2207 22 9 -0.8396 -4.4161 -4.9843 23 9 2.3270 -4.1707 -4.4546 24 9 0.7127 -2.7699 -5.2394 25 9 0.7747 -5.8169 -4.1997 26 1 -0.3633 -1.0276 0.0125 27 1 -0.3633 0.5247 0.8836 28 1 -0.3633 0.5029 -0.8962 29 1 2.3741 -0.0990 1.9979 30 1 1.3130 -1.4732 1.5801 31 1 4.1931 -0.4491 -0.7977 32 1 3.7961 -2.1445 -1.2133 33 1 0.6088 -2.2799 -0.8457 34 1 0.6330 -4.5294 -2.3299 35 1 -0.6293 -3.4343 -2.9426 RHF calculation, no. of doubly occupied orbitals= 66 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). 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300033776136.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:03:49 Heat of formation + Delta-G solvation = 267.231139 kcal Electronic energy + Delta-G solvation = -34347.239132 eV Core-core repulsion = 28517.259042 eV Total energy + Delta-G solvation = -5829.980090 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 29.80 seconds Orbital eigenvalues (eV) -43.95551 -41.79238 -41.08611 -40.74772 -40.39964 -40.28051 -39.30745 -39.02684 -38.96282 -38.34176 -35.73953 -35.26875 -33.66130 -31.10245 -30.13947 -28.93078 -27.69425 -24.87732 -23.88591 -22.25622 -22.15035 -21.58180 -21.15673 -19.16613 -18.87430 -18.62026 -18.10444 -17.94939 -17.21053 -16.77388 -16.42086 -16.04206 -15.54994 -15.01312 -14.96449 -14.77422 -14.71632 -14.07428 -13.96673 -13.70261 -13.63523 -13.58154 -13.42550 -13.10803 -12.79616 -12.41896 -12.08063 -11.95200 -11.82260 -11.58843 -11.56362 -11.35963 -11.03144 -10.90944 -10.58154 -10.50781 -10.12518 -10.03404 -9.97245 -9.78851 -9.37848 -9.32405 -8.97699 -8.78374 -8.28437 -8.08837 -5.42457 -2.44623 -2.30841 -1.65669 -1.49846 -0.67616 -0.58744 0.24447 0.85345 0.92624 1.50580 1.83672 1.95007 2.11817 3.09410 3.16983 3.24792 3.34731 3.57007 3.69917 3.99781 4.06235 4.10095 4.23153 4.40353 4.47466 4.59312 4.64751 4.70110 4.74574 5.06158 5.13459 5.34954 5.44424 5.55097 6.01094 6.33856 7.21851 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.010174 B = 0.004086 C = 0.003262 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2751.575156 B = 6851.469986 C = 8581.025269 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.155 4.155 2 C -0.085 4.085 3 H 0.144 0.856 4 C 0.098 3.902 5 N -0.532 5.532 6 C 0.560 3.440 7 O -0.493 6.493 8 C 0.286 3.714 9 N -0.631 5.631 10 S 1.426 4.574 11 N -0.491 5.491 12 C 0.370 3.630 13 O -0.162 6.162 14 C 0.068 3.932 15 C 0.123 3.877 16 H 0.107 0.893 17 N -0.702 5.702 18 C 0.493 3.507 19 O -0.478 6.478 20 C 0.379 3.621 21 F -0.325 7.325 22 F -0.731 7.731 23 F -0.455 7.455 24 F -0.462 7.462 25 F -0.682 7.682 26 H 0.055 0.945 27 H 0.092 0.908 28 H 0.055 0.945 29 H 0.126 0.874 30 H 0.097 0.903 31 H 0.150 0.850 32 H 0.098 0.902 33 H 0.415 0.585 34 H 0.128 0.872 35 H 0.116 0.884 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 33.768 18.852 43.841 58.461 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 -0.212 4.212 2 C -0.105 4.105 3 H 0.162 0.838 4 C -0.022 4.022 5 N -0.265 5.265 6 C 0.340 3.660 7 O -0.367 6.367 8 C 0.101 3.899 9 N -0.468 5.468 10 S 1.436 4.564 11 N -0.372 5.372 12 C 0.144 3.856 13 O -0.043 6.043 14 C -0.055 4.055 15 C 0.019 3.981 16 H 0.125 0.875 17 N -0.363 5.363 18 C 0.277 3.723 19 O -0.347 6.347 20 C 0.328 3.672 21 F -0.325 7.325 22 F -0.727 7.727 23 F -0.453 7.453 24 F -0.460 7.460 25 F -0.678 7.678 26 H 0.074 0.926 27 H 0.111 0.889 28 H 0.074 0.926 29 H 0.143 0.857 30 H 0.115 0.885 31 H 0.167 0.833 32 H 0.116 0.884 33 H 0.254 0.746 34 H 0.145 0.855 35 H 0.134 0.866 Dipole moment (debyes) X Y Z Total from point charges 34.992 18.614 43.239 58.656 hybrid contribution -1.746 -0.874 0.028 1.953 sum 33.246 17.740 43.268 57.377 Atomic orbital electron populations 1.21836 0.92875 1.02747 1.03761 1.22643 0.97515 1.00819 0.89476 0.83824 1.22824 0.85833 0.95478 0.98106 1.48819 1.27660 1.37751 1.12290 1.16379 0.82064 0.81782 0.85785 1.91135 1.68451 1.62667 1.14469 1.25422 0.92380 0.84812 0.87312 1.73548 1.24071 1.31414 1.17785 1.83695 0.89661 0.84860 0.98142 1.77647 1.22786 1.24884 1.11906 1.21661 0.85884 0.86143 0.91935 1.94182 1.61341 1.41440 1.07331 1.23777 0.98938 1.04832 0.77954 1.22509 0.88994 0.86591 1.00017 0.87487 1.45516 1.44928 1.33516 1.12306 1.20196 0.84235 0.84337 0.83576 1.90793 1.36483 1.61043 1.46403 1.26972 0.98617 0.93112 0.48462 1.99929 1.99727 1.66491 1.66384 1.99922 1.95712 1.83192 1.93919 1.99866 1.70351 1.84680 1.90402 1.99869 1.96103 1.56923 1.93149 1.99893 1.99521 1.69747 1.98595 0.92641 0.88936 0.92630 0.85666 0.88534 0.83280 0.88443 0.74585 0.85455 0.86630 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 651. 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 -1.00 8.75 71.98 0.63 -0.37 16 2 C -0.09 -0.23 3.41 -9.60 -0.03 -0.26 16 3 H 0.14 -0.44 8.14 -2.39 -0.02 -0.46 16 4 C 0.10 -0.02 6.46 86.73 0.56 0.54 16 5 N -0.53 -0.85 3.33 -815.14 -2.71 -3.56 16 6 C 0.56 0.66 7.84 86.69 0.68 1.34 16 7 O -0.49 -3.47 16.05 13.49 0.22 -3.26 16 8 C 0.29 -1.59 6.62 41.98 0.28 -1.31 16 9 N -0.63 5.07 8.04 -77.89 -0.63 4.45 16 10 S 1.43 -25.53 24.20 -56.49 -1.37 -26.90 16 11 N -0.49 5.92 12.18 -177.23 -2.16 3.76 16 12 C 0.37 -2.38 8.19 85.12 0.70 -1.68 16 13 O -0.16 -0.24 17.64 -73.72 -1.30 -1.54 16 14 C 0.07 0.37 5.72 86.93 0.50 0.87 16 15 C 0.12 1.70 3.10 46.46 0.14 1.84 16 16 H 0.11 2.02 7.73 -2.39 -0.02 2.01 16 17 N -0.70 -17.97 4.69 -435.61 -2.04 -20.01 16 18 C 0.49 24.66 7.15 87.66 0.63 25.29 16 19 O -0.48 -29.45 12.21 -3.02 -0.04 -29.48 16 20 C 0.38 25.46 5.47 71.24 0.39 25.85 16 21 F -0.33 -38.11 16.66 44.97 0.75 -37.36 16 22 F -0.73 -82.72 15.87 44.97 0.71 -82.00 16 23 F -0.45 -43.30 13.71 44.97 0.62 -42.69 16 24 F -0.46 -47.18 13.71 44.97 0.62 -46.57 16 25 F -0.68 -73.81 15.88 44.97 0.71 -73.10 16 26 H 0.05 0.46 6.28 -2.39 -0.01 0.45 16 27 H 0.09 0.17 8.14 -2.39 -0.02 0.15 16 28 H 0.05 0.65 8.14 -2.39 -0.02 0.63 16 29 H 0.13 -0.60 8.14 -2.39 -0.02 -0.62 16 30 H 0.10 0.08 7.80 -2.39 -0.02 0.06 16 31 H 0.15 -0.41 8.14 -2.39 -0.02 -0.43 16 32 H 0.10 1.00 6.03 -2.39 -0.01 0.99 16 33 H 0.42 7.54 6.82 -92.71 -0.63 6.90 16 34 H 0.13 7.38 7.65 -2.39 -0.02 7.36 16 35 H 0.12 7.17 7.65 -2.39 -0.02 7.16 16 Total: -1.00 -279.00 327.53 -2.98 -281.98 By element: Atomic # 1 Polarization: 25.02 SS G_CDS: -0.83 Total: 24.18 kcal Atomic # 6 Polarization: 47.63 SS G_CDS: 4.47 Total: 52.10 kcal Atomic # 7 Polarization: -7.83 SS G_CDS: -7.54 Total: -15.37 kcal Atomic # 8 Polarization: -33.16 SS G_CDS: -1.12 Total: -34.28 kcal Atomic # 9 Polarization: -285.12 SS G_CDS: 3.41 Total: -281.71 kcal Atomic # 16 Polarization: -25.53 SS G_CDS: -1.37 Total: -26.90 kcal Total: -279.00 -2.98 -281.98 kcal The number of atoms in the molecule is 35 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. REAL300033776136.mol2 36 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 549.210 kcal (2) G-P(sol) polarization free energy of solvation -278.999 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 270.211 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.980 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -281.979 kcal (6) G-S(sol) free energy of system = (1) + (5) 267.231 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 29.80 seconds