Wall clock time and date at job start Thu Jan 16 2020 19:46:23 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 1.53000 * 1 3 3 H 1.09007 * 109.47339 * 2 1 4 4 N 1.46502 * 109.47278 * 120.00153 * 2 1 3 5 5 C 1.34776 * 119.99707 * 275.00198 * 4 2 1 6 6 O 1.21589 * 120.00585 * 359.97438 * 5 4 2 7 7 C 1.47514 * 119.99560 * 179.97438 * 5 4 2 8 8 N 1.31168 * 122.58190 * 0.29310 * 7 5 4 9 9 S 1.56192 * 108.94060 * 179.97438 * 8 7 5 10 10 N 1.69347 * 97.39588 * 359.97438 * 9 8 7 11 11 C 1.30920 * 106.29759 * 359.75391 * 10 9 8 12 12 O 1.35790 * 123.73668 * 179.97438 * 11 10 9 13 13 C 1.52997 * 109.47125 * 240.00512 * 2 1 3 14 14 C 1.53944 * 113.74723 * 78.31758 * 13 2 1 15 15 N 1.47580 * 86.11872 * 137.95340 * 14 13 2 16 16 C 1.34773 * 134.49376 * 155.36449 * 15 14 13 17 17 O 1.21281 * 119.99737 * 359.97438 * 16 15 14 18 18 C 1.50696 * 120.00199 * 180.02562 * 16 15 14 19 Xx 1.80999 * 109.47394 * 180.02562 * 18 16 15 20 19 F 8.86823 * 125.30709 * 258.34170 * 2 1 3 21 20 F 1.60995 * 90.00501 * 134.99429 * 19 18 16 22 21 F 1.61003 * 89.99684 * 314.99564 * 19 18 16 23 22 F 1.60998 * 90.00110 * 224.99661 * 19 18 16 24 23 F 1.61002 * 90.00075 * 44.99388 * 19 18 16 25 24 C 1.47584 * 91.01514 * 335.36302 * 15 14 13 26 25 H 1.08997 * 109.46892 * 179.97438 * 1 2 3 27 26 H 1.09004 * 109.46950 * 299.95940 * 1 2 3 28 27 H 1.08992 * 109.46915 * 59.96190 * 1 2 3 29 28 H 0.96998 * 120.00108 * 95.00151 * 4 2 1 30 29 H 1.09007 * 112.94231 * 306.58010 * 13 2 1 31 30 H 1.08993 * 113.76770 * 252.25488 * 14 13 2 32 31 H 1.09008 * 113.76381 * 23.65360 * 14 13 2 33 32 H 1.09007 * 109.46756 * 299.99106 * 18 16 15 34 33 H 1.09000 * 109.47620 * 59.98930 * 18 16 15 35 34 H 1.09008 * 113.76955 * 270.33819 * 25 15 14 36 35 H 1.08998 * 113.76869 * 138.94244 * 25 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 1 1.8934 1.0277 0.0000 4 7 2.0184 -0.6906 1.1962 5 6 2.1471 -0.0183 2.3571 6 8 1.8583 1.1616 2.4117 7 6 2.6383 -0.7139 3.5617 8 7 2.9694 -1.9831 3.5587 9 16 3.4435 -2.3866 4.9912 10 7 3.2371 -0.8737 5.7234 11 6 2.7929 -0.0710 4.7894 12 8 2.5051 1.2399 4.9958 13 6 2.0400 -0.7211 -1.2493 14 6 1.9776 0.1342 -2.5277 15 7 3.3098 -0.4177 -2.8417 16 6 4.0082 -0.6111 -3.9780 17 8 3.5279 -0.2958 -5.0461 18 6 5.3855 -1.2200 -3.9216 19 9 6.6555 -1.4624 -7.0878 20 9 7.4669 -0.7687 -5.0760 21 9 4.6490 -1.9267 -6.1184 22 9 6.5572 -2.8457 -5.2827 23 9 5.5586 0.1503 -5.9117 24 6 3.5701 -0.6729 -1.4116 25 1 -0.3633 -1.0276 -0.0005 26 1 -0.3633 0.5132 0.8904 27 1 -0.3633 0.5144 -0.8896 28 1 2.2491 -1.6318 1.1526 29 1 1.6176 -1.7192 -1.3660 30 1 1.1988 -0.1742 -3.2250 31 1 1.9803 1.2078 -2.3385 32 1 6.0370 -0.5896 -3.3162 33 1 5.3258 -2.2134 -3.4769 34 1 4.0406 0.1635 -0.8945 35 1 4.0627 -1.6258 -1.2179 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300033529803.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 19:46:23 Heat of formation + Delta-G solvation = 263.196530 kcal Electronic energy + Delta-G solvation = -32651.742031 eV Core-core repulsion = 26821.586987 eV Total energy + Delta-G solvation = -5830.155044 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 26.72 seconds Orbital eigenvalues (eV) -44.28181 -44.12090 -43.91709 -43.83200 -43.23433 -41.95059 -41.15656 -39.78906 -39.02135 -36.22687 -34.72224 -32.94815 -32.20439 -31.28279 -29.06453 -27.44358 -26.95055 -24.65825 -22.41628 -21.58427 -20.76887 -20.33253 -19.46363 -18.78880 -18.31021 -17.58481 -17.40674 -17.06620 -16.52341 -15.96597 -15.33475 -15.29035 -15.11633 -14.87543 -14.85898 -14.71723 -14.57620 -14.53468 -14.40203 -14.09107 -13.97569 -13.81135 -13.68802 -13.63688 -13.60853 -13.40954 -13.38019 -13.36826 -13.20074 -13.08582 -12.72296 -12.52021 -12.30153 -12.21157 -11.97665 -11.85951 -11.67404 -11.46647 -11.25338 -11.06592 -10.88994 -10.51139 -10.15266 -10.04224 -9.81350 -8.50863 -5.04223 -4.57070 -2.91214 -0.33783 0.79723 0.83891 0.95540 1.38136 1.66153 2.16078 2.28918 2.58422 2.99465 3.07853 3.25789 3.67334 3.72609 3.96906 4.09525 4.17221 4.21331 4.42462 4.46912 4.54225 4.54608 4.64085 4.72041 4.82740 5.03718 5.19933 5.38587 5.57598 6.06187 6.28349 6.31794 6.69345 7.16886 7.36911 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.015247 B = 0.002266 C = 0.002102 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1836.045182 B =12356.133579 C =13319.804492 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.164 4.164 2 C 0.152 3.848 3 H 0.079 0.921 4 N -0.694 5.694 5 C 0.607 3.393 6 O -0.553 6.553 7 C -0.081 4.081 8 N -0.463 5.463 9 S 0.505 5.495 10 N -0.649 5.649 11 C 0.352 3.648 12 O -0.734 6.734 13 C -0.113 4.113 14 C 0.125 3.875 15 N -0.622 5.622 16 C 0.485 3.515 17 O -0.514 6.514 18 C 0.380 3.620 19 F -0.240 7.240 20 F -0.191 7.191 21 F -0.129 7.129 22 F -0.187 7.187 23 F -0.137 7.137 24 C 0.086 3.914 25 H 0.075 0.925 26 H 0.026 0.974 27 H 0.090 0.910 28 H 0.418 0.582 29 H 0.145 0.855 30 H 0.102 0.898 31 H 0.104 0.896 32 H 0.240 0.760 33 H 0.247 0.753 34 H 0.110 0.890 35 H 0.142 0.858 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.758 -10.831 -14.640 18.227 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 -0.222 4.222 2 C 0.048 3.952 3 H 0.097 0.903 4 N -0.349 5.349 5 C 0.389 3.611 6 O -0.429 6.429 7 C -0.270 4.270 8 N -0.312 5.312 9 S 0.545 5.455 10 N -0.523 5.523 11 C 0.136 3.864 12 O -0.647 6.647 13 C -0.132 4.132 14 C 0.005 3.995 15 N -0.357 5.357 16 C 0.272 3.728 17 O -0.391 6.391 18 C 0.337 3.663 19 F -0.240 7.240 20 F -0.190 7.190 21 F -0.128 7.128 22 F -0.186 7.186 23 F -0.135 7.135 24 C -0.034 4.034 25 H 0.094 0.906 26 H 0.045 0.955 27 H 0.109 0.891 28 H 0.255 0.745 29 H 0.163 0.837 30 H 0.120 0.880 31 H 0.122 0.878 32 H 0.257 0.743 33 H 0.263 0.737 34 H 0.128 0.872 35 H 0.160 0.840 Dipole moment (debyes) X Y Z Total from point charges 0.875 -10.969 -14.458 18.169 hybrid contribution -0.256 1.439 -1.037 1.792 sum 0.619 -9.530 -15.495 18.202 Atomic orbital electron populations 1.22184 0.94607 1.03228 1.02224 1.21011 0.94799 0.96962 0.82461 0.90282 1.45586 1.67206 1.14539 1.07559 1.16838 0.77091 0.85089 0.82117 1.90803 1.50580 1.17048 1.84470 1.22611 1.15159 0.90225 0.99046 1.71955 1.14915 1.15838 1.28498 1.81084 1.54362 1.18048 0.92003 1.77097 1.40919 1.04423 1.29826 1.21264 0.85843 0.92255 0.87071 1.93857 1.70926 1.09982 1.89895 1.23374 0.96110 1.02150 0.91579 1.23571 0.82279 0.99969 0.93697 1.50048 1.19375 1.61136 1.05180 1.20204 0.86595 0.81262 0.84695 1.91043 1.68615 1.50401 1.29026 1.32536 0.91649 1.13895 0.28188 2.00000 1.42997 1.87305 1.93697 1.99919 1.49164 1.97739 1.72175 1.99920 1.22541 1.93146 1.97147 1.99918 1.69426 1.73539 1.75726 1.99920 1.40177 1.75540 1.97884 1.24125 0.97766 1.06079 0.75419 0.90646 0.95500 0.89086 0.74456 0.83750 0.87959 0.87753 0.74349 0.73651 0.87232 0.83987 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 407. 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 -0.16 -2.53 9.44 71.98 0.68 -1.85 16 2 C 0.15 2.19 2.29 44.99 0.10 2.29 16 3 H 0.08 1.48 7.48 -2.38 -0.02 1.46 16 4 N -0.69 -15.32 4.94 -445.72 -2.20 -17.52 16 5 C 0.61 23.95 7.77 86.69 0.67 24.62 16 6 O -0.55 -27.50 15.38 13.49 0.21 -27.29 16 7 C -0.08 -3.68 6.69 41.98 0.28 -3.40 16 8 N -0.46 -16.54 10.83 -77.90 -0.84 -17.38 16 9 S 0.51 18.30 24.20 -56.49 -1.37 16.93 16 10 N -0.65 -34.45 12.18 -177.22 -2.16 -36.61 16 11 C 0.35 20.65 8.19 85.12 0.70 21.35 16 12 O -0.73 -52.71 17.64 -73.71 -1.30 -54.01 16 13 C -0.11 -0.36 3.36 -10.14 -0.03 -0.40 16 14 C 0.13 0.57 8.30 86.48 0.72 1.29 16 15 N -0.62 -2.07 3.61 -836.58 -3.02 -5.09 16 16 C 0.49 4.19 7.38 87.66 0.65 4.84 16 17 O -0.51 -11.05 13.19 -3.03 -0.04 -11.09 16 18 C 0.38 0.81 5.22 71.23 0.37 1.18 16 19 F -0.24 -9.05 16.66 44.97 0.75 -8.30 16 20 F -0.19 -4.51 15.88 44.97 0.71 -3.80 16 21 F -0.13 -3.55 13.71 44.97 0.62 -2.93 16 22 F -0.19 -4.22 15.87 44.97 0.71 -3.50 16 23 F -0.14 -3.92 13.71 44.97 0.62 -3.30 16 24 C 0.09 -0.06 8.05 86.48 0.70 0.64 16 25 H 0.07 0.92 8.14 -2.39 -0.02 0.90 16 26 H 0.03 0.65 8.14 -2.39 -0.02 0.64 16 27 H 0.09 0.92 8.09 -2.39 -0.02 0.90 16 28 H 0.42 6.80 8.09 -92.71 -0.75 6.05 16 29 H 0.14 -0.12 8.14 -2.38 -0.02 -0.14 16 30 H 0.10 0.47 8.14 -2.39 -0.02 0.45 16 31 H 0.10 0.54 8.03 -2.38 -0.02 0.52 16 32 H 0.24 -2.04 7.65 -2.38 -0.02 -2.05 16 33 H 0.25 -2.56 7.65 -2.39 -0.02 -2.58 16 34 H 0.11 0.11 8.10 -2.38 -0.02 0.10 16 35 H 0.14 -1.22 8.14 -2.39 -0.02 -1.24 16 Total: -1.00 -114.92 340.27 -3.44 -118.36 By element: Atomic # 1 Polarization: 5.95 SS G_CDS: -0.96 Total: 4.99 kcal Atomic # 6 Polarization: 45.71 SS G_CDS: 4.83 Total: 50.55 kcal Atomic # 7 Polarization: -68.38 SS G_CDS: -8.22 Total: -76.60 kcal Atomic # 8 Polarization: -91.26 SS G_CDS: -1.13 Total: -92.39 kcal Atomic # 9 Polarization: -25.24 SS G_CDS: 3.41 Total: -21.83 kcal Atomic # 16 Polarization: 18.30 SS G_CDS: -1.37 Total: 16.93 kcal Total: -114.92 -3.44 -118.36 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. REAL300033529803.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 381.554 kcal (2) G-P(sol) polarization free energy of solvation -114.919 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 266.635 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.438 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -118.357 kcal (6) G-S(sol) free energy of system = (1) + (5) 263.197 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.72 seconds