Wall clock time and date at job start Wed Jan 15 2020 11:18:23 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 1.53001 * 1 3 3 C 1.54322 * 109.88407 * 2 1 4 4 N 1.46506 * 110.71471 * 260.12859 * 3 2 1 5 5 C 1.34782 * 119.99542 * 154.99661 * 4 3 2 6 6 O 1.21589 * 120.00060 * 0.02562 * 5 4 3 7 7 C 1.47507 * 119.99402 * 179.97438 * 5 4 3 8 8 N 1.31173 * 122.58508 * 0.23889 * 7 5 4 9 9 S 1.56198 * 108.93653 * 180.26037 * 8 7 5 10 10 N 1.69339 * 97.39923 * 359.72501 * 9 8 7 11 11 C 1.30929 * 106.29869 * 359.97438 * 10 9 8 12 12 O 1.35785 * 123.73571 * 179.97438 * 11 10 9 13 13 C 1.55151 * 102.94609 * 141.76553 * 3 2 1 14 14 C 1.54915 * 101.58146 * 324.49571 * 13 3 2 15 15 N 1.47024 * 110.01009 * 117.88256 * 2 1 3 16 16 C 1.34776 * 125.65086 * 61.53281 * 15 2 1 17 17 O 1.21551 * 120.00518 * 181.40425 * 16 15 2 18 18 C 1.47860 * 119.99714 * 1.40866 * 16 15 2 19 19 C 1.39713 * 120.12739 * 5.78092 * 18 16 15 20 20 C 1.38062 * 120.23019 * 179.73871 * 19 18 16 21 21 C 1.38144 * 120.27381 * 0.52240 * 20 19 18 22 22 C 1.39605 * 119.88627 * 359.75504 * 21 20 19 23 23 C 1.38842 * 120.26103 * 359.97438 * 22 21 20 24 Xx 1.57057 * 106.89675 * 179.97438 * 22 21 20 25 24 O 1.41998 * 126.47622 * 179.97438 * 24 22 21 26 25 O 1.42088 * 107.04710 * 0.02562 * 24 22 21 27 26 C 1.42643 * 108.82148 * 359.97438 * 26 24 22 28 27 H 1.08998 * 109.46813 * 75.32569 * 1 2 3 29 28 H 1.09001 * 109.47017 * 195.32345 * 1 2 3 30 29 H 1.08996 * 109.47366 * 315.32341 * 1 2 3 31 30 H 1.09001 * 109.87369 * 238.97904 * 2 1 3 32 31 H 1.08998 * 110.71843 * 23.21465 * 3 2 1 33 32 H 0.96998 * 120.00412 * 334.99617 * 4 3 2 34 33 H 1.09001 * 111.00508 * 82.56806 * 13 3 2 35 34 H 1.09000 * 111.00468 * 206.42474 * 13 3 2 36 35 H 1.09003 * 110.36386 * 278.17296 * 14 13 3 37 36 H 1.08994 * 110.36673 * 155.85116 * 14 13 3 38 37 H 1.08003 * 119.88489 * 0.02562 * 19 18 16 39 38 H 1.08004 * 119.86822 * 180.28271 * 20 19 18 40 39 H 1.07997 * 120.20106 * 180.02562 * 23 22 21 41 40 H 0.96699 * 114.00153 * 180.02562 * 25 24 22 42 41 H 1.08998 * 109.49899 * 240.01330 * 27 26 24 43 42 H 1.08995 * 109.46279 * 119.97279 * 27 26 24 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 2.0549 1.4512 0.0000 4 7 2.4521 1.8586 -1.3501 5 6 2.4539 3.1637 -1.6869 6 8 2.1263 4.0028 -0.8702 7 6 2.8543 3.5739 -3.0460 8 7 3.2132 2.7118 -3.9672 9 16 3.5759 3.4874 -5.2736 10 7 3.2669 5.0480 -4.6936 11 6 2.8753 4.9078 -3.4521 12 8 2.5343 5.9467 -2.6470 13 6 3.2900 1.3741 0.9358 14 6 2.8196 0.3380 1.9870 15 7 2.0331 -0.6461 1.2211 16 6 1.8114 -1.9258 1.5812 17 8 2.2574 -2.3481 2.6301 18 6 1.0257 -2.8161 0.7001 19 6 0.6147 -2.3719 -0.5591 20 6 -0.1144 -3.2033 -1.3857 21 6 -0.4524 -4.4766 -0.9699 22 6 -0.0510 -4.9268 0.2891 23 6 0.6873 -4.1000 1.1251 24 8 -0.4206 -7.2421 1.5687 25 8 -1.2865 -6.7092 -0.7552 26 6 -1.2268 -5.5854 -1.6317 27 1 -0.3633 0.2603 -0.9941 28 1 -0.3633 -0.9911 0.2716 29 1 -0.3634 0.7307 0.7225 30 1 1.9006 -0.5283 -0.8785 31 1 1.3049 2.1325 0.4019 32 1 2.7137 1.1892 -2.0015 33 1 4.1664 1.0138 0.3971 34 1 3.4887 2.3397 1.4008 35 1 2.1956 0.8186 2.7405 36 1 3.6778 -0.1439 2.4551 37 1 0.8722 -1.3762 -0.8890 38 1 -0.4252 -2.8555 -2.3598 39 1 0.9978 -4.4495 2.0987 40 1 -0.8307 -8.1124 1.4709 41 1 -2.2374 -5.2422 -1.8526 42 1 -0.7298 -5.8734 -2.5580 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=WATER REAL300031123374.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 11:18:23 Heat of formation + Delta-G solvation = 64.103741 kcal Electronic energy + Delta-G solvation = -33712.052763 eV Core-core repulsion = 28827.468798 eV Total energy + Delta-G solvation = -4884.583965 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 = 20.61 seconds Orbital eigenvalues (eV) -42.64121 -41.29852 -40.46425 -39.59350 -38.71403 -36.83657 -35.53668 -34.56061 -33.99938 -33.04304 -32.30192 -31.70621 -31.61811 -31.21063 -28.05688 -27.42639 -26.19373 -24.70574 -24.02749 -22.98048 -22.85081 -21.95362 -20.99078 -20.57959 -19.48853 -18.60528 -18.46956 -17.86258 -17.57865 -17.11219 -16.71776 -16.66464 -16.46556 -16.06275 -15.66799 -15.56479 -15.37913 -15.24483 -15.10941 -15.00849 -14.78770 -14.61440 -14.37981 -14.12878 -13.84520 -13.72622 -13.38921 -13.27916 -13.08128 -12.78910 -12.59575 -12.50673 -12.42751 -12.28863 -11.90428 -11.61726 -11.36156 -11.26128 -10.93344 -10.83467 -10.66012 -10.49707 -10.13025 -10.04292 -9.97674 -9.80377 -9.41889 -8.49599 -6.68156 -2.97666 -1.05582 -0.64939 -0.33612 0.84413 1.18935 1.34210 1.42104 1.64171 2.02127 2.13000 2.56414 2.57774 2.65352 2.92829 3.09320 3.17082 3.29681 3.42361 3.66269 3.84988 3.87476 3.95076 4.05579 4.11713 4.15298 4.16303 4.21121 4.25004 4.29982 4.35089 4.47724 4.58687 4.63190 4.70433 4.73134 4.81913 4.88580 4.96220 4.97762 5.03079 5.08177 5.26278 5.44383 6.06468 6.27798 6.62976 6.67516 7.18544 7.20162 7.30590 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.012682 B = 0.002335 C = 0.002062 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2207.327090 B =11987.391875 C =13575.170337 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.194 4.194 2 C 0.105 3.895 3 C 0.141 3.859 4 N -0.690 5.690 5 C 0.612 3.388 6 O -0.548 6.548 7 C -0.082 4.082 8 N -0.462 5.462 9 S 0.512 5.488 10 N -0.649 5.649 11 C 0.353 3.647 12 O -0.734 6.734 13 C -0.144 4.144 14 C 0.111 3.889 15 N -0.592 5.592 16 C 0.576 3.424 17 O -0.565 6.565 18 C -0.079 4.079 19 C -0.090 4.090 20 C -0.020 4.020 21 C -0.075 4.075 22 C 0.270 3.730 23 C -0.083 4.083 24 O -1.010 7.010 25 O -0.407 6.407 26 C 0.077 3.923 27 H 0.116 0.884 28 H 0.088 0.912 29 H 0.066 0.934 30 H 0.139 0.861 31 H 0.101 0.899 32 H 0.420 0.580 33 H 0.091 0.909 34 H 0.084 0.916 35 H 0.083 0.917 36 H 0.084 0.916 37 H 0.224 0.776 38 H 0.254 0.746 39 H 0.149 0.851 40 H 0.277 0.723 41 H 0.246 0.754 42 H 0.246 0.754 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.650 -14.242 -7.289 16.967 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 -0.251 4.251 2 C 0.003 3.997 3 C 0.035 3.965 4 N -0.345 5.345 5 C 0.394 3.606 6 O -0.423 6.423 7 C -0.271 4.271 8 N -0.311 5.311 9 S 0.551 5.449 10 N -0.523 5.523 11 C 0.137 3.863 12 O -0.646 6.646 13 C -0.184 4.184 14 C -0.011 4.011 15 N -0.324 5.324 16 C 0.366 3.634 17 O -0.445 6.445 18 C -0.083 4.083 19 C -0.106 4.106 20 C -0.037 4.037 21 C -0.076 4.076 22 C 0.258 3.742 23 C -0.102 4.102 24 O -0.826 6.826 25 O -0.349 6.349 26 C -0.005 4.005 27 H 0.134 0.866 28 H 0.106 0.894 29 H 0.085 0.915 30 H 0.155 0.845 31 H 0.119 0.881 32 H 0.259 0.741 33 H 0.109 0.891 34 H 0.102 0.898 35 H 0.101 0.899 36 H 0.103 0.897 37 H 0.239 0.761 38 H 0.270 0.730 39 H 0.166 0.834 40 H 0.105 0.895 41 H 0.259 0.741 42 H 0.259 0.741 Dipole moment (debyes) X Y Z Total from point charges -4.856 -13.660 -7.200 16.187 hybrid contribution -0.410 -1.160 2.622 2.897 sum -5.266 -14.819 -4.578 16.380 Atomic orbital electron populations 1.23004 0.91412 1.04201 1.06459 1.22484 0.96651 0.92161 0.88440 1.22043 0.97313 0.94760 0.82349 1.45376 1.69054 1.05918 1.14123 1.16790 0.76826 0.83065 0.83944 1.90813 1.48230 1.52632 1.50667 1.22503 1.15817 0.91169 0.97632 1.71940 1.14948 1.37323 1.06936 1.81084 1.55442 0.91540 1.16803 1.77107 1.40556 1.18292 1.16309 1.21233 0.85910 0.91738 0.87389 1.93861 1.69012 1.43140 1.58608 1.23255 0.98564 0.99672 0.96866 1.22342 0.95951 0.88320 0.94496 1.48253 1.51347 1.08960 1.23866 1.17618 0.80105 0.80714 0.85010 1.90881 1.52812 1.74891 1.25876 1.19587 1.02248 0.89346 0.97097 1.23953 0.92363 1.04297 0.89976 1.21788 0.94182 0.84836 1.02859 1.23137 0.98942 0.97203 0.88327 1.29231 1.03030 0.49098 0.92825 1.21477 0.95476 0.90477 1.02722 1.93465 1.82515 1.29714 1.76926 1.95401 1.46550 1.37785 1.55197 1.23199 0.97371 0.84541 0.95408 0.86557 0.89405 0.91508 0.84461 0.88053 0.74146 0.89063 0.89755 0.89867 0.89711 0.76081 0.72986 0.83372 0.89497 0.74078 0.74107 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 234. 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 -0.19 -0.61 7.80 71.98 0.56 -0.05 16 2 C 0.11 0.72 2.46 45.34 0.11 0.83 16 3 C 0.14 2.24 2.84 46.18 0.13 2.38 16 4 N -0.69 -14.86 5.17 -440.10 -2.28 -17.14 16 5 C 0.61 23.43 7.81 86.69 0.68 24.10 16 6 O -0.55 -26.55 15.36 13.49 0.21 -26.34 16 7 C -0.08 -3.62 6.69 41.98 0.28 -3.34 16 8 N -0.46 -15.76 10.83 -77.90 -0.84 -16.60 16 9 S 0.51 17.73 24.20 -56.49 -1.37 16.36 16 10 N -0.65 -33.53 12.18 -177.22 -2.16 -35.69 16 11 C 0.35 20.24 8.19 85.12 0.70 20.94 16 12 O -0.73 -51.76 17.64 -73.65 -1.30 -53.06 16 13 C -0.14 -2.33 6.77 31.99 0.22 -2.11 16 14 C 0.11 1.61 6.90 86.86 0.60 2.21 16 15 N -0.59 -7.28 3.07 -802.22 -2.46 -9.75 16 16 C 0.58 9.69 7.62 86.79 0.66 10.35 16 17 O -0.57 -15.26 16.63 -3.88 -0.06 -15.32 16 18 C -0.08 -0.83 5.33 -20.09 -0.11 -0.94 16 19 C -0.09 0.09 6.34 22.58 0.14 0.24 16 20 C -0.02 0.15 10.02 22.21 0.22 0.38 16 21 C -0.07 -0.13 6.31 -19.60 -0.12 -0.25 16 22 C 0.27 4.94 10.26 22.74 0.23 5.18 16 23 C -0.08 -1.51 9.63 22.70 0.22 -1.29 16 24 O -1.01 -56.23 18.54 -128.57 -2.38 -58.61 16 25 O -0.41 -9.97 15.05 -128.57 -1.93 -11.90 16 26 C 0.08 0.03 7.74 71.19 0.55 0.58 16 27 H 0.12 -0.17 8.14 -2.39 -0.02 -0.19 16 28 H 0.09 0.07 4.53 -2.39 -0.01 0.06 16 29 H 0.07 0.49 7.79 -2.39 -0.02 0.47 16 30 H 0.14 -0.04 5.74 -2.39 -0.01 -0.06 16 31 H 0.10 2.03 7.03 -2.39 -0.02 2.02 16 32 H 0.42 6.36 7.86 -92.71 -0.73 5.63 16 33 H 0.09 1.39 8.14 -2.39 -0.02 1.37 16 34 H 0.08 1.67 8.14 -2.39 -0.02 1.65 16 35 H 0.08 1.19 8.14 -2.39 -0.02 1.17 16 36 H 0.08 1.35 8.05 -2.39 -0.02 1.33 16 37 H 0.22 -1.02 2.06 -7.25 -0.01 -1.04 16 38 H 0.25 -5.09 8.06 -2.91 -0.02 -5.11 16 39 H 0.15 3.84 7.67 -2.91 -0.02 3.82 16 40 H 0.28 14.97 9.30 -74.06 -0.69 14.28 16 41 H 0.25 -2.46 8.14 -2.39 -0.02 -2.48 16 42 H 0.25 -2.43 8.14 -2.39 -0.02 -2.45 16 Total: -1.00 -137.22 368.32 -11.18 -148.40 By element: Atomic # 1 Polarization: 22.12 SS G_CDS: -1.67 Total: 20.45 kcal Atomic # 6 Polarization: 54.13 SS G_CDS: 5.07 Total: 59.21 kcal Atomic # 7 Polarization: -71.43 SS G_CDS: -7.74 Total: -79.18 kcal Atomic # 8 Polarization: -159.77 SS G_CDS: -5.47 Total: -165.24 kcal Atomic # 16 Polarization: 17.73 SS G_CDS: -1.37 Total: 16.36 kcal Total: -137.22 -11.18 -148.40 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. REAL300031123374.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 212.503 kcal (2) G-P(sol) polarization free energy of solvation -137.217 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 75.286 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.182 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -148.399 kcal (6) G-S(sol) free energy of system = (1) + (5) 64.104 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.61 seconds