Wall clock time and date at job start Mon Jan 13 2020 18:23:46 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 S 1.81405 * 1 3 3 C 1.81392 * 103.00274 * 2 1 4 4 C 1.53000 * 109.47682 * 180.02562 * 3 2 1 5 5 C 1.52995 * 109.47556 * 180.02562 * 4 3 2 6 6 H 1.08996 * 109.47042 * 55.00029 * 5 4 3 7 7 N 1.46501 * 109.46974 * 294.99922 * 5 4 3 8 8 C 1.34772 * 119.99984 * 155.00597 * 7 5 4 9 9 O 1.21281 * 120.00266 * 359.97438 * 8 7 5 10 10 C 1.50705 * 120.00261 * 180.02562 * 8 7 5 11 11 C 1.52997 * 109.47212 * 179.97438 * 10 8 7 12 12 O 1.42656 * 109.47034 * 65.12114 * 11 10 8 13 Xx 1.42112 * 108.78964 * 119.96303 * 12 11 10 14 13 O 1.42002 * 126.47410 * 180.02562 * 13 12 11 15 14 C 1.57026 * 107.04522 * 0.02562 * 13 12 11 16 15 C 1.39050 * 132.97640 * 180.02562 * 15 13 12 17 16 C 1.38111 * 119.70790 * 180.25562 * 16 15 13 18 17 C 1.38346 * 120.05714 * 359.48950 * 17 16 15 19 18 C 1.38414 * 120.38119 * 0.51241 * 18 17 16 20 19 C 1.37931 * 120.07318 * 359.74372 * 19 18 17 21 20 C 1.50703 * 109.46858 * 175.00067 * 5 4 3 22 21 N 1.32104 * 126.53943 * 74.68899 * 21 5 4 23 22 N 1.28938 * 107.64395 * 179.87044 * 22 21 5 24 23 N 1.28787 * 108.88991 * 0.39431 * 23 22 21 25 24 N 1.28942 * 108.89646 * 359.75174 * 24 23 22 26 25 H 1.09000 * 109.47077 * 59.99864 * 1 2 3 27 26 H 1.08991 * 109.47064 * 180.02562 * 1 2 3 28 27 H 1.09004 * 109.46538 * 300.00203 * 1 2 3 29 28 H 1.09000 * 109.47453 * 60.00066 * 3 2 1 30 29 H 1.09006 * 109.46992 * 300.00124 * 3 2 1 31 30 H 1.09000 * 109.46793 * 59.99452 * 4 3 2 32 31 H 1.08997 * 109.46677 * 300.00098 * 4 3 2 33 32 H 0.96999 * 120.00020 * 334.99451 * 7 5 4 34 33 H 1.09002 * 109.47008 * 59.99291 * 10 8 7 35 34 H 1.09002 * 109.46438 * 299.99551 * 10 8 7 36 35 H 1.08998 * 109.49569 * 305.06757 * 11 10 8 37 36 H 0.96697 * 113.99948 * 359.94604 * 14 13 12 38 37 H 1.08002 * 120.14269 * 359.97121 * 16 15 13 39 38 H 1.08001 * 119.96859 * 179.72285 * 17 16 15 40 39 H 1.07999 * 119.81422 * 180.23587 * 18 17 16 41 40 H 1.08001 * 119.96231 * 179.72619 * 19 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 16 1.8141 0.0000 0.0000 3 6 2.2222 1.7674 0.0000 4 6 3.7424 1.9399 -0.0006 5 6 4.0866 3.4307 0.0000 6 1 3.5945 3.9168 0.8423 7 7 3.6271 4.0384 -1.2513 8 6 3.3501 5.3565 -1.2983 9 8 3.4807 6.0395 -0.3046 10 6 2.8768 5.9817 -2.5853 11 6 2.6353 7.4767 -2.3674 12 8 3.8734 8.1203 -2.0710 13 8 5.2509 9.9702 -3.1273 14 6 2.9178 9.0702 -4.0655 15 6 2.6169 9.7947 -5.2136 16 6 1.4490 9.5318 -5.9024 17 6 0.5888 8.5444 -5.4563 18 6 0.8853 7.8214 -4.3139 19 6 2.0461 8.0787 -3.6148 20 6 5.5789 3.6015 0.1232 21 7 6.4753 3.3928 -0.8244 22 7 7.6367 3.6510 -0.3274 23 7 7.4944 4.0061 0.9023 24 7 6.2403 3.9833 1.2011 25 1 -0.3633 0.5139 -0.8900 26 1 -0.3633 -1.0276 0.0005 27 1 -0.3632 0.5139 0.8900 28 1 1.8033 2.2371 0.8900 29 1 1.8032 2.2370 -0.8900 30 1 4.1609 1.4703 -0.8908 31 1 4.1617 1.4702 0.8891 32 1 3.5224 3.4922 -2.0460 33 1 1.9481 5.5060 -2.9003 34 1 3.6352 5.8444 -3.3561 35 1 1.9445 7.6162 -1.5359 36 1 5.8878 9.8405 -2.4113 37 1 3.2913 10.5627 -5.5626 38 1 1.2090 10.0950 -6.7921 39 1 -0.3215 8.3395 -6.0001 40 1 0.2067 7.0551 -3.9693 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300020169934.mol2 41 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 18:23:46 Heat of formation + Delta-G solvation = 117.891287 kcal Electronic energy + Delta-G solvation = -27946.524351 eV Core-core repulsion = 23737.125924 eV Total energy + Delta-G solvation = -4209.398427 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 335.119 amu Computer time = 12.88 seconds Orbital eigenvalues (eV) -43.42502 -41.28109 -40.60229 -37.64556 -36.64079 -33.65818 -32.92386 -32.78142 -32.59443 -32.01585 -31.82710 -30.83227 -29.74749 -27.61176 -25.48622 -23.65142 -23.43278 -22.98064 -22.41244 -21.41415 -21.23464 -18.56317 -17.58140 -17.51200 -17.35061 -17.13005 -16.54903 -16.37097 -16.12747 -15.95551 -15.58323 -15.39422 -15.28290 -15.14105 -14.64431 -14.54365 -14.42923 -14.31073 -14.04369 -13.98315 -13.94257 -13.68057 -13.00121 -12.88448 -12.58216 -12.46659 -12.43774 -12.18404 -11.42085 -11.11120 -11.06528 -11.01756 -10.91113 -10.76560 -10.70980 -10.68348 -10.37546 -10.27073 -9.96904 -9.83878 -8.67701 -6.88190 -2.82746 -0.59898 -0.31434 0.69803 1.58100 1.71010 1.95411 2.09479 2.09852 2.35481 2.75883 2.86038 3.36095 3.43848 3.62049 3.72256 3.82013 3.82908 3.90516 3.95615 4.05256 4.10561 4.21906 4.25682 4.36125 4.41013 4.43177 4.53698 4.54878 4.70497 4.73409 4.75026 4.92458 4.94571 5.00127 5.00727 5.13063 5.31674 5.41376 5.50949 5.58375 5.86130 6.24953 6.40231 6.55415 7.30083 8.96967 Molecular weight = 335.12amu Principal moments of inertia in cm(-1) A = 0.009652 B = 0.003579 C = 0.002732 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2900.353667 B = 7821.713962 C =10245.858043 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.106 4.106 2 S -0.316 6.316 3 C -0.061 4.061 4 C -0.084 4.084 5 C 0.274 3.726 6 H 0.082 0.918 7 N -0.699 5.699 8 C 0.505 3.495 9 O -0.583 6.583 10 C -0.144 4.144 11 C 0.109 3.891 12 O -0.461 6.461 13 O -0.809 6.809 14 C 0.258 3.742 15 C -0.121 4.121 16 C -0.043 4.043 17 C -0.063 4.063 18 C -0.054 4.054 19 C -0.075 4.075 20 C 0.056 3.944 21 N -0.386 5.386 22 N -0.223 5.223 23 N -0.224 5.224 24 N -0.409 5.409 25 H 0.095 0.905 26 H 0.112 0.888 27 H 0.083 0.917 28 H 0.087 0.913 29 H 0.110 0.890 30 H 0.079 0.921 31 H 0.064 0.936 32 H 0.416 0.584 33 H 0.170 0.830 34 H 0.095 0.905 35 H 0.117 0.883 36 H 0.316 0.684 37 H 0.175 0.825 38 H 0.220 0.780 39 H 0.220 0.780 40 H 0.217 0.783 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -34.975 1.816 -21.460 41.074 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 -0.274 4.274 2 S -0.091 6.091 3 C -0.209 4.209 4 C -0.124 4.124 5 C 0.163 3.837 6 H 0.100 0.900 7 N -0.352 5.352 8 C 0.294 3.706 9 O -0.462 6.462 10 C -0.184 4.184 11 C 0.045 3.955 12 O -0.408 6.408 13 O -0.637 6.637 14 C 0.251 3.749 15 C -0.138 4.138 16 C -0.060 4.060 17 C -0.080 4.080 18 C -0.071 4.071 19 C -0.076 4.076 20 C -0.229 4.229 21 N -0.250 5.250 22 N -0.215 5.215 23 N -0.216 5.216 24 N -0.273 5.273 25 H 0.114 0.886 26 H 0.130 0.870 27 H 0.102 0.898 28 H 0.105 0.895 29 H 0.128 0.872 30 H 0.098 0.902 31 H 0.083 0.917 32 H 0.254 0.746 33 H 0.187 0.813 34 H 0.114 0.886 35 H 0.133 0.867 36 H 0.148 0.852 37 H 0.193 0.807 38 H 0.236 0.764 39 H 0.237 0.763 40 H 0.233 0.767 Dipole moment (debyes) X Y Z Total from point charges -33.410 1.741 -21.169 39.590 hybrid contribution 1.383 1.068 1.609 2.375 sum -32.026 2.809 -19.560 37.632 Atomic orbital electron populations 1.23434 0.90238 1.07576 1.06160 1.87248 1.11563 1.12017 1.98244 1.23221 0.97060 0.93920 1.06658 1.21297 0.95178 0.92196 1.03757 1.18498 0.82787 0.94129 0.88256 0.89971 1.45757 1.66953 1.09178 1.13300 1.21344 0.76438 0.81701 0.91167 1.90748 1.53908 1.62148 1.39363 1.22334 1.06284 0.95611 0.94146 1.20582 0.90582 0.91533 0.92768 1.95220 1.35717 1.70968 1.38904 1.93323 1.49716 1.70575 1.50103 1.30103 0.56498 1.02484 0.85854 1.22353 0.99722 1.01709 0.90012 1.22119 0.86226 0.98036 0.99592 1.22414 1.01133 0.91055 0.93402 1.21821 0.90589 1.01146 0.93567 1.22316 0.94120 0.94413 0.96710 1.26476 1.00148 1.07253 0.89014 1.74436 0.96355 1.23778 1.30466 1.77843 1.19098 1.19690 1.04854 1.77880 1.11461 1.22080 1.10212 1.74553 1.00107 1.22897 1.29771 0.88641 0.86950 0.89761 0.89466 0.87175 0.90193 0.91735 0.74612 0.81268 0.88640 0.86742 0.85192 0.80744 0.76355 0.76300 0.76685 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 184. 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 -0.11 -1.35 10.76 113.37 1.22 -0.13 16 2 S -0.32 -7.29 22.38 -56.49 -1.26 -8.56 16 3 C -0.06 -1.44 5.83 71.98 0.42 -1.02 16 4 C -0.08 -2.89 4.74 30.59 0.15 -2.75 16 5 C 0.27 11.93 2.51 44.24 0.11 12.04 16 6 H 0.08 3.81 7.58 -2.39 -0.02 3.80 16 7 N -0.70 -24.76 4.52 -446.10 -2.01 -26.77 16 8 C 0.51 19.56 7.67 87.66 0.67 20.23 16 9 O -0.58 -30.30 15.09 10.67 0.16 -30.14 16 10 C -0.14 -3.62 5.39 29.85 0.16 -3.46 16 11 C 0.11 3.22 3.12 29.79 0.09 3.31 16 12 O -0.46 -22.79 13.93 -121.96 -1.70 -24.49 16 13 O -0.81 -45.04 18.54 -128.58 -2.38 -47.43 16 14 C 0.26 5.93 10.28 22.77 0.23 6.16 16 15 C -0.12 -1.19 10.09 22.43 0.23 -0.96 16 16 C -0.04 0.15 10.04 22.27 0.22 0.38 16 17 C -0.06 0.45 10.04 22.34 0.22 0.68 16 18 C -0.05 0.04 10.04 22.24 0.22 0.26 16 19 C -0.07 -1.15 5.57 -19.69 -0.11 -1.26 16 20 C 0.06 3.33 7.16 138.59 0.99 4.32 16 21 N -0.39 -24.69 12.43 -51.29 -0.64 -25.33 16 22 N -0.22 -15.62 13.47 37.02 0.50 -15.12 16 23 N -0.22 -16.06 13.47 37.02 0.50 -15.56 16 24 N -0.41 -27.88 12.43 -51.29 -0.64 -28.51 16 25 H 0.09 0.87 8.14 -2.39 -0.02 0.85 16 26 H 0.11 1.17 8.14 -2.39 -0.02 1.15 16 27 H 0.08 0.98 8.14 -2.39 -0.02 0.96 16 28 H 0.09 2.02 8.14 -2.39 -0.02 2.00 16 29 H 0.11 1.99 7.75 -2.39 -0.02 1.97 16 30 H 0.08 2.78 8.14 -2.39 -0.02 2.76 16 31 H 0.06 2.51 8.14 -2.39 -0.02 2.49 16 32 H 0.42 11.17 8.60 -92.71 -0.80 10.37 16 33 H 0.17 1.55 8.14 -2.39 -0.02 1.53 16 34 H 0.10 2.57 8.14 -2.39 -0.02 2.55 16 35 H 0.12 3.31 7.95 -2.39 -0.02 3.29 16 36 H 0.32 17.98 9.30 -74.06 -0.69 17.29 16 37 H 0.18 1.77 8.06 -2.91 -0.02 1.74 16 38 H 0.22 -2.74 8.06 -2.91 -0.02 -2.76 16 39 H 0.22 -3.73 8.06 -2.91 -0.02 -3.75 16 40 H 0.22 -1.97 8.06 -2.91 -0.02 -2.00 16 Total: -1.00 -135.43 368.02 -4.43 -139.86 By element: Atomic # 1 Polarization: 46.03 SS G_CDS: -1.79 Total: 44.24 kcal Atomic # 6 Polarization: 32.97 SS G_CDS: 4.83 Total: 37.81 kcal Atomic # 7 Polarization: -109.01 SS G_CDS: -2.29 Total: -111.30 kcal Atomic # 8 Polarization: -98.13 SS G_CDS: -3.92 Total: -102.05 kcal Atomic # 16 Polarization: -7.29 SS G_CDS: -1.26 Total: -8.56 kcal Total: -135.43 -4.43 -139.86 kcal The number of atoms in the molecule is 40 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. REAL300020169934.mol2 41 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 257.752 kcal (2) G-P(sol) polarization free energy of solvation -135.427 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 122.326 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.434 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -139.861 kcal (6) G-S(sol) free energy of system = (1) + (5) 117.891 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.88 seconds