Wall clock time and date at job start Mon Jan 13 2020 18:14:11 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 O 2 2 C 1.21530 * 1 3 3 N 1.34782 * 119.99774 * 2 1 4 4 C 1.39822 * 120.00047 * 5.27939 * 3 2 1 5 5 C 1.38874 * 120.07456 * 213.31040 * 4 3 2 6 6 C 1.38136 * 119.92852 * 180.02562 * 5 4 3 7 7 C 1.38267 * 120.06996 * 0.02873 * 6 5 4 8 8 C 1.38308 * 120.14846 * 0.25216 * 7 6 5 9 9 C 1.50699 * 119.96478 * 179.70437 * 8 7 6 10 10 C 1.50700 * 109.47359 * 89.99658 * 9 8 7 11 11 N 1.32502 * 126.60265 * 269.69028 * 10 9 8 12 12 N 1.28936 * 107.59302 * 179.86955 * 11 10 9 13 13 N 1.28752 * 109.00761 * 0.40127 * 12 11 10 14 14 N 1.28935 * 109.01133 * 359.74358 * 13 12 11 15 15 C 1.38095 * 120.06919 * 359.44379 * 8 7 6 16 16 C 1.48050 * 120.00464 * 179.97438 * 2 1 3 17 17 C 1.39552 * 120.02702 * 179.72913 * 16 2 1 18 18 C 1.37867 * 119.97131 * 179.69107 * 17 16 2 19 19 C 1.39349 * 120.02930 * 0.58394 * 18 17 16 20 Xx 1.57001 * 119.97903 * 179.69567 * 19 18 17 21 20 O 1.41993 * 120.00023 * 180.02562 * 20 19 18 22 21 O 1.42005 * 119.99556 * 0.02562 * 20 19 18 23 22 C 1.39348 * 120.04499 * 359.71207 * 19 18 17 24 23 C 1.37868 * 120.02538 * 359.97438 * 23 19 18 25 24 H 0.96999 * 120.00020 * 185.28383 * 3 2 1 26 25 H 1.07999 * 120.03605 * 0.05512 * 5 4 3 27 26 H 1.07992 * 119.96176 * 179.97438 * 6 5 4 28 27 H 1.07999 * 119.92358 * 179.97438 * 7 6 5 29 28 H 1.08998 * 109.47164 * 209.99747 * 9 8 7 30 29 H 1.08999 * 109.46723 * 329.99568 * 9 8 7 31 30 H 1.08004 * 120.03188 * 180.27613 * 15 8 7 32 31 H 1.07994 * 120.00847 * 359.97438 * 17 16 2 33 32 H 1.08000 * 119.98640 * 180.29519 * 18 17 16 34 33 H 0.96697 * 114.00238 * 179.97438 * 21 20 19 35 34 H 0.96702 * 113.99475 * 180.02562 * 22 20 19 36 35 H 1.07995 * 119.98710 * 180.02562 * 23 19 18 37 36 H 1.08003 * 120.01284 * 179.97438 * 24 23 19 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2153 0.0000 0.0000 3 7 1.8892 1.1673 0.0000 4 6 1.1945 2.3756 0.1114 5 6 1.6640 3.5106 -0.5365 6 6 0.9756 4.7029 -0.4240 7 6 -0.1795 4.7671 0.3333 8 6 -0.6467 3.6400 0.9846 9 6 -1.9024 3.7163 1.8143 10 6 -3.0960 3.4033 0.9491 11 7 -3.8214 4.2716 0.2596 12 7 -4.7458 3.6104 -0.3493 13 7 -4.6292 2.3616 -0.0583 14 7 -3.6255 2.2074 0.7361 15 6 0.0334 2.4435 0.8711 16 6 1.9556 -1.2821 0.0006 17 6 3.3512 -1.2826 -0.0051 18 6 4.0395 -2.4772 0.0018 19 6 3.3423 -3.6837 0.0023 20 8 3.4174 -6.2731 0.0029 21 8 5.5474 -5.0433 0.0038 22 6 1.9488 -3.6844 0.0018 23 6 1.2584 -2.4910 0.0013 24 1 2.8561 1.1691 -0.0774 25 1 2.5662 3.4611 -1.1282 26 1 1.3405 5.5860 -0.9272 27 1 -0.7156 5.7006 0.4200 28 1 -1.8444 2.9939 2.6285 29 1 -2.0053 4.7203 2.2260 30 1 -0.3345 1.5626 1.3763 31 1 3.8916 -0.3477 -0.0104 32 1 5.1195 -2.4779 0.0022 33 1 3.9857 -7.0554 0.0030 34 1 5.9407 -5.9267 0.0038 35 1 1.4095 -4.6200 0.0025 36 1 0.1784 -2.4917 0.0005 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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) 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 REAL300020156754.mol2 37 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 18:14:11 Heat of formation + Delta-G solvation = 147.145916 kcal Electronic energy + Delta-G solvation = -25583.398356 eV Core-core repulsion = 21496.276835 eV Total energy + Delta-G solvation = -4087.121521 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 311.116 amu Computer time = 1.67 seconds Orbital eigenvalues (eV) -43.26575 -42.12497 -40.60346 -39.37593 -36.41992 -34.36676 -33.25107 -32.99647 -32.83960 -32.71926 -32.59596 -31.33587 -30.32407 -27.79838 -25.51948 -24.34196 -23.58974 -22.96581 -22.78785 -21.65026 -21.40850 -19.60172 -18.19548 -17.35977 -16.80753 -16.63079 -16.40422 -16.37114 -16.30988 -15.94697 -15.80670 -15.62975 -15.32898 -15.02340 -14.96897 -14.60695 -14.39124 -14.26936 -14.01028 -13.60371 -13.39284 -12.84910 -12.64382 -12.29684 -12.05333 -11.55558 -11.38325 -11.27048 -11.25368 -11.17623 -10.95219 -10.85246 -10.67594 -10.63971 -10.23686 -9.92533 -9.63731 -9.10585 -6.61432 -3.04457 -1.15062 -0.47815 0.31074 0.47593 1.26734 1.66661 2.11949 2.17025 2.22348 2.72119 2.87277 3.03575 3.06575 3.32793 3.39491 3.91422 3.94796 3.98232 4.09539 4.21228 4.24698 4.33478 4.39043 4.44959 4.48240 4.61789 4.65296 4.72684 4.79627 4.85009 5.07447 5.27411 5.32823 5.38548 5.55416 5.66451 5.81918 5.95824 6.11946 6.24711 6.31971 6.37480 6.56076 6.93399 9.05446 Molecular weight = 311.12amu Principal moments of inertia in cm(-1) A = 0.018668 B = 0.003091 C = 0.002721 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1499.568296 B = 9057.449530 C =10286.989829 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.539 6.539 2 C 0.553 3.447 3 N -0.641 5.641 4 C 0.132 3.868 5 C -0.132 4.132 6 C -0.101 4.101 7 C -0.132 4.132 8 C -0.072 4.072 9 C 0.033 3.967 10 C 0.071 3.929 11 N -0.402 5.402 12 N -0.223 5.223 13 N -0.225 5.225 14 N -0.401 5.401 15 C -0.125 4.125 16 C -0.114 4.114 17 C -0.003 4.003 18 C -0.094 4.094 19 C 0.347 3.653 20 O -0.740 6.740 21 O -0.723 6.723 22 C -0.106 4.106 23 C -0.006 4.006 24 H 0.434 0.566 25 H 0.172 0.828 26 H 0.159 0.841 27 H 0.122 0.878 28 H 0.085 0.915 29 H 0.097 0.903 30 H 0.110 0.890 31 H 0.224 0.776 32 H 0.202 0.798 33 H 0.335 0.665 34 H 0.338 0.662 35 H 0.182 0.818 36 H 0.182 0.818 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 25.782 -2.122 0.893 25.885 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 O -0.415 6.415 2 C 0.341 3.659 3 N -0.289 5.289 4 C 0.038 3.962 5 C -0.152 4.152 6 C -0.119 4.119 7 C -0.151 4.151 8 C -0.074 4.074 9 C -0.007 4.007 10 C -0.212 4.212 11 N -0.267 5.267 12 N -0.214 5.214 13 N -0.217 5.217 14 N -0.265 5.265 15 C -0.146 4.146 16 C -0.117 4.117 17 C -0.021 4.021 18 C -0.111 4.111 19 C 0.340 3.660 20 O -0.572 6.572 21 O -0.555 6.555 22 C -0.124 4.124 23 C -0.024 4.024 24 H 0.276 0.724 25 H 0.189 0.811 26 H 0.177 0.823 27 H 0.140 0.860 28 H 0.103 0.897 29 H 0.116 0.884 30 H 0.128 0.872 31 H 0.241 0.759 32 H 0.219 0.781 33 H 0.170 0.830 34 H 0.173 0.827 35 H 0.199 0.801 36 H 0.199 0.801 Dipole moment (debyes) X Y Z Total from point charges 23.276 -1.081 0.271 23.303 hybrid contribution 1.274 -2.413 0.500 2.774 sum 24.550 -3.494 0.771 24.809 Atomic orbital electron populations 1.91049 1.15309 1.87241 1.47909 1.18390 0.86883 0.84109 0.76507 1.43012 1.11549 1.02649 1.71738 1.17593 0.94274 0.86493 0.97819 1.21235 1.02932 0.91023 0.99983 1.21300 0.93937 0.99050 0.97594 1.21285 0.97497 0.98086 0.98205 1.19661 0.94682 0.94154 0.98867 1.18592 0.85288 1.03005 0.93855 1.26166 1.02285 0.87665 1.05085 1.74667 1.06502 1.31828 1.13683 1.77829 1.20294 1.00053 1.23270 1.77855 1.15484 1.13452 1.14866 1.74735 1.08210 1.26300 1.17239 1.20939 0.96430 0.97059 1.00143 1.20251 0.94838 0.92903 1.03694 1.21821 0.90576 0.96043 0.93645 1.21895 1.06174 0.83497 0.99527 1.28952 0.80204 0.49717 1.07103 1.93446 1.33604 1.30140 1.99986 1.93408 1.36855 1.25206 1.99986 1.21640 0.88749 1.01385 1.00582 1.21410 1.01926 0.85758 0.93318 0.72390 0.81056 0.82315 0.85968 0.89665 0.88445 0.87182 0.75946 0.78121 0.82990 0.82679 0.80072 0.80136 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 O -0.54 -17.64 14.02 -3.81 -0.05 -17.69 16 2 C 0.55 10.37 7.52 86.85 0.65 11.03 16 3 N -0.64 -8.72 5.28 -305.93 -1.62 -10.34 16 4 C 0.13 3.03 6.28 38.18 0.24 3.27 16 5 C -0.13 -2.38 9.96 22.40 0.22 -2.15 16 6 C -0.10 -2.19 10.04 22.25 0.22 -1.97 16 7 C -0.13 -4.03 9.70 22.29 0.22 -3.81 16 8 C -0.07 -2.59 5.11 -19.88 -0.10 -2.70 16 9 C 0.03 1.37 5.97 29.10 0.17 1.55 16 10 C 0.07 3.98 7.63 138.33 1.06 5.03 16 11 N -0.40 -24.60 12.45 -50.85 -0.63 -25.23 16 12 N -0.22 -14.62 13.46 37.02 0.50 -14.12 16 13 N -0.22 -14.91 13.46 37.02 0.50 -14.41 16 14 N -0.40 -25.08 12.45 -50.85 -0.63 -25.72 16 15 C -0.13 -4.18 8.31 22.40 0.19 -4.00 16 16 C -0.11 -1.10 5.88 -20.04 -0.12 -1.22 16 17 C 0.00 0.00 9.53 22.50 0.21 0.21 16 18 C -0.09 -0.56 9.74 22.45 0.22 -0.34 16 19 C 0.35 5.24 9.79 22.80 0.22 5.46 16 20 O -0.74 -24.49 17.23 -127.47 -2.20 -26.69 16 21 O -0.72 -21.72 17.23 -127.47 -2.20 -23.92 16 22 C -0.11 -1.34 9.74 22.45 0.22 -1.13 16 23 C -0.01 -0.07 9.58 22.50 0.22 0.15 16 24 H 0.43 0.63 6.86 -92.71 -0.64 -0.01 16 25 H 0.17 1.38 8.06 -2.91 -0.02 1.36 16 26 H 0.16 2.35 8.06 -2.91 -0.02 2.32 16 27 H 0.12 3.70 8.06 -2.91 -0.02 3.68 16 28 H 0.08 3.32 8.09 -2.39 -0.02 3.30 16 29 H 0.10 3.59 8.08 -2.39 -0.02 3.57 16 30 H 0.11 4.18 6.42 -2.91 -0.02 4.16 16 31 H 0.22 -1.99 6.40 -2.91 -0.02 -2.01 16 32 H 0.20 0.75 7.75 -2.91 -0.02 0.73 16 33 H 0.34 9.56 8.90 -74.06 -0.66 8.90 16 34 H 0.34 8.85 8.90 -74.06 -0.66 8.19 16 35 H 0.18 2.50 7.75 -2.91 -0.02 2.48 16 36 H 0.18 2.42 7.64 -2.91 -0.02 2.40 16 Total: -1.00 -104.99 331.31 -4.66 -109.65 By element: Atomic # 1 Polarization: 41.24 SS G_CDS: -2.17 Total: 39.08 kcal Atomic # 6 Polarization: 5.54 SS G_CDS: 3.84 Total: 9.39 kcal Atomic # 7 Polarization: -87.93 SS G_CDS: -1.89 Total: -89.81 kcal Atomic # 8 Polarization: -63.85 SS G_CDS: -4.45 Total: -68.30 kcal Total: -104.99 -4.66 -109.65 kcal The number of atoms in the molecule is 36 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. REAL300020156754.mol2 37 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 256.798 kcal (2) G-P(sol) polarization free energy of solvation -104.994 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 151.804 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.658 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -109.652 kcal (6) G-S(sol) free energy of system = (1) + (5) 147.146 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.67 seconds