Wall clock time and date at job start Fri Jan 17 2020 01:35:28 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= 0 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.52993 * 1 3 3 C 1.53000 * 111.76702 * 2 1 4 4 C 1.56951 * 112.02561 * 233.33454 * 2 1 3 5 5 C 1.55922 * 100.65227 * 296.82452 * 4 2 1 6 6 C 1.56528 * 104.82684 * 325.94776 * 5 4 2 7 7 C 1.55921 * 103.72067 * 0.40704 * 6 5 4 8 8 C 1.50704 * 115.92388 * 160.30389 * 7 6 5 9 9 O 1.21922 * 119.99873 * 59.93938 * 8 7 6 10 10 O 1.21927 * 120.00091 * 239.94799 * 8 7 6 11 11 C 1.55925 * 104.49743 * 289.17989 * 7 6 5 12 12 N 1.46899 * 110.40696 * 189.88387 * 11 7 6 13 13 H 1.00897 * 109.47395 * 53.64506 * 12 11 7 14 14 H 1.00907 * 109.47018 * 293.65027 * 12 11 7 15 15 C 1.46901 * 109.47437 * 173.65223 * 12 11 7 16 16 C 1.50702 * 109.46840 * 179.97438 * 15 12 11 17 17 C 1.38374 * 119.87360 * 270.24418 * 16 15 12 18 18 C 1.37978 * 120.11915 * 180.25871 * 17 16 15 19 19 C 1.39395 * 119.87581 * 359.49473 * 18 17 16 20 Xx 1.56999 * 120.11952 * 180.27419 * 19 18 17 21 20 O 1.41998 * 120.00058 * 0.02562 * 20 19 18 22 21 O 1.42000 * 119.99605 * 180.02562 * 20 19 18 23 22 C 1.39395 * 119.75808 * 0.25498 * 19 18 17 24 23 C 1.37977 * 119.87537 * 359.97438 * 23 19 18 25 24 C 1.54579 * 104.74744 * 71.03195 * 11 7 6 26 25 H 1.09007 * 109.47218 * 293.33435 * 1 2 3 27 26 H 1.09000 * 109.47232 * 53.33500 * 1 2 3 28 27 H 1.09001 * 109.47382 * 173.33853 * 1 2 3 29 28 H 1.08995 * 109.47461 * 205.51779 * 3 2 1 30 29 H 1.09003 * 109.46508 * 325.51870 * 3 2 1 31 30 H 1.08996 * 109.47152 * 85.50918 * 3 2 1 32 31 H 1.09003 * 116.22178 * 62.87715 * 4 2 1 33 32 H 1.08999 * 110.40063 * 85.01516 * 5 4 2 34 33 H 1.09005 * 110.40541 * 207.31174 * 5 4 2 35 34 H 1.08991 * 111.30758 * 241.69016 * 6 5 4 36 35 H 1.09006 * 110.37976 * 118.66743 * 6 5 4 37 36 H 1.09006 * 110.40455 * 312.18204 * 11 7 6 38 37 H 1.08991 * 109.46996 * 59.99763 * 15 12 11 39 38 H 1.08998 * 109.46931 * 299.99450 * 15 12 11 40 39 H 1.08001 * 119.94261 * 0.03546 * 17 16 15 41 40 H 1.07990 * 120.06142 * 179.77600 * 18 17 16 42 41 H 0.96695 * 113.99998 * 179.97438 * 21 20 19 43 42 H 0.96702 * 114.00032 * 180.02562 * 22 20 19 44 43 H 1.07990 * 120.06033 * 180.02562 * 23 19 18 45 44 H 1.08001 * 119.93783 * 180.02562 * 24 23 19 46 45 H 1.09001 * 110.40483 * 118.85230 * 25 11 7 47 46 H 1.09004 * 110.40101 * 241.26824 * 25 11 7 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 1.5299 0.0000 0.0000 3 6 2.0973 1.4209 0.0000 4 6 2.1185 -0.8688 -1.1671 5 6 1.5856 -2.2801 -0.7728 6 6 1.5906 -2.2873 0.7924 7 6 2.1186 -0.8688 1.1671 8 6 1.8121 -0.4001 2.5662 9 8 2.2189 -1.0346 3.5245 10 8 1.1571 0.6136 2.7398 11 6 3.6269 -0.8970 0.7729 12 7 4.3126 0.2969 1.2850 13 1 4.1483 0.3796 2.2771 14 1 3.9568 1.1163 0.8158 15 6 5.7554 0.1778 1.0357 16 6 6.4586 1.4030 1.5606 17 6 6.6361 2.5013 0.7378 18 6 7.2840 3.6237 1.2115 19 6 7.7506 3.6538 2.5246 20 8 8.6703 6.0573 2.2281 21 8 8.9577 4.9580 4.4095 22 6 7.5644 2.5465 3.3506 23 6 6.9194 1.4276 2.8651 24 6 3.6297 -0.8986 -0.7729 25 1 -0.3634 0.4071 0.9437 26 1 -0.3634 0.6137 -0.8243 27 1 -0.3634 -1.0207 -0.1192 28 1 3.0933 1.4145 -0.4427 29 1 1.4452 2.0724 -0.5818 30 1 2.1573 1.7882 1.0245 31 1 1.8859 -0.5371 -2.1790 32 1 0.5742 -2.4241 -1.1529 33 1 2.2482 -3.0569 -1.1546 34 1 2.2572 -3.0562 1.1828 35 1 0.5797 -2.4297 1.1746 36 1 4.1027 -1.8005 1.1546 37 1 5.9328 0.0886 -0.0359 38 1 6.1398 -0.7073 1.5426 39 1 6.2701 2.4787 -0.2780 40 1 7.4252 4.4790 0.5675 41 1 9.1303 6.7942 2.6528 42 1 9.3941 5.7853 4.6550 43 1 7.9236 2.5646 4.3689 44 1 6.7742 0.5692 3.5043 45 1 4.1398 -0.0134 -1.1529 46 1 4.1049 -1.8038 -1.1511 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018711573.mol2 47 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:35:28 Heat of formation + Delta-G solvation = 107.593685 kcal Electronic energy + Delta-G solvation = -28960.127949 eV Core-core repulsion = 24975.174872 eV Total energy + Delta-G solvation = -3984.953077 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 306.189 amu Computer time = 1.04 seconds Orbital eigenvalues (eV) -43.93479 -41.73675 -39.57711 -38.32225 -34.37516 -33.99483 -33.47173 -33.20548 -33.02428 -32.65315 -31.61882 -30.43623 -28.10483 -27.67516 -25.52456 -25.01608 -23.78490 -23.47100 -22.00780 -20.97314 -19.99287 -19.67125 -18.61941 -17.97143 -17.49521 -17.26884 -16.96047 -16.49112 -16.16093 -15.94068 -15.80455 -15.70589 -15.20168 -15.11203 -15.00377 -14.81182 -14.59192 -14.55218 -14.25927 -14.22058 -14.01443 -13.58918 -13.35231 -13.15184 -13.06749 -12.85187 -12.44211 -12.22479 -11.82996 -11.59850 -11.56585 -11.46216 -11.37217 -11.31114 -11.28142 -10.99488 -10.11350 -9.43599 -9.31588 -8.92957 -6.43912 -3.32093 -1.42348 -1.01393 0.24436 1.29577 1.69854 2.04292 2.08644 2.45701 2.47882 2.57175 2.68067 2.74906 2.83240 2.94763 3.03569 3.14723 3.27328 3.37312 3.52659 3.53498 3.55475 3.73039 3.74836 3.75418 3.81851 3.93756 3.98256 4.00010 4.05179 4.19747 4.27136 4.30735 4.34737 4.38555 4.55409 4.62734 4.63914 4.84956 4.90292 4.95406 4.99047 5.06057 5.23257 5.28070 5.36668 5.72875 6.31503 6.50264 8.69292 9.04112 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.138 4.138 2 C -0.050 4.050 3 C -0.163 4.163 4 C -0.097 4.097 5 C -0.126 4.126 6 C -0.098 4.098 7 C -0.135 4.135 8 C 0.499 3.501 9 O -0.675 6.675 10 O -0.656 6.656 11 C 0.034 3.966 12 N -0.511 5.511 13 H 0.435 0.565 14 H 0.421 0.579 15 C 0.041 3.959 16 C -0.151 4.151 17 C -0.055 4.055 18 C -0.106 4.106 19 C 0.328 3.672 20 O -0.648 6.648 21 O -0.642 6.642 22 C -0.104 4.104 23 C -0.048 4.048 24 C -0.135 4.135 25 H 0.081 0.919 26 H 0.051 0.949 27 H 0.057 0.943 28 H 0.037 0.963 29 H 0.078 0.922 30 H 0.083 0.917 31 H 0.111 0.889 32 H 0.073 0.927 33 H 0.067 0.933 34 H 0.072 0.928 35 H 0.078 0.922 36 H 0.139 0.861 37 H 0.142 0.858 38 H 0.146 0.854 39 H 0.169 0.831 40 H 0.180 0.820 41 H 0.342 0.658 42 H 0.343 0.657 43 H 0.181 0.819 44 H 0.174 0.826 45 H 0.077 0.923 46 H 0.099 0.901 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.636 -3.457 -11.747 14.984 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 -0.195 4.195 2 C -0.050 4.050 3 C -0.220 4.220 4 C -0.115 4.115 5 C -0.164 4.164 6 C -0.136 4.136 7 C -0.138 4.138 8 C 0.331 3.669 9 O -0.590 6.590 10 O -0.570 6.570 11 C -0.069 4.069 12 N -0.012 5.012 13 H 0.270 0.730 14 H 0.262 0.738 15 C -0.082 4.082 16 C -0.151 4.151 17 C -0.073 4.073 18 C -0.124 4.124 19 C 0.315 3.685 20 O -0.477 6.477 21 O -0.471 6.471 22 C -0.122 4.122 23 C -0.066 4.066 24 C -0.172 4.172 25 H 0.100 0.900 26 H 0.070 0.930 27 H 0.076 0.924 28 H 0.055 0.945 29 H 0.097 0.903 30 H 0.101 0.899 31 H 0.129 0.871 32 H 0.092 0.908 33 H 0.086 0.914 34 H 0.090 0.910 35 H 0.096 0.904 36 H 0.156 0.844 37 H 0.160 0.840 38 H 0.164 0.836 39 H 0.187 0.813 40 H 0.197 0.803 41 H 0.178 0.822 42 H 0.179 0.821 43 H 0.198 0.802 44 H 0.191 0.809 45 H 0.096 0.904 46 H 0.117 0.883 Dipole moment (debyes) X Y Z Total from point charges 8.005 -4.755 -12.008 15.195 hybrid contribution 1.054 1.942 0.641 2.301 sum 9.059 -2.814 -11.367 14.805 Atomic orbital electron populations 1.21734 0.92476 1.01963 1.03352 1.22401 0.97397 0.92812 0.92372 1.22125 0.98633 0.97488 1.03718 1.23793 0.91852 0.96740 0.99135 1.23079 1.01962 0.95563 0.95757 1.22701 1.02641 0.94069 0.94168 1.25436 0.87505 0.98420 1.02434 1.17695 0.81085 0.84020 0.84116 1.90806 1.62880 1.63225 1.42109 1.90784 1.47815 1.31423 1.86949 1.24669 0.97953 0.86358 0.97895 1.45231 1.13941 1.19939 1.22071 0.73028 0.73762 1.22462 0.78215 0.99681 1.07793 1.19992 1.03973 0.95744 0.95419 1.21164 0.96447 0.88864 1.00826 1.21650 0.96724 1.00651 0.93353 1.28980 0.88480 0.63164 0.87908 1.93444 1.82468 1.36138 1.35699 1.93452 1.82560 1.35309 1.35748 1.21713 0.98391 0.87732 1.04320 1.21284 0.94440 0.96331 0.94522 1.23234 1.00016 1.03814 0.90182 0.90002 0.92972 0.92404 0.94467 0.90292 0.89851 0.87110 0.90821 0.91432 0.90961 0.90353 0.84356 0.83956 0.83616 0.81341 0.80314 0.82151 0.82063 0.80189 0.80872 0.90411 0.88300 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.14 -0.22 8.40 37.15 0.31 0.09 16 2 C -0.05 0.08 0.56 -150.23 -0.08 0.00 16 3 C -0.16 0.61 7.28 37.16 0.27 0.89 16 4 C -0.10 0.49 4.50 -85.20 -0.38 0.10 16 5 C -0.13 0.39 5.58 -23.27 -0.13 0.26 16 6 C -0.10 -0.01 5.36 -23.27 -0.12 -0.14 16 7 C -0.13 0.00 0.69 -150.39 -0.10 -0.10 16 8 C 0.50 4.02 5.75 36.01 0.21 4.22 16 9 O -0.68 -8.30 18.00 -20.23 -0.36 -8.67 16 10 O -0.66 -7.86 14.64 -20.23 -0.30 -8.16 16 11 C 0.03 -0.25 2.22 -65.32 -0.15 -0.39 16 12 N -0.51 5.39 1.42 -105.47 -0.15 5.24 16 13 H 0.44 -3.59 7.43 -39.29 -0.29 -3.88 16 14 H 0.42 -4.61 4.15 -39.29 -0.16 -4.77 16 15 C 0.04 -0.58 5.28 -4.97 -0.03 -0.61 16 16 C -0.15 1.79 5.36 -104.52 -0.56 1.23 16 17 C -0.05 0.61 9.68 -39.63 -0.38 0.22 16 18 C -0.11 0.71 9.75 -39.25 -0.38 0.33 16 19 C 0.33 -1.02 9.80 -38.72 -0.38 -1.40 16 20 O -0.65 -3.22 17.25 -57.73 -1.00 -4.21 16 21 O -0.64 -3.34 17.25 -57.73 -1.00 -4.34 16 22 C -0.10 0.62 9.75 -39.25 -0.38 0.23 16 23 C -0.05 0.47 9.68 -39.63 -0.38 0.09 16 24 C -0.13 1.23 4.74 -24.19 -0.11 1.11 16 25 H 0.08 0.47 6.79 -51.92 -0.35 0.11 16 26 H 0.05 0.01 8.08 -51.93 -0.42 -0.41 16 27 H 0.06 0.08 5.47 -51.93 -0.28 -0.20 16 28 H 0.04 -0.32 4.49 -51.93 -0.23 -0.56 16 29 H 0.08 -0.24 7.93 -51.93 -0.41 -0.65 16 30 H 0.08 -0.11 6.02 -51.93 -0.31 -0.42 16 31 H 0.11 -0.62 8.14 -51.93 -0.42 -1.04 16 32 H 0.07 -0.16 7.25 -51.93 -0.38 -0.53 16 33 H 0.07 -0.30 7.84 -51.93 -0.41 -0.71 16 34 H 0.07 -0.03 7.82 -51.93 -0.41 -0.44 16 35 H 0.08 0.24 7.60 -51.93 -0.39 -0.15 16 36 H 0.14 -1.18 7.73 -51.93 -0.40 -1.58 16 37 H 0.14 -2.41 6.91 -51.93 -0.36 -2.77 16 38 H 0.15 -2.31 8.04 -51.93 -0.42 -2.73 16 39 H 0.17 -2.45 8.06 -52.49 -0.42 -2.88 16 40 H 0.18 -1.10 7.77 -52.49 -0.41 -1.51 16 41 H 0.34 0.92 8.90 45.56 0.41 1.33 16 42 H 0.34 0.97 8.90 45.56 0.41 1.37 16 43 H 0.18 -0.91 7.77 -52.49 -0.41 -1.32 16 44 H 0.17 -2.11 8.06 -52.49 -0.42 -2.53 16 45 H 0.08 -0.94 6.02 -51.93 -0.31 -1.25 16 46 H 0.10 -0.99 7.84 -51.93 -0.41 -1.40 16 LS Contribution 347.97 15.07 5.24 5.24 Total: 0.00 -30.07 347.97 -7.58 -37.64 By element: Atomic # 1 Polarization: -21.67 SS G_CDS: -7.22 Total: -28.90 kcal Atomic # 6 Polarization: 8.93 SS G_CDS: -2.80 Total: 6.14 kcal Atomic # 7 Polarization: 5.39 SS G_CDS: -0.15 Total: 5.24 kcal Atomic # 8 Polarization: -22.72 SS G_CDS: -2.65 Total: -25.37 kcal Total LS contribution 5.24 Total: 5.24 kcal Total: -30.07 -7.58 -37.64 kcal The number of atoms in the molecule is 46 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. REAL300018711573.mol2 47 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 145.237 kcal (2) G-P(sol) polarization free energy of solvation -30.065 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 115.172 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.578 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -37.643 kcal (6) G-S(sol) free energy of system = (1) + (5) 107.594 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.04 seconds