Wall clock time and date at job start Fri Jan 17 2020 01:09:15 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 * 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 1.21917 * 1 3 3 O 1.21921 * 119.99910 * 2 1 4 4 C 1.50699 * 120.00345 * 180.02562 * 2 1 3 5 5 C 1.57784 * 121.37199 * 138.12319 * 4 2 1 6 6 C 1.55598 * 80.29297 * 163.65638 * 5 4 2 7 7 C 1.53005 * 118.87102 * 198.24954 * 6 5 4 8 8 N 1.46902 * 109.46876 * 286.00181 * 7 6 5 9 9 H 1.00896 * 109.47414 * 59.99830 * 8 7 6 10 10 H 1.00905 * 109.47284 * 299.99693 * 8 7 6 11 11 C 1.46899 * 109.46926 * 180.02562 * 8 7 6 12 12 C 1.50709 * 109.47022 * 179.97438 * 11 8 7 13 13 C 1.37951 * 120.06172 * 254.57860 * 12 11 8 14 14 C 1.38388 * 120.12139 * 179.97438 * 13 12 11 15 15 C 1.38345 * 120.24547 * 359.70165 * 14 13 12 16 16 C 1.37996 * 120.11988 * 0.55374 * 15 14 13 17 17 C 1.39368 * 119.87604 * 359.47161 * 16 15 14 18 Xx 1.57000 * 120.11997 * 180.23170 * 17 16 15 19 18 O 1.41997 * 120.00338 * 46.15013 * 18 17 16 20 19 O 1.42001 * 119.99915 * 226.15249 * 18 17 16 21 20 C 1.54823 * 82.55192 * 318.06437 * 6 5 4 22 21 O 1.46004 * 108.89229 * 60.32304 * 6 5 4 23 22 C 1.45497 * 102.28323 * 317.59950 * 22 6 5 24 23 C 1.50700 * 111.44341 * 117.25272 * 23 22 6 25 24 C 1.38237 * 120.00257 * 326.17447 * 24 23 22 26 25 C 1.38231 * 119.99821 * 179.79312 * 25 24 23 27 26 C 1.38236 * 120.00335 * 0.46144 * 26 25 24 28 27 C 1.38233 * 119.99834 * 359.77448 * 27 26 25 29 28 C 1.38235 * 119.99609 * 146.45652 * 24 23 22 30 29 H 1.08997 * 114.91348 * 50.90115 * 5 4 2 31 30 H 1.08998 * 114.77667 * 276.40264 * 5 4 2 32 31 H 1.08999 * 109.47166 * 166.00695 * 7 6 5 33 32 H 1.08990 * 109.47151 * 45.99810 * 7 6 5 34 33 H 1.08999 * 109.47212 * 60.00455 * 11 8 7 35 34 H 1.08996 * 109.47072 * 299.99163 * 11 8 7 36 35 H 1.08004 * 119.93931 * 359.97438 * 13 12 11 37 36 H 1.08008 * 119.87700 * 179.97438 * 14 13 12 38 37 H 1.08008 * 119.94165 * 180.29913 * 15 14 13 39 38 H 1.07997 * 120.06029 * 179.74369 * 16 15 14 40 39 H 0.96702 * 114.00057 * 359.97438 * 19 18 17 41 40 H 0.96697 * 113.99751 * 5.31873 * 20 18 17 42 41 H 1.09004 * 114.55828 * 155.16842 * 21 6 5 43 42 H 1.08996 * 114.55252 * 288.93597 * 21 6 5 44 43 H 1.09000 * 111.44408 * 242.24433 * 23 22 6 45 44 H 1.08002 * 119.99486 * 0.02562 * 25 24 23 46 45 H 1.08002 * 119.99761 * 180.25466 * 26 25 24 47 46 H 1.07998 * 119.99911 * 179.78807 * 27 26 25 48 47 H 1.07997 * 120.00076 * 179.97438 * 28 27 26 49 48 H 1.07995 * 120.00248 * 359.97438 * 29 24 23 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3050 -0.0006 5 6 3.2522 -1.5144 -0.9000 6 6 3.4232 -2.7093 0.0818 7 6 4.7972 -3.3707 0.2083 8 7 5.0598 -4.1860 -0.9851 9 1 5.0439 -3.5977 -1.8046 10 1 4.3501 -4.8984 -1.0686 11 6 6.3787 -4.8215 -0.8633 12 6 6.6479 -5.6585 -2.0874 13 6 6.5685 -7.0338 -2.0152 14 6 6.8150 -7.8036 -3.1385 15 6 7.1360 -7.1991 -4.3408 16 6 7.2233 -5.8243 -4.4231 17 6 6.9766 -5.0443 -3.2949 18 8 6.4547 -2.7918 -4.4633 19 8 7.7670 -2.7518 -2.3836 20 6 2.9830 -1.6537 1.1253 21 8 2.2648 -3.5898 -0.0387 22 6 1.1624 -2.6429 -0.1094 23 6 0.4353 -2.7412 -1.4258 24 6 1.1321 -3.0501 -2.5790 25 6 0.4644 -3.1444 -3.7856 26 6 -0.8986 -2.9205 -3.8408 27 6 -1.5946 -2.6068 -2.6884 28 6 -0.9276 -2.5167 -1.4809 29 1 4.0110 -0.7376 -0.8067 30 1 3.0439 -1.7999 -1.9311 31 1 4.8143 -4.0064 1.0936 32 1 5.5638 -2.6013 0.2985 33 1 6.3954 -5.4572 0.0219 34 1 7.1456 -4.0523 -0.7730 35 1 6.3136 -7.5107 -1.0803 36 1 6.7522 -8.8801 -3.0775 37 1 7.3227 -7.8044 -5.2157 38 1 7.4780 -5.3537 -5.3612 39 1 6.0041 -3.3711 -5.0930 40 1 8.2192 -3.3088 -1.7353 41 1 2.5225 -2.0679 2.0223 42 1 3.7269 -0.8846 1.3331 43 1 0.4784 -2.7641 0.7306 44 1 2.1977 -3.2213 -2.5364 45 1 1.0082 -3.3898 -4.6859 46 1 -1.4196 -2.9909 -4.7842 47 1 -2.6594 -2.4315 -2.7315 48 1 -1.4714 -2.2713 -0.5807 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) 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=WATER REAL300018574246.mol2 49 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 01:09:15 Heat of formation + Delta-G solvation = 122.618695 kcal Electronic energy + Delta-G solvation = -35040.788540 eV Core-core repulsion = 30380.437861 eV Total energy + Delta-G solvation = -4660.350678 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 356.173 amu Computer time = 2.75 seconds Orbital eigenvalues (eV) -43.32774 -41.56221 -39.96627 -39.61844 -39.04364 -35.21662 -34.68750 -33.97899 -33.47903 -33.26234 -32.80917 -31.91055 -31.87131 -30.06355 -27.50899 -26.98115 -26.21083 -24.33680 -23.87449 -23.46454 -22.92456 -22.27019 -21.52216 -20.09713 -19.72740 -18.38172 -18.10780 -17.66099 -17.35775 -17.14262 -16.70971 -16.61876 -16.40599 -15.95702 -15.91759 -15.78054 -15.60710 -15.55301 -15.39894 -15.22432 -14.74593 -14.65676 -14.33194 -14.26450 -14.13473 -13.81025 -13.79070 -13.62376 -13.42115 -13.20004 -13.15355 -12.90641 -12.65271 -12.39164 -11.98890 -11.92998 -11.66109 -11.55967 -11.23438 -10.90099 -10.60848 -10.57830 -10.41001 -10.29498 -10.27543 -9.84045 -9.74265 -9.53621 -6.92925 -2.84780 -0.62441 -0.27312 0.34313 0.46655 0.91767 1.98382 2.14499 2.45358 2.60768 2.66306 2.78209 2.94079 2.98108 3.04940 3.18529 3.29881 3.47894 3.48130 3.71336 3.73431 3.82478 3.83780 3.85666 3.96247 4.06287 4.08135 4.14185 4.19382 4.25672 4.34968 4.37964 4.42590 4.45717 4.53846 4.55113 4.59646 4.61272 4.69151 4.73108 4.76151 4.78760 4.82180 4.97657 5.02273 5.05874 5.11680 5.12496 5.30666 5.47268 5.57126 5.68317 6.07055 6.16278 6.43769 8.03531 8.31704 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.724 6.724 2 C 0.496 3.504 3 O -0.743 6.743 4 C -0.211 4.211 5 C -0.140 4.140 6 C 0.071 3.929 7 C 0.065 3.935 8 N -0.507 5.507 9 H 0.428 0.572 10 H 0.447 0.553 11 C 0.036 3.964 12 C -0.128 4.128 13 C -0.028 4.028 14 C -0.098 4.098 15 C -0.052 4.052 16 C -0.129 4.129 17 C 0.210 3.790 18 O -0.632 6.632 19 O -0.625 6.625 20 C -0.130 4.130 21 O -0.326 6.326 22 C 0.162 3.838 23 C -0.097 4.097 24 C -0.108 4.108 25 C -0.128 4.128 26 C -0.127 4.127 27 C -0.140 4.140 28 C -0.113 4.113 29 H 0.105 0.895 30 H 0.084 0.916 31 H 0.200 0.800 32 H 0.167 0.833 33 H 0.214 0.786 34 H 0.148 0.852 35 H 0.222 0.778 36 H 0.185 0.815 37 H 0.181 0.819 38 H 0.163 0.837 39 H 0.331 0.669 40 H 0.329 0.671 41 H 0.083 0.917 42 H 0.105 0.895 43 H 0.081 0.919 44 H 0.151 0.849 45 H 0.157 0.843 46 H 0.144 0.856 47 H 0.126 0.874 48 H 0.096 0.904 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 23.213 -37.308 -2.959 44.039 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 -0.641 6.641 2 C 0.335 3.665 3 O -0.662 6.662 4 C -0.213 4.213 5 C -0.177 4.177 6 C 0.031 3.969 7 C -0.057 4.057 8 N 0.001 4.999 9 H 0.260 0.740 10 H 0.283 0.717 11 C -0.084 4.084 12 C -0.129 4.129 13 C -0.046 4.046 14 C -0.115 4.115 15 C -0.070 4.070 16 C -0.146 4.146 17 C 0.196 3.804 18 O -0.457 6.457 19 O -0.453 6.453 20 C -0.168 4.168 21 O -0.245 6.245 22 C 0.104 3.896 23 C -0.097 4.097 24 C -0.126 4.126 25 C -0.146 4.146 26 C -0.145 4.145 27 C -0.158 4.158 28 C -0.131 4.131 29 H 0.123 0.877 30 H 0.102 0.898 31 H 0.217 0.783 32 H 0.184 0.816 33 H 0.231 0.769 34 H 0.165 0.835 35 H 0.238 0.762 36 H 0.203 0.797 37 H 0.198 0.802 38 H 0.180 0.820 39 H 0.164 0.836 40 H 0.165 0.835 41 H 0.102 0.898 42 H 0.123 0.877 43 H 0.099 0.901 44 H 0.169 0.831 45 H 0.174 0.826 46 H 0.162 0.838 47 H 0.144 0.856 48 H 0.114 0.886 Dipole moment (debyes) X Y Z Total from point charges 23.203 -36.190 -2.702 43.074 hybrid contribution -1.172 1.951 -0.726 2.389 sum 22.030 -34.239 -3.428 40.858 Atomic orbital electron populations 1.90615 1.19847 1.91358 1.62313 1.18312 0.85860 0.87239 0.75080 1.90616 1.74620 1.37089 1.63866 1.25701 0.95996 0.96449 1.03175 1.24788 0.95853 0.98710 0.98360 1.24084 0.88786 0.87983 0.96052 1.23362 0.92222 1.00307 0.89817 1.44089 1.17874 1.19527 1.18398 0.74028 0.71734 1.23124 0.84025 1.01330 0.99932 1.20283 1.07770 0.93330 0.91492 1.22076 0.93809 0.86113 1.02565 1.22315 0.93695 1.04281 0.91256 1.21940 0.94692 0.88745 1.01601 1.22020 1.00573 0.92244 0.99794 1.30108 1.05583 0.49119 0.95625 1.94170 1.78422 1.26338 1.46743 1.94346 1.75672 1.25591 1.49647 1.24185 0.97833 0.98709 0.96105 1.89530 1.14233 1.26491 1.94273 1.21609 0.87987 0.85379 0.94578 1.19840 0.93580 1.00617 0.95645 1.21148 1.00372 0.99816 0.91230 1.21509 0.94459 1.00109 0.98525 1.21498 0.95563 0.99191 0.98268 1.21350 1.00832 1.00669 0.92952 1.21035 0.95174 0.98380 0.98505 0.87717 0.89813 0.78296 0.81571 0.76910 0.83463 0.76178 0.79744 0.80215 0.81961 0.83628 0.83531 0.89820 0.87652 0.90087 0.83133 0.82573 0.83845 0.85609 0.88595 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 -0.72 -37.13 16.60 19.07 0.32 -36.81 16 2 C 0.50 21.65 7.82 71.24 0.56 22.20 16 3 O -0.74 -38.93 17.98 19.05 0.34 -38.59 16 4 C -0.21 -4.20 1.62 -54.63 -0.09 -4.29 16 5 C -0.14 -0.71 7.27 30.57 0.22 -0.49 16 6 C 0.07 -0.75 2.07 -14.76 -0.03 -0.78 16 7 C 0.06 -2.05 5.67 86.30 0.49 -1.56 16 8 N -0.51 19.39 1.74 -517.93 -0.90 18.49 16 9 H 0.43 -13.71 8.50 -89.70 -0.76 -14.47 16 10 H 0.45 -19.43 8.52 -89.69 -0.76 -20.20 16 11 C 0.04 -1.54 5.17 85.56 0.44 -1.10 16 12 C -0.13 4.76 5.38 -19.65 -0.11 4.65 16 13 C -0.03 1.15 9.66 22.24 0.21 1.37 16 14 C -0.10 3.58 10.04 22.33 0.22 3.80 16 15 C -0.05 1.64 10.03 22.24 0.22 1.86 16 16 C -0.13 3.37 9.86 22.48 0.22 3.59 16 17 C 0.21 -5.44 8.80 22.82 0.20 -5.24 16 18 O -0.63 -1.68 17.89 -127.47 -2.28 -3.96 16 19 O -0.63 2.99 16.81 -127.47 -2.14 0.85 16 20 C -0.13 -0.68 7.27 29.37 0.21 -0.47 16 21 O -0.33 1.72 10.70 -148.98 -1.59 0.13 16 22 C 0.16 2.05 3.28 31.18 0.10 2.15 16 23 C -0.10 -1.44 4.87 -19.87 -0.10 -1.54 16 24 C -0.11 -0.66 8.20 22.27 0.18 -0.48 16 25 C -0.13 -0.67 10.05 22.27 0.22 -0.45 16 26 C -0.13 -1.19 10.05 22.27 0.22 -0.97 16 27 C -0.14 -2.20 10.05 22.27 0.22 -1.97 16 28 C -0.11 -2.33 8.96 22.27 0.20 -2.13 16 29 H 0.10 0.79 7.89 -2.39 -0.02 0.77 16 30 H 0.08 0.31 5.30 -2.39 -0.01 0.29 16 31 H 0.20 -8.21 8.14 -2.39 -0.02 -8.23 16 32 H 0.17 -5.45 8.14 -2.39 -0.02 -5.47 16 33 H 0.21 -11.48 7.94 -2.39 -0.02 -11.50 16 34 H 0.15 -5.79 4.90 -2.39 -0.01 -5.80 16 35 H 0.22 -10.90 8.00 -2.91 -0.02 -10.92 16 36 H 0.19 -7.30 8.06 -2.91 -0.02 -7.32 16 37 H 0.18 -6.03 8.06 -2.91 -0.02 -6.06 16 38 H 0.16 -3.83 8.06 -2.91 -0.02 -3.85 16 39 H 0.33 -2.25 8.81 -74.06 -0.65 -2.90 16 40 H 0.33 -5.72 6.72 -74.06 -0.50 -6.21 16 41 H 0.08 0.39 8.10 -2.38 -0.02 0.37 16 42 H 0.11 0.60 7.88 -2.39 -0.02 0.58 16 43 H 0.08 1.41 8.09 -2.39 -0.02 1.39 16 44 H 0.15 -0.62 5.89 -2.91 -0.02 -0.64 16 45 H 0.16 -0.45 8.06 -2.91 -0.02 -0.48 16 46 H 0.14 0.54 8.06 -2.91 -0.02 0.51 16 47 H 0.13 1.64 8.06 -2.91 -0.02 1.61 16 48 H 0.10 2.43 8.06 -2.91 -0.02 2.40 16 Total: 0.00 -132.38 397.07 -5.46 -137.84 By element: Atomic # 1 Polarization: -93.08 SS G_CDS: -3.04 Total: -96.12 kcal Atomic # 6 Polarization: 14.33 SS G_CDS: 3.84 Total: 18.18 kcal Atomic # 7 Polarization: 19.39 SS G_CDS: -0.90 Total: 18.49 kcal Atomic # 8 Polarization: -73.03 SS G_CDS: -5.36 Total: -78.39 kcal Total: -132.38 -5.46 -137.84 kcal The number of atoms in the molecule is 48 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. REAL300018574246.mol2 49 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 260.459 kcal (2) G-P(sol) polarization free energy of solvation -132.384 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 128.076 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.457 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -137.841 kcal (6) G-S(sol) free energy of system = (1) + (5) 122.619 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.75 seconds