Wall clock time and date at job start Fri Jan 17 2020 01:16:57 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 1.22294 * 1 3 3 O 1.22290 * 120.00191 * 2 1 4 4 C 1.47538 * 119.99677 * 180.02562 * 2 1 3 5 5 C 1.39708 * 120.15778 * 55.71844 * 4 2 1 6 6 C 1.37946 * 119.83482 * 180.27673 * 5 4 2 7 7 C 1.38358 * 120.15709 * 359.72414 * 6 5 4 8 8 C 1.38398 * 120.32477 * 359.97438 * 7 6 5 9 9 C 1.37899 * 120.16163 * 0.02562 * 8 7 6 10 10 C 1.50702 * 120.08153 * 180.02562 * 9 8 7 11 11 H 1.08999 * 112.84697 * 186.20327 * 10 9 8 12 12 C 1.54047 * 113.62209 * 317.51512 * 10 9 8 13 13 C 1.53785 * 86.98616 * 139.97833 * 12 10 9 14 14 H 1.08998 * 113.61156 * 219.98109 * 13 12 10 15 15 N 1.46896 * 113.61142 * 89.15960 * 13 12 10 16 16 H 1.00892 * 109.47699 * 325.86285 * 15 13 12 17 17 H 1.00904 * 109.47080 * 205.86354 * 15 13 12 18 18 C 1.46901 * 109.47010 * 85.86832 * 15 13 12 19 19 C 1.50698 * 109.47393 * 179.97438 * 18 15 13 20 20 C 1.37950 * 120.06528 * 259.99670 * 19 18 15 21 21 C 1.38386 * 120.12398 * 179.97438 * 20 19 18 22 22 C 1.38347 * 120.24956 * 0.02562 * 21 20 19 23 23 C 1.38006 * 120.11586 * 359.97438 * 22 21 20 24 24 C 1.39367 * 119.87771 * 359.76563 * 23 22 21 25 Xx 1.56996 * 120.12376 * 180.23009 * 24 23 22 26 25 O 1.41999 * 120.00564 * 180.27458 * 25 24 23 27 26 O 1.41998 * 119.99802 * 0.27935 * 25 24 23 28 27 C 1.53779 * 113.61468 * 55.01396 * 10 9 8 29 28 H 1.08001 * 120.08232 * 0.02562 * 5 4 2 30 29 H 1.07999 * 119.91840 * 179.70534 * 6 5 4 31 30 H 1.08007 * 119.83602 * 180.02562 * 7 6 5 32 31 H 1.08002 * 119.92215 * 180.02562 * 8 7 6 33 32 H 1.09004 * 113.61116 * 25.47282 * 12 10 9 34 33 H 1.08999 * 113.69909 * 254.49579 * 12 10 9 35 34 H 1.09005 * 109.47132 * 299.99785 * 18 15 13 36 35 H 1.08997 * 109.47370 * 59.99693 * 18 15 13 37 36 H 1.08005 * 119.93757 * 359.97438 * 20 19 18 38 37 H 1.08007 * 119.87954 * 179.97438 * 21 20 19 39 38 H 1.07996 * 119.94300 * 179.97438 * 22 21 20 40 39 H 1.07999 * 120.05754 * 180.02562 * 23 22 21 41 40 H 0.96692 * 114.00491 * 179.97438 * 26 25 24 42 41 H 0.96704 * 114.00630 * 179.97438 * 27 25 24 43 42 H 1.08999 * 113.62189 * 105.46718 * 28 10 9 44 43 H 1.09009 * 113.61313 * 334.56291 * 28 10 9 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 1.2229 0.0000 0.0000 3 8 1.8344 1.0590 0.0000 4 6 1.9606 -1.2778 -0.0006 5 6 1.7222 -2.2253 -0.9991 6 6 2.4115 -3.4202 -0.9900 7 6 3.3411 -3.6788 0.0016 8 6 3.5869 -2.7422 0.9904 9 6 2.9054 -1.5434 0.9941 10 6 3.1750 -0.5245 2.0713 11 1 2.4992 0.3294 2.0248 12 6 3.3050 -1.1350 3.4797 13 6 4.4559 -0.1426 3.7151 14 1 5.2956 -0.5699 4.2632 15 7 4.0168 1.1490 4.2601 16 1 3.1093 1.3812 3.8853 17 1 4.6798 1.8651 4.0037 18 6 3.9339 1.0600 5.7241 19 6 3.4841 2.3851 6.2833 20 6 4.4081 3.2598 6.8162 21 6 3.9965 4.4772 7.3296 22 6 2.6573 4.8240 7.3121 23 6 1.7243 3.9566 6.7814 24 6 2.1339 2.7316 6.2581 25 8 1.4975 0.4927 5.1209 26 8 -0.2965 2.0984 5.6234 27 6 4.6569 -0.1315 2.1906 28 1 0.9971 -2.0246 -1.7740 29 1 2.2248 -4.1556 -1.7585 30 1 3.8781 -4.6159 0.0035 31 1 4.3143 -2.9507 1.7611 32 1 3.6217 -2.1780 3.4759 33 1 2.4381 -0.9572 4.1160 34 1 3.2177 0.2864 6.0011 35 1 4.9143 0.8092 6.1290 36 1 5.4548 2.9941 6.8328 37 1 4.7233 5.1589 7.7462 38 1 2.3414 5.7752 7.7144 39 1 0.6791 4.2284 6.7679 40 1 0.7770 -0.0471 4.7682 41 1 -0.8696 1.4269 5.2288 42 1 4.8807 0.8559 1.7868 43 1 5.3426 -0.9006 1.8350 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=WATER REAL300018605230.mol2 44 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 01:16:57 Heat of formation + Delta-G solvation = 113.930825 kcal Electronic energy + Delta-G solvation = -28482.687026 eV Core-core repulsion = 24424.405565 eV Total energy + Delta-G solvation = -4058.281461 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 314.158 amu Computer time = 1.25 seconds Orbital eigenvalues (eV) -42.67681 -41.07606 -40.29979 -38.82176 -37.31889 -35.01321 -33.49322 -33.23990 -32.53959 -32.18382 -31.84057 -31.61888 -27.78610 -26.83214 -26.21661 -24.54474 -24.06991 -23.14909 -22.74494 -20.70526 -20.57835 -19.68168 -18.45867 -17.84363 -17.44870 -17.01479 -16.84238 -16.78491 -16.51908 -16.07402 -15.97838 -15.76893 -15.26256 -15.13169 -15.01768 -14.89436 -14.74033 -14.54974 -14.39580 -14.10223 -13.71144 -13.54404 -13.19742 -13.08255 -12.96470 -12.75856 -12.42648 -12.02126 -11.80206 -11.44798 -11.35348 -11.10116 -10.78516 -10.76162 -10.57944 -10.39037 -10.10492 -9.81706 -9.77120 -9.52455 -6.59318 -2.99418 -0.82973 -0.47366 0.32260 0.41566 1.06575 1.97908 2.37845 2.61393 2.70067 2.71215 2.95302 3.09579 3.14313 3.24027 3.42828 3.57393 3.63824 3.69480 3.80511 3.89737 3.98050 4.03205 4.03831 4.16205 4.25090 4.29753 4.40897 4.46588 4.47797 4.53389 4.58349 4.65900 4.67864 4.80272 4.83127 4.88757 4.95276 4.99969 5.02096 5.16249 5.18495 5.23404 5.48677 5.55772 5.76966 6.11207 6.11971 6.44509 7.77662 8.15226 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.742 6.742 2 C 0.511 3.489 3 O -0.714 6.714 4 C -0.169 4.169 5 C -0.132 4.132 6 C -0.132 4.132 7 C -0.116 4.116 8 C -0.111 4.111 9 C -0.059 4.059 10 C -0.114 4.114 11 H 0.060 0.940 12 C -0.137 4.137 13 C 0.045 3.955 14 H 0.224 0.776 15 N -0.492 5.492 16 H 0.420 0.580 17 H 0.445 0.555 18 C 0.049 3.951 19 C -0.122 4.122 20 C -0.019 4.019 21 C -0.087 4.087 22 C -0.040 4.040 23 C -0.140 4.140 24 C 0.315 3.685 25 O -0.681 6.681 26 O -0.790 6.790 27 C -0.120 4.120 28 H 0.084 0.916 29 H 0.140 0.860 30 H 0.164 0.836 31 H 0.181 0.819 32 H 0.137 0.863 33 H 0.092 0.908 34 H 0.140 0.860 35 H 0.219 0.781 36 H 0.245 0.755 37 H 0.208 0.792 38 H 0.192 0.808 39 H 0.152 0.848 40 H 0.342 0.658 41 H 0.322 0.678 42 H 0.090 0.910 43 H 0.139 0.861 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 28.986 5.552 27.457 40.310 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 -0.661 6.661 2 C 0.350 3.650 3 O -0.632 6.632 4 C -0.171 4.171 5 C -0.150 4.150 6 C -0.150 4.150 7 C -0.133 4.133 8 C -0.128 4.128 9 C -0.059 4.059 10 C -0.132 4.132 11 H 0.079 0.921 12 C -0.173 4.173 13 C -0.058 4.058 14 H 0.240 0.760 15 N 0.013 4.987 16 H 0.253 0.747 17 H 0.282 0.718 18 C -0.071 4.071 19 C -0.123 4.123 20 C -0.036 4.036 21 C -0.104 4.104 22 C -0.057 4.057 23 C -0.157 4.157 24 C 0.308 3.692 25 O -0.515 6.515 26 O -0.619 6.619 27 C -0.158 4.158 28 H 0.103 0.897 29 H 0.157 0.843 30 H 0.182 0.818 31 H 0.199 0.801 32 H 0.155 0.845 33 H 0.110 0.890 34 H 0.158 0.842 35 H 0.236 0.764 36 H 0.261 0.739 37 H 0.225 0.775 38 H 0.209 0.791 39 H 0.169 0.831 40 H 0.181 0.819 41 H 0.155 0.845 42 H 0.108 0.892 43 H 0.157 0.843 Dipole moment (debyes) X Y Z Total from point charges 29.855 6.609 28.207 41.601 hybrid contribution -4.248 -0.800 -2.380 4.934 sum 25.608 5.809 25.827 36.832 Atomic orbital electron populations 1.90736 1.20509 1.91591 1.63257 1.17425 0.85436 0.87098 0.74992 1.90606 1.74026 1.35802 1.62760 1.21873 0.99196 0.97806 0.98266 1.21278 0.99985 0.95234 0.98550 1.21342 0.97413 0.95487 1.00789 1.21668 0.97124 1.00786 0.93763 1.21330 1.00114 0.91493 0.99909 1.19967 0.94019 0.96798 0.95128 1.22015 1.00102 0.96989 0.94112 0.92128 1.24040 0.98432 1.01559 0.93267 1.24106 1.01561 0.82456 0.97636 0.75986 1.44158 1.21704 1.17458 1.15417 0.74670 0.71812 1.22839 1.12197 0.95517 0.76563 1.20761 0.83863 1.00800 1.06891 1.22397 1.00199 0.89551 0.91452 1.22509 0.95802 0.97529 0.94582 1.22042 0.91109 0.98398 0.94194 1.22163 1.05136 0.90054 0.98389 1.29236 0.66577 0.74587 0.98787 1.92904 1.29533 1.43758 1.85333 1.93352 1.39889 1.43447 1.85224 1.23545 0.93992 1.05691 0.92538 0.89731 0.84253 0.81829 0.80145 0.84483 0.89003 0.84221 0.76380 0.73855 0.77549 0.79102 0.83076 0.81932 0.84500 0.89167 0.84279 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.74 -42.69 17.99 17.80 0.32 -42.37 16 2 C 0.51 24.10 6.53 70.28 0.46 24.56 16 3 O -0.71 -34.62 16.56 17.81 0.29 -34.33 16 4 C -0.17 -5.39 5.72 -20.11 -0.12 -5.51 16 5 C -0.13 -3.78 9.78 22.56 0.22 -3.56 16 6 C -0.13 -2.12 10.03 22.23 0.22 -1.90 16 7 C -0.12 -0.81 10.04 22.34 0.22 -0.59 16 8 C -0.11 -0.46 8.44 22.23 0.19 -0.27 16 9 C -0.06 -0.86 5.33 -19.58 -0.10 -0.97 16 10 C -0.11 -0.34 3.23 -10.92 -0.04 -0.38 16 11 H 0.06 0.96 5.60 -2.39 -0.01 0.94 16 12 C -0.14 1.70 7.02 31.21 0.22 1.92 16 13 C 0.04 -1.25 3.85 45.44 0.18 -1.07 16 14 H 0.22 -9.17 8.06 -2.39 -0.02 -9.19 16 15 N -0.49 15.13 1.63 -492.86 -0.80 14.33 16 16 H 0.42 -7.75 6.07 -89.70 -0.54 -8.30 16 17 H 0.45 -18.14 8.70 -89.69 -0.78 -18.92 16 18 C 0.05 -1.68 4.59 85.56 0.39 -1.28 16 19 C -0.12 3.54 5.38 -19.65 -0.11 3.43 16 20 C -0.02 0.72 9.66 22.24 0.21 0.93 16 21 C -0.09 2.91 10.04 22.33 0.22 3.14 16 22 C -0.04 1.00 10.04 22.24 0.22 1.22 16 23 C -0.14 1.93 9.75 22.49 0.22 2.15 16 24 C 0.32 -4.09 9.76 22.83 0.22 -3.87 16 25 O -0.68 0.22 9.70 -127.47 -1.24 -1.02 16 26 O -0.79 -15.90 17.25 -127.47 -2.20 -18.10 16 27 C -0.12 1.74 7.31 31.12 0.23 1.97 16 28 H 0.08 2.79 8.06 -2.91 -0.02 2.77 16 29 H 0.14 1.48 8.06 -2.91 -0.02 1.46 16 30 H 0.16 -0.29 8.06 -2.91 -0.02 -0.32 16 31 H 0.18 -1.70 6.73 -2.91 -0.02 -1.72 16 32 H 0.14 -2.19 6.59 -2.38 -0.02 -2.21 16 33 H 0.09 -0.72 4.75 -2.39 -0.01 -0.74 16 34 H 0.14 -3.57 5.75 -2.38 -0.01 -3.59 16 35 H 0.22 -10.60 7.97 -2.39 -0.02 -10.62 16 36 H 0.25 -12.02 8.03 -2.91 -0.02 -12.05 16 37 H 0.21 -8.14 8.06 -2.91 -0.02 -8.16 16 38 H 0.19 -5.40 8.06 -2.91 -0.02 -5.42 16 39 H 0.15 -0.94 7.77 -2.91 -0.02 -0.96 16 40 H 0.34 2.30 8.50 -74.06 -0.63 1.67 16 41 H 0.32 6.77 8.90 -74.05 -0.66 6.11 16 42 H 0.09 -1.23 8.14 -2.39 -0.02 -1.25 16 43 H 0.14 -2.42 7.39 -2.38 -0.02 -2.44 16 Total: 0.00 -131.00 348.90 -3.48 -134.48 By element: Atomic # 1 Polarization: -70.00 SS G_CDS: -2.93 Total: -72.92 kcal Atomic # 6 Polarization: 16.87 SS G_CDS: 3.07 Total: 19.94 kcal Atomic # 7 Polarization: 15.13 SS G_CDS: -0.80 Total: 14.33 kcal Atomic # 8 Polarization: -93.00 SS G_CDS: -2.82 Total: -95.82 kcal Total: -131.00 -3.48 -134.48 kcal The number of atoms in the molecule is 43 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. REAL300018605230.mol2 44 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 248.407 kcal (2) G-P(sol) polarization free energy of solvation -130.998 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 117.409 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.478 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -134.476 kcal (6) G-S(sol) free energy of system = (1) + (5) 113.931 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.25 seconds