Wall clock time and date at job start Mon Jan 13 2020 20:59:38 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 C 1.52997 * 1 3 3 C 1.52992 * 110.35346 * 2 1 4 4 O 1.44324 * 110.39408 * 122.30045 * 2 1 3 5 Xx 1.43473 * 104.66088 * 142.47972 * 4 2 1 6 5 C 1.56994 * 127.55151 * 140.39312 * 5 4 2 7 6 C 1.52118 * 114.57436 * 111.25019 * 6 5 4 8 7 C 1.51971 * 115.35488 * 179.06847 * 6 5 4 9 8 C 1.52605 * 120.26882 * 150.90539 * 8 6 5 10 9 N 1.45538 * 110.78910 * 346.72012 * 9 8 6 11 10 C 1.34776 * 118.82904 * 219.80195 * 10 9 8 12 11 O 1.21282 * 119.99997 * 359.72800 * 11 10 9 13 12 C 1.50704 * 120.00199 * 179.72737 * 11 10 9 14 13 C 1.52998 * 109.47335 * 179.97438 * 13 11 10 15 14 C 1.52996 * 109.47009 * 180.02562 * 14 13 11 16 15 C 1.50707 * 109.47070 * 180.02562 * 15 14 13 17 16 N 1.32100 * 126.53443 * 269.68568 * 16 15 14 18 17 N 1.28941 * 107.64117 * 179.87467 * 17 16 15 19 18 N 1.28783 * 108.89353 * 0.39203 * 18 17 16 20 19 N 1.28941 * 108.89255 * 359.75519 * 19 18 17 21 20 C 1.45316 * 122.34039 * 39.52053 * 10 9 8 22 21 C 1.51269 * 114.34199 * 325.57817 * 6 5 4 23 22 O 1.43474 * 104.88919 * 320.65033 * 5 4 2 24 23 C 1.43956 * 104.84510 * 39.29866 * 23 5 4 25 24 C 1.53000 * 110.52709 * 217.70229 * 24 23 5 26 25 C 1.52996 * 110.21872 * 95.33842 * 24 23 5 27 26 H 1.09006 * 109.46744 * 299.15395 * 1 2 3 28 27 H 1.08998 * 109.47508 * 59.15066 * 1 2 3 29 28 H 1.08995 * 109.46982 * 179.15840 * 1 2 3 30 29 H 1.09001 * 109.47533 * 180.84777 * 3 2 1 31 30 H 1.09004 * 109.47368 * 300.84842 * 3 2 1 32 31 H 1.08997 * 109.47217 * 60.84720 * 3 2 1 33 32 H 1.08996 * 117.53985 * 213.85227 * 7 6 5 34 33 H 1.08999 * 117.53995 * 359.11237 * 7 6 5 35 34 H 1.08998 * 117.35718 * 2.01366 * 8 6 5 36 35 H 1.09006 * 109.21549 * 226.38023 * 9 8 6 37 36 H 1.08999 * 109.21266 * 107.05435 * 9 8 6 38 37 H 1.08999 * 109.46783 * 300.00324 * 13 11 10 39 38 H 1.09000 * 109.46654 * 59.99796 * 13 11 10 40 39 H 1.08999 * 109.47072 * 300.00256 * 14 13 11 41 40 H 1.09000 * 109.46910 * 60.00000 * 14 13 11 42 41 H 1.09007 * 109.47012 * 299.99621 * 15 14 13 43 42 H 1.09000 * 109.47532 * 60.00078 * 15 14 13 44 43 H 1.09001 * 108.97407 * 64.76082 * 21 10 9 45 44 H 1.09002 * 108.97243 * 183.53908 * 21 10 9 46 45 H 1.09001 * 108.78686 * 73.78427 * 22 6 5 47 46 H 1.09006 * 108.69622 * 315.52226 * 22 6 5 48 47 H 1.09006 * 109.47099 * 175.40229 * 25 24 23 49 48 H 1.08994 * 109.47540 * 295.40605 * 25 24 23 50 49 H 1.09002 * 109.47418 * 55.40782 * 25 24 23 51 50 H 1.08996 * 109.47533 * 304.77829 * 26 24 23 52 51 H 1.09006 * 109.46982 * 64.77541 * 26 24 23 53 52 H 1.09000 * 109.47440 * 184.77632 * 26 24 23 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 1.5300 0.0000 0.0000 3 6 2.0621 1.4344 0.0000 4 8 2.0329 -0.7229 1.1434 5 6 4.5597 -1.6290 1.3941 6 6 4.8412 -3.0681 1.7988 7 6 5.5976 -2.4274 0.6228 8 6 7.0857 -2.1774 0.8508 9 7 7.2942 -0.9446 1.5958 10 6 8.3186 -0.1407 1.2483 11 8 9.0501 -0.4520 0.3325 12 6 8.5550 1.1452 1.9978 13 6 9.7708 1.8630 1.4083 14 6 10.0112 3.1681 2.1697 15 6 11.2083 3.8755 1.5886 16 7 12.4656 3.7357 1.9690 17 7 13.1862 4.5065 1.2279 18 7 12.4179 5.1290 0.4028 19 7 11.1998 4.7579 0.6054 20 6 6.4335 -0.5468 2.6970 21 6 4.9758 -0.4778 2.2828 22 8 2.8274 -1.8611 -0.6588 23 6 2.0674 -0.7751 -1.2203 24 6 0.9088 -1.3110 -2.0639 25 6 2.9731 0.1227 -2.0654 26 1 -0.3633 0.5007 0.8975 27 1 -0.3634 0.5269 -0.8822 28 1 -0.3633 -1.0275 -0.0151 29 1 3.1519 1.4177 -0.0152 30 1 1.6944 1.9584 -0.8823 31 1 1.7191 1.9492 0.8975 32 1 5.3937 -3.2327 2.7238 33 1 4.0833 -3.8153 1.5633 34 1 5.3315 -2.7562 -0.3817 35 1 7.5889 -2.1034 -0.1133 36 1 7.5077 -3.0112 1.4118 37 1 7.6767 1.7844 1.9087 38 1 8.7385 0.9243 3.0493 39 1 10.6489 1.2236 1.4977 40 1 9.5877 2.0838 0.3567 41 1 9.1330 3.8078 2.0805 42 1 10.1944 2.9470 3.2211 43 1 6.5380 -1.2686 3.5071 44 1 6.7461 0.4343 3.0545 45 1 4.3555 -0.4842 3.1791 46 1 4.8070 0.4562 1.7467 47 1 0.2980 -0.4783 -2.4129 48 1 1.3049 -1.8554 -2.9210 49 1 0.2980 -1.9808 -1.4586 50 1 3.8148 0.4614 -1.4614 51 1 3.3441 -0.4393 -2.9227 52 1 2.4059 0.9855 -2.4146 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300019974260.mol2 53 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 20:59:38 Heat of formation + Delta-G solvation = 97.268550 kcal Electronic energy + Delta-G solvation = -33867.133916 eV Core-core repulsion = 29330.216920 eV Total energy + Delta-G solvation = -4536.916997 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 349.225 amu Computer time = 12.28 seconds Orbital eigenvalues (eV) -43.33602 -41.95859 -39.78084 -39.13592 -36.09607 -35.96755 -33.79655 -33.12139 -32.86767 -32.06406 -31.60238 -29.99500 -29.57199 -29.26567 -27.36691 -26.51464 -25.58755 -23.86218 -23.01842 -22.95072 -22.72948 -21.45064 -21.12558 -19.03121 -18.59413 -18.21319 -17.33734 -17.06641 -16.66165 -16.36839 -16.28925 -16.15704 -15.89812 -15.82481 -15.56050 -15.36277 -15.10710 -14.57288 -14.27866 -14.20542 -13.91977 -13.85552 -13.81756 -13.49344 -13.29549 -13.21533 -13.19053 -13.06453 -12.96049 -12.93990 -12.72807 -12.33733 -12.32853 -12.29186 -12.21588 -11.90126 -11.82683 -11.78305 -11.58063 -11.56620 -11.22671 -10.96417 -10.70263 -10.66777 -10.09541 -9.88781 -9.81477 -9.56000 -9.13343 -5.49720 -2.15611 1.44329 1.60374 1.97821 2.13916 2.22331 2.47441 2.72717 2.97251 3.28715 3.56472 3.68665 3.69586 3.80498 3.94643 3.99026 4.04679 4.06902 4.09876 4.22167 4.22629 4.31971 4.33522 4.37081 4.49006 4.53920 4.55797 4.56044 4.60820 4.62113 4.62750 4.67896 4.71034 4.71889 4.74750 4.76806 4.77806 4.84204 4.87588 4.97172 4.98700 5.00491 5.08277 5.15660 5.29925 5.37173 5.41613 5.52392 5.58361 5.64435 6.00729 6.04882 6.09023 6.31358 6.64937 7.00852 9.03591 Molecular weight = 349.23amu Principal moments of inertia in cm(-1) A = 0.013190 B = 0.002366 C = 0.002182 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2122.257196 B =11830.636350 C =12828.257205 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.143 4.143 2 C 0.138 3.862 3 C -0.146 4.146 4 O -0.616 6.616 5 C 0.279 3.721 6 C -0.120 4.120 7 C -0.149 4.149 8 C 0.137 3.863 9 N -0.613 5.613 10 C 0.514 3.486 11 O -0.574 6.574 12 C -0.130 4.130 13 C -0.085 4.085 14 C 0.001 3.999 15 C 0.063 3.937 16 N -0.411 5.411 17 N -0.224 5.224 18 N -0.225 5.225 19 N -0.413 5.413 20 C 0.122 3.878 21 C -0.132 4.132 22 O -0.633 6.633 23 C 0.143 3.857 24 C -0.143 4.143 25 C -0.146 4.146 26 H 0.060 0.940 27 H 0.075 0.925 28 H 0.047 0.953 29 H 0.051 0.949 30 H 0.071 0.929 31 H 0.063 0.937 32 H 0.200 0.800 33 H 0.146 0.854 34 H 0.146 0.854 35 H 0.085 0.915 36 H 0.133 0.867 37 H 0.132 0.868 38 H 0.145 0.855 39 H 0.040 0.960 40 H 0.033 0.967 41 H 0.093 0.907 42 H 0.099 0.901 43 H 0.139 0.861 44 H 0.148 0.852 45 H 0.145 0.855 46 H 0.103 0.897 47 H 0.077 0.923 48 H 0.055 0.945 49 H 0.048 0.952 50 H 0.047 0.953 51 H 0.053 0.947 52 H 0.075 0.925 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -24.987 -19.166 8.623 32.650 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 -0.200 4.200 2 C 0.081 3.919 3 C -0.204 4.204 4 O -0.557 6.557 5 C 0.276 3.724 6 C -0.154 4.154 7 C -0.168 4.168 8 C 0.014 3.986 9 N -0.345 5.345 10 C 0.304 3.696 11 O -0.452 6.452 12 C -0.169 4.169 13 C -0.124 4.124 14 C -0.039 4.039 15 C -0.221 4.221 16 N -0.275 5.275 17 N -0.216 5.216 18 N -0.217 5.217 19 N -0.277 5.277 20 C 0.000 4.000 21 C -0.170 4.170 22 O -0.573 6.573 23 C 0.086 3.914 24 C -0.200 4.200 25 C -0.204 4.204 26 H 0.079 0.921 27 H 0.094 0.906 28 H 0.066 0.934 29 H 0.070 0.930 30 H 0.090 0.910 31 H 0.082 0.918 32 H 0.217 0.783 33 H 0.164 0.836 34 H 0.163 0.837 35 H 0.104 0.896 36 H 0.150 0.850 37 H 0.150 0.850 38 H 0.163 0.837 39 H 0.059 0.941 40 H 0.052 0.948 41 H 0.112 0.888 42 H 0.118 0.882 43 H 0.156 0.844 44 H 0.166 0.834 45 H 0.163 0.837 46 H 0.121 0.879 47 H 0.096 0.904 48 H 0.074 0.926 49 H 0.067 0.933 50 H 0.066 0.934 51 H 0.072 0.928 52 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges -23.371 -19.205 8.113 31.318 hybrid contribution -1.215 0.062 -1.237 1.735 sum -24.586 -19.143 6.876 31.909 Atomic orbital electron populations 1.22399 0.94090 1.01549 1.01991 1.23127 0.91744 0.89225 0.87842 1.22457 1.01167 0.94575 1.02160 1.94906 1.74676 1.59936 1.26149 1.33367 0.53186 0.96233 0.89659 1.25320 0.97126 0.91935 1.01054 1.24269 0.91628 0.99943 1.00935 1.21267 0.89729 0.88101 0.99484 1.47572 1.30149 1.21856 1.34958 1.21388 0.79598 0.85657 0.82912 1.90764 1.47810 1.74822 1.31840 1.21801 0.99987 0.92694 1.02425 1.21070 0.97857 0.94918 0.98585 1.19716 0.90643 0.94366 0.99216 1.26511 0.95980 1.01366 0.98202 1.74536 1.03444 1.23024 1.26450 1.77865 1.27943 1.09514 1.06285 1.77874 0.96450 1.24515 1.22890 1.74550 1.16597 1.16900 1.19677 1.22000 0.81630 1.08127 0.88231 1.22192 0.97634 0.97124 1.00004 1.94841 1.70564 1.42239 1.49690 1.22994 0.92161 0.90607 0.85685 1.22404 0.98115 1.01150 0.98338 1.22471 0.99480 0.99880 0.98528 0.92145 0.90575 0.93387 0.92998 0.91006 0.91780 0.78335 0.83632 0.83693 0.89639 0.84958 0.85005 0.83740 0.94101 0.94820 0.88824 0.88247 0.84366 0.83395 0.83720 0.87908 0.90446 0.92610 0.93277 0.93406 0.92824 0.90660 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 106. 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 -3.40 7.78 71.98 0.56 -2.83 16 2 C 0.14 3.83 1.57 -10.38 -0.02 3.81 16 3 C -0.15 -3.26 7.79 71.98 0.56 -2.70 16 4 O -0.62 -20.43 14.20 -125.78 -1.79 -22.22 16 5 C 0.28 3.09 6.28 -11.99 -0.08 3.02 16 6 C -0.12 -0.29 9.78 30.57 0.30 0.01 16 7 C -0.15 -1.28 6.14 -10.99 -0.07 -1.35 16 8 C 0.14 1.09 6.22 86.43 0.54 1.63 16 9 N -0.61 -4.99 3.01 -830.43 -2.50 -7.49 16 10 C 0.51 9.39 7.63 87.66 0.67 10.05 16 11 O -0.57 -17.67 15.29 -3.04 -0.05 -17.72 16 12 C -0.13 -1.95 3.97 29.85 0.12 -1.83 16 13 C -0.08 -2.64 4.49 30.59 0.14 -2.50 16 14 C 0.00 0.03 5.84 29.85 0.17 0.21 16 15 C 0.06 3.37 7.62 138.59 1.06 4.42 16 16 N -0.41 -24.66 12.43 -51.29 -0.64 -25.29 16 17 N -0.22 -14.55 13.47 37.02 0.50 -14.05 16 18 N -0.23 -14.69 13.47 37.02 0.50 -14.20 16 19 N -0.41 -25.06 12.43 -51.29 -0.64 -25.70 16 20 C 0.12 -0.15 5.97 86.18 0.51 0.36 16 21 C -0.13 -0.52 6.03 29.60 0.18 -0.34 16 22 O -0.63 -21.91 13.88 -125.78 -1.75 -23.66 16 23 C 0.14 4.12 1.56 -10.38 -0.02 4.10 16 24 C -0.14 -3.56 7.79 71.98 0.56 -3.00 16 25 C -0.15 -3.64 7.78 71.98 0.56 -3.08 16 26 H 0.06 1.37 8.14 -2.38 -0.02 1.35 16 27 H 0.08 1.40 7.00 -2.39 -0.02 1.39 16 28 H 0.05 1.24 6.60 -2.39 -0.02 1.23 16 29 H 0.05 1.18 6.62 -2.39 -0.02 1.16 16 30 H 0.07 1.32 7.01 -2.38 -0.02 1.31 16 31 H 0.06 1.34 8.14 -2.39 -0.02 1.32 16 32 H 0.20 -1.59 8.12 -2.39 -0.02 -1.61 16 33 H 0.15 0.74 8.14 -2.39 -0.02 0.72 16 34 H 0.15 2.07 7.97 -2.39 -0.02 2.05 16 35 H 0.09 1.30 7.01 -2.38 -0.02 1.28 16 36 H 0.13 0.21 8.12 -2.39 -0.02 0.19 16 37 H 0.13 1.17 7.66 -2.39 -0.02 1.16 16 38 H 0.14 0.94 7.79 -2.39 -0.02 0.92 16 39 H 0.04 1.50 8.10 -2.39 -0.02 1.48 16 40 H 0.03 1.27 8.10 -2.39 -0.02 1.25 16 41 H 0.09 2.80 8.14 -2.38 -0.02 2.79 16 42 H 0.10 2.87 8.14 -2.39 -0.02 2.85 16 43 H 0.14 -1.28 8.14 -2.39 -0.02 -1.30 16 44 H 0.15 -0.69 5.50 -2.39 -0.01 -0.70 16 45 H 0.14 0.02 8.14 -2.39 -0.02 0.00 16 46 H 0.10 0.84 8.14 -2.38 -0.02 0.82 16 47 H 0.08 1.49 6.90 -2.38 -0.02 1.48 16 48 H 0.06 1.36 8.14 -2.39 -0.02 1.34 16 49 H 0.05 1.31 6.72 -2.39 -0.02 1.30 16 50 H 0.05 1.23 6.73 -2.39 -0.02 1.22 16 51 H 0.05 1.34 8.14 -2.38 -0.02 1.32 16 52 H 0.07 1.51 6.90 -2.39 -0.02 1.49 16 Total: -1.00 -111.46 406.68 -1.09 -112.55 By element: Atomic # 1 Polarization: 28.28 SS G_CDS: -0.49 Total: 27.79 kcal Atomic # 6 Polarization: 4.23 SS G_CDS: 5.75 Total: 9.98 kcal Atomic # 7 Polarization: -83.95 SS G_CDS: -2.78 Total: -86.73 kcal Atomic # 8 Polarization: -60.01 SS G_CDS: -3.58 Total: -63.59 kcal Total: -111.46 -1.09 -112.55 kcal The number of atoms in the molecule is 52 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. REAL300019974260.mol2 53 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 209.821 kcal (2) G-P(sol) polarization free energy of solvation -111.459 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 98.361 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.093 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -112.552 kcal (6) G-S(sol) free energy of system = (1) + (5) 97.269 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.28 seconds