Wall clock time and date at job start Mon Jan 13 2020 19:03:19 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 1.53006 * 1 3 3 C 1.53004 * 110.43971 * 2 1 4 4 O 1.44313 * 110.39087 * 122.35927 * 2 1 3 5 Xx 1.43475 * 104.65841 * 95.12931 * 4 2 1 6 5 C 1.56993 * 127.55357 * 219.56485 * 5 4 2 7 6 C 1.52116 * 115.38119 * 248.08452 * 6 5 4 8 7 C 1.51974 * 115.35690 * 180.02562 * 6 5 4 9 8 C 1.52608 * 120.26967 * 210.05292 * 8 6 5 10 9 N 1.45545 * 110.78662 * 13.28738 * 9 8 6 11 10 C 1.34772 * 118.82599 * 140.49492 * 10 9 8 12 11 O 1.21276 * 120.00482 * 0.02562 * 11 10 9 13 12 C 1.50706 * 119.99717 * 179.97438 * 11 10 9 14 13 C 1.52995 * 109.47005 * 180.02562 * 13 11 10 15 14 C 1.50705 * 109.47197 * 180.02562 * 14 13 11 16 15 N 1.32102 * 126.53287 * 269.69301 * 15 14 13 17 16 N 1.28944 * 107.64425 * 179.86963 * 16 15 14 18 17 N 1.28790 * 108.88813 * 0.39007 * 17 16 15 19 18 N 1.28943 * 108.89604 * 359.75550 * 18 17 16 20 19 C 1.45311 * 122.34078 * 320.46958 * 10 9 8 21 20 C 1.51028 * 112.42989 * 55.18458 * 20 10 9 22 21 O 1.43470 * 104.88998 * 39.58869 * 5 4 2 23 22 C 1.44315 * 104.66052 * 320.40882 * 22 5 4 24 23 C 1.53002 * 110.39090 * 142.48441 * 23 22 5 25 24 C 1.52988 * 110.39369 * 264.75677 * 23 22 5 26 25 H 1.09002 * 109.46974 * 299.09238 * 1 2 3 27 26 H 1.09005 * 109.46667 * 59.09230 * 1 2 3 28 27 H 1.08990 * 109.46968 * 179.09056 * 1 2 3 29 28 H 1.09001 * 109.46989 * 180.90662 * 3 2 1 30 29 H 1.09001 * 109.46681 * 300.90945 * 3 2 1 31 30 H 1.09002 * 109.46660 * 60.90443 * 3 2 1 32 31 H 1.08995 * 117.53923 * 1.24271 * 7 6 5 33 32 H 1.09004 * 117.54290 * 146.50751 * 7 6 5 34 33 H 1.08998 * 117.35322 * 358.95258 * 8 6 5 35 34 H 1.08998 * 109.21334 * 133.61915 * 9 8 6 36 35 H 1.09000 * 109.21425 * 252.94960 * 9 8 6 37 36 H 1.08997 * 109.47142 * 300.00479 * 13 11 10 38 37 H 1.08999 * 109.47029 * 60.00201 * 13 11 10 39 38 H 1.09006 * 109.47199 * 299.99585 * 14 13 11 40 39 H 1.08999 * 109.47606 * 60.00492 * 14 13 11 41 40 H 1.08997 * 108.97717 * 176.54081 * 20 10 9 42 41 H 1.09000 * 108.97795 * 295.33106 * 20 10 9 43 42 H 1.09000 * 109.89107 * 197.73519 * 21 20 10 44 43 H 1.09001 * 107.26568 * 79.78223 * 21 20 10 45 44 H 1.08998 * 109.47520 * 61.44947 * 24 23 22 46 45 H 1.09002 * 109.47500 * 181.45770 * 24 23 22 47 46 H 1.09009 * 109.46879 * 301.45289 * 24 23 22 48 47 H 1.09001 * 109.47433 * 58.54611 * 25 23 22 49 48 H 1.08996 * 109.47467 * 178.54887 * 25 23 22 50 49 H 1.09000 * 109.47292 * 298.54805 * 25 23 22 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 1.5301 0.0000 0.0000 3 6 2.0644 1.4337 0.0000 4 8 2.0329 -0.7240 1.1426 5 6 2.0006 -3.4083 1.3927 6 6 3.2391 -4.1973 1.7895 7 6 2.3653 -4.6600 0.6119 8 6 1.5912 -5.9567 0.8318 9 7 0.3681 -5.7075 1.5803 10 6 -0.7525 -6.3711 1.2337 11 8 -0.7299 -7.1599 0.3128 12 6 -2.0335 -6.1337 1.9912 13 6 -3.1439 -7.0051 1.4009 14 6 -4.4252 -6.7673 2.1580 15 7 -4.8428 -7.4267 3.2238 16 7 -5.9773 -6.9243 3.5745 17 7 -6.2849 -5.9780 2.7568 18 7 -5.3473 -5.8634 1.8790 19 6 0.3124 -4.7691 2.6884 20 6 0.7904 -3.3900 2.3002 21 8 2.8255 -1.8653 -0.6585 22 6 2.0674 -0.7738 -1.2212 23 6 2.9732 0.1250 -2.0654 24 6 0.9107 -1.3086 -2.0676 25 1 -0.3633 0.4997 0.8980 26 1 -0.3633 0.5279 -0.8818 27 1 -0.3633 -1.0275 -0.0163 28 1 3.1541 1.4153 -0.0163 29 1 1.6966 1.9585 -0.8817 30 1 1.7230 1.9486 0.8980 31 1 4.2105 -3.7618 1.5554 32 1 3.1929 -4.7786 2.7105 33 1 2.7670 -4.5246 -0.3923 34 1 1.3377 -6.3915 -0.1350 35 1 2.2151 -6.6572 1.3870 36 1 -1.8885 -6.3917 3.0402 37 1 -2.3139 -5.0835 1.9108 38 1 -3.2892 -6.7474 0.3518 39 1 -2.8635 -8.0553 1.4817 40 1 -0.7144 -4.7066 3.0487 41 1 0.9490 -5.1341 3.4944 42 1 1.0310 -2.8155 3.1947 43 1 -0.0311 -2.8975 1.7799 44 1 3.3903 -0.4520 -2.8907 45 1 2.3918 0.9576 -2.4614 46 1 3.7830 0.5098 -1.4453 47 1 0.2669 -1.9342 -1.4493 48 1 0.3336 -0.4731 -2.4637 49 1 1.3074 -1.8998 -2.8930 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300020218537.mol2 50 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 19:03:19 Heat of formation + Delta-G solvation = 108.155093 kcal Electronic energy + Delta-G solvation = -32233.408989 eV Core-core repulsion = 27852.501688 eV Total energy + Delta-G solvation = -4380.907302 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 335.210 amu Computer time = 10.04 seconds Orbital eigenvalues (eV) -43.36485 -42.00167 -39.79329 -39.13673 -36.07779 -35.06627 -33.79184 -33.13041 -32.87967 -31.60482 -31.04206 -30.01010 -29.58551 -28.43355 -26.51914 -25.76856 -25.54937 -23.03384 -22.95134 -22.83583 -21.84884 -21.05677 -19.09655 -18.60452 -18.32640 -17.37177 -17.02578 -16.66389 -16.40874 -16.31931 -16.12016 -15.75247 -15.65564 -15.50844 -15.36002 -14.98611 -14.32795 -14.28662 -14.15557 -13.84494 -13.78006 -13.66643 -13.49628 -13.30776 -13.21103 -13.09564 -12.96874 -12.94155 -12.75095 -12.61022 -12.36889 -12.21835 -11.91963 -11.88836 -11.83597 -11.77192 -11.59072 -11.26725 -11.02488 -10.69833 -10.68043 -10.12678 -9.92348 -9.83343 -9.57764 -9.13776 -5.51620 -2.18838 1.36502 1.52593 1.96751 2.14330 2.19062 2.47285 2.73060 2.92726 3.18144 3.52046 3.59018 3.79179 3.84728 3.87753 3.96342 4.01247 4.05914 4.09220 4.13247 4.21308 4.31293 4.32985 4.36236 4.54560 4.54828 4.55404 4.57636 4.61720 4.62646 4.63420 4.68841 4.70800 4.71184 4.72857 4.75367 4.79332 4.96300 4.97160 5.03682 5.07623 5.14163 5.27665 5.36068 5.41580 5.57992 5.63581 5.92132 5.95368 6.06178 6.29342 6.61886 6.91208 9.02928 Molecular weight = 335.21amu Principal moments of inertia in cm(-1) A = 0.013071 B = 0.003061 C = 0.002754 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2141.707421 B = 9145.291192 C =10164.966891 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.148 4.148 2 C 0.138 3.862 3 C -0.142 4.142 4 O -0.618 6.618 5 C 0.273 3.727 6 C -0.118 4.118 7 C -0.141 4.141 8 C 0.136 3.864 9 N -0.611 5.611 10 C 0.530 3.470 11 O -0.556 6.556 12 C -0.123 4.123 13 C 0.017 3.983 14 C 0.065 3.935 15 N -0.403 5.403 16 N -0.219 5.219 17 N -0.220 5.220 18 N -0.407 5.407 19 C 0.124 3.876 20 C -0.132 4.132 21 O -0.626 6.626 22 C 0.140 3.860 23 C -0.142 4.142 24 C -0.146 4.146 25 H 0.059 0.941 26 H 0.074 0.926 27 H 0.048 0.952 28 H 0.050 0.950 29 H 0.077 0.923 30 H 0.057 0.943 31 H 0.151 0.849 32 H 0.197 0.803 33 H 0.154 0.846 34 H 0.097 0.903 35 H 0.138 0.862 36 H 0.115 0.885 37 H 0.103 0.897 38 H 0.072 0.928 39 H 0.079 0.921 40 H 0.126 0.874 41 H 0.138 0.862 42 H 0.142 0.858 43 H 0.094 0.906 44 H 0.057 0.943 45 H 0.077 0.923 46 H 0.050 0.950 47 H 0.046 0.954 48 H 0.074 0.926 49 H 0.057 0.943 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 24.943 6.988 -2.255 26.001 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 -0.205 4.205 2 C 0.081 3.919 3 C -0.199 4.199 4 O -0.558 6.558 5 C 0.269 3.731 6 C -0.152 4.152 7 C -0.160 4.160 8 C 0.014 3.986 9 N -0.343 5.343 10 C 0.320 3.680 11 O -0.433 6.433 12 C -0.164 4.164 13 C -0.024 4.024 14 C -0.218 4.218 15 N -0.267 5.267 16 N -0.211 5.211 17 N -0.212 5.212 18 N -0.271 5.271 19 C 0.001 3.999 20 C -0.170 4.170 21 O -0.566 6.566 22 C 0.083 3.917 23 C -0.199 4.199 24 C -0.204 4.204 25 H 0.078 0.922 26 H 0.092 0.908 27 H 0.067 0.933 28 H 0.069 0.931 29 H 0.096 0.904 30 H 0.076 0.924 31 H 0.168 0.832 32 H 0.214 0.786 33 H 0.171 0.829 34 H 0.115 0.885 35 H 0.155 0.845 36 H 0.133 0.867 37 H 0.121 0.879 38 H 0.090 0.910 39 H 0.098 0.902 40 H 0.144 0.856 41 H 0.155 0.845 42 H 0.160 0.840 43 H 0.112 0.888 44 H 0.076 0.924 45 H 0.095 0.905 46 H 0.069 0.931 47 H 0.065 0.935 48 H 0.093 0.907 49 H 0.076 0.924 Dipole moment (debyes) X Y Z Total from point charges 24.263 6.282 -1.790 25.126 hybrid contribution 0.212 1.012 -1.276 1.642 sum 24.474 7.293 -3.066 25.721 Atomic orbital electron populations 1.22476 0.94428 1.01527 1.02061 1.23121 0.91268 0.89585 0.87931 1.22395 1.01235 0.94308 1.01981 1.94913 1.79468 1.55132 1.26305 1.33271 1.00388 0.48812 0.90617 1.25359 0.97184 0.91614 1.01067 1.24333 1.01347 0.89222 1.01058 1.21400 0.84959 0.92491 0.99745 1.47471 1.09689 1.42721 1.34457 1.20735 0.84972 0.79497 0.82837 1.90715 1.85351 1.36549 1.30716 1.21574 0.90815 1.02413 1.01615 1.19189 0.85905 1.00512 0.96801 1.26082 1.01041 0.96741 0.97912 1.74576 1.08335 1.28151 1.15646 1.77911 1.09507 1.09273 1.24412 1.77920 1.22859 1.17231 1.03223 1.74597 1.02470 1.25581 1.24438 1.21648 1.07056 0.82528 0.88660 1.21947 0.94664 1.00374 0.99989 1.94891 1.68745 1.43929 1.49031 1.23095 0.92037 0.90937 0.85658 1.22392 0.99491 0.99619 0.98366 1.22453 0.98151 1.01159 0.98599 0.92239 0.90761 0.93309 0.93069 0.90417 0.92373 0.83188 0.78613 0.82885 0.88500 0.84494 0.86688 0.87925 0.90977 0.90222 0.85618 0.84467 0.83996 0.88805 0.92394 0.90455 0.93072 0.93541 0.90704 0.92425 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 113. 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 -0.15 -3.85 7.80 71.98 0.56 -3.28 16 2 C 0.14 4.20 1.57 -10.37 -0.02 4.18 16 3 C -0.14 -3.67 7.79 71.98 0.56 -3.11 16 4 O -0.62 -22.40 14.19 -125.78 -1.78 -24.19 16 5 C 0.27 3.91 6.33 -11.99 -0.08 3.83 16 6 C -0.12 -0.51 9.76 30.56 0.30 -0.21 16 7 C -0.14 -1.40 6.14 -11.00 -0.07 -1.47 16 8 C 0.14 1.24 6.22 86.43 0.54 1.77 16 9 N -0.61 -7.67 3.02 -831.72 -2.51 -10.18 16 10 C 0.53 11.90 7.63 87.66 0.67 12.57 16 11 O -0.56 -16.70 15.29 -3.02 -0.05 -16.75 16 12 C -0.12 -3.27 3.95 29.85 0.12 -3.16 16 13 C 0.02 0.65 5.13 29.85 0.15 0.81 16 14 C 0.07 3.36 7.62 138.59 1.06 4.42 16 15 N -0.40 -22.89 12.43 -51.29 -0.64 -23.52 16 16 N -0.22 -13.45 13.47 37.02 0.50 -12.95 16 17 N -0.22 -13.61 13.47 37.02 0.50 -13.12 16 18 N -0.41 -23.44 12.43 -51.29 -0.64 -24.08 16 19 C 0.12 0.80 5.93 85.96 0.51 1.31 16 20 C -0.13 -1.35 5.97 29.39 0.18 -1.17 16 21 O -0.63 -22.37 13.90 -125.78 -1.75 -24.12 16 22 C 0.14 4.24 1.57 -10.38 -0.02 4.23 16 23 C -0.14 -3.62 7.79 71.98 0.56 -3.06 16 24 C -0.15 -3.83 7.79 71.98 0.56 -3.27 16 25 H 0.06 1.52 8.14 -2.39 -0.02 1.50 16 26 H 0.07 1.60 7.10 -2.38 -0.02 1.58 16 27 H 0.05 1.32 6.53 -2.39 -0.02 1.31 16 28 H 0.05 1.40 6.52 -2.39 -0.02 1.39 16 29 H 0.08 1.57 7.10 -2.39 -0.02 1.55 16 30 H 0.06 1.46 8.14 -2.39 -0.02 1.45 16 31 H 0.15 0.90 8.14 -2.39 -0.02 0.88 16 32 H 0.20 -1.08 8.12 -2.39 -0.02 -1.10 16 33 H 0.15 2.16 7.97 -2.39 -0.02 2.14 16 34 H 0.10 1.38 7.01 -2.39 -0.02 1.36 16 35 H 0.14 0.30 8.12 -2.39 -0.02 0.28 16 36 H 0.12 2.69 7.79 -2.39 -0.02 2.67 16 37 H 0.10 2.65 7.66 -2.39 -0.02 2.63 16 38 H 0.07 2.79 8.10 -2.38 -0.02 2.77 16 39 H 0.08 2.98 8.10 -2.39 -0.02 2.96 16 40 H 0.13 0.99 5.50 -2.39 -0.01 0.97 16 41 H 0.14 -0.29 8.14 -2.39 -0.02 -0.31 16 42 H 0.14 0.98 8.14 -2.39 -0.02 0.96 16 43 H 0.09 1.47 8.13 -2.39 -0.02 1.45 16 44 H 0.06 1.44 8.14 -2.39 -0.02 1.42 16 45 H 0.08 1.55 7.10 -2.39 -0.02 1.53 16 46 H 0.05 1.39 6.52 -2.38 -0.02 1.38 16 47 H 0.05 1.29 6.53 -2.39 -0.02 1.28 16 48 H 0.07 1.60 7.10 -2.39 -0.02 1.59 16 49 H 0.06 1.48 8.14 -2.39 -0.02 1.46 16 Total: -1.00 -98.17 385.15 -1.23 -99.41 By element: Atomic # 1 Polarization: 35.55 SS G_CDS: -0.45 Total: 35.10 kcal Atomic # 6 Polarization: 8.81 SS G_CDS: 5.58 Total: 14.39 kcal Atomic # 7 Polarization: -81.06 SS G_CDS: -2.79 Total: -83.84 kcal Atomic # 8 Polarization: -61.47 SS G_CDS: -3.58 Total: -65.05 kcal Total: -98.17 -1.23 -99.41 kcal The number of atoms in the molecule is 49 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. REAL300020218537.mol2 50 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 207.562 kcal (2) G-P(sol) polarization free energy of solvation -98.174 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 109.387 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.232 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.407 kcal (6) G-S(sol) free energy of system = (1) + (5) 108.155 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.04 seconds