Wall clock time and date at job start Mon Jan 13 2020 22:34:19 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 O 2 2 C 1.21926 * 1 3 3 O 1.21912 * 120.00419 * 2 1 4 4 C 1.50701 * 119.99579 * 180.02562 * 2 1 3 5 5 N 1.46502 * 109.47433 * 359.97438 * 4 2 1 6 6 C 1.35442 * 119.47156 * 89.99778 * 5 4 2 7 7 C 1.35755 * 121.23048 * 180.27989 * 6 5 4 8 8 C 1.39474 * 120.12702 * 359.45548 * 7 6 5 9 9 C 1.39335 * 118.96441 * 0.55684 * 8 7 6 10 10 C 1.47082 * 120.58808 * 179.74036 * 9 8 7 11 11 O 1.21649 * 119.99383 * 254.98955 * 10 9 8 12 12 N 1.34769 * 120.00196 * 74.99524 * 10 9 8 13 13 C 1.46889 * 120.47100 * 184.71341 * 12 10 9 14 14 C 1.52874 * 109.00696 * 235.44783 * 13 12 10 15 15 C 1.52757 * 109.16377 * 307.68548 * 14 13 12 16 16 C 1.53392 * 113.52811 * 188.80671 * 15 14 13 17 17 C 1.53843 * 86.98200 * 89.33781 * 16 15 14 18 18 C 1.53001 * 113.60652 * 139.72125 * 17 16 15 19 Xx 1.57006 * 109.46752 * 87.43469 * 18 17 16 20 19 O 1.41993 * 120.00443 * 0.02562 * 19 18 17 21 20 O 1.42004 * 119.99771 * 179.97438 * 19 18 17 22 21 C 1.53422 * 113.48225 * 286.64597 * 15 14 13 23 22 C 1.52757 * 113.00246 * 57.65992 * 15 14 13 24 23 C 1.46874 * 120.47536 * 4.98721 * 12 10 9 25 24 C 1.34659 * 119.47308 * 270.02790 * 5 4 2 26 25 O 1.21888 * 120.09932 * 359.97200 * 25 5 4 27 26 H 1.09000 * 109.47279 * 239.99971 * 4 2 1 28 27 H 1.08997 * 109.47595 * 119.99898 * 4 2 1 29 28 H 1.07995 * 119.38457 * 0.02562 * 6 5 4 30 29 H 1.07997 * 119.93355 * 179.70006 * 7 6 5 31 30 H 1.08003 * 120.51769 * 180.27014 * 8 7 6 32 31 H 1.09005 * 109.58710 * 355.27306 * 13 12 10 33 32 H 1.08999 * 109.58763 * 115.70081 * 13 12 10 34 33 H 1.08999 * 109.60587 * 187.71722 * 14 13 12 35 34 H 1.09005 * 109.40303 * 67.53347 * 14 13 12 36 35 H 1.09005 * 113.62711 * 203.86331 * 16 15 14 37 36 H 1.08996 * 113.63055 * 334.80704 * 16 15 14 38 37 H 1.09006 * 113.60168 * 270.59369 * 17 16 15 39 38 H 1.09001 * 109.47335 * 207.43149 * 18 17 16 40 39 H 1.08994 * 109.47216 * 327.44042 * 18 17 16 41 40 H 0.96700 * 114.00497 * 180.02562 * 20 19 18 42 41 H 0.96699 * 113.99724 * 179.97438 * 21 19 18 43 42 H 1.08994 * 113.63371 * 25.13505 * 22 15 14 44 43 H 1.08997 * 113.63122 * 156.10106 * 22 15 14 45 44 H 1.09000 * 109.53312 * 182.32797 * 23 15 14 46 45 H 1.09002 * 109.53380 * 62.10122 * 23 15 14 47 46 H 1.09000 * 109.58972 * 244.29878 * 24 12 10 48 47 H 1.09008 * 109.58770 * 4.72255 * 24 12 10 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0557 0.0000 4 6 1.9727 -1.3052 -0.0006 5 7 1.0206 -2.4187 -0.0005 6 6 0.5871 -2.9249 -1.1796 7 6 -0.2990 -3.9525 -1.2211 8 6 -0.7731 -4.5164 -0.0368 9 6 -0.3320 -4.0005 1.1800 10 6 -0.8132 -4.5642 2.4505 11 8 -1.6328 -3.9571 3.1135 12 7 -0.3462 -5.7532 2.8800 13 6 -0.8941 -6.3745 4.0930 14 6 0.2498 -6.6607 5.0660 15 6 1.3387 -7.4499 4.3415 16 6 2.4367 -7.9765 5.2743 17 6 1.5712 -9.2365 5.4484 18 6 2.3783 -10.5362 5.4681 19 8 2.5028 -9.9505 7.9885 20 8 3.6183 -11.9993 7.2095 21 6 0.9590 -8.9122 4.0747 22 6 1.8800 -6.7272 3.1093 23 6 0.7220 -6.4434 2.1453 24 6 0.5901 -2.9221 1.1719 25 8 0.9917 -2.4532 2.2229 26 1 2.5993 -1.3634 0.8894 27 1 2.5993 -1.3626 -0.8905 28 1 0.9500 -2.5004 -2.1039 29 1 -0.6344 -4.3367 -2.1731 30 1 -1.4748 -5.3370 -0.0626 31 1 -1.6082 -5.6964 4.5603 32 1 -1.3911 -7.3089 3.8324 33 1 -0.1235 -7.2435 5.9081 34 1 0.6619 -5.7186 5.4276 35 1 3.3850 -8.1639 4.7706 36 1 2.5496 -7.3941 6.1886 37 1 0.8593 -9.1667 6.2709 38 1 1.7555 -11.3560 5.1102 39 1 3.2496 -10.4326 4.8215 40 1 2.8369 -10.2193 8.8552 41 1 3.8608 -12.0997 8.1402 42 1 -0.1164 -9.0823 4.0246 43 1 1.4989 -9.3584 3.2395 44 1 2.6205 -7.3555 2.6143 45 1 2.3415 -5.7871 3.4115 46 1 0.3416 -7.3828 1.7442 47 1 1.0723 -5.8107 1.3296 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009850820.mol2 48 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 22:34:19 Heat of formation + Delta-G solvation = -106.059923 kcal Electronic energy + Delta-G solvation = -34041.894976 eV Core-core repulsion = 29230.316488 eV Total energy + Delta-G solvation = -4811.578489 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 350.175 amu Computer time = 1.68 seconds Orbital eigenvalues (eV) -42.60896 -41.86221 -40.36377 -39.52755 -38.04848 -37.13342 -35.55734 -35.03486 -32.99098 -32.69615 -32.37842 -32.17957 -30.98869 -29.29743 -28.78963 -26.96491 -26.10136 -24.74262 -24.19885 -23.83262 -21.95294 -21.10279 -20.59668 -19.31595 -18.62395 -18.38823 -17.97935 -17.50062 -17.24395 -16.77140 -16.70802 -16.12636 -15.95991 -15.83049 -15.65817 -15.62202 -15.46132 -15.35393 -15.16580 -14.89789 -14.81747 -14.75401 -14.12895 -14.06435 -13.49540 -13.46847 -13.40782 -13.26112 -13.08236 -13.05276 -13.00701 -12.40078 -12.32457 -12.22283 -11.51955 -11.48190 -11.43072 -11.23363 -11.09804 -10.94053 -10.88370 -10.82558 -10.62530 -10.50572 -9.91302 -9.85615 -9.65307 -8.92241 -6.32251 -1.81704 -0.31387 0.88871 1.24179 1.82428 2.03096 2.60457 2.73599 2.86011 3.11603 3.19166 3.40319 3.49255 3.57669 3.71010 3.72945 3.80081 3.87035 3.92757 3.94769 4.06105 4.08861 4.11370 4.24125 4.33676 4.37027 4.43104 4.46664 4.56994 4.62546 4.66906 4.73290 4.80720 4.83002 4.87225 4.95045 4.99539 5.05834 5.09570 5.11436 5.17114 5.34525 5.37954 5.59047 5.63431 6.06284 6.30718 6.59741 6.78263 6.95389 7.10839 7.73853 8.02175 Molecular weight = 350.18amu Principal moments of inertia in cm(-1) A = 0.018720 B = 0.002476 C = 0.002425 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1495.406544 B =11306.078601 C =11542.396376 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.718 6.718 2 C 0.465 3.535 3 O -0.731 6.731 4 C 0.039 3.961 5 N -0.463 5.463 6 C 0.156 3.844 7 C -0.227 4.227 8 C 0.058 3.942 9 C -0.308 4.308 10 C 0.587 3.413 11 O -0.593 6.593 12 N -0.597 5.597 13 C 0.111 3.889 14 C -0.112 4.112 15 C -0.077 4.077 16 C -0.132 4.132 17 C -0.167 4.167 18 C 0.401 3.599 19 O -0.753 6.753 20 O -0.799 6.799 21 C -0.065 4.065 22 C -0.117 4.117 23 C 0.103 3.897 24 C 0.512 3.488 25 O -0.616 6.616 26 H 0.090 0.910 27 H 0.148 0.852 28 H 0.195 0.805 29 H 0.208 0.792 30 H 0.183 0.817 31 H 0.056 0.944 32 H 0.117 0.883 33 H 0.095 0.905 34 H 0.029 0.971 35 H 0.117 0.883 36 H 0.046 0.954 37 H 0.124 0.876 38 H 0.190 0.810 39 H 0.181 0.819 40 H 0.323 0.677 41 H 0.322 0.678 42 H 0.119 0.881 43 H 0.150 0.850 44 H 0.124 0.876 45 H 0.028 0.972 46 H 0.126 0.874 47 H 0.073 0.927 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.251 -33.467 -6.654 34.123 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 -0.635 6.635 2 C 0.303 3.697 3 O -0.649 6.649 4 C -0.085 4.085 5 N -0.168 5.168 6 C 0.026 3.974 7 C -0.248 4.248 8 C 0.035 3.965 9 C -0.315 4.315 10 C 0.375 3.625 11 O -0.473 6.473 12 N -0.329 5.329 13 C -0.011 4.011 14 C -0.150 4.150 15 C -0.078 4.078 16 C -0.169 4.169 17 C -0.185 4.185 18 C 0.363 3.637 19 O -0.585 6.585 20 O -0.631 6.631 21 C -0.101 4.101 22 C -0.155 4.155 23 C -0.018 4.018 24 C 0.317 3.683 25 O -0.503 6.503 26 H 0.108 0.892 27 H 0.166 0.834 28 H 0.212 0.788 29 H 0.225 0.775 30 H 0.201 0.799 31 H 0.075 0.925 32 H 0.135 0.865 33 H 0.113 0.887 34 H 0.048 0.952 35 H 0.135 0.865 36 H 0.065 0.935 37 H 0.142 0.858 38 H 0.207 0.793 39 H 0.199 0.801 40 H 0.156 0.844 41 H 0.156 0.844 42 H 0.137 0.863 43 H 0.168 0.832 44 H 0.142 0.858 45 H 0.047 0.953 46 H 0.144 0.856 47 H 0.092 0.908 Dipole moment (debyes) X Y Z Total from point charges -0.550 -32.147 -7.108 32.928 hybrid contribution 0.866 1.242 2.819 3.200 sum 0.316 -30.906 -4.289 31.203 Atomic orbital electron populations 1.90648 1.19531 1.91139 1.62205 1.19277 0.86582 0.88269 0.75614 1.90638 1.74346 1.36167 1.63743 1.22897 0.92769 0.86680 1.06188 1.45174 1.36483 1.27372 1.07745 1.23062 0.92880 0.92220 0.89282 1.21133 1.02372 1.00346 1.00986 1.22240 0.90783 0.94599 0.88912 1.20517 1.10361 1.04160 0.96464 1.17858 0.79841 0.80579 0.84195 1.90743 1.37163 1.61015 1.58404 1.48059 1.38121 1.19365 1.27351 1.21654 0.95948 0.98899 0.84587 1.21621 0.95665 0.99555 0.98190 1.21376 0.95647 0.95121 0.95622 1.23309 0.98357 0.95714 0.99533 1.24035 1.00309 0.92301 1.01841 1.33031 1.00430 0.99690 0.30562 1.93415 1.79726 1.56176 1.29152 1.93354 1.83559 1.61932 1.24255 1.23385 1.04247 0.91635 0.90831 1.21919 0.97893 1.00424 0.95285 1.22091 0.86605 0.98766 0.94299 1.17320 0.83524 0.84646 0.82829 1.90841 1.62301 1.65090 1.32101 0.89176 0.83436 0.78833 0.77497 0.79930 0.92531 0.86489 0.88699 0.95236 0.86464 0.93540 0.85797 0.79284 0.80144 0.84390 0.84442 0.86254 0.83227 0.85773 0.95308 0.85628 0.90847 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -52.39 17.33 19.04 0.33 -52.06 16 2 C 0.46 30.74 8.12 71.24 0.58 31.32 16 3 O -0.73 -53.39 18.00 19.08 0.34 -53.05 16 4 C 0.04 1.85 5.88 85.63 0.50 2.35 16 5 N -0.46 -19.26 2.06 -653.77 -1.35 -20.61 16 6 C 0.16 4.28 10.25 83.56 0.86 5.14 16 7 C -0.23 -4.22 9.99 21.99 0.22 -4.00 16 8 C 0.06 1.26 9.41 22.83 0.21 1.47 16 9 C -0.31 -11.00 3.84 -19.79 -0.08 -11.08 16 10 C 0.59 21.55 6.69 86.56 0.58 22.13 16 11 O -0.59 -28.66 16.50 -4.19 -0.07 -28.73 16 12 N -0.60 -13.66 2.95 -823.74 -2.43 -16.09 16 13 C 0.11 2.01 6.27 86.26 0.54 2.55 16 14 C -0.11 -1.75 5.18 30.47 0.16 -1.60 16 15 C -0.08 -0.55 0.76 -52.07 -0.04 -0.59 16 16 C -0.13 -1.01 6.78 31.01 0.21 -0.80 16 17 C -0.17 -0.29 2.96 -10.22 -0.03 -0.32 16 18 C 0.40 -0.12 9.53 71.98 0.69 0.57 16 19 O -0.75 -22.27 16.53 -127.47 -2.11 -24.38 16 20 O -0.80 -24.40 17.78 -127.47 -2.27 -26.67 16 21 C -0.06 0.32 6.41 31.02 0.20 0.52 16 22 C -0.12 -1.18 5.25 30.62 0.16 -1.02 16 23 C 0.10 1.25 6.10 86.42 0.53 1.78 16 24 C 0.51 24.09 7.43 85.16 0.63 24.72 16 25 O -0.62 -36.22 16.10 -4.95 -0.08 -36.30 16 26 H 0.09 4.51 7.38 -2.39 -0.02 4.49 16 27 H 0.15 5.29 8.00 -2.39 -0.02 5.27 16 28 H 0.19 3.81 8.02 -2.91 -0.02 3.78 16 29 H 0.21 1.47 8.06 -2.91 -0.02 1.45 16 30 H 0.18 2.16 8.06 -2.91 -0.02 2.13 16 31 H 0.06 1.50 6.97 -2.38 -0.02 1.49 16 32 H 0.12 0.96 7.41 -2.39 -0.02 0.94 16 33 H 0.09 1.17 7.30 -2.39 -0.02 1.15 16 34 H 0.03 0.74 8.14 -2.38 -0.02 0.72 16 35 H 0.12 0.34 7.85 -2.38 -0.02 0.32 16 36 H 0.05 0.78 8.09 -2.39 -0.02 0.76 16 37 H 0.12 0.96 7.19 -2.38 -0.02 0.94 16 38 H 0.19 -1.96 8.14 -2.39 -0.02 -1.98 16 39 H 0.18 -1.57 7.84 -2.39 -0.02 -1.59 16 40 H 0.32 9.31 8.90 -74.06 -0.66 8.65 16 41 H 0.32 9.43 8.90 -74.06 -0.66 8.77 16 42 H 0.12 -0.86 7.33 -2.39 -0.02 -0.88 16 43 H 0.15 -2.05 8.03 -2.39 -0.02 -2.07 16 44 H 0.12 0.15 8.12 -2.39 -0.02 0.13 16 45 H 0.03 0.59 8.14 -2.39 -0.02 0.57 16 46 H 0.13 0.17 8.05 -2.39 -0.02 0.15 16 47 H 0.07 1.17 6.05 -2.38 -0.01 1.16 16 Total: -1.00 -144.99 390.10 -3.41 -148.39 By element: Atomic # 1 Polarization: 38.06 SS G_CDS: -1.70 Total: 36.36 kcal Atomic # 6 Polarization: 67.21 SS G_CDS: 5.92 Total: 73.13 kcal Atomic # 7 Polarization: -32.92 SS G_CDS: -3.78 Total: -36.70 kcal Atomic # 8 Polarization: -217.33 SS G_CDS: -3.85 Total: -221.18 kcal Total: -144.99 -3.41 -148.39 kcal The number of atoms in the molecule is 47 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. REAL300009850820.mol2 48 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 42.335 kcal (2) G-P(sol) polarization free energy of solvation -144.988 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -102.654 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.406 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -148.394 kcal (6) G-S(sol) free energy of system = (1) + (5) -106.060 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.68 seconds