Wall clock time and date at job start Mon Jan 13 2020 22:42:12 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21924 * 1 3 3 O 1.21920 * 120.00348 * 2 1 4 4 C 1.50706 * 119.99454 * 179.97438 * 2 1 3 5 5 C 1.54137 * 110.77758 * 115.81484 * 4 2 1 6 6 C 1.51198 * 103.98311 * 241.70014 * 5 4 2 7 7 C 1.46290 * 125.28067 * 179.89461 * 6 5 4 8 8 O 1.21720 * 120.00001 * 359.72457 * 7 6 5 9 9 N 1.34779 * 119.99777 * 179.72162 * 7 6 5 10 10 C 1.47536 * 125.65826 * 359.97438 * 9 7 6 11 11 C 1.55135 * 104.99772 * 203.94963 * 10 9 7 12 12 C 1.54014 * 101.44548 * 324.28300 * 11 10 9 13 13 C 1.52502 * 115.83847 * 163.34111 * 12 11 10 14 14 C 1.54022 * 86.67726 * 93.33923 * 13 12 11 15 15 C 1.53001 * 113.64002 * 139.08915 * 14 13 12 16 Xx 1.56998 * 109.46817 * 87.20997 * 15 14 13 17 16 O 1.42005 * 120.00400 * 359.97438 * 16 15 14 18 17 O 1.42005 * 120.00053 * 179.97438 * 16 15 14 19 18 C 1.52505 * 115.78803 * 264.87993 * 12 11 10 20 19 C 1.47333 * 125.65760 * 180.02562 * 9 7 6 21 20 N 1.29439 * 109.43550 * 359.63748 * 6 5 4 22 21 N 1.39339 * 113.99080 * 0.23747 * 21 6 5 23 22 C 1.39601 * 125.53908 * 180.02562 * 22 21 6 24 23 C 1.38966 * 120.08219 * 179.74571 * 23 22 21 25 24 C 1.38088 * 119.91831 * 179.81229 * 24 23 22 26 25 C 1.38298 * 120.08220 * 0.44784 * 25 24 23 27 26 C 1.38296 * 120.15920 * 359.78679 * 26 25 24 28 27 C 1.38092 * 120.07826 * 0.02562 * 27 26 25 29 28 H 1.09005 * 110.51981 * 238.65665 * 4 2 1 30 29 H 1.09009 * 110.63136 * 123.02570 * 5 4 2 31 30 H 1.08995 * 110.42077 * 0.27884 * 5 4 2 32 31 H 1.09001 * 110.33521 * 322.83493 * 10 9 7 33 32 H 1.09006 * 110.33501 * 85.07199 * 10 9 7 34 33 H 1.08999 * 111.03072 * 82.29209 * 11 10 9 35 34 H 1.08997 * 111.03373 * 206.18428 * 11 10 9 36 35 H 1.09001 * 113.67886 * 207.78744 * 13 12 11 37 36 H 1.08998 * 113.67372 * 338.89689 * 13 12 11 38 37 H 1.08995 * 113.57900 * 269.85671 * 14 13 12 39 38 H 1.08995 * 109.47485 * 207.20627 * 15 14 13 40 39 H 1.09002 * 109.47446 * 327.21399 * 15 14 13 41 40 H 0.96696 * 114.00387 * 180.02562 * 17 16 15 42 41 H 0.96703 * 114.00105 * 179.97438 * 18 16 15 43 42 H 1.08998 * 113.68163 * 21.06187 * 19 12 11 44 43 H 1.09002 * 113.68012 * 152.17139 * 19 12 11 45 44 H 1.09002 * 109.97824 * 297.37564 * 20 9 7 46 45 H 1.09000 * 109.97789 * 58.62277 * 20 9 7 47 46 H 1.07999 * 120.03723 * 0.02562 * 24 23 22 48 47 H 1.08004 * 119.95832 * 180.21028 * 25 24 23 49 48 H 1.07994 * 119.92034 * 179.76511 * 26 25 24 50 49 H 1.07995 * 119.96388 * 179.97438 * 27 26 25 51 50 H 1.08002 * 120.03619 * 179.97438 * 28 27 26 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 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 0.0006 5 6 2.7895 -1.4656 -1.2967 6 6 2.2080 -2.7021 -1.9440 7 6 2.6482 -3.2767 -3.2153 8 8 3.5489 -2.7499 -3.8419 9 7 2.0563 -4.3896 -3.6926 10 6 0.9586 -5.1277 -3.0392 11 6 1.0572 -6.5715 -3.5981 12 6 1.5011 -6.3079 -5.0492 13 6 2.0779 -7.5060 -5.7958 14 6 0.6511 -7.7519 -6.3212 15 6 0.6017 -8.1576 -7.7956 16 8 0.9164 -10.5049 -6.7457 17 8 0.7439 -10.3341 -9.1933 18 6 0.3834 -6.2536 -6.0854 19 6 2.3989 -5.0713 -4.9530 20 7 1.2640 -3.1764 -1.1961 21 7 1.0388 -2.4416 -0.0339 22 6 0.0829 -2.7361 0.9400 23 6 -0.0411 -1.9256 2.0619 24 6 -0.9904 -2.2179 3.0212 25 6 -1.8110 -3.3210 2.8709 26 6 -1.6871 -4.1326 1.7581 27 6 -0.7426 -3.8443 0.7928 28 1 2.6236 -1.3703 0.8725 29 1 3.8454 -1.6136 -1.0698 30 1 2.6541 -0.5971 -1.9411 31 1 1.0947 -5.1299 -1.9578 32 1 -0.0030 -4.6855 -3.2999 33 1 1.8078 -7.1493 -3.0588 34 1 0.0880 -7.0693 -3.5690 35 1 2.7906 -7.2347 -6.5747 36 1 2.4449 -8.2952 -5.1398 37 1 0.0581 -8.4065 -5.6825 38 1 -0.3538 -7.8550 -8.2239 39 1 1.4128 -7.6681 -8.3346 40 1 1.0060 -11.4518 -6.9197 41 1 0.8477 -11.2952 -9.1660 42 1 -0.5984 -6.0460 -5.6599 43 1 0.6149 -5.6267 -6.9465 44 1 2.2114 -4.4086 -5.7978 45 1 3.4466 -5.3718 -4.9411 46 1 0.6019 -1.0662 2.1817 47 1 -1.0897 -1.5864 3.8918 48 1 -2.5500 -3.5492 3.6246 49 1 -2.3293 -4.9934 1.6442 50 1 -0.6462 -4.4788 -0.0758 There are 72 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 72 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850842.mol2 51 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 22:42:12 Heat of formation + Delta-G solvation = 46.127037 kcal Electronic energy + Delta-G solvation = -36563.533822 eV Core-core repulsion = 31599.821036 eV Total energy + Delta-G solvation = -4963.712786 eV No. of doubly occupied orbitals = 72 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 373.187 amu Computer time = 1.60 seconds Orbital eigenvalues (eV) -41.47833 -40.21227 -39.06899 -38.00362 -36.68556 -36.37491 -33.05089 -32.32101 -31.93704 -31.50246 -31.29685 -30.68232 -29.97913 -29.73954 -28.62742 -27.15681 -26.77831 -24.26995 -23.52067 -22.84507 -21.87105 -21.27291 -20.71636 -19.47950 -18.70991 -18.27305 -17.33405 -16.74749 -16.50930 -16.26296 -15.75797 -15.55560 -15.36698 -15.26174 -14.77487 -14.47628 -14.39531 -14.16067 -13.90555 -13.86714 -13.76158 -13.56468 -13.32278 -13.30753 -13.05706 -12.90571 -12.87859 -12.65967 -12.58190 -12.46523 -12.32306 -12.10909 -11.73201 -11.46876 -11.31483 -11.24305 -11.17962 -11.06116 -11.00080 -10.62976 -10.28186 -10.03922 -9.97161 -9.94749 -9.27985 -8.93058 -8.84361 -8.48043 -7.86344 -7.76186 -7.66741 -6.61251 -5.30421 -1.67980 1.20023 1.89504 2.18768 2.54266 2.99914 3.14891 3.28600 3.30769 3.44806 3.65778 3.73418 3.86926 4.07172 4.29396 4.36616 4.45214 4.56662 4.69983 4.76614 4.83916 4.92079 4.95366 4.96544 5.21338 5.29165 5.33071 5.35061 5.35318 5.39897 5.47983 5.49848 5.54076 5.59601 5.68816 5.75488 5.80587 5.86848 5.90116 6.05805 6.12115 6.21341 6.29173 6.33487 6.53264 6.55804 6.83408 6.95644 7.01961 7.24316 7.27076 7.52141 7.70277 7.72361 8.01093 8.20000 10.23742 10.63110 Molecular weight = 373.19amu Principal moments of inertia in cm(-1) A = 0.012241 B = 0.002313 C = 0.002021 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2286.852173 B =12104.172230 C =13852.038409 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.666 6.666 2 C 0.493 3.507 3 O -0.684 6.684 4 C 0.036 3.964 5 C -0.078 4.078 6 C -0.006 4.006 7 C 0.622 3.378 8 O -0.529 6.529 9 N -0.610 5.610 10 C 0.099 3.901 11 C -0.112 4.112 12 C -0.094 4.094 13 C -0.113 4.113 14 C -0.168 4.168 15 C 0.387 3.613 16 O -0.712 6.712 17 O -0.738 6.738 18 C -0.091 4.091 19 C 0.127 3.873 20 N -0.174 5.174 21 N -0.424 5.424 22 C 0.247 3.753 23 C -0.133 4.133 24 C -0.087 4.087 25 C -0.171 4.171 26 C -0.094 4.094 27 C -0.170 4.170 28 H 0.086 0.914 29 H 0.092 0.908 30 H 0.100 0.900 31 H 0.101 0.899 32 H 0.073 0.927 33 H 0.086 0.914 34 H 0.090 0.910 35 H 0.096 0.904 36 H 0.093 0.907 37 H 0.146 0.854 38 H 0.138 0.862 39 H 0.138 0.862 40 H 0.326 0.674 41 H 0.326 0.674 42 H 0.102 0.898 43 H 0.101 0.899 44 H 0.074 0.926 45 H 0.079 0.921 46 H 0.123 0.877 47 H 0.120 0.880 48 H 0.114 0.886 49 H 0.117 0.883 50 H 0.122 0.878 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.621 -16.658 -7.786 18.459 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 -0.580 6.580 2 C 0.325 3.675 3 O -0.599 6.599 4 C -0.071 4.071 5 C -0.119 4.119 6 C -0.198 4.198 7 C 0.409 3.591 8 O -0.403 6.403 9 N -0.345 5.345 10 C -0.024 4.024 11 C -0.150 4.150 12 C -0.094 4.094 13 C -0.150 4.150 14 C -0.185 4.185 15 C 0.344 3.656 16 O -0.542 6.542 17 O -0.569 6.569 18 C -0.128 4.128 19 C 0.005 3.995 20 N 0.011 4.989 21 N -0.224 5.224 22 C 0.149 3.851 23 C -0.155 4.155 24 C -0.106 4.106 25 C -0.190 4.190 26 C -0.112 4.112 27 C -0.192 4.192 28 H 0.104 0.896 29 H 0.111 0.889 30 H 0.118 0.882 31 H 0.119 0.881 32 H 0.091 0.909 33 H 0.105 0.895 34 H 0.108 0.892 35 H 0.115 0.885 36 H 0.112 0.888 37 H 0.164 0.836 38 H 0.156 0.844 39 H 0.156 0.844 40 H 0.160 0.840 41 H 0.160 0.840 42 H 0.121 0.879 43 H 0.120 0.880 44 H 0.092 0.908 45 H 0.097 0.903 46 H 0.141 0.859 47 H 0.138 0.862 48 H 0.132 0.868 49 H 0.135 0.865 50 H 0.140 0.860 Dipole moment (debyes) X Y Z Total from point charges -2.113 -15.026 -7.831 17.075 hybrid contribution 0.799 -1.292 -0.209 1.533 sum -1.314 -16.317 -8.040 18.238 Atomic orbital electron populations 1.90717 1.16866 1.89565 1.60825 1.18141 0.86684 0.85252 0.77395 1.90706 1.73989 1.32608 1.62612 1.24093 0.92215 0.92783 0.98021 1.21574 0.99925 0.95621 0.94738 1.24117 0.99199 0.99830 0.96613 1.16211 0.81251 0.78757 0.82872 1.90851 1.29835 1.60649 1.58965 1.48288 1.36903 1.26487 1.22782 1.22644 0.90049 0.89804 0.99899 1.22613 1.02989 0.96838 0.92523 1.21953 0.96021 0.95745 0.95692 1.23005 0.94353 0.97216 1.00442 1.24060 1.02734 0.96822 0.94925 1.31998 1.05491 0.30072 0.98039 1.93450 1.99036 1.23871 1.37843 1.93418 1.98871 1.23052 1.41528 1.23168 1.01606 0.88567 0.99449 1.21691 0.99106 0.91847 0.86902 1.74412 1.11902 1.17823 0.94786 1.48121 1.34529 1.23881 1.15910 1.17194 0.87786 0.93696 0.86408 1.20701 1.01693 0.99533 0.93596 1.20814 0.94793 0.96709 0.98235 1.20862 1.01763 0.97262 0.99161 1.20756 0.97423 0.99149 0.93918 1.20583 0.98732 0.98610 1.01283 0.89635 0.88943 0.88196 0.88142 0.90860 0.89498 0.89167 0.88529 0.88830 0.83617 0.84449 0.84374 0.84011 0.83961 0.87930 0.88030 0.90774 0.90299 0.85943 0.86231 0.86771 0.86481 0.86035 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.67 -22.20 15.50 -20.23 -0.31 -22.51 16 2 C 0.49 15.18 6.05 36.01 0.22 15.40 16 3 O -0.68 -23.23 17.97 -20.23 -0.36 -23.59 16 4 C 0.04 0.86 3.27 -68.15 -0.22 0.64 16 5 C -0.08 -1.68 6.38 -27.04 -0.17 -1.85 16 6 C -0.01 -0.12 7.15 -80.12 -0.57 -0.69 16 7 C 0.62 10.33 7.81 -13.02 -0.10 10.22 16 8 O -0.53 -9.99 17.25 5.17 0.09 -9.90 16 9 N -0.61 -7.34 3.34 -172.46 -0.58 -7.91 16 10 C 0.10 0.97 6.12 -2.35 -0.01 0.96 16 11 C -0.11 -0.67 6.26 -25.07 -0.16 -0.83 16 12 C -0.09 -0.43 0.94 -154.46 -0.14 -0.58 16 13 C -0.11 -0.43 6.95 -26.45 -0.18 -0.61 16 14 C -0.17 -0.43 3.18 -89.58 -0.29 -0.72 16 15 C 0.39 0.95 9.53 37.16 0.35 1.31 16 16 O -0.71 -9.61 16.53 -57.73 -0.95 -10.56 16 17 O -0.74 -11.02 17.78 -57.73 -1.03 -12.05 16 18 C -0.09 -0.15 6.88 -26.45 -0.18 -0.34 16 19 C 0.13 1.02 6.37 -3.53 -0.02 0.99 16 20 N -0.17 -3.33 8.25 34.93 0.29 -3.04 16 21 N -0.42 -9.39 3.61 -52.29 -0.19 -9.58 16 22 C 0.25 5.22 6.08 -83.78 -0.51 4.71 16 23 C -0.13 -2.82 8.20 -39.37 -0.32 -3.14 16 24 C -0.09 -1.51 10.04 -39.61 -0.40 -1.90 16 25 C -0.17 -2.60 10.04 -39.54 -0.40 -2.99 16 26 C -0.09 -1.41 10.04 -39.61 -0.40 -1.81 16 27 C -0.17 -2.99 9.64 -39.36 -0.38 -3.37 16 28 H 0.09 1.95 8.14 -51.93 -0.42 1.52 16 29 H 0.09 1.74 8.14 -51.92 -0.42 1.32 16 30 H 0.10 2.35 7.73 -51.93 -0.40 1.95 16 31 H 0.10 1.19 6.16 -51.93 -0.32 0.87 16 32 H 0.07 0.73 8.14 -51.93 -0.42 0.30 16 33 H 0.09 0.56 8.14 -51.93 -0.42 0.14 16 34 H 0.09 0.40 8.06 -51.93 -0.42 -0.02 16 35 H 0.10 0.23 7.90 -51.93 -0.41 -0.18 16 36 H 0.09 0.52 8.12 -51.93 -0.42 0.10 16 37 H 0.15 0.63 7.73 -51.93 -0.40 0.22 16 38 H 0.14 -0.14 8.14 -51.93 -0.42 -0.57 16 39 H 0.14 -0.10 7.85 -51.93 -0.41 -0.51 16 40 H 0.33 4.05 8.90 45.56 0.41 4.46 16 41 H 0.33 4.32 8.90 45.56 0.41 4.72 16 42 H 0.10 0.15 8.12 -51.93 -0.42 -0.27 16 43 H 0.10 -0.02 7.97 -51.93 -0.41 -0.43 16 44 H 0.07 0.56 7.86 -51.93 -0.41 0.15 16 45 H 0.08 0.66 8.09 -51.93 -0.42 0.24 16 46 H 0.12 2.88 6.32 -52.49 -0.33 2.55 16 47 H 0.12 1.78 8.06 -52.48 -0.42 1.36 16 48 H 0.11 1.38 8.06 -52.49 -0.42 0.96 16 49 H 0.12 1.36 8.06 -52.49 -0.42 0.94 16 50 H 0.12 1.91 7.66 -52.49 -0.40 1.51 16 LS Contribution 413.42 15.07 6.23 6.23 Total: -1.00 -47.73 413.42 -8.46 -56.18 By element: Atomic # 1 Polarization: 29.08 SS G_CDS: -7.75 Total: 21.33 kcal Atomic # 6 Polarization: 19.29 SS G_CDS: -3.89 Total: 15.40 kcal Atomic # 7 Polarization: -20.05 SS G_CDS: -0.48 Total: -20.53 kcal Atomic # 8 Polarization: -76.05 SS G_CDS: -2.57 Total: -78.62 kcal Total LS contribution 6.23 Total: 6.23 kcal Total: -47.73 -8.46 -56.18 kcal The number of atoms in the molecule is 50 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. REAL300009850842.mol2 51 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 102.312 kcal (2) G-P(sol) polarization free energy of solvation -47.728 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 54.584 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.457 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.185 kcal (6) G-S(sol) free energy of system = (1) + (5) 46.127 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.60 seconds