Wall clock time and date at job start Mon Jan 13 2020 22:44:20 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 1.21921 * 1 3 3 O 1.21921 * 120.00547 * 2 1 4 4 C 1.50706 * 119.99395 * 180.02562 * 2 1 3 5 5 C 1.50702 * 109.46716 * 304.48175 * 4 2 1 6 6 O 1.21289 * 119.99616 * 123.92646 * 5 4 2 7 7 N 1.34771 * 120.00685 * 303.92216 * 5 4 2 8 8 C 1.47531 * 125.66062 * 185.05619 * 7 5 4 9 9 C 1.55354 * 104.88803 * 156.01969 * 8 7 5 10 10 C 1.53951 * 101.33377 * 36.02316 * 9 8 7 11 11 C 1.52505 * 115.78743 * 94.93982 * 10 9 8 12 12 C 1.54021 * 86.68169 * 93.33560 * 11 10 9 13 13 C 1.52995 * 113.64124 * 139.08837 * 12 11 10 14 Xx 1.57004 * 109.46855 * 87.21536 * 13 12 11 15 14 O 1.41997 * 120.00203 * 359.97438 * 14 13 12 16 15 O 1.42001 * 119.99756 * 179.97438 * 14 13 12 17 16 C 1.52506 * 115.80051 * 196.45108 * 10 9 8 18 17 C 1.47345 * 125.65413 * 5.36657 * 7 5 4 19 18 C 1.52993 * 109.47479 * 64.48642 * 4 2 1 20 19 C 1.53007 * 109.47148 * 179.97438 * 19 4 2 21 20 C 1.52995 * 109.46899 * 300.00085 * 20 19 4 22 21 C 1.52999 * 109.47561 * 60.00126 * 21 20 19 23 22 C 1.53004 * 109.46730 * 184.48980 * 4 2 1 24 23 H 1.08999 * 110.33362 * 274.98766 * 8 7 5 25 24 H 1.09001 * 110.33668 * 37.23396 * 8 7 5 26 25 H 1.09004 * 111.22311 * 277.96034 * 9 8 7 27 26 H 1.08997 * 110.96888 * 153.98124 * 9 8 7 28 27 H 1.09002 * 113.68071 * 207.78637 * 11 10 9 29 28 H 1.08999 * 113.67799 * 338.89534 * 11 10 9 30 29 H 1.08997 * 113.57798 * 269.85937 * 12 11 10 31 30 H 1.08999 * 109.47149 * 207.21057 * 13 12 11 32 31 H 1.08998 * 109.47741 * 327.21675 * 13 12 11 33 32 H 0.96695 * 114.00428 * 179.97438 * 15 14 13 34 33 H 0.96708 * 113.99630 * 179.97438 * 16 14 13 35 34 H 1.08994 * 113.67516 * 21.11639 * 17 10 9 36 35 H 1.08995 * 113.67919 * 152.23110 * 17 10 9 37 36 H 1.09001 * 109.97786 * 301.28282 * 18 7 5 38 37 H 1.08996 * 109.97374 * 62.56963 * 18 7 5 39 38 H 1.08997 * 109.47220 * 59.99831 * 19 4 2 40 39 H 1.09003 * 109.47359 * 299.99960 * 19 4 2 41 40 H 1.08993 * 109.46979 * 180.02562 * 20 19 4 42 41 H 1.09003 * 109.46779 * 59.99729 * 20 19 4 43 42 H 1.09002 * 109.46960 * 180.02562 * 21 20 19 44 43 H 1.08997 * 109.47019 * 299.99842 * 21 20 19 45 44 H 1.09002 * 109.47147 * 59.99092 * 22 21 20 46 45 H 1.08994 * 109.47453 * 180.02562 * 22 21 20 47 46 H 1.08997 * 109.46855 * 299.99487 * 23 4 2 48 47 H 1.08993 * 109.47398 * 59.99841 * 23 4 2 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 1.5270 -2.1429 1.1703 6 8 1.0976 -3.2622 0.9865 7 7 1.6057 -1.6483 2.4215 8 6 1.3056 -2.3912 3.6604 9 6 2.1057 -1.6556 4.7705 10 6 1.9898 -0.1919 4.3076 11 6 0.8572 0.6144 4.9343 12 6 1.8851 1.0723 5.9859 13 6 1.7672 2.5523 6.3553 14 8 0.0598 1.5817 8.0446 15 8 0.4385 4.0119 8.0331 16 6 2.9772 0.7840 4.9387 17 6 1.9994 -0.2741 2.7787 18 6 1.6895 -2.0570 -1.3027 19 6 2.4549 -3.3818 -1.3035 20 6 3.9552 -3.1040 -1.1908 21 6 4.2384 -2.3523 0.1114 22 6 3.4731 -1.0280 0.1125 23 1 0.2373 -2.3561 3.8737 24 1 1.6417 -3.4244 3.5733 25 1 3.1464 -1.9794 4.7872 26 1 1.6390 -1.7957 5.7455 27 1 0.4910 1.4214 4.2995 28 1 0.0564 -0.0010 5.3440 29 1 1.9354 0.4214 6.8587 30 1 2.7378 2.9230 6.6847 31 1 1.4382 3.1192 5.4844 32 1 -0.5646 1.7846 8.7544 33 1 -0.2177 4.0151 8.7435 34 1 3.8639 0.3035 5.3521 35 1 3.2130 1.6391 4.3054 36 1 2.9998 -0.0632 2.4007 37 1 1.2861 0.4375 2.3630 38 1 2.0118 -1.4511 -2.1495 39 1 0.6206 -2.2545 -1.3832 40 1 2.2536 -3.9172 -2.2313 41 1 2.1330 -3.9879 -0.4566 42 1 4.5006 -4.0478 -1.1918 43 1 4.2771 -2.4980 -2.0376 44 1 3.9164 -2.9583 0.9582 45 1 5.3072 -2.1540 0.1914 46 1 3.7953 -0.4221 -0.7343 47 1 3.6747 -0.4924 1.0401 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300009850849.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 22:44:20 Heat of formation + Delta-G solvation = -67.731639 kcal Electronic energy + Delta-G solvation = -30630.086914 eV Core-core repulsion = 26433.419370 eV Total energy + Delta-G solvation = -4196.667544 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 311.196 amu Computer time = 1.04 seconds Orbital eigenvalues (eV) -41.10280 -39.82314 -37.17161 -36.38116 -35.48361 -32.46006 -31.66715 -31.39613 -31.01451 -30.26478 -30.01230 -29.10954 -26.61452 -26.31970 -23.93926 -22.34014 -21.97766 -21.25795 -20.14409 -18.86067 -18.74077 -17.88771 -16.22604 -15.94162 -15.62810 -15.21496 -15.01482 -14.46799 -14.34007 -14.17457 -14.06078 -13.72296 -13.51417 -13.49263 -13.23163 -13.08724 -12.96505 -12.78906 -12.64254 -12.19704 -12.13882 -12.00977 -11.77148 -11.51885 -11.45730 -11.31525 -11.18466 -10.77135 -10.66998 -10.57206 -10.39180 -10.18583 -9.95896 -9.74659 -9.65446 -9.40120 -8.77909 -8.64130 -8.09708 -7.78613 -7.68319 -7.14909 -5.02499 -1.36203 3.35418 3.48313 3.55632 3.63127 3.86804 4.01391 4.17152 4.29689 4.47856 4.70828 4.98312 5.01788 5.13715 5.21385 5.25637 5.29061 5.32469 5.35383 5.42232 5.62018 5.68687 5.72838 5.82736 5.85758 5.90046 5.96363 6.00031 6.04684 6.06598 6.10520 6.12336 6.18470 6.26724 6.34411 6.38181 6.54337 6.61282 6.74394 6.81481 6.90604 6.94266 7.09873 7.13141 7.80058 7.98034 8.07163 8.88659 10.32526 10.74679 Molecular weight = 311.20amu Principal moments of inertia in cm(-1) A = 0.020956 B = 0.004146 C = 0.003960 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1335.785389 B = 6752.040354 C = 7068.460385 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.684 6.684 2 C 0.511 3.489 3 O -0.686 6.686 4 C -0.145 4.145 5 C 0.572 3.428 6 O -0.551 6.551 7 N -0.617 5.617 8 C 0.108 3.892 9 C -0.110 4.110 10 C -0.094 4.094 11 C -0.115 4.115 12 C -0.168 4.168 13 C 0.390 3.610 14 O -0.714 6.714 15 O -0.742 6.742 16 C -0.086 4.086 17 C 0.114 3.886 18 C -0.076 4.076 19 C -0.134 4.134 20 C -0.114 4.114 21 C -0.122 4.122 22 C -0.086 4.086 23 H 0.064 0.936 24 H 0.074 0.926 25 H 0.081 0.919 26 H 0.085 0.915 27 H 0.099 0.901 28 H 0.089 0.911 29 H 0.144 0.856 30 H 0.137 0.863 31 H 0.141 0.859 32 H 0.323 0.677 33 H 0.324 0.676 34 H 0.099 0.901 35 H 0.104 0.896 36 H 0.080 0.920 37 H 0.089 0.911 38 H 0.056 0.944 39 H 0.066 0.934 40 H 0.050 0.950 41 H 0.091 0.909 42 H 0.051 0.949 43 H 0.056 0.944 44 H 0.053 0.947 45 H 0.055 0.945 46 H 0.071 0.929 47 H 0.065 0.935 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.701 -3.288 8.252 13.907 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 -0.598 6.598 2 C 0.344 3.656 3 O -0.602 6.602 4 C -0.150 4.150 5 C 0.364 3.636 6 O -0.430 6.430 7 N -0.352 5.352 8 C -0.015 4.015 9 C -0.148 4.148 10 C -0.095 4.095 11 C -0.152 4.152 12 C -0.186 4.186 13 C 0.348 3.652 14 O -0.544 6.544 15 O -0.572 6.572 16 C -0.124 4.124 17 C -0.008 4.008 18 C -0.114 4.114 19 C -0.171 4.171 20 C -0.152 4.152 21 C -0.160 4.160 22 C -0.123 4.123 23 H 0.082 0.918 24 H 0.093 0.907 25 H 0.100 0.900 26 H 0.104 0.896 27 H 0.118 0.882 28 H 0.108 0.892 29 H 0.161 0.839 30 H 0.155 0.845 31 H 0.159 0.841 32 H 0.157 0.843 33 H 0.158 0.842 34 H 0.118 0.882 35 H 0.122 0.878 36 H 0.098 0.902 37 H 0.107 0.893 38 H 0.075 0.925 39 H 0.084 0.916 40 H 0.068 0.932 41 H 0.109 0.891 42 H 0.070 0.930 43 H 0.074 0.926 44 H 0.071 0.929 45 H 0.074 0.926 46 H 0.090 0.910 47 H 0.083 0.917 Dipole moment (debyes) X Y Z Total from point charges 11.279 -3.728 6.899 13.737 hybrid contribution -1.100 0.044 1.318 1.718 sum 10.179 -3.684 8.218 13.591 Atomic orbital electron populations 1.90696 1.17604 1.89919 1.61630 1.17737 0.86081 0.85098 0.76644 1.90632 1.73839 1.33159 1.62520 1.22174 0.97920 1.01895 0.93058 1.20109 0.75511 0.85986 0.82029 1.90485 1.47188 1.21112 1.84191 1.48377 1.69002 1.12556 1.05244 1.22178 0.99318 0.96424 0.83538 1.22569 1.01314 0.92340 0.98563 1.21956 0.96545 0.95109 0.95864 1.23087 0.96555 1.00560 0.94968 1.24100 1.00239 0.94537 0.99741 1.32106 0.71690 0.97963 0.63441 1.93477 1.64916 1.38380 1.57598 1.93438 1.63362 1.42767 1.57675 1.23066 0.95711 1.00021 0.93571 1.22077 1.02343 0.84972 0.91448 1.21057 1.00651 0.94824 0.94890 1.21866 0.94229 0.98440 1.02585 1.21501 0.97059 0.99086 0.97556 1.21629 0.99145 0.97325 0.97891 1.21329 0.92464 0.95674 1.02839 0.91779 0.90716 0.90006 0.89634 0.88227 0.89197 0.83877 0.84477 0.84080 0.84282 0.84231 0.88209 0.87791 0.90173 0.89269 0.92496 0.91558 0.93171 0.89067 0.92998 0.92556 0.92870 0.92633 0.91030 0.91709 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 -0.68 -22.95 17.73 -20.23 -0.36 -23.31 16 2 C 0.51 15.03 4.27 36.01 0.15 15.19 16 3 O -0.69 -21.05 16.43 -20.23 -0.33 -21.38 16 4 C -0.14 -3.45 0.43 -156.81 -0.07 -3.52 16 5 C 0.57 13.13 4.96 -10.99 -0.05 13.08 16 6 O -0.55 -13.43 13.83 5.55 0.08 -13.35 16 7 N -0.62 -11.84 3.33 -170.64 -0.57 -12.41 16 8 C 0.11 1.63 6.91 -2.23 -0.02 1.62 16 9 C -0.11 -1.14 6.27 -24.99 -0.16 -1.30 16 10 C -0.09 -1.03 0.93 -154.49 -0.14 -1.18 16 11 C -0.11 -1.25 6.87 -26.45 -0.18 -1.43 16 12 C -0.17 -1.23 3.18 -89.58 -0.29 -1.51 16 13 C 0.39 2.68 9.53 37.16 0.35 3.04 16 14 O -0.71 -12.21 16.53 -57.73 -0.95 -13.16 16 15 O -0.74 -13.60 17.78 -57.73 -1.03 -14.63 16 16 C -0.09 -0.55 6.96 -26.45 -0.18 -0.73 16 17 C 0.11 1.93 4.88 -3.52 -0.02 1.91 16 18 C -0.08 -1.73 4.34 -26.73 -0.12 -1.85 16 19 C -0.13 -2.53 5.63 -26.73 -0.15 -2.68 16 20 C -0.11 -1.86 5.92 -26.73 -0.16 -2.02 16 21 C -0.12 -2.04 5.70 -26.75 -0.15 -2.19 16 22 C -0.09 -1.71 3.91 -26.75 -0.10 -1.82 16 23 H 0.06 1.00 8.14 -51.93 -0.42 0.58 16 24 H 0.07 1.11 8.09 -51.93 -0.42 0.69 16 25 H 0.08 0.73 8.14 -51.93 -0.42 0.31 16 26 H 0.09 0.75 8.06 -51.93 -0.42 0.34 16 27 H 0.10 1.15 7.77 -51.93 -0.40 0.74 16 28 H 0.09 1.11 8.12 -51.93 -0.42 0.69 16 29 H 0.14 1.15 7.73 -51.93 -0.40 0.75 16 30 H 0.14 0.34 8.14 -51.93 -0.42 -0.08 16 31 H 0.14 0.66 7.85 -51.93 -0.41 0.26 16 32 H 0.32 5.09 8.90 45.56 0.41 5.49 16 33 H 0.32 5.31 8.90 45.56 0.41 5.72 16 34 H 0.10 0.43 8.12 -51.93 -0.42 0.01 16 35 H 0.10 0.54 8.10 -51.93 -0.42 0.12 16 36 H 0.08 1.33 5.34 -51.93 -0.28 1.05 16 37 H 0.09 1.91 6.20 -51.93 -0.32 1.59 16 38 H 0.06 1.25 8.14 -51.93 -0.42 0.83 16 39 H 0.07 1.65 8.13 -51.93 -0.42 1.23 16 40 H 0.05 0.85 8.14 -51.93 -0.42 0.42 16 41 H 0.09 1.89 5.37 -51.93 -0.28 1.61 16 42 H 0.05 0.73 8.14 -51.93 -0.42 0.31 16 43 H 0.06 0.87 8.14 -51.93 -0.42 0.45 16 44 H 0.05 0.92 7.22 -51.93 -0.37 0.55 16 45 H 0.05 0.78 8.14 -51.93 -0.42 0.36 16 46 H 0.07 1.49 8.05 -51.93 -0.42 1.07 16 47 H 0.06 1.24 5.02 -51.93 -0.26 0.98 16 LS Contribution 358.43 15.07 5.40 5.40 Total: -1.00 -44.87 358.43 -7.28 -52.16 By element: Atomic # 1 Polarization: 34.32 SS G_CDS: -8.24 Total: 26.08 kcal Atomic # 6 Polarization: 15.89 SS G_CDS: -1.28 Total: 14.61 kcal Atomic # 7 Polarization: -11.84 SS G_CDS: -0.57 Total: -12.41 kcal Atomic # 8 Polarization: -83.24 SS G_CDS: -2.60 Total: -85.84 kcal Total LS contribution 5.40 Total: 5.40 kcal Total: -44.87 -7.28 -52.16 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. REAL300009850849.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 -15.574 kcal (2) G-P(sol) polarization free energy of solvation -44.875 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -60.449 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.283 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.158 kcal (6) G-S(sol) free energy of system = (1) + (5) -67.732 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.04 seconds