Wall clock time and date at job start Mon Jan 13 2020 18:32:42 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 1.52995 * 1 3 3 C 1.53000 * 109.47032 * 2 1 4 4 C 1.53001 * 109.47035 * 240.00246 * 2 1 3 5 5 O 1.45204 * 109.47455 * 120.00216 * 2 1 3 6 6 C 1.34639 * 116.99502 * 60.00045 * 5 2 1 7 7 O 1.21504 * 120.00341 * 0.02562 * 6 5 2 8 8 N 1.34779 * 119.99438 * 180.02562 * 6 5 2 9 9 C 1.46500 * 119.99793 * 180.02562 * 8 6 5 10 10 C 1.52997 * 109.47007 * 154.99772 * 9 8 6 11 Xx 1.57000 * 109.47514 * 294.99801 * 10 9 8 12 11 O 1.43473 * 127.55218 * 359.68557 * 11 10 9 13 12 C 1.43958 * 104.84416 * 219.55499 * 12 11 10 14 13 C 1.52995 * 110.52706 * 217.70367 * 13 12 11 15 14 C 1.52998 * 110.31572 * 95.38638 * 13 12 11 16 15 C 1.54229 * 104.73777 * 336.60016 * 13 12 11 17 16 C 1.52997 * 110.38924 * 241.01052 * 16 13 12 18 17 C 1.52995 * 110.48754 * 118.67332 * 16 13 12 19 18 O 1.43470 * 127.55799 * 179.97438 * 11 10 9 20 19 C 1.50701 * 109.47209 * 274.99865 * 9 8 6 21 20 O 1.21294 * 119.99881 * 359.97438 * 20 9 8 22 21 N 1.34776 * 120.00175 * 180.02562 * 20 9 8 23 22 C 1.40016 * 119.99706 * 180.02562 * 22 20 9 24 23 N 1.32507 * 126.60929 * 359.68133 * 23 22 20 25 24 N 1.28933 * 107.59344 * 179.84375 * 24 23 22 26 25 N 1.28753 * 109.00991 * 0.42863 * 25 24 23 27 26 N 1.28929 * 109.01511 * 359.73177 * 26 25 24 28 27 H 1.08995 * 109.47257 * 299.99164 * 1 2 3 29 28 H 1.08998 * 109.47502 * 59.99944 * 1 2 3 30 29 H 1.09005 * 109.46810 * 179.97438 * 1 2 3 31 30 H 1.08997 * 109.47120 * 179.97438 * 3 2 1 32 31 H 1.08998 * 109.47022 * 300.00349 * 3 2 1 33 32 H 1.09004 * 109.47001 * 60.00380 * 3 2 1 34 33 H 1.08991 * 109.47237 * 299.99721 * 4 2 1 35 34 H 1.09000 * 109.47342 * 60.00334 * 4 2 1 36 35 H 1.09009 * 109.46949 * 179.97438 * 4 2 1 37 36 H 0.97004 * 119.99983 * 359.97438 * 8 6 5 38 37 H 1.09002 * 109.47092 * 34.99824 * 9 8 6 39 38 H 1.09000 * 109.47325 * 54.99943 * 10 9 8 40 39 H 1.09008 * 109.47017 * 174.99852 * 10 9 8 41 40 H 1.08999 * 109.46868 * 175.40466 * 14 13 12 42 41 H 1.08999 * 109.47298 * 295.40107 * 14 13 12 43 42 H 1.09001 * 109.47511 * 55.40613 * 14 13 12 44 43 H 1.08996 * 109.47616 * 304.72455 * 15 13 12 45 44 H 1.09005 * 109.46912 * 64.72371 * 15 13 12 46 45 H 1.09001 * 109.47278 * 184.71758 * 15 13 12 47 46 H 1.09001 * 109.47229 * 176.73299 * 17 16 13 48 47 H 1.09001 * 109.47739 * 296.73198 * 17 16 13 49 48 H 1.09001 * 109.47238 * 56.73628 * 17 16 13 50 49 H 1.09005 * 109.47233 * 303.20773 * 18 16 13 51 50 H 1.08999 * 109.47311 * 63.20705 * 18 16 13 52 51 H 1.09001 * 109.47218 * 183.21076 * 18 16 13 53 52 H 0.96995 * 119.99730 * 359.97438 * 22 20 9 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 2.0399 1.4425 0.0000 4 6 2.0399 -0.7212 -1.2493 5 8 2.0140 -0.6845 1.1855 6 6 1.6523 -1.9724 1.3382 7 8 0.9517 -2.5097 0.5034 8 7 2.0673 -2.6655 2.4170 9 6 1.6742 -4.0670 2.5829 10 6 2.7028 -4.7849 3.4589 11 8 4.3966 -4.2998 1.4181 12 6 5.2681 -5.2784 0.8222 13 6 6.3608 -4.5933 -0.0009 14 6 4.4651 -6.2405 -0.0555 15 6 5.8878 -6.0313 2.0171 16 6 7.4089 -5.8667 2.0200 17 6 5.5132 -7.5139 1.9685 18 8 5.3122 -5.4047 3.1831 19 6 0.3199 -4.1344 3.2404 20 8 -0.2597 -3.1123 3.5414 21 7 -0.2469 -5.3304 3.4951 22 6 -1.5054 -5.3929 4.1055 23 7 -2.2485 -4.3658 4.4911 24 7 -3.3327 -4.8397 5.0033 25 7 -3.2897 -6.1258 4.9600 26 7 -2.1801 -6.4909 4.4143 27 1 -0.3633 0.5137 0.8900 28 1 -0.3634 0.5138 -0.8899 29 1 -0.3633 -1.0277 -0.0005 30 1 3.1299 1.4425 0.0005 31 1 1.6765 1.9563 -0.8899 32 1 1.6766 1.9563 0.8901 33 1 1.6767 -1.7488 -1.2493 34 1 1.6767 -0.2073 -2.1393 35 1 3.1300 -0.7208 -1.2495 36 1 2.6270 -2.2366 3.0832 37 1 1.6284 -4.5495 1.6065 38 1 2.8133 -4.2500 4.4021 39 1 2.3653 -5.8026 3.6557 40 1 7.0569 -5.3433 -0.3763 41 1 5.9069 -4.0665 -0.8403 42 1 6.8970 -3.8821 0.6274 43 1 3.6659 -6.6894 0.5343 44 1 4.0344 -5.6935 -0.8943 45 1 5.1228 -7.0239 -0.4320 46 1 7.8256 -6.3548 2.9010 47 1 7.8254 -6.3218 1.1214 48 1 7.6596 -4.8060 2.0397 49 1 4.4279 -7.6141 1.9518 50 1 5.9336 -7.9655 1.0699 51 1 5.9112 -8.0183 2.8490 52 1 0.2168 -6.1477 3.2547 There are 73 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 73 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 REAL300019727557.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 18:32:42 Heat of formation + Delta-G solvation = 20.520439 kcal Electronic energy + Delta-G solvation = -38822.534690 eV Core-core repulsion = 33707.725491 eV Total energy + Delta-G solvation = -5114.809199 eV No. of doubly occupied orbitals = 73 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 370.219 amu Computer time = 9.90 seconds Orbital eigenvalues (eV) -43.56782 -42.14854 -41.14986 -39.21557 -38.50064 -36.44354 -36.27692 -35.08241 -33.90958 -33.08228 -32.20207 -31.74236 -30.51108 -29.93554 -29.63628 -28.40144 -28.32500 -26.44721 -25.81593 -24.40717 -23.50225 -23.03629 -22.76499 -21.37186 -21.16301 -19.45422 -19.04514 -18.63348 -18.42735 -17.74444 -17.08936 -17.01853 -16.66650 -16.61117 -16.26143 -16.12606 -15.69360 -15.62964 -15.37506 -15.25053 -14.69790 -14.60913 -14.42179 -14.26856 -13.77880 -13.58920 -13.50626 -13.35220 -13.27131 -13.19474 -12.99744 -12.94047 -12.89533 -12.88879 -12.67391 -12.60465 -12.37918 -12.27294 -12.26260 -12.22860 -11.90842 -11.83347 -11.75236 -11.52597 -11.42962 -11.22435 -10.86453 -10.78828 -10.57382 -10.02106 -9.69450 -9.44190 -9.22270 -5.56519 -2.36253 0.77044 0.82795 1.32521 1.81229 1.99294 2.22189 2.47417 2.88088 3.08042 3.34872 3.56079 3.71540 3.74140 3.76581 3.90908 3.92366 3.99302 4.10214 4.22474 4.36144 4.40772 4.46060 4.49318 4.57633 4.59612 4.63151 4.66126 4.68152 4.72878 4.78269 4.78902 4.81618 4.84091 4.84886 4.84898 5.05663 5.06834 5.11625 5.15336 5.21951 5.25491 5.31398 5.40699 5.43568 5.47352 5.61033 5.68890 5.94035 6.04957 6.13629 6.16057 6.48832 6.78736 7.19615 8.86772 Molecular weight = 370.22amu Principal moments of inertia in cm(-1) A = 0.006156 B = 0.004214 C = 0.002702 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 4547.150434 B = 6642.678829 C =10360.921573 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.180 4.180 2 C 0.126 3.874 3 C -0.134 4.134 4 C -0.175 4.175 5 O -0.366 6.366 6 C 0.664 3.336 7 O -0.587 6.587 8 N -0.674 5.674 9 C 0.128 3.872 10 C 0.296 3.704 11 O -0.557 6.557 12 C 0.137 3.863 13 C -0.141 4.141 14 C -0.150 4.150 15 C 0.144 3.856 16 C -0.145 4.145 17 C -0.151 4.151 18 O -0.602 6.602 19 C 0.513 3.487 20 O -0.489 6.489 21 N -0.594 5.594 22 C 0.277 3.723 23 N -0.385 5.385 24 N -0.208 5.208 25 N -0.195 5.195 26 N -0.398 5.398 27 H 0.054 0.946 28 H 0.095 0.905 29 H 0.054 0.946 30 H 0.072 0.928 31 H 0.105 0.895 32 H 0.067 0.933 33 H 0.059 0.941 34 H 0.093 0.907 35 H 0.062 0.938 36 H 0.424 0.576 37 H 0.164 0.836 38 H 0.176 0.824 39 H 0.191 0.809 40 H 0.084 0.916 41 H 0.057 0.943 42 H 0.050 0.950 43 H 0.065 0.935 44 H 0.054 0.946 45 H 0.082 0.918 46 H 0.062 0.938 47 H 0.082 0.918 48 H 0.049 0.951 49 H 0.066 0.934 50 H 0.080 0.920 51 H 0.064 0.936 52 H 0.436 0.564 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.830 2.787 -11.957 25.045 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 -0.238 4.238 2 C 0.090 3.910 3 C -0.191 4.191 4 C -0.232 4.232 5 O -0.280 6.280 6 C 0.419 3.581 7 O -0.477 6.477 8 N -0.334 5.334 9 C 0.018 3.982 10 C 0.255 3.745 11 O -0.494 6.494 12 C 0.078 3.922 13 C -0.199 4.199 14 C -0.208 4.208 15 C 0.085 3.915 16 C -0.202 4.202 17 C -0.208 4.208 18 O -0.540 6.540 19 C 0.293 3.707 20 O -0.357 6.357 21 N -0.251 5.251 22 C -0.093 4.093 23 N -0.253 5.253 24 N -0.201 5.201 25 N -0.188 5.188 26 N -0.267 5.267 27 H 0.073 0.927 28 H 0.113 0.887 29 H 0.073 0.927 30 H 0.091 0.909 31 H 0.124 0.876 32 H 0.086 0.914 33 H 0.078 0.922 34 H 0.112 0.888 35 H 0.081 0.919 36 H 0.263 0.737 37 H 0.181 0.819 38 H 0.194 0.806 39 H 0.208 0.792 40 H 0.103 0.897 41 H 0.076 0.924 42 H 0.069 0.931 43 H 0.084 0.916 44 H 0.073 0.927 45 H 0.101 0.899 46 H 0.081 0.919 47 H 0.101 0.899 48 H 0.068 0.932 49 H 0.085 0.915 50 H 0.098 0.902 51 H 0.082 0.918 52 H 0.276 0.724 Dipole moment (debyes) X Y Z Total from point charges 19.744 3.739 -11.324 23.066 hybrid contribution 1.160 -0.257 -0.482 1.282 sum 20.904 3.482 -11.806 24.258 Atomic orbital electron populations 1.22470 0.94610 1.03286 1.03385 1.22446 0.94013 0.93021 0.81539 1.21882 1.02530 0.90297 1.04381 1.22426 1.01534 1.02070 0.97152 1.86293 1.71412 1.22650 1.47651 1.17957 0.77559 0.80955 0.81676 1.90899 1.41665 1.70870 1.44277 1.43839 1.54753 1.10335 1.24424 1.21515 0.87539 0.84038 1.05116 1.33016 0.50932 1.06393 0.84176 1.94926 1.62680 1.49228 1.42539 1.23446 0.92118 0.91055 0.85616 1.22404 0.98356 1.00745 0.98353 1.22526 1.00450 0.99396 0.98388 1.23409 0.91257 0.90069 0.86769 1.22429 0.93286 1.01997 1.02486 1.22522 1.02752 0.92863 1.02637 1.94961 1.67626 1.66829 1.24547 1.20687 0.86930 0.83480 0.79581 1.90924 1.62046 1.34654 1.48078 1.42093 1.14410 1.09796 1.58850 1.22925 0.92021 0.88774 1.05561 1.75119 1.02006 1.28956 1.19201 1.78064 1.16439 1.04371 1.21204 1.77949 1.13822 1.07575 1.19449 1.74780 1.03648 1.26962 1.21270 0.92723 0.88651 0.92742 0.90891 0.87609 0.91439 0.92202 0.88850 0.91936 0.73726 0.81900 0.80628 0.79172 0.89738 0.92450 0.93079 0.91617 0.92672 0.89876 0.91922 0.89899 0.93168 0.91544 0.90167 0.91766 0.72361 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 82. 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 -0.18 -4.79 8.37 71.98 0.60 -4.19 16 2 C 0.13 3.08 1.13 -10.79 -0.01 3.07 16 3 C -0.13 -2.27 8.85 71.98 0.64 -1.63 16 4 C -0.17 -4.05 8.37 71.98 0.60 -3.45 16 5 O -0.37 -10.81 9.94 -55.48 -0.55 -11.36 16 6 C 0.66 21.29 7.89 129.79 1.02 22.32 16 7 O -0.59 -21.50 11.54 19.83 0.23 -21.28 16 8 N -0.67 -17.52 4.40 -573.73 -2.52 -20.04 16 9 C 0.13 2.82 2.30 44.24 0.10 2.92 16 10 C 0.30 4.04 9.87 71.98 0.71 4.75 16 11 O -0.56 -16.87 13.44 -125.78 -1.69 -18.56 16 12 C 0.14 3.35 1.56 -10.38 -0.02 3.33 16 13 C -0.14 -3.04 7.78 71.98 0.56 -2.48 16 14 C -0.15 -2.91 7.77 71.98 0.56 -2.35 16 15 C 0.14 3.44 1.57 -10.38 -0.02 3.42 16 16 C -0.14 -2.99 7.78 71.98 0.56 -2.43 16 17 C -0.15 -2.68 7.79 71.98 0.56 -2.12 16 18 O -0.60 -18.47 14.24 -125.78 -1.79 -20.26 16 19 C 0.51 16.46 7.16 87.66 0.63 17.09 16 20 O -0.49 -21.34 15.08 -3.07 -0.05 -21.39 16 21 N -0.59 -19.92 5.30 -312.61 -1.66 -21.58 16 22 C 0.28 13.89 8.99 260.65 2.34 16.24 16 23 N -0.39 -22.56 10.72 -58.71 -0.63 -23.19 16 24 N -0.21 -12.75 13.46 37.02 0.50 -12.25 16 25 N -0.20 -11.61 13.46 37.02 0.50 -11.11 16 26 N -0.40 -21.40 12.45 -58.71 -0.73 -22.13 16 27 H 0.05 1.50 8.14 -2.39 -0.02 1.48 16 28 H 0.09 1.94 8.14 -2.39 -0.02 1.92 16 29 H 0.05 1.85 5.88 -2.38 -0.01 1.83 16 30 H 0.07 1.15 8.14 -2.39 -0.02 1.13 16 31 H 0.11 1.24 8.14 -2.39 -0.02 1.22 16 32 H 0.07 1.15 8.14 -2.39 -0.02 1.13 16 33 H 0.06 1.76 5.88 -2.39 -0.01 1.74 16 34 H 0.09 1.64 8.14 -2.39 -0.02 1.62 16 35 H 0.06 1.39 8.14 -2.38 -0.02 1.37 16 36 H 0.42 9.26 8.71 -92.71 -0.81 8.46 16 37 H 0.16 3.64 7.58 -2.39 -0.02 3.62 16 38 H 0.18 1.39 8.14 -2.39 -0.02 1.37 16 39 H 0.19 0.92 7.43 -2.38 -0.02 0.91 16 40 H 0.08 1.31 6.90 -2.39 -0.02 1.29 16 41 H 0.06 1.27 8.14 -2.39 -0.02 1.25 16 42 H 0.05 1.23 6.72 -2.39 -0.02 1.21 16 43 H 0.06 1.21 6.73 -2.39 -0.02 1.19 16 44 H 0.05 1.16 8.14 -2.38 -0.02 1.14 16 45 H 0.08 1.17 6.91 -2.39 -0.02 1.16 16 46 H 0.06 1.27 8.14 -2.39 -0.02 1.25 16 47 H 0.08 1.22 7.00 -2.39 -0.02 1.20 16 48 H 0.05 1.17 6.60 -2.39 -0.02 1.15 16 49 H 0.07 1.12 6.62 -2.38 -0.02 1.10 16 50 H 0.08 1.05 7.01 -2.39 -0.02 1.03 16 51 H 0.06 1.14 8.14 -2.39 -0.02 1.12 16 52 H 0.44 9.71 8.18 -92.71 -0.76 8.96 16 Total: -1.00 -96.24 417.08 -1.54 -97.78 By element: Atomic # 1 Polarization: 52.87 SS G_CDS: -1.99 Total: 50.87 kcal Atomic # 6 Polarization: 45.64 SS G_CDS: 8.85 Total: 54.49 kcal Atomic # 7 Polarization: -105.76 SS G_CDS: -4.55 Total: -110.30 kcal Atomic # 8 Polarization: -88.99 SS G_CDS: -3.85 Total: -92.84 kcal Total: -96.24 -1.54 -97.78 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. REAL300019727557.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 118.301 kcal (2) G-P(sol) polarization free energy of solvation -96.237 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 22.065 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.544 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -97.781 kcal (6) G-S(sol) free energy of system = (1) + (5) 20.520 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.90 seconds