Wall clock time and date at job start Mon Jan 13 2020 22:25:20 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 * 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 1.21919 * 1 3 3 O 1.21919 * 120.00601 * 2 1 4 4 C 1.50702 * 119.99920 * 180.02562 * 2 1 3 5 5 C 1.50703 * 109.46921 * 359.97438 * 4 2 1 6 6 O 1.21281 * 119.99949 * 243.84315 * 5 4 2 7 7 N 1.34774 * 119.99969 * 63.85309 * 5 4 2 8 8 C 1.46893 * 120.47691 * 174.20899 * 7 5 4 9 9 C 1.53320 * 108.76753 * 124.53631 * 8 7 5 10 10 C 1.52754 * 109.10275 * 52.53676 * 9 8 7 11 11 C 1.53421 * 113.47974 * 73.23776 * 10 9 8 12 12 C 1.53845 * 86.96946 * 89.37237 * 11 10 9 13 13 C 1.53006 * 113.60081 * 139.72219 * 12 11 10 14 Xx 1.56994 * 109.47138 * 175.00056 * 13 12 11 15 14 O 1.42003 * 120.00132 * 359.97438 * 14 13 12 16 15 O 1.41998 * 120.00192 * 180.02562 * 14 13 12 17 16 C 1.53400 * 113.52515 * 171.07572 * 10 9 8 18 17 C 1.52757 * 113.00701 * 302.21869 * 10 9 8 19 18 C 1.46882 * 120.47583 * 354.22355 * 7 5 4 20 19 C 1.52998 * 109.47362 * 119.99796 * 4 2 1 21 20 C 1.52999 * 109.47398 * 180.02562 * 20 4 2 22 21 C 1.53004 * 109.46836 * 300.00153 * 21 20 4 23 22 C 1.52995 * 109.47283 * 60.00128 * 22 21 20 24 23 C 1.52999 * 109.47080 * 299.99723 * 23 22 21 25 24 H 1.09002 * 109.58334 * 4.74580 * 8 7 5 26 25 H 1.08997 * 109.58239 * 244.31775 * 8 7 5 27 26 H 1.09005 * 109.52975 * 292.65058 * 9 8 7 28 27 H 1.08998 * 109.59450 * 172.46852 * 9 8 7 29 28 H 1.09001 * 113.62895 * 334.85282 * 11 10 9 30 29 H 1.08998 * 113.70831 * 203.90755 * 11 10 9 31 30 H 1.08992 * 113.60564 * 270.50847 * 12 11 10 32 31 H 1.09004 * 109.47183 * 54.99832 * 13 12 11 33 32 H 1.09000 * 109.46989 * 295.00306 * 13 12 11 34 33 H 0.96698 * 113.99724 * 0.02562 * 15 14 13 35 34 H 0.96695 * 114.00658 * 179.97438 * 16 14 13 36 35 H 1.08998 * 113.62919 * 156.14988 * 17 10 9 37 36 H 1.08991 * 113.63159 * 25.18972 * 17 10 9 38 37 H 1.08997 * 109.53673 * 177.67075 * 18 10 9 39 38 H 1.09002 * 109.53069 * 297.89191 * 18 10 9 40 39 H 1.09005 * 109.58440 * 355.24850 * 19 7 5 41 40 H 1.09000 * 109.58816 * 115.67531 * 19 7 5 42 41 H 1.09000 * 109.47333 * 300.00156 * 20 4 2 43 42 H 1.09006 * 109.46970 * 60.00085 * 20 4 2 44 43 H 1.09004 * 109.47283 * 180.02562 * 21 20 4 45 44 H 1.08993 * 109.46968 * 60.00190 * 21 20 4 46 45 H 1.09000 * 109.47194 * 299.99441 * 22 21 20 47 46 H 1.09003 * 109.46753 * 180.02562 * 22 21 20 48 47 H 1.09000 * 109.47364 * 179.97438 * 23 22 21 49 48 H 1.09000 * 109.47566 * 59.99542 * 23 22 21 50 49 H 1.09003 * 109.47454 * 300.00594 * 24 23 22 51 50 H 1.09001 * 109.47541 * 179.97438 * 24 23 22 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 1.9727 -1.3051 -0.0006 5 6 0.9933 -2.4505 -0.0005 6 8 0.9515 -3.2125 0.9422 7 7 0.1641 -2.6282 -1.0479 8 6 -0.7049 -3.8105 -1.1180 9 6 -2.1570 -3.3463 -1.2817 10 6 -2.2430 -2.3801 -2.4617 11 6 -2.1157 -3.0692 -3.8265 12 6 -3.6444 -3.2388 -3.7920 13 6 -4.3186 -2.9930 -5.1434 14 8 -6.3937 -3.7593 -3.7952 15 8 -6.6944 -3.1621 -6.1620 16 6 -3.6814 -2.0196 -2.8544 17 6 -1.3305 -1.1650 -2.3061 18 6 0.1165 -1.6426 -2.1359 19 6 2.8523 -1.3857 -1.2499 20 6 3.6168 -2.7110 -1.2508 21 6 4.4963 -2.7932 -0.0015 22 6 3.6168 -2.7127 1.2477 23 6 2.8523 -1.3874 1.2486 24 1 -0.6078 -4.3903 -0.2001 25 1 -0.4189 -4.4240 -1.9723 26 1 -2.4827 -2.8410 -0.3724 27 1 -2.7974 -4.2083 -1.4689 28 1 -1.5705 -4.0124 -3.7906 29 1 -1.7671 -2.4085 -4.6203 30 1 -3.9702 -4.1650 -3.3189 31 1 -3.8669 -3.6376 -5.8974 32 1 -4.1866 -1.9499 -5.4309 33 1 -5.7432 -3.8328 -3.0834 34 1 -7.6207 -3.3840 -5.9954 35 1 -3.7656 -1.0677 -3.3785 36 1 -4.3953 -2.1188 -2.0368 37 1 -1.4050 -0.5371 -3.1939 38 1 -1.6312 -0.5935 -1.4280 39 1 0.7547 -0.7943 -1.8886 40 1 0.4604 -2.1036 -3.0619 41 1 2.2256 -1.3276 -2.1398 42 1 3.5607 -0.5572 -1.2495 43 1 4.2438 -2.7682 -2.1406 44 1 2.9082 -3.5392 -1.2514 45 1 5.2050 -1.9650 -0.0010 46 1 5.0413 -3.7372 -0.0024 47 1 4.2433 -2.7717 2.1377 48 1 2.9081 -3.5409 1.2472 49 1 3.5609 -0.5591 1.2491 50 1 2.2252 -1.3302 2.1384 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300009850795.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 22:25:20 Heat of formation + Delta-G solvation = -104.798551 kcal Electronic energy + Delta-G solvation = -33106.536148 eV Core-core repulsion = 28752.723643 eV Total energy + Delta-G solvation = -4353.812505 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 325.212 amu Computer time = 2.50 seconds Orbital eigenvalues (eV) -42.40958 -41.29255 -39.15581 -38.01166 -36.96991 -34.82774 -33.30735 -32.76742 -32.59435 -32.17551 -31.73172 -31.26581 -28.68287 -26.92536 -25.44039 -24.83857 -23.92296 -23.44249 -22.09156 -21.30351 -20.62747 -19.92231 -18.70941 -17.60985 -17.15468 -16.76605 -16.70127 -16.00375 -15.90920 -15.68458 -15.64088 -15.45174 -15.24767 -15.09166 -14.92105 -14.75148 -14.64720 -14.52114 -14.07777 -13.87024 -13.70810 -13.45999 -13.30646 -13.12771 -12.97107 -12.80917 -12.74995 -12.31555 -12.26522 -12.05294 -11.97705 -11.65649 -11.57749 -11.38762 -11.29237 -11.16471 -11.05726 -10.91876 -10.84610 -10.37888 -10.21364 -10.06842 -9.82985 -9.43587 -9.29331 -6.56560 -1.82557 1.76853 2.27390 2.88703 3.01842 3.10268 3.25045 3.50653 3.56799 3.63624 3.77672 3.82156 3.88318 3.90561 4.00991 4.07946 4.22783 4.31189 4.33305 4.39740 4.41991 4.45437 4.47553 4.55043 4.60487 4.64573 4.67814 4.69340 4.71748 4.80874 4.83353 4.89261 4.93680 5.00564 5.04709 5.09534 5.14637 5.17051 5.24318 5.26155 5.29565 5.32199 5.33939 5.39356 5.56862 5.65442 5.86272 6.42354 6.52854 6.88040 7.35833 8.04496 8.39441 Molecular weight = 325.21amu Principal moments of inertia in cm(-1) A = 0.022553 B = 0.003552 C = 0.003433 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1241.226959 B = 7880.321175 C = 8154.712792 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.703 6.703 2 C 0.495 3.505 3 O -0.730 6.730 4 C -0.144 4.144 5 C 0.554 3.446 6 O -0.590 6.590 7 N -0.594 5.594 8 C 0.108 3.892 9 C -0.107 4.107 10 C -0.076 4.076 11 C -0.074 4.074 12 C -0.166 4.166 13 C 0.364 3.636 14 O -0.784 6.784 15 O -0.718 6.718 16 C -0.135 4.135 17 C -0.112 4.112 18 C 0.111 3.889 19 C -0.099 4.099 20 C -0.109 4.109 21 C -0.114 4.114 22 C -0.120 4.120 23 C -0.079 4.079 24 H 0.065 0.935 25 H 0.107 0.893 26 H 0.030 0.970 27 H 0.107 0.893 28 H 0.120 0.880 29 H 0.133 0.867 30 H 0.143 0.857 31 H 0.192 0.808 32 H 0.175 0.825 33 H 0.309 0.691 34 H 0.335 0.665 35 H 0.106 0.894 36 H 0.062 0.938 37 H 0.092 0.908 38 H 0.037 0.963 39 H 0.060 0.940 40 H 0.099 0.901 41 H 0.081 0.919 42 H 0.057 0.943 43 H 0.095 0.905 44 H 0.054 0.946 45 H 0.063 0.937 46 H 0.086 0.914 47 H 0.068 0.932 48 H 0.069 0.931 49 H 0.054 0.946 50 H 0.021 0.979 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.600 -11.531 -13.667 18.464 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 -0.620 6.620 2 C 0.333 3.667 3 O -0.648 6.648 4 C -0.149 4.149 5 C 0.343 3.657 6 O -0.472 6.472 7 N -0.325 5.325 8 C -0.013 4.013 9 C -0.145 4.145 10 C -0.076 4.076 11 C -0.110 4.110 12 C -0.184 4.184 13 C 0.324 3.676 14 O -0.613 6.613 15 O -0.550 6.550 16 C -0.172 4.172 17 C -0.150 4.150 18 C -0.011 4.011 19 C -0.137 4.137 20 C -0.146 4.146 21 C -0.151 4.151 22 C -0.157 4.157 23 C -0.117 4.117 24 H 0.083 0.917 25 H 0.125 0.875 26 H 0.049 0.951 27 H 0.125 0.875 28 H 0.138 0.862 29 H 0.151 0.849 30 H 0.160 0.840 31 H 0.210 0.790 32 H 0.192 0.808 33 H 0.142 0.858 34 H 0.169 0.831 35 H 0.125 0.875 36 H 0.081 0.919 37 H 0.111 0.889 38 H 0.056 0.944 39 H 0.078 0.922 40 H 0.117 0.883 41 H 0.099 0.901 42 H 0.076 0.924 43 H 0.113 0.887 44 H 0.073 0.927 45 H 0.082 0.918 46 H 0.104 0.896 47 H 0.086 0.914 48 H 0.088 0.912 49 H 0.073 0.927 50 H 0.040 0.960 Dipole moment (debyes) X Y Z Total from point charges 4.598 -11.331 -13.889 18.506 hybrid contribution -1.097 0.547 1.845 2.215 sum 3.500 -10.785 -12.044 16.542 Atomic orbital electron populations 1.90622 1.18434 1.90905 1.62060 1.18417 0.86135 0.86813 0.75330 1.90604 1.74509 1.36060 1.63626 1.21880 0.96990 0.96444 0.99581 1.20165 0.80628 0.83690 0.81170 1.90466 1.72391 1.48856 1.35531 1.47778 1.39311 1.23710 1.21676 1.21746 0.89406 0.86925 1.03225 1.21669 0.96288 0.99460 0.97050 1.21388 0.95613 0.95356 0.95293 1.23334 0.86710 1.04330 0.96644 1.24182 0.95875 1.03212 0.95126 1.33075 0.27485 1.06858 1.00178 1.94113 1.38060 1.93899 1.35226 1.93254 1.26580 1.93081 1.42088 1.23355 0.96018 0.98064 0.99779 1.21762 0.93986 0.97046 1.02200 1.21984 0.98412 0.91579 0.89124 1.21662 0.97954 0.99284 0.94799 1.21540 0.98550 0.95281 0.99245 1.21542 0.97409 1.02641 0.93507 1.21674 0.98559 0.96347 0.99165 1.21067 0.96998 0.99078 0.94546 0.91676 0.87468 0.95126 0.87456 0.86150 0.84876 0.83965 0.79030 0.80770 0.85846 0.83144 0.87523 0.91879 0.88914 0.94436 0.92155 0.88273 0.90118 0.92413 0.88658 0.92707 0.91811 0.89577 0.91368 0.91242 0.92735 0.96016 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 -0.70 -44.68 13.39 19.06 0.26 -44.42 16 2 C 0.50 29.82 5.04 71.24 0.36 30.18 16 3 O -0.73 -49.27 17.67 19.06 0.34 -48.93 16 4 C -0.14 -6.76 0.43 -53.67 -0.02 -6.78 16 5 C 0.55 24.48 4.34 87.66 0.38 24.86 16 6 O -0.59 -28.47 13.20 -3.03 -0.04 -28.51 16 7 N -0.59 -20.44 2.82 -818.59 -2.31 -22.74 16 8 C 0.11 2.73 6.29 86.41 0.54 3.28 16 9 C -0.11 -2.30 5.20 30.62 0.16 -2.14 16 10 C -0.08 -1.25 0.76 -52.07 -0.04 -1.29 16 11 C -0.07 -0.24 6.41 31.02 0.20 -0.04 16 12 C -0.17 -0.89 2.50 -10.22 -0.03 -0.91 16 13 C 0.36 1.44 9.53 71.98 0.69 2.13 16 14 O -0.78 -28.05 17.75 -127.47 -2.26 -30.31 16 15 O -0.72 -24.76 17.78 -127.47 -2.27 -27.03 16 16 C -0.13 -1.83 6.63 31.02 0.21 -1.63 16 17 C -0.11 -3.02 5.04 30.62 0.15 -2.87 16 18 C 0.11 3.39 3.59 86.41 0.31 3.70 16 19 C -0.10 -3.69 4.33 30.59 0.13 -3.56 16 20 C -0.11 -3.05 5.70 30.60 0.17 -2.87 16 21 C -0.11 -3.20 5.92 30.59 0.18 -3.02 16 22 C -0.12 -4.30 5.63 30.59 0.17 -4.13 16 23 C -0.08 -3.63 4.27 30.60 0.13 -3.50 16 24 H 0.06 1.99 6.98 -2.39 -0.02 1.97 16 25 H 0.11 1.68 7.41 -2.39 -0.02 1.66 16 26 H 0.03 0.94 8.14 -2.38 -0.02 0.92 16 27 H 0.11 1.53 7.31 -2.39 -0.02 1.51 16 28 H 0.12 0.00 7.32 -2.39 -0.02 -0.02 16 29 H 0.13 -0.37 8.04 -2.39 -0.02 -0.39 16 30 H 0.14 0.93 6.35 -2.39 -0.02 0.91 16 31 H 0.19 -1.16 8.14 -2.38 -0.02 -1.18 16 32 H 0.17 -0.45 7.84 -2.39 -0.02 -0.47 16 33 H 0.31 8.40 6.29 -74.06 -0.47 7.93 16 34 H 0.33 11.64 9.20 -74.06 -0.68 10.96 16 35 H 0.11 1.21 7.85 -2.39 -0.02 1.19 16 36 H 0.06 1.20 8.09 -2.39 -0.02 1.18 16 37 H 0.09 1.90 8.12 -2.39 -0.02 1.88 16 38 H 0.04 1.52 6.49 -2.39 -0.02 1.51 16 39 H 0.06 2.48 3.10 -2.38 -0.01 2.47 16 40 H 0.10 1.96 7.99 -2.39 -0.02 1.94 16 41 H 0.08 2.72 4.78 -2.39 -0.01 2.71 16 42 H 0.06 2.31 8.09 -2.38 -0.02 2.29 16 43 H 0.09 2.00 8.14 -2.39 -0.02 1.98 16 44 H 0.05 1.56 7.22 -2.39 -0.02 1.55 16 45 H 0.06 1.75 8.14 -2.39 -0.02 1.73 16 46 H 0.09 1.91 8.14 -2.39 -0.02 1.90 16 47 H 0.07 2.17 8.14 -2.39 -0.02 2.15 16 48 H 0.07 2.72 5.65 -2.39 -0.01 2.71 16 49 H 0.05 2.56 8.09 -2.39 -0.02 2.54 16 50 H 0.02 1.09 8.06 -2.39 -0.02 1.07 16 Total: -1.00 -111.76 363.33 -4.17 -115.93 By element: Atomic # 1 Polarization: 56.19 SS G_CDS: -1.59 Total: 54.60 kcal Atomic # 6 Polarization: 27.71 SS G_CDS: 3.70 Total: 31.41 kcal Atomic # 7 Polarization: -20.44 SS G_CDS: -2.31 Total: -22.74 kcal Atomic # 8 Polarization: -175.22 SS G_CDS: -3.98 Total: -179.20 kcal Total: -111.76 -4.17 -115.93 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. REAL300009850795.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 11.132 kcal (2) G-P(sol) polarization free energy of solvation -111.761 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -100.629 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.170 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -115.930 kcal (6) G-S(sol) free energy of system = (1) + (5) -104.799 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.51 seconds