Wall clock time and date at job start Mon Jan 13 2020 20:52:07 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= 0 * 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 1.52996 * 1 3 3 C 1.53004 * 110.43815 * 2 1 4 4 O 1.44319 * 110.39563 * 122.35871 * 2 1 3 5 Xx 1.43469 * 104.66116 * 142.48123 * 4 2 1 6 5 C 1.56996 * 127.55351 * 140.38926 * 5 4 2 7 6 C 1.52998 * 109.47296 * 180.02562 * 6 5 4 8 7 C 1.55157 * 111.00288 * 66.45737 * 7 6 5 9 8 C 1.54324 * 102.94166 * 153.57828 * 8 7 6 10 9 N 1.47023 * 107.27225 * 337.80668 * 9 8 7 11 10 C 1.34772 * 125.64997 * 178.91087 * 10 9 8 12 11 O 1.21279 * 120.00159 * 180.02562 * 11 10 9 13 12 C 1.50707 * 119.99926 * 0.02562 * 11 10 9 14 13 H 1.08990 * 109.46905 * 40.00676 * 13 11 10 15 14 N 1.46898 * 109.47045 * 160.00562 * 13 11 10 16 15 H 1.00903 * 109.47166 * 59.99671 * 15 13 11 17 16 H 1.00898 * 109.47577 * 180.02562 * 15 13 11 18 17 H 1.00901 * 109.47262 * 300.00269 * 15 13 11 19 18 C 1.52996 * 109.47058 * 280.00535 * 13 11 10 20 19 C 1.52998 * 109.46929 * 175.00132 * 19 13 11 21 20 C 1.50706 * 109.47348 * 179.97438 * 20 19 13 22 21 O 1.21924 * 119.99602 * 359.97438 * 21 20 19 23 22 O 1.21919 * 120.00320 * 179.72438 * 21 20 19 24 23 C 1.47426 * 108.70308 * 359.16783 * 10 9 8 25 24 O 1.43468 * 104.89114 * 320.65758 * 5 4 2 26 25 C 1.43959 * 104.84988 * 39.29413 * 25 5 4 27 26 C 1.53000 * 110.52924 * 217.70884 * 26 25 5 28 27 C 1.52998 * 110.31607 * 95.38858 * 26 25 5 29 28 H 1.08998 * 109.47346 * 299.08432 * 1 2 3 30 29 H 1.08997 * 109.47349 * 59.09721 * 1 2 3 31 30 H 1.09013 * 109.46834 * 179.09467 * 1 2 3 32 31 H 1.08999 * 109.47303 * 180.90413 * 3 2 1 33 32 H 1.08996 * 109.47247 * 300.91179 * 3 2 1 34 33 H 1.09005 * 109.46673 * 60.90398 * 3 2 1 35 34 H 1.08997 * 109.47195 * 60.00234 * 6 5 4 36 35 H 1.08999 * 109.47456 * 300.00486 * 6 5 4 37 36 H 1.08995 * 110.91613 * 302.55020 * 7 6 5 38 37 H 1.09001 * 110.72344 * 35.21371 * 8 7 6 39 38 H 1.09003 * 110.71976 * 271.93773 * 8 7 6 40 39 H 1.09001 * 109.88344 * 218.38963 * 9 8 7 41 40 H 1.08997 * 110.01293 * 97.29352 * 9 8 7 42 41 H 1.09000 * 109.47441 * 55.00222 * 19 13 11 43 42 H 1.09002 * 109.47087 * 294.99668 * 19 13 11 44 43 H 1.09001 * 109.47671 * 60.00109 * 20 19 13 45 44 H 1.08998 * 109.47454 * 300.00107 * 20 19 13 46 45 H 1.08999 * 110.36792 * 142.74061 * 24 10 9 47 46 H 1.09003 * 110.36421 * 265.06543 * 24 10 9 48 47 H 1.09005 * 109.46648 * 175.40406 * 27 26 25 49 48 H 1.09002 * 109.47076 * 295.39639 * 27 26 25 50 49 H 1.08994 * 109.47592 * 55.40230 * 27 26 25 51 50 H 1.08998 * 109.47120 * 304.72061 * 28 26 25 52 51 H 1.09001 * 109.47205 * 64.72265 * 28 26 25 53 52 H 1.09009 * 109.47146 * 184.72607 * 28 26 25 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 2.0642 1.4337 0.0000 4 8 2.0329 -0.7240 1.1427 5 6 4.5598 -1.6303 1.3924 6 6 5.5071 -2.4237 0.4901 7 6 5.9007 -1.5997 -0.7642 8 6 7.2756 -2.1875 -1.1463 9 7 7.8312 -2.8181 0.0599 10 6 9.0118 -3.4637 0.1360 11 8 9.3714 -3.9481 1.1880 12 6 9.8852 -3.5836 -1.0864 13 1 9.8626 -2.6463 -1.6423 14 7 11.2648 -3.8762 -0.6756 15 1 11.2857 -4.7438 -0.1609 16 1 11.8497 -3.9561 -1.4939 17 1 11.6070 -3.1294 -0.0897 18 6 9.3664 -4.7161 -1.9747 19 6 10.1751 -4.7572 -3.2728 20 6 9.6646 -5.8732 -4.1477 21 8 8.7399 -6.5712 -3.7677 22 8 10.1732 -6.0751 -5.2371 23 6 6.8802 -2.6327 1.1711 24 8 2.8275 -1.8602 -0.6607 25 6 2.0674 -0.7737 -1.2212 26 6 0.9089 -1.3087 -2.0653 27 6 2.9709 0.1260 -2.0669 28 1 -0.3634 0.4995 0.8981 29 1 -0.3634 0.5278 -0.8817 30 1 -0.3633 -1.0277 -0.0162 31 1 3.1540 1.4154 -0.0162 32 1 1.6964 1.9585 -0.8817 33 1 1.7228 1.9486 0.8980 34 1 4.3907 -2.1822 2.3169 35 1 5.0044 -0.6622 1.6233 36 1 5.0657 -3.3793 0.2072 37 1 5.9886 -0.5414 -0.5185 38 1 5.1797 -1.7517 -1.5674 39 1 7.9375 -1.3912 -1.4867 40 1 7.1571 -2.9325 -1.9330 41 1 8.3154 -4.5436 -2.2067 42 1 9.4717 -5.6661 -1.4508 43 1 11.2261 -4.9297 -3.0409 44 1 10.0699 -3.8072 -3.7968 45 1 6.8591 -3.5197 1.8043 46 1 7.1482 -1.7535 1.7570 47 1 0.2981 -0.4756 -2.4135 48 1 1.3051 -1.8521 -2.9231 49 1 0.2982 -1.9792 -1.4609 50 1 3.8125 0.4659 -1.4634 51 1 3.3419 -0.4350 -2.9246 52 1 2.4018 0.9881 -2.4150 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008423004.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 20:52:07 Heat of formation + Delta-G solvation = -33.618615 kcal Electronic energy + Delta-G solvation = -32253.145198 eV Core-core repulsion = 27796.026157 eV Total energy + Delta-G solvation = -4457.119040 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.231 amu Computer time = 3.14 seconds Orbital eigenvalues (eV) -42.29635 -40.16540 -39.52933 -39.09018 -38.25846 -35.09070 -34.60888 -33.73212 -33.44667 -31.55323 -30.90448 -29.94780 -29.52602 -29.51112 -26.94405 -26.46361 -24.66944 -23.59793 -22.96184 -21.70431 -21.18353 -20.19555 -19.47041 -19.12695 -18.54055 -17.92045 -17.67270 -17.30799 -16.65976 -16.58135 -16.38634 -16.22905 -16.05615 -15.75813 -15.45541 -15.33816 -15.11986 -14.83807 -14.33838 -14.21925 -14.15928 -13.91031 -13.80026 -13.56436 -13.42961 -13.27858 -13.23319 -13.00434 -12.91218 -12.87450 -12.70859 -12.39462 -12.27675 -12.16179 -12.11322 -11.88209 -11.80269 -11.71655 -11.46499 -10.42685 -10.31812 -10.04107 -9.81788 -9.64763 -9.50433 -9.11367 -5.48915 -1.97101 0.92256 0.98501 1.66616 2.56713 2.69030 2.93314 3.01057 3.13025 3.20594 3.36255 3.51010 3.51941 3.72846 3.85326 3.91470 4.02118 4.03322 4.06633 4.10307 4.12998 4.13855 4.20807 4.28459 4.33404 4.36019 4.43559 4.44030 4.59557 4.61366 4.66077 4.67721 4.69424 4.71953 4.75725 4.80174 4.81617 4.83545 4.97308 5.04294 5.04728 5.06211 5.13089 5.17776 5.21237 5.24243 5.43413 5.62182 5.97785 6.13140 6.49540 6.68749 8.13339 8.26499 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.153 4.153 2 C 0.146 3.854 3 C -0.143 4.143 4 O -0.653 6.653 5 C 0.384 3.616 6 C -0.168 4.168 7 C -0.124 4.124 8 C 0.081 3.919 9 N -0.600 5.600 10 C 0.529 3.471 11 O -0.549 6.549 12 C 0.046 3.954 13 H 0.206 0.794 14 N -0.604 5.604 15 H 0.445 0.555 16 H 0.456 0.544 17 H 0.457 0.543 18 C -0.109 4.109 19 C -0.168 4.168 20 C 0.446 3.554 21 O -0.743 6.743 22 O -0.759 6.759 23 C 0.140 3.860 24 O -0.613 6.613 25 C 0.144 3.856 26 C -0.154 4.154 27 C -0.142 4.142 28 H 0.054 0.946 29 H 0.070 0.930 30 H 0.038 0.962 31 H 0.075 0.925 32 H 0.068 0.932 33 H 0.055 0.945 34 H 0.178 0.822 35 H 0.196 0.804 36 H 0.105 0.895 37 H 0.118 0.882 38 H 0.076 0.924 39 H 0.128 0.872 40 H 0.068 0.932 41 H 0.082 0.918 42 H 0.076 0.924 43 H 0.113 0.887 44 H 0.107 0.893 45 H 0.102 0.898 46 H 0.134 0.866 47 H 0.070 0.930 48 H 0.053 0.947 49 H 0.037 0.963 50 H 0.078 0.922 51 H 0.056 0.944 52 H 0.066 0.934 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.224 18.491 18.283 30.650 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 -0.210 4.210 2 C 0.089 3.911 3 C -0.200 4.200 4 O -0.594 6.594 5 C 0.346 3.654 6 C -0.187 4.187 7 C -0.162 4.162 8 C -0.041 4.041 9 N -0.332 5.332 10 C 0.316 3.684 11 O -0.427 6.427 12 C -0.064 4.064 13 H 0.222 0.778 14 N -0.012 5.012 15 H 0.276 0.724 16 H 0.291 0.709 17 H 0.290 0.710 18 C -0.148 4.148 19 C -0.207 4.207 20 C 0.287 3.713 21 O -0.662 6.662 22 O -0.679 6.679 23 C 0.018 3.982 24 O -0.553 6.553 25 C 0.087 3.913 26 C -0.211 4.211 27 C -0.199 4.199 28 H 0.073 0.927 29 H 0.089 0.911 30 H 0.057 0.943 31 H 0.094 0.906 32 H 0.087 0.913 33 H 0.073 0.927 34 H 0.195 0.805 35 H 0.213 0.787 36 H 0.123 0.877 37 H 0.137 0.863 38 H 0.095 0.905 39 H 0.146 0.854 40 H 0.086 0.914 41 H 0.101 0.899 42 H 0.095 0.905 43 H 0.131 0.869 44 H 0.125 0.875 45 H 0.121 0.879 46 H 0.151 0.849 47 H 0.089 0.911 48 H 0.072 0.928 49 H 0.056 0.944 50 H 0.097 0.903 51 H 0.075 0.925 52 H 0.085 0.915 Dipole moment (debyes) X Y Z Total from point charges 16.435 17.563 18.917 30.601 hybrid contribution -1.501 -0.761 -0.993 1.954 sum 14.934 16.802 17.925 28.752 Atomic orbital electron populations 1.22473 0.96203 1.00907 1.01456 1.23009 0.90852 0.89616 0.87621 1.22453 1.02338 0.93489 1.01730 1.94856 1.76891 1.60215 1.27446 1.32479 0.43322 1.06902 0.82689 1.23479 0.93654 1.02613 0.98974 1.22885 0.95361 1.00888 0.97062 1.22608 0.95956 0.98838 0.86651 1.48215 1.18020 1.54004 1.12925 1.19793 0.81976 0.77619 0.88989 1.90930 1.72849 1.47723 1.31194 1.22747 0.82138 1.06443 0.95041 0.77763 1.42022 1.12823 1.23493 1.22830 0.72384 0.70946 0.71010 1.21555 1.02316 0.96789 0.94118 1.22270 1.01388 1.00945 0.96051 1.19868 0.81502 0.84748 0.85230 1.90668 1.38616 1.57062 1.79823 1.90693 1.67899 1.78679 1.30641 1.22141 0.81107 1.06204 0.88746 1.94790 1.68947 1.42900 1.48657 1.22977 0.91708 0.90900 0.85698 1.22490 0.99079 1.00889 0.98686 1.22480 0.99760 0.99180 0.98502 0.92732 0.91088 0.94289 0.90604 0.91302 0.92659 0.80454 0.78667 0.87661 0.86344 0.90490 0.85449 0.91383 0.89949 0.90513 0.86926 0.87503 0.87938 0.84855 0.91108 0.92837 0.94414 0.90327 0.92527 0.91486 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 26. 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 -0.15 -1.65 7.79 71.98 0.56 -1.09 16 2 C 0.15 1.44 1.57 -10.38 -0.02 1.42 16 3 C -0.14 -0.28 7.79 71.98 0.56 0.28 16 4 O -0.65 -9.50 14.24 -125.78 -1.79 -11.29 16 5 C 0.38 -7.79 9.84 71.98 0.71 -7.08 16 6 C -0.17 3.32 3.00 -9.48 -0.03 3.30 16 7 C -0.12 2.33 6.05 31.78 0.19 2.52 16 8 C 0.08 -1.82 6.18 86.73 0.54 -1.29 16 9 N -0.60 14.24 3.33 -812.22 -2.70 11.54 16 10 C 0.53 -13.13 7.04 87.66 0.62 -12.52 16 11 O -0.55 10.55 16.47 -3.03 -0.05 10.50 16 12 C 0.05 -1.46 2.44 44.17 0.11 -1.35 16 13 H 0.21 -8.19 7.52 -2.39 -0.02 -8.21 16 14 N -0.60 26.74 3.91 -171.81 -0.67 26.07 16 15 H 0.45 -19.09 8.46 -89.69 -0.76 -19.85 16 16 H 0.46 -21.66 7.26 -89.70 -0.65 -22.31 16 17 H 0.46 -23.85 8.96 -89.69 -0.80 -24.66 16 18 C -0.11 1.32 4.10 30.59 0.13 1.45 16 19 C -0.17 0.25 5.53 29.85 0.17 0.42 16 20 C 0.45 13.36 8.06 71.24 0.57 13.93 16 21 O -0.74 -29.17 16.88 19.04 0.32 -28.85 16 22 O -0.76 -32.65 18.00 19.06 0.34 -32.30 16 23 C 0.14 -3.54 6.37 86.78 0.55 -2.99 16 24 O -0.61 -7.39 12.59 -125.78 -1.58 -8.97 16 25 C 0.14 1.32 1.56 -10.38 -0.02 1.30 16 26 C -0.15 -1.69 7.78 71.98 0.56 -1.13 16 27 C -0.14 -0.12 7.77 71.98 0.56 0.44 16 28 H 0.05 0.59 8.14 -2.39 -0.02 0.57 16 29 H 0.07 0.45 7.00 -2.39 -0.02 0.43 16 30 H 0.04 0.58 6.61 -2.38 -0.02 0.57 16 31 H 0.08 -0.21 6.61 -2.39 -0.02 -0.23 16 32 H 0.07 -0.04 7.00 -2.39 -0.02 -0.06 16 33 H 0.05 0.17 8.14 -2.38 -0.02 0.15 16 34 H 0.18 -4.75 8.14 -2.39 -0.02 -4.77 16 35 H 0.20 -6.12 8.11 -2.39 -0.02 -6.14 16 36 H 0.11 -1.25 8.14 -2.39 -0.02 -1.26 16 37 H 0.12 -2.90 8.01 -2.39 -0.02 -2.92 16 38 H 0.08 -0.67 7.42 -2.39 -0.02 -0.69 16 39 H 0.13 -3.82 7.94 -2.39 -0.02 -3.84 16 40 H 0.07 -1.11 6.68 -2.39 -0.02 -1.12 16 41 H 0.08 -0.39 6.56 -2.39 -0.02 -0.41 16 42 H 0.08 -0.57 8.10 -2.39 -0.02 -0.59 16 43 H 0.11 -1.41 6.75 -2.39 -0.02 -1.43 16 44 H 0.11 -0.71 8.14 -2.39 -0.02 -0.72 16 45 H 0.10 -2.35 8.04 -2.39 -0.02 -2.37 16 46 H 0.13 -4.39 8.03 -2.39 -0.02 -4.41 16 47 H 0.07 0.48 6.90 -2.38 -0.02 0.46 16 48 H 0.05 0.60 8.14 -2.39 -0.02 0.58 16 49 H 0.04 0.58 6.72 -2.39 -0.02 0.56 16 50 H 0.08 -0.34 6.72 -2.39 -0.02 -0.36 16 51 H 0.06 0.10 8.14 -2.39 -0.02 0.08 16 52 H 0.07 -0.07 6.90 -2.38 -0.02 -0.08 16 Total: 0.00 -135.67 397.57 -3.05 -138.72 By element: Atomic # 1 Polarization: -100.35 SS G_CDS: -2.68 Total: -103.03 kcal Atomic # 6 Polarization: -8.14 SS G_CDS: 5.76 Total: -2.38 kcal Atomic # 7 Polarization: 40.98 SS G_CDS: -3.37 Total: 37.61 kcal Atomic # 8 Polarization: -68.16 SS G_CDS: -2.76 Total: -70.92 kcal Total: -135.67 -3.05 -138.72 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. REAL300008423004.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 105.103 kcal (2) G-P(sol) polarization free energy of solvation -135.668 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -30.565 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.054 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -138.722 kcal (6) G-S(sol) free energy of system = (1) + (5) -33.619 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.14 seconds