Wall clock time and date at job start Mon Jan 13 2020 22:46:47 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 1.53004 * 1 3 3 C 1.52994 * 115.56101 * 2 1 4 4 C 1.53069 * 117.51145 * 214.29965 * 2 1 3 5 5 C 1.53001 * 117.49397 * 145.03653 * 4 2 1 6 6 C 1.52999 * 117.53550 * 359.97438 * 4 2 1 7 7 C 1.52994 * 59.98434 * 252.52180 * 4 2 1 8 8 C 1.50697 * 117.50255 * 252.49987 * 7 4 2 9 9 O 1.21922 * 120.00347 * 288.82837 * 8 7 4 10 10 O 1.21929 * 120.00074 * 108.82232 * 8 7 4 11 11 C 1.50703 * 117.49867 * 107.50386 * 7 4 2 12 12 O 1.21280 * 119.99732 * 265.01947 * 11 7 4 13 13 N 1.34773 * 120.00116 * 85.02061 * 11 7 4 14 14 C 1.47533 * 125.66053 * 353.73654 * 13 11 7 15 15 C 1.55133 * 104.99778 * 203.94691 * 14 13 11 16 16 C 1.53947 * 101.42552 * 324.26017 * 15 14 13 17 17 C 1.52510 * 115.78023 * 264.92468 * 16 15 14 18 18 C 1.54022 * 86.67717 * 217.22417 * 17 16 15 19 19 C 1.52995 * 113.57645 * 139.08065 * 18 17 16 20 Xx 1.56998 * 109.47153 * 176.40456 * 19 18 17 21 20 O 1.41999 * 120.00004 * 179.97438 * 20 19 18 22 21 O 1.41997 * 119.99859 * 0.02562 * 20 19 18 23 22 C 1.52650 * 115.86036 * 163.34508 * 16 15 14 24 23 C 1.47339 * 125.65923 * 173.76278 * 13 11 7 25 24 H 1.09001 * 109.46988 * 298.36279 * 1 2 3 26 25 H 1.09006 * 109.47141 * 58.36370 * 1 2 3 27 26 H 1.09003 * 109.46846 * 178.36238 * 1 2 3 28 27 H 1.08995 * 109.47624 * 226.80121 * 3 2 1 29 28 H 1.09004 * 109.47235 * 346.80819 * 3 2 1 30 29 H 1.09008 * 109.47219 * 106.79994 * 3 2 1 31 30 H 1.08996 * 109.47497 * 179.97438 * 5 4 2 32 31 H 1.08998 * 109.46945 * 299.99520 * 5 4 2 33 32 H 1.09010 * 109.47142 * 59.99080 * 5 4 2 34 33 H 1.09007 * 109.46778 * 305.05248 * 6 4 2 35 34 H 1.08996 * 109.47346 * 65.05951 * 6 4 2 36 35 H 1.09008 * 109.46938 * 185.06027 * 6 4 2 37 36 H 1.08999 * 110.33124 * 322.83543 * 14 13 11 38 37 H 1.09001 * 110.33232 * 85.06651 * 14 13 11 39 38 H 1.08997 * 111.03691 * 206.21547 * 15 14 13 40 39 H 1.09000 * 111.02742 * 82.28985 * 15 14 13 41 40 H 1.08990 * 113.68256 * 102.77916 * 17 16 15 42 41 H 1.09000 * 113.76704 * 331.67389 * 17 16 15 43 42 H 1.08996 * 113.57202 * 269.78004 * 18 17 16 44 43 H 1.09004 * 109.46819 * 296.40511 * 19 18 17 45 44 H 1.09004 * 109.47327 * 56.39933 * 19 18 17 46 45 H 0.96698 * 114.00348 * 180.02562 * 21 20 19 47 46 H 0.96700 * 113.99629 * 180.02562 * 22 20 19 48 47 H 1.09009 * 113.68187 * 28.28187 * 23 16 15 49 48 H 1.08997 * 113.72589 * 257.13143 * 23 16 15 50 49 H 1.09007 * 109.97767 * 58.66224 * 24 13 11 51 50 H 1.09005 * 110.01034 * 297.40449 * 24 13 11 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 2.1902 1.3802 0.0000 4 6 2.2371 -1.1215 -0.7650 5 6 3.5499 -0.7763 -1.4710 6 6 1.3606 -2.1578 -1.4712 7 6 2.2365 -1.1210 0.7649 8 6 3.5290 -0.7810 1.4612 9 8 4.4582 -1.5701 1.4412 10 8 3.6455 0.2833 2.0446 11 6 1.3721 -2.1407 1.4607 12 8 0.2531 -1.8424 1.8210 13 7 1.8425 -3.3840 1.6826 14 6 3.1245 -3.9198 1.1867 15 6 2.9309 -5.4586 1.1544 16 6 2.0474 -5.6810 2.3953 17 6 2.7855 -6.0533 3.6770 18 6 1.5979 -6.9846 3.9841 19 6 2.0150 -8.3359 4.5680 20 8 0.8645 -10.4662 5.4892 21 8 -0.5564 -8.6231 4.6936 22 6 1.3280 -7.0253 2.4683 23 6 1.1615 -4.4339 2.4603 24 1 -0.3633 0.4882 0.9043 25 1 -0.3634 0.5391 -0.8750 26 1 -0.3633 -1.0273 -0.0294 27 1 2.9815 1.4045 -0.7491 28 1 1.4443 2.1397 -0.2345 29 1 2.6149 1.5798 0.9839 30 1 3.9381 -1.6639 -1.9705 31 1 3.3711 0.0067 -2.2079 32 1 4.2758 -0.4258 -0.7373 33 1 0.6690 -2.5985 -0.7531 34 1 0.7969 -1.6740 -2.2688 35 1 1.9915 -2.9393 -1.8947 36 1 3.3304 -3.5426 0.1850 37 1 3.9343 -3.6540 1.8662 38 1 3.8853 -5.9753 1.2558 39 1 2.4146 -5.7689 0.2459 40 1 2.8866 -5.2265 4.3799 41 1 3.7234 -6.5817 3.5061 42 1 0.8037 -6.5043 4.5555 43 1 2.6078 -8.8815 3.8337 44 1 2.6092 -8.1752 5.4676 45 1 0.0212 -10.9004 5.6773 46 1 -1.2829 -9.2085 4.9477 47 1 1.8510 -7.8304 1.9519 48 1 0.2704 -6.9713 2.2104 49 1 0.1857 -4.6471 2.0237 50 1 1.0439 -4.1141 3.4958 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 REAL300009850857.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 22:46:47 Heat of formation + Delta-G solvation = -74.358660 kcal Electronic energy + Delta-G solvation = -32627.135312 eV Core-core repulsion = 28274.642780 eV Total energy + Delta-G solvation = -4352.492532 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 = 1.39 seconds Orbital eigenvalues (eV) -42.31420 -41.42699 -39.32243 -38.21213 -37.04649 -34.81715 -32.80936 -32.32482 -32.17368 -31.91349 -30.35816 -29.68729 -29.52061 -27.38567 -27.09280 -27.02835 -24.54551 -23.29220 -21.72751 -21.45989 -19.69514 -18.96625 -18.79718 -17.74806 -17.42124 -16.90112 -16.53943 -16.23128 -15.66003 -15.65404 -15.50707 -15.37505 -15.19996 -14.99761 -14.72376 -14.45811 -14.35939 -14.23688 -14.18266 -13.83339 -13.48476 -13.41551 -13.31983 -13.25447 -13.22000 -13.11135 -12.91464 -12.75073 -12.69428 -12.66125 -12.14501 -11.89812 -11.70417 -11.41212 -11.34799 -11.30995 -10.92928 -10.81567 -10.47035 -10.29707 -10.11580 -9.99994 -9.89695 -9.62457 -9.29722 -6.30634 -1.87367 1.45364 1.98037 2.64211 2.78403 3.04161 3.09964 3.11878 3.31865 3.40588 3.55827 3.65081 3.74641 3.76314 3.79010 3.88454 4.06757 4.20509 4.22837 4.32467 4.40370 4.44459 4.53519 4.56350 4.62435 4.63345 4.67912 4.68957 4.76153 4.81699 4.86661 4.90022 4.90784 4.94077 4.95655 4.97669 5.01067 5.05434 5.07351 5.10973 5.15990 5.23249 5.34205 5.35478 5.44583 5.50581 5.67812 6.43997 6.62803 6.81208 7.13579 8.07340 8.48587 Molecular weight = 325.21amu Principal moments of inertia in cm(-1) A = 0.021183 B = 0.003466 C = 0.003352 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1321.476034 B = 8076.504263 C = 8352.025887 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.091 4.091 2 C -0.093 4.093 3 C -0.126 4.126 4 C -0.075 4.075 5 C -0.107 4.107 6 C -0.104 4.104 7 C -0.223 4.223 8 C 0.530 3.470 9 O -0.696 6.696 10 O -0.723 6.723 11 C 0.574 3.426 12 O -0.581 6.581 13 N -0.612 5.612 14 C 0.111 3.889 15 C -0.101 4.101 16 C -0.092 4.092 17 C -0.071 4.071 18 C -0.171 4.171 19 C 0.408 3.592 20 O -0.799 6.799 21 O -0.750 6.750 22 C -0.102 4.102 23 C 0.123 3.877 24 H 0.038 0.962 25 H 0.077 0.923 26 H 0.056 0.944 27 H 0.057 0.943 28 H 0.071 0.929 29 H 0.057 0.943 30 H 0.077 0.923 31 H 0.079 0.921 32 H 0.027 0.973 33 H 0.037 0.963 34 H 0.084 0.916 35 H 0.079 0.921 36 H 0.060 0.940 37 H 0.058 0.942 38 H 0.125 0.875 39 H 0.091 0.909 40 H 0.087 0.913 41 H 0.154 0.846 42 H 0.115 0.885 43 H 0.193 0.807 44 H 0.182 0.818 45 H 0.323 0.677 46 H 0.323 0.677 47 H 0.138 0.862 48 H 0.065 0.935 49 H 0.063 0.937 50 H 0.050 0.950 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.943 -13.429 -6.070 14.767 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 -0.148 4.148 2 C -0.094 4.094 3 C -0.183 4.183 4 C -0.075 4.075 5 C -0.164 4.164 6 C -0.160 4.160 7 C -0.228 4.228 8 C 0.367 3.633 9 O -0.612 6.612 10 O -0.641 6.641 11 C 0.365 3.635 12 O -0.462 6.462 13 N -0.344 5.344 14 C -0.011 4.011 15 C -0.139 4.139 16 C -0.092 4.092 17 C -0.108 4.108 18 C -0.189 4.189 19 C 0.370 3.630 20 O -0.630 6.630 21 O -0.582 6.582 22 C -0.139 4.139 23 C 0.001 3.999 24 H 0.057 0.943 25 H 0.096 0.904 26 H 0.075 0.925 27 H 0.076 0.924 28 H 0.090 0.910 29 H 0.075 0.925 30 H 0.096 0.904 31 H 0.098 0.902 32 H 0.046 0.954 33 H 0.056 0.944 34 H 0.103 0.897 35 H 0.098 0.902 36 H 0.079 0.921 37 H 0.077 0.923 38 H 0.143 0.857 39 H 0.109 0.891 40 H 0.106 0.894 41 H 0.172 0.828 42 H 0.133 0.867 43 H 0.211 0.789 44 H 0.199 0.801 45 H 0.156 0.844 46 H 0.157 0.843 47 H 0.156 0.844 48 H 0.084 0.916 49 H 0.082 0.918 50 H 0.069 0.931 Dipole moment (debyes) X Y Z Total from point charges 1.994 -12.270 -6.063 13.831 hybrid contribution -1.949 -0.116 1.086 2.234 sum 0.045 -12.386 -4.976 13.348 Atomic orbital electron populations 1.21238 0.90764 1.02009 1.00814 1.21783 0.95390 0.91248 1.00980 1.21541 0.99917 0.93802 1.03007 1.21864 0.98242 0.98975 0.88460 1.21293 0.93621 1.02249 0.99205 1.21357 0.98163 0.96909 0.99615 1.23072 1.01614 1.01053 0.97055 1.17442 0.84394 0.83453 0.77974 1.90523 1.43747 1.56380 1.70522 1.90539 1.86503 1.32571 1.54444 1.19145 0.85056 0.81288 0.78058 1.90556 1.21229 1.79746 1.54678 1.48483 1.22281 1.11012 1.52617 1.22493 0.84431 0.94534 0.99661 1.22742 1.01530 0.92285 0.97310 1.21810 0.96748 0.93567 0.97083 1.23187 0.95929 0.96320 0.95369 1.24050 1.02410 0.93186 0.99247 1.32962 0.46598 0.78272 1.05177 1.93369 1.26340 1.52243 1.91072 1.93434 1.33158 1.42166 1.89415 1.23086 1.01976 0.95788 0.93086 1.21666 0.96143 0.86965 0.95096 0.94265 0.90401 0.92519 0.92446 0.90966 0.92457 0.90370 0.90234 0.95413 0.94381 0.89690 0.90247 0.92138 0.92333 0.85664 0.89063 0.89449 0.82772 0.86686 0.78927 0.80077 0.84425 0.84297 0.84387 0.91629 0.91840 0.93138 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.09 -3.58 7.64 71.98 0.55 -3.03 16 2 C -0.09 -4.12 2.69 -52.16 -0.14 -4.26 16 3 C -0.13 -5.56 9.12 71.98 0.66 -4.90 16 4 C -0.07 -2.95 2.40 -52.16 -0.13 -3.08 16 5 C -0.11 -3.98 8.19 71.98 0.59 -3.39 16 6 C -0.10 -3.20 8.54 71.98 0.61 -2.59 16 7 C -0.22 -11.05 1.59 -53.68 -0.09 -11.14 16 8 C 0.53 32.48 5.09 71.23 0.36 32.84 16 9 O -0.70 -43.15 14.45 19.05 0.28 -42.87 16 10 O -0.72 -50.16 15.09 19.02 0.29 -49.87 16 11 C 0.57 27.22 4.97 87.66 0.44 27.65 16 12 O -0.58 -29.60 14.34 -3.03 -0.04 -29.65 16 13 N -0.61 -23.28 3.34 -812.61 -2.71 -26.00 16 14 C 0.11 3.62 5.19 86.91 0.45 4.07 16 15 C -0.10 -1.71 6.44 31.65 0.20 -1.50 16 16 C -0.09 -1.46 0.92 -52.12 -0.05 -1.51 16 17 C -0.07 -0.58 6.89 30.78 0.21 -0.37 16 18 C -0.17 -1.61 3.17 -10.12 -0.03 -1.65 16 19 C 0.41 2.08 9.52 71.98 0.68 2.77 16 20 O -0.80 -26.62 17.78 -127.47 -2.27 -28.89 16 21 O -0.75 -24.51 16.57 -127.47 -2.11 -26.62 16 22 C -0.10 -1.12 6.98 30.82 0.22 -0.91 16 23 C 0.12 3.58 6.24 86.25 0.54 4.12 16 24 H 0.04 1.65 8.11 -2.39 -0.02 1.63 16 25 H 0.08 2.45 8.14 -2.38 -0.02 2.43 16 26 H 0.06 2.27 4.80 -2.39 -0.01 2.26 16 27 H 0.06 2.37 6.04 -2.39 -0.01 2.36 16 28 H 0.07 2.65 7.92 -2.38 -0.02 2.63 16 29 H 0.06 3.09 5.42 -2.38 -0.01 3.08 16 30 H 0.08 2.47 7.98 -2.39 -0.02 2.45 16 31 H 0.08 2.50 7.59 -2.39 -0.02 2.48 16 32 H 0.03 1.28 6.03 -2.38 -0.01 1.26 16 33 H 0.04 1.30 5.55 -2.38 -0.01 1.29 16 34 H 0.08 2.20 8.14 -2.39 -0.02 2.18 16 35 H 0.08 2.07 8.01 -2.38 -0.02 2.05 16 36 H 0.06 2.19 7.45 -2.39 -0.02 2.17 16 37 H 0.06 2.31 6.65 -2.39 -0.02 2.29 16 38 H 0.13 1.18 7.98 -2.39 -0.02 1.16 16 39 H 0.09 1.37 8.14 -2.39 -0.02 1.35 16 40 H 0.09 1.09 8.03 -2.39 -0.02 1.07 16 41 H 0.15 -0.22 7.99 -2.39 -0.02 -0.24 16 42 H 0.12 1.93 7.78 -2.39 -0.02 1.91 16 43 H 0.19 -1.00 7.88 -2.38 -0.02 -1.02 16 44 H 0.18 -0.56 8.14 -2.38 -0.02 -0.58 16 45 H 0.32 10.19 8.90 -74.06 -0.66 9.53 16 46 H 0.32 10.11 8.90 -74.06 -0.66 9.45 16 47 H 0.14 0.47 7.92 -2.38 -0.02 0.45 16 48 H 0.06 1.13 8.01 -2.39 -0.02 1.11 16 49 H 0.06 1.92 7.99 -2.38 -0.02 1.90 16 50 H 0.05 1.59 7.89 -2.38 -0.02 1.57 16 Total: -1.00 -109.27 380.53 -3.25 -112.52 By element: Atomic # 1 Polarization: 59.99 SS G_CDS: -1.76 Total: 58.23 kcal Atomic # 6 Polarization: 28.05 SS G_CDS: 5.08 Total: 33.14 kcal Atomic # 7 Polarization: -23.28 SS G_CDS: -2.71 Total: -26.00 kcal Atomic # 8 Polarization: -174.03 SS G_CDS: -3.86 Total: -177.89 kcal Total: -109.27 -3.25 -112.52 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. REAL300009850857.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 38.162 kcal (2) G-P(sol) polarization free energy of solvation -109.268 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -71.107 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.252 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -112.520 kcal (6) G-S(sol) free energy of system = (1) + (5) -74.359 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.39 seconds