Wall clock time and date at job start Mon Jan 13 2020 21:03:26 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 N 1.46510 * 1 3 3 C 1.46499 * 119.99799 * 2 1 4 4 C 1.50708 * 109.46704 * 90.00055 * 3 2 1 5 5 C 1.38343 * 119.93975 * 270.01967 * 4 3 2 6 6 C 1.38391 * 120.24499 * 179.97438 * 5 4 3 7 7 C 1.37952 * 120.12121 * 0.02562 * 6 5 4 8 8 C 1.39411 * 119.87509 * 359.70857 * 7 6 5 9 Xx 1.57007 * 120.11959 * 180.29579 * 8 7 6 10 9 O 1.43474 * 127.55377 * 179.97438 * 9 8 7 11 10 C 1.43959 * 104.84294 * 219.55815 * 10 9 8 12 11 C 1.53004 * 110.52340 * 217.70266 * 11 10 9 13 12 C 1.52999 * 110.31503 * 95.39326 * 11 10 9 14 13 C 1.54222 * 104.73797 * 336.59907 * 11 10 9 15 14 C 1.52997 * 110.39140 * 241.00917 * 14 11 10 16 15 C 1.53000 * 110.48572 * 118.67616 * 14 11 10 17 16 O 1.43467 * 127.55701 * 0.25268 * 9 8 7 18 17 C 1.37999 * 119.93620 * 90.00539 * 4 3 2 19 18 C 1.34775 * 120.00166 * 180.02562 * 2 1 3 20 19 O 1.21274 * 120.00029 * 180.02562 * 19 2 1 21 20 C 1.50705 * 119.99854 * 359.97438 * 19 2 1 22 21 C 1.52996 * 109.46931 * 180.02562 * 21 19 2 23 22 C 1.52997 * 109.47329 * 179.97438 * 22 21 19 24 23 C 1.50701 * 109.47463 * 180.02562 * 23 22 21 25 24 N 1.32106 * 126.53248 * 269.68798 * 24 23 22 26 25 N 1.28944 * 107.63648 * 179.87252 * 25 24 23 27 26 N 1.28788 * 108.89400 * 0.39475 * 26 25 24 28 27 N 1.28937 * 108.89349 * 359.75313 * 27 26 25 29 28 H 1.08998 * 109.46740 * 89.99891 * 1 2 3 30 29 H 1.08998 * 109.46709 * 209.99731 * 1 2 3 31 30 H 1.08998 * 109.46885 * 329.99385 * 1 2 3 32 31 H 1.08994 * 109.47222 * 330.00493 * 3 2 1 33 32 H 1.08996 * 109.47517 * 210.00014 * 3 2 1 34 33 H 1.07998 * 119.87755 * 0.02562 * 5 4 3 35 34 H 1.08004 * 119.94186 * 180.02562 * 6 5 4 36 35 H 1.08006 * 120.06401 * 180.02562 * 7 6 5 37 36 H 1.09002 * 109.46869 * 175.40328 * 12 11 10 38 37 H 1.08997 * 109.47666 * 295.40286 * 12 11 10 39 38 H 1.09001 * 109.47137 * 55.40718 * 12 11 10 40 39 H 1.09002 * 109.46577 * 304.71533 * 13 11 10 41 40 H 1.08996 * 109.47463 * 64.71360 * 13 11 10 42 41 H 1.08996 * 109.47132 * 184.71783 * 13 11 10 43 42 H 1.09005 * 109.47159 * 176.73533 * 15 14 11 44 43 H 1.08994 * 109.47894 * 296.73668 * 15 14 11 45 44 H 1.09002 * 109.47060 * 56.73799 * 15 14 11 46 45 H 1.08999 * 109.46812 * 303.20648 * 16 14 11 47 46 H 1.08999 * 109.47312 * 63.20622 * 16 14 11 48 47 H 1.09007 * 109.47277 * 183.21156 * 16 14 11 49 48 H 1.08002 * 120.06049 * 359.97438 * 18 4 3 50 49 H 1.09000 * 109.46816 * 300.00166 * 21 19 2 51 50 H 1.08994 * 109.47013 * 60.00263 * 21 19 2 52 51 H 1.08997 * 109.47650 * 300.00103 * 22 21 19 53 52 H 1.09004 * 109.47202 * 60.00236 * 22 21 19 54 53 H 1.09003 * 109.47298 * 300.00534 * 23 22 21 55 54 H 1.09005 * 109.47265 * 59.99915 * 23 22 21 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 7 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4487 1.7037 1.4209 5 6 1.5253 2.5020 2.0721 6 6 1.7493 2.9047 3.3770 7 6 2.8960 2.5119 4.0356 8 6 3.8273 1.7029 3.3861 9 8 6.1874 0.4209 3.6221 10 6 6.5540 -0.4312 4.7229 11 6 8.0676 -0.6535 4.7483 12 6 5.8212 -1.7707 4.6247 13 6 6.1025 0.3375 5.9814 14 6 7.3039 0.6465 6.8769 15 6 5.0562 -0.4680 6.7542 16 8 5.5245 1.5600 5.4761 17 6 3.5991 1.3047 2.0702 18 6 2.1390 -1.1672 -0.0005 19 8 3.3517 -1.1671 -0.0001 20 6 1.3855 -2.4723 -0.0005 21 6 2.3797 -3.6352 -0.0005 22 6 1.6149 -4.9602 0.0001 23 6 2.5942 -6.1057 0.0008 24 7 3.1009 -6.7077 -1.0604 25 7 3.8974 -7.6315 -0.6423 26 7 3.8976 -7.6306 0.6456 27 7 3.1052 -6.7028 1.0625 28 1 -0.3633 0.0000 -1.0277 29 1 -0.3633 -0.8900 0.5138 30 1 -0.3633 0.8899 0.5139 31 1 1.6084 2.0284 -0.5137 32 1 3.1499 1.1385 -0.5138 33 1 0.6260 2.8115 1.5604 34 1 1.0249 3.5276 3.8808 35 1 3.0697 2.8264 5.0541 36 1 8.3351 -1.2319 5.6327 37 1 8.3702 -1.1972 3.8534 38 1 8.5759 0.3103 4.7771 39 1 4.7472 -1.5938 4.5665 40 1 6.1511 -2.3008 3.7313 41 1 6.0431 -2.3718 5.5065 42 1 6.9771 1.2392 7.7315 43 1 7.7443 -0.2863 7.2289 44 1 8.0461 1.2070 6.3085 45 1 4.2144 -0.6930 6.0993 46 1 5.5013 -1.3986 7.1064 47 1 4.7073 0.1137 7.6075 48 1 4.3190 0.6809 1.5611 49 1 0.7592 -2.5302 0.8897 50 1 0.7586 -2.5299 -0.8903 51 1 3.0064 -3.5775 -0.8904 52 1 3.0064 -3.5774 0.8895 53 1 0.9884 -5.0177 0.8903 54 1 0.9878 -5.0183 -0.8897 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 REAL300019974266.mol2 55 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 21:03:26 Heat of formation + Delta-G solvation = 118.029706 kcal Electronic energy + Delta-G solvation = -36830.451358 eV Core-core repulsion = 32037.982352 eV Total energy + Delta-G solvation = -4792.469006 eV No. of doubly occupied orbitals = 73 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 373.225 amu Computer time = 12.30 seconds Orbital eigenvalues (eV) -43.37115 -41.40088 -40.28672 -39.46673 -36.83426 -36.00828 -34.19480 -33.44658 -32.90398 -32.12400 -32.01468 -31.83069 -30.16927 -29.90696 -29.03922 -28.07797 -26.67814 -26.58995 -23.81774 -23.52068 -23.29096 -22.98074 -22.31047 -21.42196 -20.07289 -18.87149 -18.06184 -17.89725 -17.27154 -17.04481 -16.86939 -16.52804 -16.51184 -16.38730 -16.00468 -15.87409 -15.61661 -15.30075 -14.70853 -14.55785 -14.50890 -14.10916 -14.06420 -13.99779 -13.81127 -13.75127 -13.62331 -13.51552 -13.30579 -13.24732 -13.20518 -13.14499 -13.11536 -12.83060 -12.59175 -12.48116 -12.46806 -12.35982 -12.30606 -12.13900 -12.00581 -11.63788 -11.26700 -10.99968 -10.74264 -10.70018 -10.53129 -10.38177 -10.30077 -9.98834 -9.91929 -9.75839 -9.52582 -5.84252 -2.65397 -0.37703 -0.26469 1.60055 1.87494 2.10497 2.17059 2.36963 3.09600 3.31799 3.49365 3.52580 3.67306 3.68826 3.74307 3.74716 3.84401 3.86117 3.97777 3.98158 4.07991 4.13688 4.20463 4.34766 4.35012 4.39319 4.40108 4.45690 4.46591 4.53440 4.54463 4.57713 4.61551 4.64329 4.64421 4.69797 4.78647 4.82656 4.84051 4.86884 4.90581 4.92599 4.94607 4.98614 4.99618 5.06582 5.14910 5.17097 5.33529 5.33837 5.38113 5.47213 5.53683 5.61134 5.69015 5.97896 6.23627 6.27372 6.30756 7.17446 8.99767 Molecular weight = 373.23amu Principal moments of inertia in cm(-1) A = 0.006271 B = 0.003136 C = 0.002242 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 4464.114903 B = 8927.025420 C =12483.173521 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.062 3.938 2 N -0.610 5.610 3 C 0.151 3.849 4 C -0.062 4.062 5 C -0.074 4.074 6 C -0.051 4.051 7 C -0.111 4.111 8 C 0.234 3.766 9 O -0.596 6.596 10 C 0.143 3.857 11 C -0.142 4.142 12 C -0.147 4.147 13 C 0.138 3.862 14 C -0.140 4.140 15 C -0.148 4.148 16 O -0.584 6.584 17 C -0.119 4.119 18 C 0.503 3.497 19 O -0.587 6.587 20 C -0.122 4.122 21 C -0.083 4.083 22 C 0.003 3.997 23 C 0.062 3.938 24 N -0.410 5.410 25 N -0.224 5.224 26 N -0.224 5.224 27 N -0.411 5.411 28 H 0.078 0.922 29 H 0.083 0.917 30 H 0.109 0.891 31 H 0.158 0.842 32 H 0.067 0.933 33 H 0.213 0.787 34 H 0.218 0.782 35 H 0.172 0.828 36 H 0.094 0.906 37 H 0.054 0.946 38 H 0.059 0.941 39 H 0.048 0.952 40 H 0.044 0.956 41 H 0.091 0.909 42 H 0.075 0.925 43 H 0.088 0.912 44 H 0.052 0.948 45 H 0.047 0.953 46 H 0.083 0.917 47 H 0.078 0.922 48 H 0.125 0.875 49 H 0.127 0.873 50 H 0.132 0.868 51 H 0.034 0.966 52 H 0.028 0.972 53 H 0.094 0.906 54 H 0.097 0.903 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -17.289 32.423 8.529 37.721 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 -0.078 4.078 2 N -0.342 5.342 3 C 0.029 3.971 4 C -0.064 4.064 5 C -0.091 4.091 6 C -0.068 4.068 7 C -0.128 4.128 8 C 0.230 3.770 9 O -0.534 6.534 10 C 0.084 3.916 11 C -0.199 4.199 12 C -0.205 4.205 13 C 0.079 3.921 14 C -0.197 4.197 15 C -0.205 4.205 16 O -0.522 6.522 17 C -0.137 4.137 18 C 0.293 3.707 19 O -0.466 6.466 20 C -0.161 4.161 21 C -0.122 4.122 22 C -0.037 4.037 23 C -0.221 4.221 24 N -0.274 5.274 25 N -0.216 5.216 26 N -0.216 5.216 27 N -0.275 5.275 28 H 0.097 0.903 29 H 0.102 0.898 30 H 0.127 0.873 31 H 0.175 0.825 32 H 0.086 0.914 33 H 0.230 0.770 34 H 0.235 0.765 35 H 0.189 0.811 36 H 0.113 0.887 37 H 0.073 0.927 38 H 0.078 0.922 39 H 0.067 0.933 40 H 0.063 0.937 41 H 0.110 0.890 42 H 0.094 0.906 43 H 0.107 0.893 44 H 0.071 0.929 45 H 0.066 0.934 46 H 0.102 0.898 47 H 0.097 0.903 48 H 0.143 0.857 49 H 0.145 0.855 50 H 0.150 0.850 51 H 0.053 0.947 52 H 0.047 0.953 53 H 0.112 0.888 54 H 0.115 0.885 Dipole moment (debyes) X Y Z Total from point charges -16.208 32.032 8.109 36.803 hybrid contribution 1.845 -0.697 0.364 2.006 sum -14.363 31.335 8.473 35.496 Atomic orbital electron populations 1.22313 0.75500 1.05820 1.04182 1.48018 1.09062 1.03986 1.73156 1.20638 0.99634 0.86840 0.90003 1.20729 0.89756 0.97979 0.97910 1.22184 0.99459 0.93171 0.94320 1.22054 0.92197 0.98394 0.94137 1.22229 0.90006 0.96043 1.04537 1.30598 0.61949 0.99538 0.84937 1.94938 1.80544 1.50339 1.27533 1.23463 0.93321 0.88130 0.86712 1.22452 0.92595 1.02050 1.02812 1.22501 1.00362 0.95420 1.02181 1.23617 0.94345 0.89703 0.84435 1.22421 0.96626 1.02848 0.97819 1.22481 0.98156 1.00717 0.99126 1.94940 1.81740 1.30520 1.44975 1.21794 0.99248 1.01652 0.91040 1.21307 0.87590 0.87164 0.74646 1.90759 1.16915 1.88051 1.50923 1.21667 0.98320 0.88732 1.07371 1.21049 0.97621 0.93274 1.00275 1.19681 0.93175 0.86801 1.04068 1.26453 1.05408 1.03664 0.86567 1.74538 1.12937 1.08929 1.31020 1.77856 1.19139 1.18450 1.06114 1.77859 1.19297 1.18284 1.06151 1.74541 1.13020 1.08842 1.31070 0.90311 0.89839 0.87283 0.82460 0.91417 0.77031 0.76524 0.81122 0.88707 0.92703 0.92194 0.93296 0.93743 0.89033 0.90643 0.89317 0.92901 0.93361 0.89829 0.90347 0.85741 0.85547 0.85046 0.94674 0.95317 0.88789 0.88457 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 99. 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 0.06 0.09 10.24 127.77 1.31 1.40 16 2 N -0.61 -7.66 2.86 -851.12 -2.43 -10.09 16 3 C 0.15 1.55 5.53 85.64 0.47 2.03 16 4 C -0.06 -0.71 5.46 -19.89 -0.11 -0.82 16 5 C -0.07 -0.05 9.70 22.33 0.22 0.17 16 6 C -0.05 -0.08 10.03 22.24 0.22 0.14 16 7 C -0.11 -1.48 10.04 22.48 0.23 -1.25 16 8 C 0.23 6.02 10.48 22.82 0.24 6.26 16 9 O -0.60 -28.11 14.17 -125.78 -1.78 -29.89 16 10 C 0.14 5.36 1.56 -10.38 -0.02 5.34 16 11 C -0.14 -4.53 7.78 71.98 0.56 -3.97 16 12 C -0.15 -5.22 7.78 71.98 0.56 -4.66 16 13 C 0.14 4.57 1.57 -10.38 -0.02 4.55 16 14 C -0.14 -3.66 7.78 71.98 0.56 -3.10 16 15 C -0.15 -3.89 7.79 71.98 0.56 -3.33 16 16 O -0.58 -23.46 14.20 -125.78 -1.79 -25.25 16 17 C -0.12 -2.86 9.69 22.48 0.22 -2.64 16 18 C 0.50 12.52 7.67 87.66 0.67 13.19 16 19 O -0.59 -22.26 15.08 -3.01 -0.05 -22.30 16 20 C -0.12 -2.67 4.25 29.85 0.13 -2.54 16 21 C -0.08 -3.09 4.49 30.59 0.14 -2.95 16 22 C 0.00 0.12 5.84 29.85 0.17 0.30 16 23 C 0.06 3.58 7.62 138.58 1.06 4.63 16 24 N -0.41 -26.03 12.43 -51.29 -0.64 -26.67 16 25 N -0.22 -15.16 13.47 37.02 0.50 -14.67 16 26 N -0.22 -15.22 13.47 37.02 0.50 -14.72 16 27 N -0.41 -26.17 12.43 -51.29 -0.64 -26.81 16 28 H 0.08 -0.05 8.14 -2.39 -0.02 -0.07 16 29 H 0.08 0.12 6.44 -2.39 -0.02 0.10 16 30 H 0.11 -0.64 8.07 -2.39 -0.02 -0.66 16 31 H 0.16 -0.13 8.01 -2.39 -0.02 -0.14 16 32 H 0.07 1.23 7.36 -2.39 -0.02 1.21 16 33 H 0.21 -2.19 8.06 -2.91 -0.02 -2.21 16 34 H 0.22 -1.79 8.06 -2.91 -0.02 -1.81 16 35 H 0.17 2.22 8.06 -2.91 -0.02 2.20 16 36 H 0.09 2.29 6.90 -2.39 -0.02 2.27 16 37 H 0.05 1.84 8.14 -2.39 -0.02 1.83 16 38 H 0.06 1.93 6.72 -2.39 -0.02 1.92 16 39 H 0.05 1.78 6.73 -2.39 -0.02 1.77 16 40 H 0.04 1.75 8.14 -2.39 -0.02 1.73 16 41 H 0.09 2.56 6.91 -2.39 -0.02 2.54 16 42 H 0.07 1.77 8.14 -2.38 -0.02 1.75 16 43 H 0.09 1.78 7.00 -2.39 -0.02 1.76 16 44 H 0.05 1.51 6.61 -2.39 -0.02 1.49 16 45 H 0.05 1.38 6.62 -2.39 -0.02 1.37 16 46 H 0.08 1.80 7.01 -2.39 -0.02 1.78 16 47 H 0.08 1.79 8.14 -2.38 -0.02 1.78 16 48 H 0.12 4.33 7.57 -2.91 -0.02 4.31 16 49 H 0.13 1.97 7.40 -2.39 -0.02 1.95 16 50 H 0.13 1.96 8.11 -2.39 -0.02 1.94 16 51 H 0.03 1.52 8.10 -2.39 -0.02 1.50 16 52 H 0.03 1.27 8.10 -2.38 -0.02 1.25 16 53 H 0.09 3.22 8.14 -2.39 -0.02 3.20 16 54 H 0.10 3.28 8.14 -2.38 -0.02 3.26 16 Total: -1.00 -119.98 438.22 0.34 -119.64 By element: Atomic # 1 Polarization: 38.51 SS G_CDS: -0.51 Total: 38.01 kcal Atomic # 6 Polarization: 5.57 SS G_CDS: 7.17 Total: 12.75 kcal Atomic # 7 Polarization: -90.23 SS G_CDS: -2.71 Total: -92.94 kcal Atomic # 8 Polarization: -73.83 SS G_CDS: -3.61 Total: -77.45 kcal Total: -119.98 0.34 -119.64 kcal The number of atoms in the molecule is 54 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. REAL300019974266.mol2 55 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 237.667 kcal (2) G-P(sol) polarization free energy of solvation -119.979 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 117.688 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.342 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -119.637 kcal (6) G-S(sol) free energy of system = (1) + (5) 118.030 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.30 seconds