Wall clock time and date at job start Fri Jan 17 2020 01:18:39 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 N 1.46501 * 1 3 3 C 1.34946 * 126.03869 * 2 1 4 4 C 1.35314 * 107.74817 * 180.15057 * 3 2 1 5 5 C 1.50702 * 126.04234 * 179.87641 * 4 3 2 6 6 O 1.47976 * 112.12967 * 209.24671 * 5 4 3 7 7 C 1.46003 * 101.89919 * 242.54900 * 6 5 4 8 8 C 1.52998 * 117.30262 * 178.92738 * 7 6 5 9 9 N 1.46907 * 109.47519 * 57.71081 * 8 7 6 10 10 H 1.00896 * 109.46479 * 59.99644 * 9 8 7 11 11 H 1.00903 * 109.46694 * 299.99777 * 9 8 7 12 12 C 1.46898 * 109.47064 * 180.02562 * 9 8 7 13 13 C 1.50707 * 109.46680 * 180.02562 * 12 9 8 14 14 C 1.37957 * 120.05786 * 259.97118 * 13 12 9 15 15 C 1.38385 * 120.11929 * 180.02562 * 14 13 12 16 16 C 1.38351 * 120.24788 * 359.70687 * 15 14 13 17 17 C 1.37999 * 120.11891 * 0.55373 * 16 15 14 18 18 C 1.39371 * 119.87493 * 359.46785 * 17 16 15 19 Xx 1.57001 * 120.12280 * 180.23641 * 18 17 16 20 19 O 1.42002 * 119.99840 * 359.97438 * 19 18 17 21 20 O 1.41994 * 120.00289 * 180.02562 * 19 18 17 22 21 C 1.55597 * 109.45195 * 318.26028 * 7 6 5 23 22 C 1.56042 * 80.83763 * 59.71395 * 22 7 6 24 23 C 1.50706 * 120.46701 * 163.64659 * 23 22 7 25 24 O 1.21915 * 119.99973 * 50.89555 * 24 23 22 26 25 O 1.21918 * 119.99609 * 230.89844 * 24 23 22 27 26 C 1.54822 * 103.95644 * 44.37481 * 7 6 5 28 27 C 1.39872 * 107.91798 * 359.60620 * 4 3 2 29 28 N 1.30842 * 108.20312 * 0.24377 * 28 4 3 30 29 H 1.09000 * 109.46969 * 270.31009 * 1 2 3 31 30 H 1.08998 * 109.47179 * 30.31065 * 1 2 3 32 31 H 1.09004 * 109.47488 * 150.31316 * 1 2 3 33 32 H 1.08001 * 126.12627 * 359.97438 * 3 2 1 34 33 H 1.09005 * 111.24702 * 334.66034 * 5 4 3 35 34 H 1.08999 * 109.47171 * 297.71023 * 8 7 6 36 35 H 1.09000 * 109.47374 * 177.71556 * 8 7 6 37 36 H 1.08996 * 109.47265 * 60.00085 * 12 9 8 38 37 H 1.08999 * 109.46805 * 299.99533 * 12 9 8 39 38 H 1.07993 * 119.93853 * 0.02822 * 14 13 12 40 39 H 1.08002 * 119.87762 * 179.97438 * 15 14 13 41 40 H 1.08004 * 119.94524 * 180.29672 * 16 15 14 42 41 H 1.08002 * 120.06557 * 179.75064 * 17 16 15 43 42 H 0.96697 * 114.00014 * 180.02562 * 20 19 18 44 43 H 0.96702 * 113.99903 * 179.97438 * 21 19 18 45 44 H 1.08994 * 114.63272 * 172.70023 * 22 7 6 46 45 H 1.09006 * 114.63283 * 306.72801 * 22 7 6 47 46 H 1.08997 * 114.55733 * 47.47022 * 27 7 6 48 47 H 1.09007 * 114.55061 * 181.20092 * 27 7 6 49 48 H 1.08002 * 125.89795 * 180.26651 * 28 4 3 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 1.4650 0.0000 0.0000 3 6 2.2589 1.0912 0.0000 4 6 3.5437 0.6665 -0.0034 5 6 4.7680 1.5452 -0.0073 6 8 5.9164 0.8983 -0.6799 7 6 6.8840 0.7956 0.4086 8 6 8.2280 0.1362 0.0930 9 7 8.8845 0.8621 -1.0026 10 1 9.0366 1.8207 -0.7271 11 1 8.2967 0.8369 -1.8224 12 6 10.1746 0.2285 -1.3060 13 6 10.8482 0.9736 -2.4295 14 6 10.7895 0.4824 -3.7173 15 6 11.4081 1.1653 -4.7499 16 6 12.0831 2.3465 -4.4984 17 6 12.1526 2.8442 -3.2131 18 6 11.5319 2.1604 -2.1693 19 8 12.3005 3.9328 -0.4435 20 8 10.9697 2.0252 0.3558 21 6 6.8694 2.1104 1.2407 22 6 5.3813 1.6803 1.4294 23 6 4.5414 2.2926 2.5207 24 8 4.4838 3.5047 2.6381 25 8 3.9197 1.5757 3.2861 26 6 6.0454 0.2886 1.6072 27 6 3.5346 -0.7321 0.0036 28 7 2.2891 -1.1328 0.0057 29 1 -0.3633 0.0056 1.0277 30 1 -0.3633 0.8872 -0.5186 31 1 -0.3634 -0.8928 -0.5090 32 1 1.9282 2.1193 -0.0004 33 1 4.5524 2.5213 -0.4420 34 1 8.0636 -0.8994 -0.2045 35 1 8.8630 0.1633 0.9786 36 1 10.0098 -0.8070 -1.6037 37 1 10.8097 0.2554 -0.4205 38 1 10.2600 -0.4367 -3.9200 39 1 11.3600 0.7770 -5.7565 40 1 12.5600 2.8780 -5.3087 41 1 12.6832 3.7642 -3.0171 42 1 12.2895 4.1996 0.4858 43 1 11.0681 2.4488 1.2195 44 1 7.4700 2.0794 2.1497 45 1 7.0089 3.0197 0.6559 46 1 5.3950 -0.5561 1.3799 47 1 6.6064 0.1687 2.5341 48 1 4.4054 -1.3710 0.0071 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300018632690.mol2 49 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:18:39 Heat of formation + Delta-G solvation = 175.797971 kcal Electronic energy + Delta-G solvation = -35288.851049 eV Core-core repulsion = 30472.643097 eV Total energy + Delta-G solvation = -4816.207952 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 360.179 amu Computer time = 1.86 seconds Orbital eigenvalues (eV) -43.22200 -41.99811 -41.45688 -39.81623 -38.99894 -34.90896 -34.84737 -34.23182 -33.81652 -33.11262 -32.50317 -32.26814 -32.07521 -30.07232 -28.28618 -27.32236 -26.23190 -26.04177 -24.05993 -23.95892 -22.99117 -22.15030 -21.49717 -21.35854 -19.99308 -19.64113 -18.35136 -18.07243 -17.52867 -17.26491 -16.92957 -16.76861 -16.49413 -16.24554 -15.98449 -15.92283 -15.72753 -15.63887 -15.49102 -15.39372 -15.01412 -14.82046 -14.76921 -14.38162 -14.21008 -13.90066 -13.77396 -13.67589 -13.62857 -13.45816 -13.19891 -13.15844 -13.04100 -12.77862 -12.70975 -12.03099 -11.83349 -11.31627 -11.15599 -11.14067 -10.81810 -10.74027 -10.71919 -10.42848 -10.37499 -10.28075 -10.10176 -9.59943 -9.38270 -6.53571 -2.99215 -0.78362 -0.42662 0.81827 1.03385 1.57306 1.63556 2.01313 2.14989 2.45766 2.70557 2.78964 2.83938 3.04624 3.14758 3.27021 3.34763 3.40120 3.52197 3.65534 3.67816 3.71507 3.78208 3.84310 3.86963 3.95814 4.13366 4.19132 4.22116 4.33237 4.33356 4.41724 4.42792 4.46570 4.54780 4.57169 4.59007 4.61847 4.70546 4.71580 4.78879 4.80802 4.87889 4.88146 5.00165 5.00369 5.07557 5.17931 5.21196 5.62861 5.97745 6.38015 6.56753 6.63807 8.07390 8.38078 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.093 3.907 2 N -0.379 5.379 3 C 0.057 3.943 4 C -0.250 4.250 5 C 0.204 3.796 6 O -0.329 6.329 7 C 0.070 3.930 8 C 0.069 3.931 9 N -0.497 5.497 10 H 0.429 0.571 11 H 0.443 0.557 12 C 0.048 3.952 13 C -0.120 4.120 14 C -0.024 4.024 15 C -0.091 4.091 16 C -0.039 4.039 17 C -0.134 4.134 18 C 0.324 3.676 19 O -0.760 6.760 20 O -0.706 6.706 21 C -0.132 4.132 22 C -0.207 4.207 23 C 0.504 3.496 24 O -0.743 6.743 25 O -0.734 6.734 26 C -0.135 4.135 27 C 0.072 3.928 28 N -0.329 5.329 29 H 0.070 0.930 30 H 0.112 0.888 31 H 0.104 0.896 32 H 0.176 0.824 33 H 0.092 0.908 34 H 0.192 0.808 35 H 0.159 0.841 36 H 0.208 0.792 37 H 0.150 0.850 38 H 0.236 0.764 39 H 0.201 0.799 40 H 0.192 0.808 41 H 0.159 0.841 42 H 0.331 0.669 43 H 0.346 0.654 44 H 0.105 0.895 45 H 0.078 0.922 46 H 0.080 0.920 47 H 0.094 0.906 48 H 0.212 0.788 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 22.818 -13.212 -29.500 39.567 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 -0.047 4.047 2 N -0.161 5.161 3 C -0.090 4.090 4 C -0.262 4.262 5 C 0.145 3.855 6 O -0.248 6.248 7 C 0.030 3.970 8 C -0.053 4.053 9 N 0.009 4.991 10 H 0.263 0.737 11 H 0.278 0.722 12 C -0.072 4.072 13 C -0.121 4.121 14 C -0.041 4.041 15 C -0.107 4.107 16 C -0.057 4.057 17 C -0.151 4.151 18 C 0.317 3.683 19 O -0.590 6.590 20 O -0.540 6.540 21 C -0.170 4.170 22 C -0.209 4.209 23 C 0.343 3.657 24 O -0.662 6.662 25 O -0.652 6.652 26 C -0.173 4.173 27 C -0.113 4.113 28 N -0.151 5.151 29 H 0.089 0.911 30 H 0.131 0.869 31 H 0.122 0.878 32 H 0.193 0.807 33 H 0.110 0.890 34 H 0.209 0.791 35 H 0.176 0.824 36 H 0.225 0.775 37 H 0.167 0.833 38 H 0.252 0.748 39 H 0.218 0.782 40 H 0.209 0.791 41 H 0.176 0.824 42 H 0.165 0.835 43 H 0.184 0.816 44 H 0.124 0.876 45 H 0.096 0.904 46 H 0.099 0.901 47 H 0.112 0.888 48 H 0.228 0.772 Dipole moment (debyes) X Y Z Total from point charges 21.680 -14.944 -30.699 40.445 hybrid contribution 0.056 3.336 3.345 4.725 sum 21.736 -11.608 -27.354 36.816 Atomic orbital electron populations 1.22171 0.72237 1.06323 1.03986 1.48691 1.07889 1.03160 1.56380 1.22494 0.91668 0.94154 1.00721 1.19905 0.93687 0.94858 1.17740 1.21173 0.83365 0.92886 0.88036 1.89918 1.24216 1.81520 1.29177 1.23979 0.90837 0.95557 0.86652 1.23208 0.88252 1.00148 0.93709 1.44038 1.15922 1.20484 1.18609 0.73697 0.72220 1.22832 0.83236 1.00846 1.00279 1.20622 1.03463 0.91225 0.96786 1.22334 0.96557 1.01107 0.84132 1.22456 0.92215 0.92517 1.03561 1.22028 0.96783 0.96223 0.90632 1.22142 1.00761 1.03775 0.88425 1.29101 1.05056 0.91150 0.42969 1.93390 1.83238 1.57240 1.25123 1.92951 1.84187 1.47425 1.29426 1.24347 0.93449 0.98133 1.01056 1.25267 0.97275 1.00819 0.97578 1.18256 0.79591 0.85015 0.82826 1.90614 1.73937 1.21484 1.80195 1.90625 1.54658 1.67817 1.52064 1.24281 0.98173 0.96063 0.98812 1.23985 0.95417 0.93869 0.98064 1.77210 1.02511 1.09385 1.26003 0.91149 0.86925 0.87782 0.80714 0.89047 0.79056 0.82363 0.77476 0.83298 0.74770 0.78181 0.79097 0.82359 0.83491 0.81586 0.87646 0.90360 0.90132 0.88775 0.77152 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 C 0.09 0.59 11.47 127.77 1.47 2.06 16 2 N -0.38 -5.81 4.01 -369.56 -1.48 -7.30 16 3 C 0.06 0.98 11.40 83.54 0.95 1.93 16 4 C -0.25 -3.71 5.03 -20.14 -0.10 -3.81 16 5 C 0.20 2.21 4.01 31.17 0.13 2.34 16 6 O -0.33 1.92 11.30 -148.98 -1.68 0.23 16 7 C 0.07 -0.71 2.12 -14.77 -0.03 -0.75 16 8 C 0.07 -2.04 5.67 86.30 0.49 -1.55 16 9 N -0.50 17.64 1.59 -517.92 -0.82 16.82 16 10 H 0.43 -12.51 7.05 -89.70 -0.63 -13.14 16 11 H 0.44 -18.36 8.45 -89.69 -0.76 -19.12 16 12 C 0.05 -1.85 4.64 85.56 0.40 -1.45 16 13 C -0.12 4.04 5.38 -19.65 -0.11 3.94 16 14 C -0.02 0.97 9.66 22.24 0.21 1.18 16 15 C -0.09 3.27 10.04 22.33 0.22 3.49 16 16 C -0.04 1.16 10.03 22.24 0.22 1.39 16 17 C -0.13 2.80 9.75 22.49 0.22 3.01 16 18 C 0.32 -6.68 9.76 22.82 0.22 -6.45 16 19 O -0.76 -5.47 17.25 -127.47 -2.20 -7.66 16 20 O -0.71 7.82 12.36 -127.47 -1.58 6.24 16 21 C -0.13 -0.54 7.60 28.42 0.22 -0.32 16 22 C -0.21 -3.90 1.61 -55.27 -0.09 -3.99 16 23 C 0.50 21.26 7.53 71.24 0.54 21.80 16 24 O -0.74 -37.94 18.00 19.07 0.34 -37.60 16 25 O -0.73 -37.75 17.86 19.06 0.34 -37.41 16 26 C -0.14 -0.80 7.04 27.86 0.20 -0.60 16 27 C 0.07 0.85 10.21 85.24 0.87 1.72 16 28 N -0.33 -5.40 12.58 -57.02 -0.72 -6.12 16 29 H 0.07 0.53 8.14 -2.39 -0.02 0.51 16 30 H 0.11 0.08 8.14 -2.39 -0.02 0.06 16 31 H 0.10 0.30 8.14 -2.39 -0.02 0.28 16 32 H 0.18 2.60 8.06 -2.91 -0.02 2.57 16 33 H 0.09 1.13 8.14 -2.38 -0.02 1.11 16 34 H 0.19 -7.38 8.14 -2.39 -0.02 -7.40 16 35 H 0.16 -4.72 8.14 -2.39 -0.02 -4.74 16 36 H 0.21 -10.32 8.00 -2.39 -0.02 -10.34 16 37 H 0.15 -4.70 5.77 -2.39 -0.01 -4.71 16 38 H 0.24 -11.63 8.03 -2.91 -0.02 -11.65 16 39 H 0.20 -8.18 8.06 -2.91 -0.02 -8.21 16 40 H 0.19 -6.24 8.06 -2.91 -0.02 -6.27 16 41 H 0.16 -2.34 7.77 -2.91 -0.02 -2.37 16 42 H 0.33 1.97 8.90 -74.06 -0.66 1.31 16 43 H 0.35 -2.53 8.90 -74.06 -0.66 -3.19 16 44 H 0.11 0.46 7.83 -2.39 -0.02 0.44 16 45 H 0.08 0.26 8.14 -2.38 -0.02 0.24 16 46 H 0.08 0.56 5.07 -2.39 -0.01 0.55 16 47 H 0.09 0.60 7.83 -2.38 -0.02 0.58 16 48 H 0.21 0.52 6.98 -2.91 -0.02 0.50 16 Total: 0.00 -127.01 399.67 -4.84 -131.85 By element: Atomic # 1 Polarization: -79.92 SS G_CDS: -3.06 Total: -82.98 kcal Atomic # 6 Polarization: 17.91 SS G_CDS: 6.03 Total: 23.93 kcal Atomic # 7 Polarization: 6.42 SS G_CDS: -3.02 Total: 3.40 kcal Atomic # 8 Polarization: -71.43 SS G_CDS: -4.77 Total: -76.20 kcal Total: -127.01 -4.84 -131.85 kcal The number of atoms in the molecule is 48 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. REAL300018632690.mol2 49 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 307.646 kcal (2) G-P(sol) polarization free energy of solvation -127.013 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 180.633 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.835 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -131.848 kcal (6) G-S(sol) free energy of system = (1) + (5) 175.798 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.86 seconds