Wall clock time and date at job start Mon Jan 13 2020 22:28:21 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 1.53001 * 1 3 3 C 1.53000 * 115.56043 * 2 1 4 4 C 1.53002 * 117.49844 * 214.31180 * 2 1 3 5 5 C 1.53005 * 117.49719 * 145.01624 * 4 2 1 6 6 C 1.53001 * 117.52099 * 359.97438 * 4 2 1 7 7 C 1.52994 * 117.50097 * 145.69062 * 2 1 3 8 8 C 1.50704 * 117.51861 * 214.97028 * 7 2 1 9 9 O 1.21923 * 119.99669 * 238.75996 * 8 7 2 10 10 O 1.21921 * 120.00046 * 58.76091 * 8 7 2 11 11 C 1.50702 * 117.49834 * 0.02562 * 7 2 1 12 12 O 1.21285 * 119.99742 * 314.83469 * 11 7 2 13 13 N 1.34776 * 120.00288 * 134.83895 * 11 7 2 14 14 C 1.46896 * 120.47343 * 355.42207 * 13 11 7 15 15 C 1.53321 * 108.76621 * 124.54069 * 14 13 11 16 16 C 1.52758 * 109.10020 * 52.53998 * 15 14 13 17 17 C 1.53419 * 113.48113 * 73.23456 * 16 15 14 18 18 C 1.53839 * 86.97091 * 89.37461 * 17 16 15 19 19 C 1.52998 * 113.60319 * 139.72471 * 18 17 16 20 Xx 1.56996 * 109.47201 * 174.99892 * 19 18 17 21 20 O 1.42002 * 120.00158 * 239.99941 * 20 19 18 22 21 O 1.42003 * 120.00166 * 59.99655 * 20 19 18 23 22 C 1.53390 * 113.52511 * 171.07411 * 16 15 14 24 23 C 1.52756 * 113.00390 * 302.21405 * 16 15 14 25 24 C 1.46878 * 120.47813 * 175.44454 * 13 11 7 26 25 H 1.08997 * 109.46777 * 325.70303 * 1 2 3 27 26 H 1.09001 * 109.47306 * 85.70625 * 1 2 3 28 27 H 1.09001 * 109.47007 * 205.70130 * 1 2 3 29 28 H 1.09005 * 109.46797 * 200.04297 * 3 2 1 30 29 H 1.08997 * 109.47037 * 320.03659 * 3 2 1 31 30 H 1.08999 * 109.47106 * 80.04063 * 3 2 1 32 31 H 1.08999 * 109.46915 * 180.02562 * 5 4 2 33 32 H 1.08994 * 109.47553 * 300.01415 * 5 4 2 34 33 H 1.09008 * 109.47005 * 60.01708 * 5 4 2 35 34 H 1.09000 * 109.46927 * 296.04116 * 6 4 2 36 35 H 1.09001 * 109.47249 * 56.03478 * 6 4 2 37 36 H 1.08993 * 109.47462 * 176.04115 * 6 4 2 38 37 H 1.09006 * 109.58625 * 4.75357 * 14 13 11 39 38 H 1.09001 * 109.70600 * 244.40092 * 14 13 11 40 39 H 1.09001 * 109.53152 * 292.64910 * 15 14 13 41 40 H 1.09002 * 109.52818 * 172.42572 * 15 14 13 42 41 H 1.09005 * 113.62697 * 334.85268 * 17 16 15 43 42 H 1.09002 * 113.63034 * 203.89629 * 17 16 15 44 43 H 1.09006 * 113.60346 * 270.50528 * 18 17 16 45 44 H 1.09000 * 109.47442 * 54.99374 * 19 18 17 46 45 H 1.08997 * 109.47040 * 294.99620 * 19 18 17 47 46 H 0.96700 * 114.00474 * 179.97438 * 21 20 19 48 47 H 0.96696 * 113.99689 * 0.02562 * 22 20 19 49 48 H 1.09001 * 113.63444 * 156.14964 * 23 16 15 50 49 H 1.08998 * 113.63230 * 25.18792 * 23 16 15 51 50 H 1.09000 * 109.53419 * 177.67011 * 24 16 15 52 51 H 1.09001 * 109.53186 * 297.89776 * 24 16 15 53 52 H 1.09003 * 109.58524 * 355.24263 * 25 13 11 54 53 H 1.09001 * 109.58614 * 115.52251 * 25 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 2.1901 1.3803 0.0000 4 6 2.2365 -1.1210 -0.7650 5 6 3.5490 -0.7759 -1.4716 6 6 1.3593 -2.1568 -1.4712 7 6 2.2365 -1.1209 0.7649 8 6 3.5295 -0.7816 1.4607 9 8 4.5518 -1.3806 1.1734 10 8 3.5532 0.0919 2.3110 11 6 1.3721 -2.1410 1.4603 12 8 0.4173 -1.7809 2.1158 13 7 1.6600 -3.4533 1.3537 14 6 2.7520 -3.9081 0.4828 15 6 3.7297 -4.7466 1.3145 16 6 2.9537 -5.8415 2.0442 17 6 2.4798 -6.9728 1.1225 18 6 3.8231 -7.6633 1.4147 19 6 3.7047 -9.1763 1.6085 20 8 5.5968 -10.7760 0.8524 21 8 5.9744 -9.3784 2.8407 22 6 3.8541 -6.8736 2.7348 23 6 1.8521 -5.2913 2.9482 24 6 0.8861 -4.4493 2.1063 25 1 -0.3633 0.8490 0.5791 26 1 -0.3634 0.0769 -1.0248 27 1 -0.3633 -0.9260 0.4457 28 1 3.2179 1.2914 -0.3522 29 1 1.6363 2.0478 -0.6601 30 1 2.1866 1.7847 1.0122 31 1 3.9365 -1.6633 -1.9720 32 1 3.3701 0.0074 -2.2081 33 1 4.2754 -0.4259 -0.7380 34 1 0.7817 -2.7095 -0.7302 35 1 0.6802 -1.6507 -2.1573 36 1 1.9909 -2.8481 -2.0290 37 1 3.2722 -3.0447 0.0679 38 1 2.3476 -4.5149 -0.3274 39 1 4.2300 -4.1077 2.0423 40 1 4.4705 -5.2013 0.6569 41 1 2.3621 -6.6685 0.0824 42 1 1.6165 -7.5163 1.5062 43 1 4.6164 -7.3865 0.7203 44 1 3.2153 -9.6167 0.7398 45 1 3.1150 -9.3832 2.5015 46 1 6.4902 -11.0983 1.0342 47 1 5.5756 -8.7096 3.4140 48 1 3.3706 -7.3899 3.5641 49 1 4.8415 -6.4899 2.9913 50 1 1.3100 -6.1183 3.4068 51 1 2.2955 -4.6690 3.7255 52 1 0.1771 -3.9425 2.7611 53 1 0.3463 -5.0933 1.4121 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300009850804.mol2 54 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 22:28:21 Heat of formation + Delta-G solvation = -80.645049 kcal Electronic energy + Delta-G solvation = -35440.736021 eV Core-core repulsion = 30932.433271 eV Total energy + Delta-G solvation = -4508.302750 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 339.228 amu Computer time = 2.18 seconds Orbital eigenvalues (eV) -42.44423 -41.41737 -39.47889 -38.20098 -37.12607 -34.84219 -33.14198 -32.73458 -32.52746 -32.15878 -31.81668 -29.73711 -29.51904 -28.45269 -27.12414 -26.93035 -25.05378 -24.37430 -23.32319 -21.95608 -21.02560 -19.64994 -18.83393 -18.46266 -17.71807 -17.09725 -17.05667 -16.60603 -15.88774 -15.77788 -15.65482 -15.52618 -15.43290 -15.39121 -15.31510 -14.86973 -14.64340 -14.42274 -14.35859 -14.23840 -13.91139 -13.89494 -13.45075 -13.34332 -13.30611 -13.22330 -13.15229 -12.97937 -12.85458 -12.71157 -12.60522 -12.38083 -12.25634 -12.15942 -11.70024 -11.48044 -11.31912 -11.28177 -11.19329 -11.07837 -10.83967 -10.45254 -10.22008 -10.17176 -10.07328 -9.87105 -9.58897 -9.34930 -6.57034 -1.79452 1.52247 2.07096 2.63287 2.89736 3.07601 3.13507 3.21794 3.45141 3.56259 3.58237 3.74640 3.77327 3.82778 3.91306 3.99574 4.13969 4.16082 4.18490 4.24633 4.35856 4.40539 4.49110 4.54358 4.61790 4.63438 4.67647 4.69852 4.72648 4.76841 4.81510 4.83988 4.89517 4.93497 4.97866 4.98472 5.00648 5.04614 5.07088 5.08561 5.12384 5.14748 5.16656 5.21953 5.36390 5.38050 5.39946 5.44458 5.63584 5.76339 6.35821 6.39759 6.88319 7.20961 8.05961 8.46452 Molecular weight = 339.23amu Principal moments of inertia in cm(-1) A = 0.017524 B = 0.003458 C = 0.003365 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1597.460946 B = 8096.000857 C = 8318.372671 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.106 4.106 2 C -0.100 4.100 3 C -0.105 4.105 4 C -0.071 4.071 5 C -0.115 4.115 6 C -0.111 4.111 7 C -0.220 4.220 8 C 0.529 3.471 9 O -0.698 6.698 10 O -0.737 6.737 11 C 0.565 3.435 12 O -0.579 6.579 13 N -0.600 5.600 14 C 0.103 3.897 15 C -0.108 4.108 16 C -0.080 4.080 17 C -0.068 4.068 18 C -0.171 4.171 19 C 0.360 3.640 20 O -0.711 6.711 21 O -0.786 6.786 22 C -0.134 4.134 23 C -0.111 4.111 24 C 0.103 3.897 25 H 0.048 0.952 26 H 0.086 0.914 27 H 0.058 0.942 28 H 0.040 0.960 29 H 0.088 0.912 30 H 0.029 0.971 31 H 0.075 0.925 32 H 0.073 0.927 33 H 0.032 0.968 34 H 0.053 0.947 35 H 0.081 0.919 36 H 0.085 0.915 37 H 0.079 0.921 38 H 0.107 0.893 39 H 0.020 0.980 40 H 0.087 0.913 41 H 0.111 0.889 42 H 0.149 0.851 43 H 0.121 0.879 44 H 0.184 0.816 45 H 0.189 0.811 46 H 0.335 0.665 47 H 0.308 0.692 48 H 0.128 0.872 49 H 0.053 0.947 50 H 0.127 0.873 51 H 0.028 0.972 52 H 0.064 0.936 53 H 0.112 0.888 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.597 -14.898 -8.899 22.676 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 -0.163 4.163 2 C -0.101 4.101 3 C -0.162 4.162 4 C -0.072 4.072 5 C -0.172 4.172 6 C -0.167 4.167 7 C -0.226 4.226 8 C 0.366 3.634 9 O -0.615 6.615 10 O -0.655 6.655 11 C 0.354 3.646 12 O -0.461 6.461 13 N -0.332 5.332 14 C -0.019 4.019 15 C -0.146 4.146 16 C -0.080 4.080 17 C -0.105 4.105 18 C -0.188 4.188 19 C 0.320 3.680 20 O -0.543 6.543 21 O -0.614 6.614 22 C -0.171 4.171 23 C -0.149 4.149 24 C -0.018 4.018 25 H 0.067 0.933 26 H 0.104 0.896 27 H 0.077 0.923 28 H 0.059 0.941 29 H 0.106 0.894 30 H 0.049 0.951 31 H 0.094 0.906 32 H 0.092 0.908 33 H 0.051 0.949 34 H 0.072 0.928 35 H 0.100 0.900 36 H 0.104 0.896 37 H 0.097 0.903 38 H 0.125 0.875 39 H 0.039 0.961 40 H 0.105 0.895 41 H 0.129 0.871 42 H 0.167 0.833 43 H 0.139 0.861 44 H 0.201 0.799 45 H 0.206 0.794 46 H 0.169 0.831 47 H 0.140 0.860 48 H 0.146 0.854 49 H 0.072 0.928 50 H 0.145 0.855 51 H 0.047 0.953 52 H 0.082 0.918 53 H 0.130 0.870 Dipole moment (debyes) X Y Z Total from point charges -15.140 -14.910 -8.966 23.063 hybrid contribution 1.874 1.069 1.410 2.577 sum -13.267 -13.840 -7.556 20.607 Atomic orbital electron populations 1.21356 0.90392 1.02374 1.02140 1.21826 0.95780 0.90969 1.01482 1.21222 0.99483 0.94860 1.00663 1.21866 0.97883 0.98656 0.88783 1.21414 0.94336 1.02098 0.99322 1.21540 0.98647 0.96729 0.99830 1.22979 1.01040 1.01600 0.96941 1.17544 0.85547 0.80359 0.79918 1.90558 1.37228 1.60948 1.72757 1.90607 1.89771 1.42605 1.42540 1.19393 0.82677 0.83311 0.79175 1.90521 1.31225 1.80834 1.43495 1.48058 1.34571 1.04673 1.45858 1.22051 0.87281 1.00055 0.92533 1.21590 0.97638 0.96367 0.98983 1.21385 0.96097 0.93463 0.97034 1.23316 0.92383 0.91902 1.02856 1.23973 1.02844 0.90125 1.01903 1.33003 0.37463 0.87371 1.10161 1.93251 1.34274 1.68162 1.58636 1.94092 1.50949 1.61500 1.54818 1.23415 1.00646 0.96374 0.96665 1.21882 0.96086 1.00174 0.96751 1.21872 0.93970 0.90082 0.95862 0.93281 0.89553 0.92331 0.94066 0.89353 0.95149 0.90593 0.90824 0.94903 0.92841 0.89998 0.89572 0.90300 0.87509 0.96149 0.89467 0.87070 0.83289 0.86122 0.79855 0.79398 0.83096 0.86035 0.85356 0.92772 0.85491 0.95296 0.91754 0.86959 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 22. 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 -0.11 -3.76 8.37 71.98 0.60 -3.16 16 2 C -0.10 -4.22 2.70 -52.18 -0.14 -4.36 16 3 C -0.11 -4.57 8.39 71.98 0.60 -3.97 16 4 C -0.07 -2.65 1.52 -52.18 -0.08 -2.73 16 5 C -0.11 -4.27 7.77 71.98 0.56 -3.72 16 6 C -0.11 -2.86 7.18 71.98 0.52 -2.34 16 7 C -0.22 -10.70 1.22 -53.68 -0.07 -10.76 16 8 C 0.53 33.61 5.33 71.24 0.38 33.98 16 9 O -0.70 -45.74 15.11 19.05 0.29 -45.45 16 10 O -0.74 -54.33 16.98 19.05 0.32 -54.01 16 11 C 0.56 25.18 4.68 87.66 0.41 25.59 16 12 O -0.58 -28.58 14.19 -3.04 -0.04 -28.62 16 13 N -0.60 -19.54 2.40 -818.57 -1.97 -21.51 16 14 C 0.10 2.91 4.38 86.41 0.38 3.29 16 15 C -0.11 -2.83 5.20 30.62 0.16 -2.67 16 16 C -0.08 -1.12 0.75 -52.07 -0.04 -1.16 16 17 C -0.07 -0.09 6.42 31.02 0.20 0.11 16 18 C -0.17 -0.97 3.81 -10.22 -0.04 -1.01 16 19 C 0.36 0.95 8.89 71.98 0.64 1.59 16 20 O -0.71 -24.20 17.78 -127.47 -2.27 -26.46 16 21 O -0.79 -28.52 17.73 -127.47 -2.26 -30.78 16 22 C -0.13 -1.49 5.54 31.01 0.17 -1.32 16 23 C -0.11 -1.89 5.25 30.62 0.16 -1.73 16 24 C 0.10 2.30 6.29 86.42 0.54 2.84 16 25 H 0.05 1.77 8.09 -2.39 -0.02 1.75 16 26 H 0.09 2.35 7.87 -2.39 -0.02 2.33 16 27 H 0.06 2.23 5.21 -2.39 -0.01 2.22 16 28 H 0.04 1.88 5.94 -2.38 -0.01 1.86 16 29 H 0.09 2.98 8.13 -2.39 -0.02 2.96 16 30 H 0.03 1.51 7.60 -2.39 -0.02 1.50 16 31 H 0.08 2.40 7.89 -2.39 -0.02 2.38 16 32 H 0.07 2.32 8.09 -2.39 -0.02 2.30 16 33 H 0.03 1.58 4.90 -2.38 -0.01 1.56 16 34 H 0.05 1.43 5.51 -2.39 -0.01 1.42 16 35 H 0.08 1.76 7.82 -2.39 -0.02 1.74 16 36 H 0.09 1.76 7.82 -2.39 -0.02 1.74 16 37 H 0.08 2.99 3.73 -2.38 -0.01 2.98 16 38 H 0.11 1.91 7.31 -2.39 -0.02 1.90 16 39 H 0.02 0.78 8.14 -2.39 -0.02 0.76 16 40 H 0.09 1.99 7.31 -2.39 -0.02 1.97 16 41 H 0.11 0.03 7.32 -2.38 -0.02 0.01 16 42 H 0.15 -1.18 8.03 -2.39 -0.02 -1.20 16 43 H 0.12 1.34 7.61 -2.38 -0.02 1.32 16 44 H 0.18 -1.01 8.14 -2.39 -0.02 -1.02 16 45 H 0.19 -1.43 7.84 -2.39 -0.02 -1.45 16 46 H 0.33 11.61 9.20 -74.06 -0.68 10.93 16 47 H 0.31 8.60 7.65 -74.06 -0.57 8.04 16 48 H 0.13 0.56 7.85 -2.39 -0.02 0.55 16 49 H 0.05 1.05 8.09 -2.39 -0.02 1.03 16 50 H 0.13 0.85 8.12 -2.39 -0.02 0.83 16 51 H 0.03 0.76 8.14 -2.39 -0.02 0.74 16 52 H 0.06 1.81 7.00 -2.39 -0.02 1.79 16 53 H 0.11 1.41 8.06 -2.39 -0.02 1.39 16 Total: -1.00 -121.33 392.29 -2.68 -124.01 By element: Atomic # 1 Polarization: 56.05 SS G_CDS: -1.72 Total: 54.33 kcal Atomic # 6 Polarization: 23.52 SS G_CDS: 4.96 Total: 28.48 kcal Atomic # 7 Polarization: -19.54 SS G_CDS: -1.97 Total: -21.51 kcal Atomic # 8 Polarization: -181.37 SS G_CDS: -3.96 Total: -185.32 kcal Total: -121.33 -2.68 -124.01 kcal The number of atoms in the molecule is 53 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. REAL300009850804.mol2 54 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 43.369 kcal (2) G-P(sol) polarization free energy of solvation -121.330 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -77.961 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.684 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -124.014 kcal (6) G-S(sol) free energy of system = (1) + (5) -80.645 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.19 seconds