Wall clock time and date at job start Mon Jan 13 2020 21:00:29 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019974261.mol2 53 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. C 19 H 24 N 6 O 3 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 208.180221 kcal Electronic energy + Delta-G solvation = -37970.777935 eV Core-core repulsion = 33015.877575 eV Total energy + Delta-G solvation = -4954.900360 eV Dipole moment from CM2 point charges = 28.10388 debye Charge on system = -1 No. of doubly occupied orbitals = 74 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 384.205 amu Computer time = 10.68 seconds 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 -0.14 -1.62 7.78 37.16 0.29 -1.33 16 2 C 0.15 1.92 1.57 -89.98 -0.14 1.78 16 3 C -0.15 -1.50 7.79 37.16 0.29 -1.21 16 4 O -0.54 -8.98 14.18 -59.50 -0.84 -9.82 16 5 C 0.24 2.25 6.29 -92.47 -0.58 1.67 16 6 C -0.16 -0.93 9.78 -26.73 -0.26 -1.19 16 7 C -0.15 -1.20 6.15 -90.90 -0.56 -1.76 16 8 C 0.11 0.99 5.23 -4.76 -0.02 0.96 16 9 N -0.60 -5.82 3.02 -177.73 -0.54 -6.36 16 10 C 0.58 7.59 7.58 -12.25 -0.09 7.49 16 11 O -0.53 -7.80 15.54 5.33 0.08 -7.72 16 12 C 0.04 0.51 6.50 -82.99 -0.54 -0.03 16 13 C -0.10 -1.42 9.61 -39.11 -0.38 -1.80 16 14 C -0.07 -1.23 9.82 -39.00 -0.38 -1.61 16 15 C 0.04 0.76 5.90 -104.64 -0.62 0.14 16 16 C 0.07 1.74 7.94 -156.39 -1.24 0.50 16 17 N -0.36 -9.79 12.17 32.13 0.39 -9.40 16 18 N -0.18 -5.30 13.45 60.35 0.81 -4.48 16 19 N -0.18 -5.34 13.45 60.35 0.81 -4.53 16 20 N -0.36 -9.94 12.22 32.13 0.39 -9.55 16 21 C 0.11 1.78 10.87 -17.22 -0.19 1.60 16 22 N -0.45 -6.38 6.03 -9.55 -0.06 -6.43 16 23 C 0.12 0.87 6.03 -5.56 -0.03 0.83 16 24 C -0.13 -0.95 5.99 -28.48 -0.17 -1.12 16 25 O -0.53 -9.00 13.85 -59.50 -0.82 -9.82 16 26 C 0.15 1.93 1.56 -89.98 -0.14 1.79 16 27 C -0.14 -1.68 7.79 37.16 0.29 -1.39 16 28 C -0.15 -1.53 7.78 37.16 0.29 -1.25 16 29 H 0.06 0.67 8.14 -51.93 -0.42 0.24 16 30 H 0.06 0.50 7.00 -51.93 -0.36 0.14 16 31 H 0.07 0.81 6.60 -51.93 -0.34 0.47 16 32 H 0.06 0.57 6.62 -51.93 -0.34 0.23 16 33 H 0.06 0.45 7.01 -51.93 -0.36 0.09 16 34 H 0.06 0.59 8.14 -51.93 -0.42 0.17 16 35 H 0.14 0.38 8.13 -51.93 -0.42 -0.04 16 36 H 0.14 0.74 7.93 -51.93 -0.41 0.33 16 37 H 0.16 1.55 7.95 -51.93 -0.41 1.14 16 38 H 0.10 0.69 8.12 -51.93 -0.42 0.26 16 39 H 0.16 1.69 4.59 -69.35 -0.32 1.38 16 40 H 0.15 1.91 7.65 -52.49 -0.40 1.51 16 41 H 0.15 2.53 7.95 -52.49 -0.42 2.11 16 42 H 0.17 2.77 7.89 -52.49 -0.41 2.35 16 43 H 0.12 0.96 6.73 -51.93 -0.35 0.61 16 44 H 0.08 0.34 8.14 -51.93 -0.42 -0.08 16 45 H 0.11 0.65 8.14 -51.93 -0.42 0.22 16 46 H 0.11 1.10 8.14 -51.93 -0.42 0.68 16 47 H 0.06 0.52 6.90 -51.93 -0.36 0.17 16 48 H 0.06 0.72 8.14 -51.93 -0.42 0.29 16 49 H 0.06 0.84 6.72 -51.93 -0.35 0.49 16 50 H 0.06 0.55 6.52 -51.93 -0.34 0.22 16 51 H 0.06 0.63 8.14 -51.93 -0.42 0.21 16 52 H 0.06 0.47 6.90 -51.93 -0.36 0.11 16 LS Contribution 414.12 15.07 6.24 6.24 Total: -1.00 -37.42 414.12 -7.07 -44.50 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 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 252.676 kcal (2) G-P(sol) polarization free energy of solvation -37.423 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 215.253 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.073 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.496 kcal (6) G-S(sol) free energy of system = (1) + (5) 208.180 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019974261.mol2 53 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1441 C 1.530082 1 0.000000 0 0.000000 0 1 0 0 0.1470 C 1.529997 1 110.350122 1 0.000000 0 2 1 0 -0.1510 O 1.443203 1 110.384921 1 122.300200 1 2 1 3 -0.5359 Xx 1.434742 1 104.659377 1 142.486115 1 4 2 1 C 1.570009 1 127.556530 1 140.387328 1 5 4 2 0.2433 C 1.521148 1 115.375608 1 -111.918138 1 6 5 4 -0.1645 C 1.519703 1 115.356578 1 179.974377 1 6 5 4 -0.1460 C 1.526048 1 120.268720 1 -149.946515 1 8 6 5 0.1145 N 1.455359 1 110.787083 1 13.283179 1 9 8 6 -0.6013 C 1.347795 1 118.824798 1 140.477894 1 10 9 8 0.5848 O 1.215397 1 119.993843 1 -172.735913 1 11 10 9 -0.5254 C 1.480266 1 120.003037 1 7.256273 1 11 10 9 0.0359 C 1.394074 1 119.594746 1 -171.674085 1 13 11 10 -0.0966 C 1.383474 1 119.180714 1 179.769773 1 14 13 11 -0.0722 C 1.396972 1 118.384749 1 0.519589 1 15 14 13 0.0385 C 1.483564 1 120.436347 1 179.735823 1 16 15 14 0.0689 N 1.329044 1 126.671959 1 179.726477 1 17 16 15 -0.3599 N 1.289246 1 107.549087 1 179.974377 1 18 17 16 -0.1814 N 1.287323 1 109.123774 1 -0.025623 1 19 18 17 -0.1820 N 1.289297 1 109.120757 1 0.025623 1 20 19 18 -0.3604 C 1.397098 1 119.125028 1 -0.540257 1 16 15 14 0.1078 N 1.313168 1 120.735918 1 0.300711 1 22 16 15 -0.4544 C 1.453151 1 122.342082 1 -39.246525 1 10 9 8 0.1247 C 1.512549 1 112.266406 1 55.553978 1 24 10 9 -0.1254 O 1.434683 1 104.885756 1 -39.352961 1 5 4 2 -0.5286 C 1.439593 1 104.847405 1 39.297547 1 26 5 4 0.1461 C 1.530027 1 110.527847 1 -142.296407 1 27 26 5 -0.1447 C 1.530030 1 110.218726 1 95.341837 1 27 26 5 -0.1522 H 1.089961 1 109.471374 1 -60.842614 1 1 2 3 0.0613 H 1.089980 1 109.469166 1 59.154855 1 1 2 3 0.0573 H 1.089936 1 109.470231 1 179.153299 1 1 2 3 0.0651 H 1.089937 1 109.466370 1 -179.158482 1 3 2 1 0.0590 H 1.090027 1 109.469771 1 -59.153212 1 3 2 1 0.0570 H 1.090020 1 109.466562 1 60.840245 1 3 2 1 0.0608 H 1.089956 1 117.538512 1 146.515986 1 7 6 5 0.1354 H 1.089996 1 117.606632 1 1.208494 1 7 6 5 0.1367 H 1.090035 1 116.918683 1 -1.242734 1 8 6 5 0.1625 H 1.090039 1 109.210929 1 -107.050085 1 9 8 6 0.0976 H 1.090028 1 109.212537 1 133.625762 1 9 8 6 0.1571 H 1.079992 1 120.411673 1 0.046656 1 14 13 11 0.1465 H 1.079964 1 120.808971 1 -179.746724 1 15 14 13 0.1501 H 1.079992 1 119.633427 1 -179.726038 1 22 16 15 0.1736 H 1.089975 1 108.971328 1 176.266995 1 24 10 9 0.1243 H 1.089945 1 108.973958 1 -65.037189 1 24 10 9 0.0817 H 1.089988 1 108.885099 1 -162.498222 1 25 24 10 0.1119 H 1.090013 1 108.556008 1 79.251658 1 25 24 10 0.1133 H 1.090035 1 109.469515 1 175.408589 1 28 27 26 0.0578 H 1.090007 1 109.475579 1 -64.595402 1 28 27 26 0.0626 H 1.089961 1 109.473152 1 55.406284 1 28 27 26 0.0649 H 1.090019 1 109.467225 1 -55.218663 1 29 27 26 0.0578 H 1.090041 1 109.468347 1 64.777668 1 29 27 26 0.0625 H 1.089900 1 109.470481 1 -175.225355 1 29 27 26 0.0578 0 0.000000 0 0.000000 0 0.000000 0 0 0 0