Wall clock time and date at job start Tue Jan 14 2020 11:53:00 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 REAL300024358186.mol2 49 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 15 H 24 N 4 O 4 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 61.038406 kcal Electronic energy + Delta-G solvation = -32069.949341 eV Core-core repulsion = 27522.894872 eV Total energy + Delta-G solvation = -4547.054469 eV Dipole moment from CM2 point charges = 29.78161 debye Charge on system = -1 No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 356.170 amu Computer time = 4.04 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 -1.54 7.78 37.16 0.29 -1.25 16 2 C 0.15 1.81 1.57 -89.98 -0.14 1.67 16 3 C -0.15 -1.54 7.79 37.16 0.29 -1.25 16 4 O -0.53 -8.51 14.24 -59.50 -0.85 -9.36 16 5 C 0.29 2.11 6.62 -26.62 -0.18 1.93 16 6 C -0.16 -0.71 5.18 -26.69 -0.14 -0.85 16 7 C -0.12 -0.31 6.10 -26.39 -0.16 -0.48 16 8 C 0.09 0.36 6.37 -3.48 -0.02 0.34 16 9 N -0.60 -4.59 2.97 -172.50 -0.51 -5.10 16 10 C 0.54 6.39 7.72 -10.98 -0.08 6.30 16 11 O -0.50 -7.77 15.27 5.56 0.08 -7.69 16 12 C -0.15 -1.99 4.02 36.01 0.14 -1.85 16 13 S 0.06 1.21 21.45 -107.50 -2.31 -1.09 16 14 C 0.20 5.06 8.33 -88.20 -0.73 4.33 16 15 N -0.40 -9.61 11.98 30.71 0.37 -9.24 16 16 N -0.58 -15.20 7.39 27.70 0.20 -15.00 16 17 C 0.58 17.97 9.41 -86.79 -0.82 17.15 16 18 O -0.65 -21.74 18.06 5.07 0.09 -21.65 16 19 N -0.65 -19.67 11.63 -16.34 -0.19 -19.87 16 20 C 0.07 0.56 6.43 -3.72 -0.02 0.54 16 21 O -0.55 -7.98 13.65 -59.50 -0.81 -8.79 16 22 C 0.15 1.79 1.56 -89.97 -0.14 1.65 16 23 C -0.14 -1.45 7.78 37.16 0.29 -1.16 16 24 C -0.15 -1.38 7.77 37.16 0.29 -1.09 16 25 H 0.06 0.69 8.14 -51.93 -0.42 0.26 16 26 H 0.06 0.48 7.00 -51.93 -0.36 0.11 16 27 H 0.07 0.75 6.60 -51.93 -0.34 0.40 16 28 H 0.06 0.59 6.62 -51.93 -0.34 0.24 16 29 H 0.06 0.47 7.01 -51.93 -0.36 0.10 16 30 H 0.07 0.68 8.14 -51.93 -0.42 0.26 16 31 H 0.13 0.84 8.14 -51.93 -0.42 0.42 16 32 H 0.11 0.54 8.14 -51.93 -0.42 0.12 16 33 H 0.10 0.46 8.14 -51.93 -0.42 0.04 16 34 H 0.09 0.23 8.14 -51.93 -0.42 -0.19 16 35 H 0.11 0.10 8.14 -51.93 -0.42 -0.33 16 36 H 0.09 0.25 8.14 -51.93 -0.42 -0.18 16 37 H 0.11 0.49 5.93 -51.93 -0.31 0.18 16 38 H 0.12 1.43 7.70 -51.92 -0.40 1.03 16 39 H 0.12 1.47 7.93 -51.92 -0.41 1.06 16 40 H 0.40 9.05 8.96 -182.55 -1.64 7.42 16 41 H 0.13 1.31 7.01 -51.92 -0.36 0.94 16 42 H 0.10 0.64 8.14 -51.93 -0.42 0.22 16 43 H 0.06 0.46 6.90 -51.93 -0.36 0.10 16 44 H 0.06 0.59 8.14 -51.93 -0.42 0.17 16 45 H 0.06 0.72 6.72 -51.93 -0.35 0.37 16 46 H 0.06 0.53 6.73 -51.93 -0.35 0.18 16 47 H 0.06 0.53 8.14 -51.93 -0.42 0.11 16 48 H 0.06 0.44 6.91 -51.93 -0.36 0.08 16 LS Contribution 392.66 15.07 5.92 5.92 Total: -1.00 -43.02 392.66 -9.74 -52.76 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 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 113.796 kcal (2) G-P(sol) polarization free energy of solvation -43.020 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 70.776 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.738 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.758 kcal (6) G-S(sol) free energy of system = (1) + (5) 61.038 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 REAL300024358186.mol2 49 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1445 C 1.530008 1 0.000000 0 0.000000 0 1 0 0 0.1461 C 1.529981 1 110.345834 1 0.000000 0 2 1 0 -0.1538 O 1.443136 1 110.393241 1 122.298570 1 2 1 3 -0.5306 Xx 1.434650 1 104.661255 1 142.483731 1 4 2 1 C 1.570021 1 127.557822 1 140.390591 1 5 4 2 0.2861 C 1.530356 1 109.497010 1 -179.841658 1 6 5 4 -0.1580 C 1.530420 1 109.537400 1 -178.683004 1 7 6 5 -0.1194 C 1.536248 1 109.243152 1 -61.485753 1 8 7 6 0.0856 N 1.469334 1 108.543542 1 54.851081 1 9 8 7 -0.6042 C 1.347766 1 120.629016 1 126.367824 1 10 9 8 0.5408 O 1.212787 1 120.001662 1 179.724114 1 11 10 9 -0.4979 C 1.507062 1 119.997618 1 -0.273829 1 11 10 9 -0.1517 S 1.810030 1 109.468534 1 179.974377 1 13 11 10 0.0625 C 1.761958 1 99.998460 1 179.974377 1 14 13 11 0.2007 N 1.301764 1 125.681803 1 -0.308589 1 15 14 13 -0.3985 N 1.401694 1 108.038377 1 179.911408 1 16 15 14 -0.5835 C 1.349099 1 107.404825 1 0.355559 1 17 16 15 0.5800 O 1.218325 1 126.208097 1 179.766949 1 18 17 16 -0.6451 N 1.347898 1 107.576170 1 -0.207186 1 18 17 16 -0.6495 C 1.469226 1 118.737712 1 -53.898047 1 10 9 8 0.0731 O 1.434734 1 104.888590 1 -39.348760 1 5 4 2 -0.5453 C 1.439508 1 104.847749 1 39.296898 1 22 5 4 0.1511 C 1.530040 1 110.533158 1 -142.294342 1 23 22 5 -0.1444 C 1.529979 1 110.319167 1 95.387801 1 23 22 5 -0.1528 H 1.090022 1 109.471211 1 -60.847733 1 1 2 3 0.0640 H 1.089992 1 109.476718 1 59.153666 1 1 2 3 0.0585 H 1.089988 1 109.468862 1 179.155039 1 1 2 3 0.0652 H 1.090012 1 109.467941 1 -179.150427 1 3 2 1 0.0601 H 1.089974 1 109.472046 1 -59.155867 1 3 2 1 0.0588 H 1.090031 1 109.473426 1 60.849595 1 3 2 1 0.0653 H 1.090017 1 109.494739 1 60.063650 1 6 5 4 0.1346 H 1.089961 1 109.465621 1 -58.664485 1 7 6 5 0.1074 H 1.089990 1 109.462712 1 61.300835 1 7 6 5 0.1026 H 1.090032 1 109.496577 1 58.585873 1 8 7 6 0.0850 H 1.089964 1 109.500805 1 178.689345 1 8 7 6 0.1137 H 1.090046 1 109.739748 1 -64.881404 1 9 8 7 0.0884 H 1.089966 1 109.671342 1 174.547310 1 9 8 7 0.1138 H 1.089997 1 109.473182 1 -60.008586 1 13 11 10 0.1213 H 1.090003 1 109.471606 1 59.997720 1 13 11 10 0.1218 H 0.969957 1 126.299622 1 -179.851308 1 17 16 15 0.4036 H 1.090075 1 109.583450 1 173.644769 1 21 10 9 0.1277 H 1.090029 1 109.583043 1 -65.937324 1 21 10 9 0.0971 H 1.090012 1 109.474155 1 175.399051 1 24 23 22 0.0584 H 1.089944 1 109.467288 1 -64.593639 1 24 23 22 0.0618 H 1.090022 1 109.467437 1 55.404127 1 24 23 22 0.0649 H 1.090062 1 109.467748 1 -55.272595 1 25 23 22 0.0591 H 1.090066 1 109.468243 1 64.721143 1 25 23 22 0.0617 H 1.089976 1 109.475573 1 -175.278905 1 25 23 22 0.0587 0 0.000000 0 0.000000 0 0.000000 0 0 0 0