Wall clock time and date at job start Fri Jan 17 2020 01:07:33 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 O 2 2 C 1.21918 * 1 3 3 O 1.21918 * 120.00224 * 2 1 4 4 C 1.50707 * 119.99800 * 180.02562 * 2 1 3 5 5 C 1.55433 * 121.48604 * 55.48194 * 4 2 1 6 6 C 1.54895 * 81.39825 * 196.73782 * 5 4 2 7 7 C 1.52995 * 119.69982 * 161.35075 * 6 5 4 8 8 N 1.46907 * 109.47409 * 184.99668 * 7 6 5 9 9 H 1.00908 * 109.46700 * 59.99774 * 8 7 6 10 10 H 1.00897 * 109.46902 * 300.00723 * 8 7 6 11 11 C 1.46895 * 109.47248 * 179.97438 * 8 7 6 12 12 C 1.50707 * 109.46876 * 179.97438 * 11 8 7 13 13 C 1.37955 * 120.06325 * 260.00571 * 12 11 8 14 14 C 1.38388 * 120.12246 * 180.02562 * 13 12 11 15 15 C 1.38351 * 120.24328 * 359.95622 * 14 13 12 16 16 C 1.37992 * 120.12399 * 0.02562 * 15 14 13 17 17 C 1.39375 * 119.87547 * 359.97438 * 16 15 14 18 Xx 1.57003 * 120.11887 * 179.72657 * 17 16 15 19 18 O 1.41999 * 119.99984 * 359.97438 * 18 17 16 20 19 O 1.42001 * 119.99554 * 180.02562 * 18 17 16 21 20 C 1.55661 * 81.51596 * 42.78858 * 6 5 4 22 21 O 1.46311 * 103.96649 * 294.72995 * 6 5 4 23 22 C 1.46730 * 101.64360 * 44.18084 * 22 6 5 24 23 C 1.51735 * 111.42434 * 116.62280 * 23 22 6 25 24 C 1.53349 * 109.30304 * 72.90454 * 24 23 22 26 25 O 1.42930 * 109.22788 * 55.53500 * 25 24 23 27 26 C 1.42936 * 114.32003 * 297.88677 * 26 25 24 28 27 C 1.51741 * 112.32624 * 243.21365 * 23 22 6 29 28 H 1.08997 * 114.54584 * 83.60545 * 5 4 2 30 29 H 1.08996 * 114.54356 * 309.86603 * 5 4 2 31 30 H 1.08998 * 109.47275 * 64.99848 * 7 6 5 32 31 H 1.08999 * 109.47481 * 305.00025 * 7 6 5 33 32 H 1.08998 * 109.47089 * 60.00393 * 11 8 7 34 33 H 1.08994 * 109.47421 * 300.00361 * 11 8 7 35 34 H 1.08005 * 119.93689 * 359.97438 * 13 12 11 36 35 H 1.07993 * 119.88051 * 179.97438 * 14 13 12 37 36 H 1.08003 * 119.93949 * 180.02562 * 15 14 13 38 37 H 1.08000 * 120.06703 * 179.97438 * 16 15 14 39 38 H 0.96705 * 113.99718 * 180.02562 * 19 18 17 40 39 H 0.96704 * 113.99362 * 179.97438 * 20 18 17 41 40 H 1.09003 * 114.61637 * 70.41024 * 21 6 5 42 41 H 1.09000 * 114.62341 * 204.40606 * 21 6 5 43 42 H 1.08997 * 109.50279 * 192.85570 * 24 23 22 44 43 H 1.08999 * 109.49816 * 312.96043 * 24 23 22 45 44 H 1.09003 * 109.51240 * 295.60901 * 25 24 23 46 45 H 1.09001 * 109.50853 * 175.46326 * 25 24 23 47 46 H 1.08999 * 109.51325 * 302.19001 * 27 26 25 48 47 H 1.09003 * 109.55433 * 182.05955 * 27 26 25 49 48 H 1.08998 * 109.50133 * 47.53531 * 28 23 22 50 49 H 1.09005 * 109.49565 * 167.60166 * 28 23 22 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3052 -0.0006 5 6 1.7281 -2.3833 -1.0932 6 6 2.4510 -3.2708 -0.0497 7 6 2.3194 -4.7931 -0.1281 8 7 2.9892 -5.4028 1.0286 9 1 2.5595 -5.0713 1.8793 10 1 3.9657 -5.1489 1.0240 11 6 2.8622 -6.8643 0.9536 12 6 3.5499 -7.4897 2.1399 13 6 4.8160 -8.0206 2.0041 14 6 5.4484 -8.5956 3.0924 15 6 4.8160 -8.6408 4.3221 16 6 3.5497 -8.1125 4.4694 17 6 2.9081 -7.5321 3.3767 18 8 0.8106 -6.9862 4.7957 19 8 0.8133 -6.3449 2.4212 20 6 1.5236 -2.4836 0.9215 21 8 3.8033 -2.7153 0.0101 22 6 3.5300 -1.2742 0.0466 23 6 4.0089 -0.6520 1.3451 24 6 5.5405 -0.5762 1.3363 25 8 5.9697 0.1383 0.1752 26 6 5.6114 -0.4802 -1.0625 27 6 4.0831 -0.5516 -1.1677 28 1 2.2845 -2.2260 -2.0171 29 1 0.6799 -2.6356 -1.2537 30 1 2.7835 -5.1511 -1.0470 31 1 1.2644 -5.0673 -0.1232 32 1 3.3261 -7.2227 0.0347 33 1 1.8072 -7.1381 0.9588 34 1 5.3141 -7.9881 1.0463 35 1 6.4393 -9.0104 2.9816 36 1 5.3142 -9.0904 5.1683 37 1 3.0567 -8.1486 5.4297 38 1 -0.0735 -6.5944 4.7958 39 1 -0.0710 -6.0058 2.6165 40 1 0.4668 -2.7403 0.8481 41 1 1.8877 -2.4219 1.9470 42 1 3.5954 0.3518 1.4418 43 1 3.6798 -1.2641 2.1848 44 1 5.9548 -1.5842 1.3173 45 1 5.8843 -0.0572 2.2311 46 1 6.0262 -1.4875 -1.0997 47 1 6.0063 0.1070 -1.8916 48 1 3.8055 -1.0939 -2.0715 49 1 3.6732 0.4576 -1.2085 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018567821.mol2 50 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 01:07:33 Heat of formation + Delta-G solvation = 42.612052 kcal Electronic energy + Delta-G solvation = -35521.937269 eV Core-core repulsion = 30768.575852 eV Total energy + Delta-G solvation = -4753.361416 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 350.188 amu Computer time = 1.58 seconds Orbital eigenvalues (eV) -43.49599 -41.67101 -40.04865 -39.46898 -39.00196 -35.33262 -34.66786 -34.00666 -33.26295 -33.13667 -32.52751 -32.30612 -32.14545 -29.75698 -27.28254 -26.81774 -25.95712 -24.32888 -24.07334 -23.96370 -23.03672 -21.83347 -21.12530 -20.03565 -19.55776 -18.40926 -17.69400 -17.48592 -17.14164 -17.04420 -17.01732 -16.78687 -16.15803 -16.01607 -15.83651 -15.80794 -15.70701 -15.59399 -15.44419 -15.22834 -15.04129 -14.80060 -14.41018 -14.29687 -14.01966 -13.77633 -13.67392 -13.59151 -13.28877 -13.21875 -13.14551 -12.80594 -12.75269 -12.49088 -12.25930 -11.93307 -11.36471 -11.34214 -11.16869 -11.10366 -10.80867 -10.75678 -10.73800 -10.46996 -10.37667 -10.28818 -10.12981 -9.60004 -6.56483 -3.01226 -0.80748 -0.44593 0.97732 1.93316 2.01010 2.41773 2.61279 2.65731 2.76028 2.90517 2.93815 3.05974 3.20186 3.24381 3.35790 3.48550 3.61862 3.64252 3.69158 3.80108 3.83611 3.88578 3.93863 4.06677 4.10450 4.15139 4.26245 4.28671 4.35872 4.39972 4.42841 4.44494 4.54088 4.56424 4.59105 4.62080 4.65986 4.68368 4.69586 4.78855 4.83189 4.86715 4.87059 4.98843 5.03429 5.06138 5.19608 5.19839 5.48007 6.26431 6.34466 6.53371 8.03365 8.31228 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.743 6.743 2 C 0.497 3.503 3 O -0.725 6.725 4 C -0.217 4.217 5 C -0.135 4.135 6 C 0.074 3.926 7 C 0.070 3.930 8 N -0.496 5.496 9 H 0.428 0.572 10 H 0.443 0.557 11 C 0.049 3.951 12 C -0.121 4.121 13 C -0.023 4.023 14 C -0.090 4.090 15 C -0.039 4.039 16 C -0.134 4.134 17 C 0.324 3.676 18 O -0.760 6.760 19 O -0.707 6.707 20 C -0.131 4.131 21 O -0.328 6.328 22 C 0.161 3.839 23 C -0.154 4.154 24 C 0.070 3.930 25 O -0.412 6.412 26 C 0.072 3.928 27 C -0.155 4.155 28 H 0.083 0.917 29 H 0.098 0.902 30 H 0.193 0.807 31 H 0.157 0.843 32 H 0.209 0.791 33 H 0.149 0.851 34 H 0.237 0.763 35 H 0.202 0.798 36 H 0.192 0.808 37 H 0.159 0.841 38 H 0.331 0.669 39 H 0.345 0.655 40 H 0.105 0.895 41 H 0.076 0.924 42 H 0.042 0.958 43 H 0.090 0.910 44 H 0.092 0.908 45 H 0.096 0.904 46 H 0.090 0.910 47 H 0.096 0.904 48 H 0.089 0.911 49 H 0.048 0.952 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.867 -37.882 1.279 42.795 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 O -0.662 6.662 2 C 0.336 3.664 3 O -0.642 6.642 4 C -0.219 4.219 5 C -0.173 4.173 6 C 0.033 3.967 7 C -0.052 4.052 8 N 0.010 4.990 9 H 0.263 0.737 10 H 0.278 0.722 11 C -0.072 4.072 12 C -0.122 4.122 13 C -0.040 4.040 14 C -0.107 4.107 15 C -0.056 4.056 16 C -0.151 4.151 17 C 0.317 3.683 18 O -0.590 6.590 19 O -0.541 6.541 20 C -0.168 4.168 21 O -0.248 6.248 22 C 0.123 3.877 23 C -0.192 4.192 24 C -0.006 4.006 25 O -0.331 6.331 26 C -0.005 4.005 27 C -0.193 4.193 28 H 0.101 0.899 29 H 0.117 0.883 30 H 0.210 0.790 31 H 0.175 0.825 32 H 0.226 0.774 33 H 0.166 0.834 34 H 0.253 0.747 35 H 0.219 0.781 36 H 0.209 0.791 37 H 0.176 0.824 38 H 0.165 0.835 39 H 0.184 0.816 40 H 0.123 0.877 41 H 0.094 0.906 42 H 0.061 0.939 43 H 0.108 0.892 44 H 0.110 0.890 45 H 0.115 0.885 46 H 0.108 0.892 47 H 0.114 0.886 48 H 0.107 0.893 49 H 0.067 0.933 Dipole moment (debyes) X Y Z Total from point charges 21.224 -38.207 0.905 43.716 hybrid contribution -3.691 2.336 1.342 4.570 sum 17.533 -35.871 2.247 39.990 Atomic orbital electron populations 1.90612 1.20319 1.91452 1.63816 1.18326 0.85488 0.87602 0.74988 1.90617 1.74110 1.37099 1.62376 1.25333 0.96422 0.96881 1.03300 1.24310 1.02267 0.94059 0.96648 1.24029 0.83283 0.93146 0.96218 1.23196 1.05554 0.85089 0.91401 1.44029 1.21040 1.15058 1.18889 0.73733 0.72188 1.22832 1.08819 0.75788 0.99724 1.20627 0.94283 1.06885 0.90390 1.22346 0.86306 0.91734 1.03638 1.22466 1.02961 0.94637 0.90592 1.22035 0.87237 0.94430 1.01910 1.22146 0.94436 0.97669 1.00878 1.29106 0.44742 0.99033 0.95390 1.93388 1.34977 1.84380 1.46254 1.92945 1.36384 1.86742 1.38050 1.24362 1.00827 0.93938 0.97678 1.89756 1.22202 1.17927 1.94871 1.21424 0.90580 0.80591 0.95108 1.22119 0.98841 1.01177 0.97035 1.22715 0.91247 0.98316 0.88295 1.87907 1.77955 1.52161 1.15091 1.22688 0.91907 0.99604 0.86267 1.22153 0.98465 1.00963 0.97735 0.89868 0.88311 0.78957 0.82493 0.77391 0.83370 0.74661 0.78096 0.79092 0.82404 0.83495 0.81635 0.87667 0.90586 0.93904 0.89158 0.88996 0.88549 0.89231 0.88614 0.89252 0.93328 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 O -0.74 -37.96 17.97 19.06 0.34 -37.62 16 2 C 0.50 21.05 7.66 71.24 0.55 21.60 16 3 O -0.72 -36.71 14.71 19.06 0.28 -36.43 16 4 C -0.22 -4.03 1.13 -55.13 -0.06 -4.09 16 5 C -0.13 -0.64 7.16 27.38 0.20 -0.45 16 6 C 0.07 -0.80 2.14 -14.37 -0.03 -0.83 16 7 C 0.07 -2.11 5.68 86.30 0.49 -1.62 16 8 N -0.50 18.10 1.59 -517.94 -0.83 17.27 16 9 H 0.43 -12.86 7.06 -89.69 -0.63 -13.49 16 10 H 0.44 -18.98 8.45 -89.70 -0.76 -19.73 16 11 C 0.05 -1.90 4.64 85.56 0.40 -1.50 16 12 C -0.12 4.18 5.38 -19.65 -0.11 4.07 16 13 C -0.02 0.95 9.66 22.24 0.21 1.17 16 14 C -0.09 3.32 10.04 22.33 0.22 3.55 16 15 C -0.04 1.18 10.03 22.24 0.22 1.40 16 16 C -0.13 2.89 9.75 22.49 0.22 3.11 16 17 C 0.32 -6.91 9.76 22.83 0.22 -6.68 16 18 O -0.76 -5.22 17.25 -127.47 -2.20 -7.41 16 19 O -0.71 8.02 12.37 -127.47 -1.58 6.45 16 20 C -0.13 -0.53 7.41 27.93 0.21 -0.33 16 21 O -0.33 2.39 11.22 -148.98 -1.67 0.72 16 22 C 0.16 1.63 0.22 -10.64 0.00 1.62 16 23 C -0.15 -1.94 5.06 30.30 0.15 -1.79 16 24 C 0.07 0.41 6.85 72.10 0.49 0.90 16 25 O -0.41 -5.23 10.74 -148.98 -1.60 -6.83 16 26 C 0.07 0.50 6.86 72.10 0.49 1.00 16 27 C -0.16 -2.16 5.02 30.30 0.15 -2.01 16 28 H 0.08 0.33 6.46 -2.39 -0.02 0.32 16 29 H 0.10 0.59 7.80 -2.39 -0.02 0.57 16 30 H 0.19 -7.59 8.14 -2.39 -0.02 -7.61 16 31 H 0.16 -4.71 8.14 -2.39 -0.02 -4.73 16 32 H 0.21 -10.57 8.00 -2.39 -0.02 -10.59 16 33 H 0.15 -4.75 5.77 -2.39 -0.01 -4.77 16 34 H 0.24 -11.98 8.03 -2.91 -0.02 -12.00 16 35 H 0.20 -8.43 8.06 -2.91 -0.02 -8.45 16 36 H 0.19 -6.38 8.06 -2.91 -0.02 -6.40 16 37 H 0.16 -2.42 7.77 -2.91 -0.02 -2.44 16 38 H 0.33 1.90 8.90 -74.05 -0.66 1.24 16 39 H 0.35 -2.52 8.90 -74.05 -0.66 -3.18 16 40 H 0.11 0.64 7.80 -2.39 -0.02 0.62 16 41 H 0.08 0.19 7.28 -2.39 -0.02 0.18 16 42 H 0.04 1.15 6.81 -2.39 -0.02 1.13 16 43 H 0.09 0.60 7.21 -2.39 -0.02 0.58 16 44 H 0.09 -0.33 8.14 -2.39 -0.02 -0.35 16 45 H 0.10 0.43 8.14 -2.39 -0.02 0.41 16 46 H 0.09 -0.14 8.14 -2.39 -0.02 -0.16 16 47 H 0.10 0.58 8.14 -2.39 -0.02 0.56 16 48 H 0.09 0.81 6.53 -2.39 -0.02 0.80 16 49 H 0.05 1.36 6.47 -2.38 -0.02 1.35 16 Total: 0.00 -124.59 384.53 -6.30 -130.89 By element: Atomic # 1 Polarization: -83.07 SS G_CDS: -3.09 Total: -86.16 kcal Atomic # 6 Polarization: 15.09 SS G_CDS: 4.03 Total: 19.13 kcal Atomic # 7 Polarization: 18.10 SS G_CDS: -0.83 Total: 17.27 kcal Atomic # 8 Polarization: -74.70 SS G_CDS: -6.42 Total: -81.13 kcal Total: -124.59 -6.30 -130.89 kcal The number of atoms in the molecule is 49 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. REAL300018567821.mol2 50 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 173.502 kcal (2) G-P(sol) polarization free energy of solvation -124.588 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 48.914 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.302 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -130.890 kcal (6) G-S(sol) free energy of system = (1) + (5) 42.612 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.58 seconds