Wall clock time and date at job start Mon Jan 13 2020 17:52:02 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 O 2 2 C 1.21284 * 1 3 3 C 1.50701 * 120.00429 * 2 1 4 4 C 1.52999 * 109.47087 * 359.97438 * 3 2 1 5 5 C 1.50692 * 109.47372 * 180.02562 * 4 3 2 6 6 C 1.38066 * 120.14319 * 264.98270 * 5 4 3 7 7 C 1.38397 * 120.05858 * 180.02562 * 6 5 4 8 8 C 1.38371 * 120.37479 * 0.02562 * 7 6 5 9 9 C 1.38041 * 120.05356 * 359.93116 * 8 7 6 10 10 C 1.39094 * 120.14625 * 85.00152 * 5 4 3 11 Xx 1.57026 * 132.96930 * 359.96683 * 10 5 4 12 11 O 1.41996 * 126.47963 * 359.97147 * 11 10 5 13 12 O 1.42107 * 107.04065 * 180.02562 * 11 10 5 14 13 C 1.42665 * 108.78640 * 359.97438 * 13 11 10 15 14 N 1.34779 * 120.00035 * 179.97438 * 2 1 3 16 15 C 1.39945 * 119.99615 * 355.39164 * 15 2 1 17 16 C 1.38920 * 120.00961 * 214.81981 * 16 15 2 18 17 C 1.38211 * 120.16496 * 179.79108 * 17 16 15 19 18 C 1.38054 * 120.18920 * 0.45623 * 18 17 16 20 19 C 1.39353 * 120.02141 * 359.79765 * 19 18 17 21 20 C 1.48490 * 120.07955 * 179.97438 * 20 19 18 22 21 N 1.32845 * 126.65730 * 179.70992 * 21 20 19 23 22 N 1.28938 * 107.55272 * 179.89206 * 22 21 20 24 23 N 1.28736 * 109.10486 * 0.37297 * 23 22 21 25 24 N 1.28937 * 109.10568 * 359.76432 * 24 23 22 26 25 C 1.38694 * 120.01706 * 35.09247 * 16 15 2 27 26 H 1.09000 * 109.46973 * 239.99740 * 3 2 1 28 27 H 1.08999 * 109.47707 * 119.99428 * 3 2 1 29 28 H 1.09007 * 109.46876 * 60.00130 * 4 3 2 30 29 H 1.08999 * 109.47149 * 300.00711 * 4 3 2 31 30 H 1.07998 * 119.97492 * 0.04127 * 6 5 4 32 31 H 1.07998 * 119.81395 * 180.02562 * 7 6 5 33 32 H 1.08005 * 119.95715 * 180.02562 * 8 7 6 34 33 H 0.96696 * 114.00110 * 180.02562 * 12 11 10 35 34 H 1.08991 * 109.50277 * 119.98630 * 14 13 11 36 35 H 1.09000 * 109.50160 * 240.06163 * 14 13 11 37 36 H 0.97000 * 120.00287 * 175.38510 * 15 2 1 38 37 H 1.08008 * 119.91709 * 359.97438 * 17 16 15 39 38 H 1.08005 * 119.90656 * 180.22997 * 18 17 16 40 39 H 1.08001 * 119.99260 * 179.76782 * 19 18 17 41 40 H 1.08002 * 120.09192 * 359.97438 * 26 16 15 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 1.2128 0.0000 0.0000 3 6 1.9664 1.3050 0.0000 4 6 0.9723 2.4680 -0.0006 5 6 1.7258 3.7730 -0.0013 6 6 1.9820 4.4263 1.1878 7 6 2.6737 5.6250 1.1851 8 6 3.1123 6.1771 -0.0055 9 6 2.8624 5.5321 -1.2001 10 6 2.1659 4.3250 -1.1998 11 8 1.4201 2.6833 -3.1701 12 8 2.7016 4.8495 -3.4869 13 6 3.2029 5.8711 -2.6265 14 7 1.8867 -1.1672 0.0005 15 6 1.1903 -2.3771 0.0984 16 6 1.7462 -3.4446 0.7923 17 6 1.0594 -4.6396 0.8946 18 6 -0.1784 -4.7819 0.3001 19 6 -0.7411 -3.7180 -0.4022 20 6 -2.0721 -3.8699 -1.0427 21 7 -2.7294 -2.9458 -1.7347 22 7 -3.8418 -3.4693 -2.1235 23 7 -3.9095 -4.6814 -1.6954 24 7 -2.8393 -4.9544 -1.0300 25 6 -0.0525 -2.5129 -0.5019 26 1 2.5931 1.3627 -0.8900 27 1 2.5931 1.3629 0.8900 28 1 0.3453 2.4105 0.8892 29 1 0.3459 2.4101 -0.8908 30 1 1.6425 4.0014 2.1209 31 1 2.8723 6.1324 2.1176 32 1 3.6518 7.1127 0.0003 33 1 1.4563 2.5762 -4.1304 34 1 4.2852 5.9400 -2.7356 35 1 2.7489 6.8258 -2.8921 36 1 2.8544 -1.1687 -0.0671 37 1 2.7163 -3.3394 1.2554 38 1 1.4939 -5.4656 1.4382 39 1 -0.7107 -5.7184 0.3790 40 1 -0.4847 -1.6855 -1.0452 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300019650446.mol2 41 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 17:52:02 Heat of formation + Delta-G solvation = 145.155178 kcal Electronic energy + Delta-G solvation = -29060.468231 eV Core-core repulsion = 24689.496625 eV Total energy + Delta-G solvation = -4370.971606 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 337.131 amu Computer time = 2.36 seconds Orbital eigenvalues (eV) -43.46642 -41.68712 -41.07383 -39.51705 -36.58173 -36.00155 -35.09384 -33.31931 -33.10530 -33.04022 -32.02921 -31.64054 -30.55201 -29.95648 -26.75886 -26.30779 -24.74065 -23.95488 -22.89935 -22.60682 -21.98731 -21.65220 -21.21372 -18.78581 -18.22931 -17.42094 -17.17946 -17.10305 -16.61556 -16.53450 -16.20188 -15.98673 -15.86398 -15.69632 -15.43792 -15.30210 -14.75512 -14.70254 -14.45439 -14.26523 -14.20457 -14.07434 -13.78552 -13.53447 -13.16099 -12.90360 -12.60775 -12.52121 -12.46267 -12.23938 -11.67428 -11.48391 -11.39718 -11.00592 -10.89879 -10.88349 -10.82292 -10.73696 -10.57363 -10.03829 -9.94319 -9.41168 -9.04304 -6.89301 -2.88942 -0.58345 -0.35020 0.10817 0.36792 1.51339 1.92090 1.95427 2.08806 2.12693 2.72323 2.94957 3.01765 3.25559 3.39126 3.44857 3.60488 3.77541 3.90163 3.97582 4.03022 4.17953 4.22519 4.37025 4.38492 4.39903 4.45874 4.46547 4.53503 4.59476 4.67043 4.82226 4.92001 4.95203 4.96955 4.98989 4.99260 5.26029 5.30150 5.38578 5.40726 5.44581 5.51326 5.75174 5.81943 6.03392 6.10796 6.27612 6.39370 7.14040 8.81029 Molecular weight = 337.13amu Principal moments of inertia in cm(-1) A = 0.015069 B = 0.002571 C = 0.002379 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1857.654741 B =10888.444048 C =11764.727439 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.565 6.565 2 C 0.501 3.499 3 C -0.117 4.117 4 C -0.073 4.073 5 C -0.080 4.080 6 C -0.059 4.059 7 C -0.059 4.059 8 C -0.068 4.068 9 C -0.076 4.076 10 C 0.262 3.738 11 O -0.682 6.682 12 O -0.545 6.545 13 C 0.074 3.926 14 N -0.655 5.655 15 C 0.137 3.863 16 C -0.121 4.121 17 C -0.085 4.085 18 C -0.122 4.122 19 C 0.004 3.996 20 C 0.091 3.909 21 N -0.398 5.398 22 N -0.216 5.216 23 N -0.209 5.209 24 N -0.386 5.386 25 C -0.125 4.125 26 H 0.096 0.904 27 H 0.159 0.841 28 H 0.113 0.887 29 H 0.047 0.953 30 H 0.209 0.791 31 H 0.215 0.785 32 H 0.212 0.788 33 H 0.338 0.662 34 H 0.088 0.912 35 H 0.082 0.918 36 H 0.433 0.567 37 H 0.183 0.817 38 H 0.177 0.823 39 H 0.121 0.879 40 H 0.100 0.900 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 29.529 25.170 19.317 43.343 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 -0.442 6.442 2 C 0.291 3.709 3 C -0.156 4.156 4 C -0.111 4.111 5 C -0.080 4.080 6 C -0.076 4.076 7 C -0.076 4.076 8 C -0.085 4.085 9 C -0.077 4.077 10 C 0.253 3.747 11 O -0.513 6.513 12 O -0.492 6.492 13 C -0.008 4.008 14 N -0.303 5.303 15 C 0.042 3.958 16 C -0.142 4.142 17 C -0.103 4.103 18 C -0.143 4.143 19 C 0.000 4.000 20 C -0.189 4.189 21 N -0.262 5.262 22 N -0.207 5.207 23 N -0.201 5.201 24 N -0.251 5.251 25 C -0.147 4.147 26 H 0.115 0.885 27 H 0.177 0.823 28 H 0.132 0.868 29 H 0.066 0.934 30 H 0.226 0.774 31 H 0.231 0.769 32 H 0.229 0.771 33 H 0.172 0.828 34 H 0.106 0.894 35 H 0.099 0.901 36 H 0.273 0.727 37 H 0.201 0.799 38 H 0.194 0.806 39 H 0.139 0.861 40 H 0.119 0.881 Dipole moment (debyes) X Y Z Total from point charges 27.530 25.058 19.383 41.970 hybrid contribution -0.347 -0.738 -2.586 2.712 sum 27.182 24.320 16.797 40.155 Atomic orbital electron populations 1.90842 1.16658 1.87870 1.48874 1.21572 0.88047 0.86824 0.74506 1.21651 0.98488 0.88016 1.07455 1.20387 0.97009 0.88649 1.05050 1.20829 1.00368 0.99804 0.86999 1.21958 0.97531 0.94852 0.93219 1.22277 0.91624 0.93180 1.00545 1.21750 0.99219 1.01401 0.86143 1.22951 0.96991 0.88802 0.98945 1.30215 1.07295 0.87631 0.49524 1.93421 1.82919 1.50917 1.24020 1.95072 1.79176 1.40721 1.34188 1.20962 0.99998 0.94429 0.85362 1.43297 1.11434 1.02887 1.72669 1.17649 0.92222 0.87788 0.98100 1.21354 1.02532 0.91403 0.98867 1.21291 0.92240 0.98748 0.98068 1.21299 0.97398 0.97437 0.98177 1.17667 0.88676 0.95500 0.98146 1.24641 0.99639 0.89533 1.05047 1.74879 1.03519 1.30633 1.17216 1.77864 1.14763 1.04535 1.23553 1.77808 1.17693 1.10846 1.13726 1.74748 1.01809 1.27230 1.21286 1.21055 0.96524 0.96266 1.00886 0.88527 0.82331 0.86830 0.93414 0.77444 0.76864 0.77129 0.82804 0.89427 0.90071 0.72679 0.79949 0.80568 0.86143 0.88141 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 30. 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 -0.57 -24.24 13.42 -3.04 -0.04 -24.29 16 2 C 0.50 14.68 7.67 87.66 0.67 15.35 16 3 C -0.12 -2.06 5.68 29.85 0.17 -1.89 16 4 C -0.07 -1.49 4.62 29.85 0.14 -1.35 16 5 C -0.08 -0.97 5.16 -19.70 -0.10 -1.07 16 6 C -0.06 0.03 9.69 22.27 0.22 0.25 16 7 C -0.06 0.36 10.04 22.34 0.22 0.58 16 8 C -0.07 0.12 10.04 22.25 0.22 0.34 16 9 C -0.08 -0.87 6.31 -19.70 -0.12 -0.99 16 10 C 0.26 5.17 9.97 22.75 0.23 5.40 16 11 O -0.68 -30.09 17.75 -128.58 -2.28 -32.37 16 12 O -0.54 -19.75 15.05 -128.58 -1.94 -21.68 16 13 C 0.07 1.43 7.74 71.18 0.55 1.98 16 14 N -0.66 -16.17 5.34 -303.58 -1.62 -17.79 16 15 C 0.14 4.51 6.29 38.12 0.24 4.75 16 16 C -0.12 -2.90 9.96 22.43 0.22 -2.68 16 17 C -0.09 -2.32 10.03 22.22 0.22 -2.10 16 18 C -0.12 -4.97 9.70 22.49 0.22 -4.75 16 19 C 0.00 0.21 5.87 -20.05 -0.12 0.09 16 20 C 0.09 5.87 7.93 137.44 1.09 6.96 16 21 N -0.40 -28.02 12.15 -52.23 -0.63 -28.65 16 22 N -0.22 -15.43 13.46 37.02 0.50 -14.93 16 23 N -0.21 -14.62 13.46 37.02 0.50 -14.12 16 24 N -0.39 -25.71 12.15 -52.23 -0.63 -26.35 16 25 C -0.12 -5.94 8.35 22.60 0.19 -5.75 16 26 H 0.10 1.91 8.14 -2.39 -0.02 1.89 16 27 H 0.16 0.85 8.14 -2.39 -0.02 0.83 16 28 H 0.11 1.91 8.01 -2.38 -0.02 1.89 16 29 H 0.05 1.58 7.29 -2.39 -0.02 1.56 16 30 H 0.21 -1.53 8.06 -2.91 -0.02 -1.55 16 31 H 0.21 -3.26 8.06 -2.91 -0.02 -3.28 16 32 H 0.21 -2.08 8.06 -2.91 -0.02 -2.10 16 33 H 0.34 14.15 9.30 -74.06 -0.69 13.46 16 34 H 0.09 1.29 8.14 -2.39 -0.02 1.27 16 35 H 0.08 1.29 8.14 -2.39 -0.02 1.27 16 36 H 0.43 5.94 8.82 -92.71 -0.82 5.12 16 37 H 0.18 2.22 8.06 -2.91 -0.02 2.19 16 38 H 0.18 3.05 8.06 -2.91 -0.02 3.03 16 39 H 0.12 5.02 7.88 -2.91 -0.02 5.00 16 40 H 0.10 5.70 6.04 -2.91 -0.02 5.69 16 Total: -1.00 -125.14 358.01 -3.67 -128.81 By element: Atomic # 1 Polarization: 38.03 SS G_CDS: -1.78 Total: 36.25 kcal Atomic # 6 Polarization: 10.86 SS G_CDS: 4.26 Total: 15.12 kcal Atomic # 7 Polarization: -99.95 SS G_CDS: -1.89 Total: -101.84 kcal Atomic # 8 Polarization: -74.08 SS G_CDS: -4.26 Total: -78.34 kcal Total: -125.14 -3.67 -128.81 kcal The number of atoms in the molecule is 40 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. REAL300019650446.mol2 41 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 273.963 kcal (2) G-P(sol) polarization free energy of solvation -125.139 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 148.824 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.669 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -128.808 kcal (6) G-S(sol) free energy of system = (1) + (5) 145.155 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.36 seconds