Wall clock time and date at job start Mon Jan 13 2020 22:21:50 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 1.21925 * 1 3 3 O 1.21915 * 120.00204 * 2 1 4 4 C 1.50699 * 119.99912 * 180.02562 * 2 1 3 5 5 C 1.54135 * 110.58634 * 89.99579 * 4 2 1 6 6 C 1.51198 * 103.98442 * 118.54596 * 5 4 2 7 7 C 1.46287 * 125.28352 * 179.97438 * 6 5 4 8 8 O 1.21723 * 119.99981 * 352.92995 * 7 6 5 9 9 N 1.34778 * 120.00258 * 172.92411 * 7 6 5 10 10 C 1.46876 * 120.50604 * 172.36583 * 9 7 6 11 11 C 1.53310 * 108.89512 * 124.39677 * 10 9 7 12 12 C 1.53076 * 108.98907 * 52.46860 * 11 10 9 13 13 C 1.53405 * 113.48350 * 73.62226 * 12 11 10 14 14 C 1.53849 * 86.98405 * 89.26605 * 13 12 11 15 15 C 1.52999 * 113.60465 * 139.72119 * 14 13 12 16 Xx 1.56999 * 109.46837 * 87.44371 * 15 14 13 17 16 O 1.42004 * 119.99984 * 359.97438 * 16 15 14 18 17 O 1.41997 * 120.00072 * 180.02562 * 16 15 14 19 18 C 1.53421 * 113.42870 * 171.40245 * 12 11 10 20 19 C 1.52751 * 113.08507 * 302.45328 * 12 11 10 21 20 C 1.46897 * 120.49827 * 352.38542 * 9 7 6 22 21 N 1.29430 * 109.43231 * 0.23118 * 6 5 4 23 22 N 1.39334 * 113.99913 * 359.60792 * 22 6 5 24 23 C 1.39597 * 125.54753 * 180.14834 * 23 22 6 25 24 C 1.38961 * 120.08423 * 180.02562 * 24 23 22 26 25 C 1.38089 * 119.92104 * 179.74183 * 25 24 23 27 26 C 1.38298 * 120.07908 * 0.53344 * 26 25 24 28 27 C 1.38301 * 120.15861 * 359.72134 * 27 26 25 29 28 C 1.38080 * 120.08072 * 0.02562 * 28 27 26 30 29 H 1.09007 * 110.63916 * 327.12544 * 4 2 1 31 30 H 1.08996 * 110.52449 * 359.92015 * 5 4 2 32 31 H 1.09004 * 110.64633 * 237.22945 * 5 4 2 33 32 H 1.09008 * 109.58756 * 244.25532 * 10 9 7 34 33 H 1.09000 * 109.58999 * 4.53355 * 10 9 7 35 34 H 1.09005 * 109.52564 * 172.49772 * 11 10 9 36 35 H 1.08996 * 109.52374 * 292.69142 * 11 10 9 37 36 H 1.08999 * 113.62679 * 203.79030 * 13 12 11 38 37 H 1.08998 * 113.62673 * 334.73986 * 13 12 11 39 38 H 1.08999 * 113.60357 * 270.60082 * 14 13 12 40 39 H 1.08996 * 109.47137 * 207.44129 * 15 14 13 41 40 H 1.09000 * 109.47355 * 327.44460 * 15 14 13 42 41 H 0.96700 * 114.00157 * 179.97438 * 17 16 15 43 42 H 0.96705 * 114.00246 * 179.97438 * 18 16 15 44 43 H 1.08997 * 113.63528 * 25.21043 * 19 12 11 45 44 H 1.09007 * 113.62859 * 156.15973 * 19 12 11 46 45 H 1.09002 * 109.52303 * 297.71982 * 20 12 11 47 46 H 1.09001 * 109.52207 * 177.53283 * 20 12 11 48 47 H 1.08998 * 109.59204 * 355.31762 * 21 9 7 49 48 H 1.08999 * 109.58617 * 115.60516 * 21 9 7 50 49 H 1.07996 * 120.03856 * 0.02562 * 25 24 23 51 50 H 1.08003 * 119.96565 * 180.25454 * 26 25 24 52 51 H 1.07999 * 119.92378 * 179.69848 * 27 26 25 53 52 H 1.08013 * 119.96004 * 180.02562 * 28 27 26 54 53 H 1.08002 * 120.04154 * 179.97438 * 29 28 27 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 2.2436 -1.7739 -1.4437 6 6 3.7521 -1.8091 -1.5394 7 6 4.5148 -2.1967 -2.7260 8 8 3.9390 -2.6475 -3.6991 9 7 5.8549 -2.0544 -2.7420 10 6 6.6484 -2.5912 -3.8553 11 6 7.4844 -1.4577 -4.4610 12 6 8.2721 -0.7681 -3.3443 13 6 9.4522 -1.5996 -2.8254 14 6 10.3030 -0.9214 -3.9132 15 6 11.7094 -0.5436 -3.4441 16 8 12.1833 -2.9717 -4.2123 17 8 14.0455 -1.6530 -3.2943 18 6 9.3017 0.2454 -3.8602 19 6 7.3794 -0.2172 -2.2339 20 6 6.5441 -1.3604 -1.6460 21 7 4.2640 -1.4484 -0.4066 22 7 3.3190 -1.1255 0.5651 23 6 3.6032 -0.7053 1.8656 24 6 2.5678 -0.4123 2.7449 25 6 2.8528 -0.0021 4.0323 26 6 4.1668 0.1280 4.4435 27 6 5.1999 -0.1577 3.5695 28 6 4.9224 -0.5734 2.2823 29 1 1.4229 -2.0665 0.5528 30 1 1.8317 -1.0631 -2.1601 31 1 1.8268 -2.7673 -1.6098 32 1 7.3093 -3.3764 -3.4878 33 1 5.9824 -3.0002 -4.6150 34 1 8.1745 -1.8679 -5.1984 35 1 6.8246 -0.7349 -4.9408 36 1 9.7550 -1.3424 -1.8104 37 1 9.3290 -2.6725 -2.9727 38 1 10.3018 -1.4547 -4.8638 39 1 12.0674 0.3100 -4.0197 40 1 11.6818 -0.2824 -2.3862 41 1 12.8526 -3.6634 -4.3056 42 1 14.5616 -2.4534 -3.4624 43 1 9.0575 0.6564 -4.8398 44 1 9.5629 1.0126 -3.1312 45 1 6.7166 0.5449 -2.6437 46 1 7.9994 0.2205 -1.4515 47 1 5.8091 -0.9557 -0.9503 48 1 7.1957 -2.0603 -1.1229 49 1 1.5415 -0.5098 2.4232 50 1 2.0486 0.2219 4.7175 51 1 4.3868 0.4537 5.4494 52 1 6.2249 -0.0554 3.8942 53 1 5.7297 -0.7959 1.6002 There are 75 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 75 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 REAL300009850785.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 22:21:50 Heat of formation + Delta-G solvation = 0.399539 kcal Electronic energy + Delta-G solvation = -39464.312448 eV Core-core repulsion = 34343.079150 eV Total energy + Delta-G solvation = -5121.233298 eV No. of doubly occupied orbitals = 75 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 387.202 amu Computer time = 3.96 seconds Orbital eigenvalues (eV) -42.28826 -41.62890 -40.45452 -39.62558 -38.90322 -37.27664 -35.11911 -34.40385 -33.03324 -32.71822 -32.47580 -32.14523 -32.06026 -31.43885 -30.01063 -28.79560 -27.01558 -25.87611 -25.44025 -24.73969 -23.76499 -23.07954 -22.33804 -21.53197 -20.67604 -20.27488 -18.95386 -18.86894 -18.01283 -17.58251 -17.29379 -16.86433 -16.72811 -16.43821 -16.05543 -15.97846 -15.76151 -15.57244 -15.49542 -15.32686 -15.26141 -14.94505 -14.90576 -14.73726 -14.63813 -14.54185 -14.29856 -14.24069 -13.99227 -13.86558 -13.55448 -13.25654 -13.21474 -13.01310 -12.94425 -12.50340 -12.38996 -12.34293 -12.19564 -12.00205 -11.74110 -11.50616 -11.41993 -11.27838 -11.00419 -10.91763 -10.77854 -10.64284 -10.54985 -10.44259 -9.88712 -9.87606 -9.86453 -9.76655 -8.36406 -6.28470 -1.83123 -0.27250 0.48168 0.74942 1.15153 1.77728 1.92187 2.66398 2.87381 2.91306 2.94736 3.12924 3.20342 3.23962 3.43499 3.55210 3.64134 3.73514 3.75217 3.82589 3.95580 3.98682 4.04867 4.08370 4.13559 4.26944 4.30721 4.33631 4.40285 4.46082 4.47976 4.56208 4.56731 4.57878 4.62173 4.67736 4.70749 4.76148 4.80001 4.83757 4.92123 5.01932 5.07356 5.11169 5.13595 5.16705 5.34342 5.36565 5.41243 5.53149 5.56775 5.64716 5.87571 6.07657 6.20546 6.56125 6.62920 6.82675 6.86129 7.75257 8.10673 Molecular weight = 387.20amu Principal moments of inertia in cm(-1) A = 0.010027 B = 0.002435 C = 0.002092 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2791.726777 B =11496.852620 C =13380.184930 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.729 6.729 2 C 0.486 3.514 3 O -0.705 6.705 4 C 0.050 3.950 5 C -0.082 4.082 6 C 0.002 3.998 7 C 0.602 3.398 8 O -0.561 6.561 9 N -0.584 5.584 10 C 0.108 3.892 11 C -0.108 4.108 12 C -0.079 4.079 13 C -0.126 4.126 14 C -0.166 4.166 15 C 0.400 3.600 16 O -0.742 6.742 17 O -0.807 6.807 18 C -0.071 4.071 19 C -0.112 4.112 20 C 0.073 3.927 21 N -0.151 5.151 22 N -0.442 5.442 23 C 0.203 3.797 24 C -0.193 4.193 25 C -0.088 4.088 26 C -0.157 4.157 27 C -0.076 4.076 28 C -0.168 4.168 29 H 0.089 0.911 30 H 0.074 0.926 31 H 0.120 0.880 32 H 0.086 0.914 33 H 0.079 0.921 34 H 0.098 0.902 35 H 0.066 0.934 36 H 0.116 0.884 37 H 0.065 0.935 38 H 0.130 0.870 39 H 0.182 0.818 40 H 0.179 0.821 41 H 0.324 0.676 42 H 0.321 0.679 43 H 0.109 0.891 44 H 0.134 0.866 45 H 0.055 0.945 46 H 0.112 0.888 47 H 0.106 0.894 48 H 0.091 0.909 49 H 0.079 0.921 50 H 0.139 0.861 51 H 0.160 0.840 52 H 0.169 0.831 53 H 0.141 0.859 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 22.029 -0.106 -1.355 22.071 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 -0.647 6.647 2 C 0.322 3.678 3 O -0.621 6.621 4 C -0.057 4.057 5 C -0.122 4.122 6 C -0.190 4.190 7 C 0.388 3.612 8 O -0.438 6.438 9 N -0.316 5.316 10 C -0.013 4.013 11 C -0.146 4.146 12 C -0.080 4.080 13 C -0.163 4.163 14 C -0.184 4.184 15 C 0.362 3.638 16 O -0.574 6.574 17 O -0.639 6.639 18 C -0.108 4.108 19 C -0.150 4.150 20 C -0.049 4.049 21 N 0.036 4.964 22 N -0.243 5.243 23 C 0.107 3.893 24 C -0.215 4.215 25 C -0.107 4.107 26 C -0.176 4.176 27 C -0.094 4.094 28 C -0.190 4.190 29 H 0.107 0.893 30 H 0.093 0.907 31 H 0.138 0.862 32 H 0.105 0.895 33 H 0.097 0.903 34 H 0.116 0.884 35 H 0.085 0.915 36 H 0.134 0.866 37 H 0.084 0.916 38 H 0.147 0.853 39 H 0.199 0.801 40 H 0.197 0.803 41 H 0.158 0.842 42 H 0.154 0.846 43 H 0.127 0.873 44 H 0.152 0.848 45 H 0.074 0.926 46 H 0.130 0.870 47 H 0.123 0.877 48 H 0.109 0.891 49 H 0.098 0.902 50 H 0.157 0.843 51 H 0.177 0.823 52 H 0.186 0.814 53 H 0.159 0.841 Dipole moment (debyes) X Y Z Total from point charges 21.322 1.413 -1.117 21.398 hybrid contribution -0.886 -1.953 -0.968 2.353 sum 20.436 -0.540 -2.085 20.550 Atomic orbital electron populations 1.90639 1.19470 1.90877 1.63712 1.18760 0.85788 0.87624 0.75600 1.90616 1.74115 1.35583 1.61779 1.23410 0.86030 1.01102 0.95188 1.21543 0.92750 1.03846 0.94089 1.24534 0.94913 1.05633 0.93879 1.16559 0.82465 0.78326 0.83892 1.90808 1.70165 1.47962 1.34893 1.47948 1.04095 1.55202 1.24335 1.21816 0.94029 0.96951 0.88476 1.21760 0.98475 0.97129 0.97188 1.21508 0.93667 0.97134 0.95642 1.23322 0.93563 1.00540 0.98902 1.24042 0.88359 1.01978 1.04024 1.33006 0.69376 0.53783 1.07626 1.93409 1.33242 1.40248 1.90490 1.93371 1.45224 1.34336 1.90948 1.23295 0.87853 0.93897 1.05745 1.21867 0.98144 0.96491 0.98454 1.22751 0.97865 0.95447 0.88846 1.74313 1.19044 1.05087 0.97955 1.48307 1.01296 1.66004 1.08706 1.17730 0.95635 0.95941 0.80028 1.20725 0.96867 1.07867 0.96057 1.21141 0.98935 0.97098 0.93482 1.21409 0.91314 1.03185 1.01687 1.21380 1.01097 0.95582 0.91352 1.20930 0.92790 1.06391 0.98839 0.89330 0.90738 0.86232 0.89550 0.90261 0.88411 0.91509 0.86607 0.91598 0.85266 0.80052 0.80315 0.84212 0.84596 0.87277 0.84751 0.92601 0.86957 0.87746 0.89133 0.90231 0.84349 0.82276 0.81404 0.84073 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.73 -52.49 18.00 19.04 0.34 -52.15 16 2 C 0.49 31.63 5.31 71.24 0.38 32.01 16 3 O -0.71 -49.73 17.35 19.07 0.33 -49.40 16 4 C 0.05 2.57 3.29 44.51 0.15 2.72 16 5 C -0.08 -3.65 6.39 30.39 0.19 -3.46 16 6 C 0.00 0.09 7.01 45.16 0.32 0.40 16 7 C 0.60 20.29 7.63 86.34 0.66 20.95 16 8 O -0.56 -21.63 16.34 -4.42 -0.07 -21.70 16 9 N -0.58 -14.01 2.94 -823.80 -2.42 -16.44 16 10 C 0.11 1.96 6.28 86.41 0.54 2.50 16 11 C -0.11 -1.21 5.22 30.72 0.16 -1.05 16 12 C -0.08 -0.49 0.76 -51.96 -0.04 -0.53 16 13 C -0.13 -0.64 6.43 31.02 0.20 -0.44 16 14 C -0.17 -0.26 2.96 -10.22 -0.03 -0.29 16 15 C 0.40 0.25 9.53 71.98 0.69 0.94 16 16 O -0.74 -20.37 16.53 -127.47 -2.11 -22.48 16 17 O -0.81 -24.87 17.78 -127.47 -2.27 -27.14 16 18 C -0.07 0.15 6.78 31.02 0.21 0.36 16 19 C -0.11 -1.24 5.25 30.61 0.16 -1.08 16 20 C 0.07 1.40 5.96 86.41 0.52 1.92 16 21 N -0.15 -5.73 7.63 -43.42 -0.33 -6.06 16 22 N -0.44 -19.96 3.52 -319.36 -1.13 -21.09 16 23 C 0.20 8.51 6.40 38.25 0.24 8.76 16 24 C -0.19 -8.36 9.02 22.41 0.20 -8.16 16 25 C -0.09 -2.90 10.04 22.25 0.22 -2.68 16 26 C -0.16 -3.95 10.04 22.30 0.22 -3.73 16 27 C -0.08 -1.84 10.04 22.25 0.22 -1.62 16 28 C -0.17 -5.31 9.64 22.41 0.22 -5.10 16 29 H 0.09 4.38 8.14 -2.38 -0.02 4.36 16 30 H 0.07 3.63 7.72 -2.39 -0.02 3.61 16 31 H 0.12 4.64 8.14 -2.38 -0.02 4.62 16 32 H 0.09 1.33 7.44 -2.38 -0.02 1.31 16 33 H 0.08 1.75 6.98 -2.39 -0.02 1.74 16 34 H 0.10 0.80 7.32 -2.38 -0.02 0.78 16 35 H 0.07 0.92 8.14 -2.39 -0.02 0.90 16 36 H 0.12 0.12 7.83 -2.39 -0.02 0.11 16 37 H 0.07 0.71 7.35 -2.39 -0.02 0.69 16 38 H 0.13 0.82 7.19 -2.39 -0.02 0.80 16 39 H 0.18 -1.46 8.14 -2.39 -0.02 -1.48 16 40 H 0.18 -1.30 7.84 -2.39 -0.02 -1.32 16 41 H 0.32 8.69 8.90 -74.06 -0.66 8.03 16 42 H 0.32 9.38 8.90 -74.05 -0.66 8.72 16 43 H 0.11 -0.32 8.09 -2.39 -0.02 -0.33 16 44 H 0.13 -1.10 8.05 -2.38 -0.02 -1.12 16 45 H 0.06 0.87 8.14 -2.39 -0.02 0.85 16 46 H 0.11 0.57 8.12 -2.39 -0.02 0.56 16 47 H 0.11 2.76 4.09 -53.67 -0.22 2.54 16 48 H 0.09 1.39 8.07 -2.39 -0.02 1.37 16 49 H 0.08 4.09 6.37 -2.91 -0.02 4.07 16 50 H 0.14 3.90 8.06 -2.91 -0.02 3.87 16 51 H 0.16 2.68 8.06 -2.91 -0.02 2.66 16 52 H 0.17 2.47 8.06 -2.90 -0.02 2.45 16 53 H 0.14 3.83 7.66 -2.91 -0.02 3.80 16 Total: -1.00 -116.23 426.92 -4.19 -120.42 By element: Atomic # 1 Polarization: 55.56 SS G_CDS: -1.97 Total: 53.59 kcal Atomic # 6 Polarization: 37.02 SS G_CDS: 5.43 Total: 42.45 kcal Atomic # 7 Polarization: -39.71 SS G_CDS: -3.88 Total: -43.59 kcal Atomic # 8 Polarization: -169.10 SS G_CDS: -3.77 Total: -172.87 kcal Total: -116.23 -4.19 -120.42 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. REAL300009850785.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 120.817 kcal (2) G-P(sol) polarization free energy of solvation -116.231 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 4.586 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.187 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -120.418 kcal (6) G-S(sol) free energy of system = (1) + (5) 0.400 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.96 seconds