******************************************************************************* ** Site#: 6211 For non-commercial use only Version 12.310L ** ******************************************************************************* ** Cite this work as: MOPAC2012, James J. P. Stewart, Stewart Computational ** ** Chemistry, Version 12.310L web: HTTP://OpenMOPAC.net Days remaining: 336 ** ******************************************************************************* ** ** ** MOPAC2012 ** ** ** ******************************************************************************* PM6 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Wed Dec 5 11:13:10 2012 * * PM6 - The PM6 Hamiltonian to be used * SPARKLE - Use SPARKLES when they exist. * * * * CHARGE ON SYSTEM = 0 * * * * EPS= 78.400 * XYZ - CARTESIAN COORDINATE SYSTEM TO BE USED * BFGS - USE THE BFGS GEOMETRY OPTIMIZER * T= - A TIME OF 172800.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW .250 * PKA - PRINT pKa FOR MOST ACIDIC HYDROGEN ******************************************************************************* PM6 SPARKLE CHARGE=0 GNORM=0.25 BFGS XYZ pKa Gadolinium complex, CCDC: TUFLUB ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 Gd -0.34117062 * 0.29083816 * 0.00219622 * 2 O 1.80712320 * 1.17246006 * -0.39747102 * 3 O -0.22432387 * 2.67196681 * -0.50887647 * 4 O -0.99902095 * -0.89605212 * -1.92427112 * 5 O -2.67783619 * 0.51567819 * -0.65552918 * 6 O -0.15089122 * -1.27457533 * 1.75347312 * 7 O -1.13270084 * 1.02142100 * 2.18925050 * 8 O -1.93673643 * -1.64406551 * 0.22133059 * 9 O 0.25933889 * 1.08750629 * -2.30926538 * 10 O 1.27524265 * 0.73128425 * 1.88141631 * 11 C 0.42349514 * 3.19237094 * -1.43510212 * 12 C 0.99642581 * 2.33545914 * -2.53537565 * 13 H 2.08181678 * 2.11054807 * -2.33284445 * 14 H 0.82539447 * 2.72456263 * -3.55100599 * 15 C 0.17805672 * 0.29636289 * -3.55004078 * 16 H -0.18121648 * 0.93679072 * -4.36846766 * 17 H 1.18428943 * -0.10011627 * -3.76370336 * 18 C -0.82533487 * -0.81880643 * -3.20746576 * 19 C -3.44199431 * -0.41195486 * -0.97749976 * 20 C -3.05167382 * -1.84347112 * -0.71111531 * 21 H -2.61765284 * -2.31166403 * -1.63957154 * 22 H -3.84758687 * -2.45505132 * -0.25847735 * 23 C -1.74091608 * -2.83883845 * 1.06178501 * 24 H -2.70146607 * -3.12876699 * 1.51178181 * 25 H -1.34004246 * -3.64084212 * 0.42026785 * 26 C -0.72377221 * -2.37903136 * 2.12096864 * 27 C -0.53241353 * 0.88223603 * 3.27038886 * 28 C 0.92196522 * 0.48519842 * 3.28383340 * 29 H 1.02493159 * -0.62436038 * 3.45207705 * 30 H 1.54939885 * 1.07857318 * 3.96678957 * 31 C 2.71844957 * 0.99748382 * 1.74544115 * 32 H 3.01296513 * 1.77980973 * 2.46000951 * 33 H 3.25531990 * 0.05409816 * 1.93875011 * 34 C 2.87036458 * 1.46270162 * 0.28670649 * 35 O -1.13636972 * 1.08164373 * 4.43730566 * 36 H 0.25988129 * 5.00118571 * -0.69302346 * 37 O 3.84845364 * 2.04268083 * -0.12357942 * 38 O -4.61788898 * -0.18269031 * -1.55297500 * 39 H -4.78014554 * 0.79915139 * -1.74640613 * 40 O -0.53216031 * -2.97552220 * 3.15473248 * 41 O -1.37856616 * -1.49104044 * -4.04601305 * 42 H -2.12382805 * 1.29082675 * 4.34239871 * 43 O 0.62777775 * 4.50425027 * -1.49629425 * CARTESIAN COORDINATES NO. ATOM X Y Z 1 Gd -0.3412 0.2908 0.0022 2 O 1.8071 1.1725 -0.3975 3 O -0.2243 2.6720 -0.5089 4 O -0.9990 -0.8961 -1.9243 5 O -2.6778 0.5157 -0.6555 6 O -0.1509 -1.2746 1.7535 7 O -1.1327 1.0214 2.1893 8 O -1.9367 -1.6441 0.2213 9 O 0.2593 1.0875 -2.3093 10 O 1.2752 0.7313 1.8814 11 C 0.4235 3.1924 -1.4351 12 C 0.9964 2.3355 -2.5354 13 H 2.0818 2.1105 -2.3328 14 H 0.8254 2.7246 -3.5510 15 C 0.1781 0.2964 -3.5500 16 H -0.1812 0.9368 -4.3685 17 H 1.1843 -0.1001 -3.7637 18 C -0.8253 -0.8188 -3.2075 19 C -3.4420 -0.4120 -0.9775 20 C -3.0517 -1.8435 -0.7111 21 H -2.6177 -2.3117 -1.6396 22 H -3.8476 -2.4551 -0.2585 23 C -1.7409 -2.8388 1.0618 24 H -2.7015 -3.1288 1.5118 25 H -1.3400 -3.6408 0.4203 26 C -0.7238 -2.3790 2.1210 27 C -0.5324 0.8822 3.2704 28 C 0.9220 0.4852 3.2838 29 H 1.0249 -0.6244 3.4521 30 H 1.5494 1.0786 3.9668 31 C 2.7184 0.9975 1.7454 32 H 3.0130 1.7798 2.4600 33 H 3.2553 0.0541 1.9388 34 C 2.8704 1.4627 0.2867 35 O -1.1364 1.0816 4.4373 36 H 0.2599 5.0012 -0.6930 37 O 3.8485 2.0427 -0.1236 38 O -4.6179 -0.1827 -1.5530 39 H -4.7801 0.7992 -1.7464 40 O -0.5322 -2.9755 3.1547 41 O -1.3786 -1.4910 -4.0460 42 H -2.1238 1.2908 4.3424 43 O 0.6278 4.5043 -1.4963 References for PM6: Gd: (PM6): Freire R.O. and Simas, A.M. J. Chem. Theory and Comput., 2010, 6, 2019-2023 General Reference for PM6: "Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations and Application to 70 Elements", J. J. P. Stewart, J. Mol. Mod., 13, 1173-1213 (2007) URL: http://www.springerlink.com/content/ar33482301010477/fulltext.pdf Empirical Formula: C12 H15 O15 Gd = 43 atoms MOLECULAR POINT GROUP : C3 RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 78 Geometry optimization using BFGS ------------------------------------------------------------------------------- PM6 SPARKLE CHARGE=0 GNORM=0.25 BFGS XYZ pKa Gadolinium complex, CCDC: TUFLUB GRADIENTS WERE INITIALLY ACCEPTABLY SMALL SCF FIELD WAS ACHIEVED PM6 CALCULATION MOPAC2012 (Version: 12.310L) Wed Dec 5 11:13:10 2012 No. of days left = 336 FINAL HEAT OF FORMATION = -671.39315 KCAL/MOL = -2809.10892 KJ/MOL TOTAL ENERGY = -6091.69312 EV ELECTRONIC ENERGY = -46909.16320 EV POINT GROUP: C3 CORE-CORE REPULSION = 40817.47009 EV COSMO AREA = 343.80 SQUARE ANGSTROMS COSMO VOLUME = 427.65 CUBIC ANGSTROMS pKa for hydroxyl hydrogens Sorted by pKa Sorted by atom Atom pKa Atom pKa 42 -2.654 36 -2.652 36 -2.652 39 -2.640 39 -2.640 42 -2.654 GRADIENT NORM = 0.23129 IONIZATION POTENTIAL = 10.713935 EV HOMO LUMO ENERGIES (EV) = -10.714 -1.011 NO. OF FILLED LEVELS = 78 MOLECULAR WEIGHT = 556.492 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 14 O 40 8.90510 O 37 H 39 8.82279 H 42 O 41 7.36448 SCF CALCULATIONS = 4 COMPUTATION TIME = 0.345 SECONDS ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 Gd -0.34117062 * 0.29083816 * 0.00219622 * 2 O 1.80712320 * 1.17246006 * -0.39747102 * 3 O -0.22432387 * 2.67196681 * -0.50887647 * 4 O -0.99902095 * -0.89605212 * -1.92427112 * 5 O -2.67783619 * 0.51567819 * -0.65552918 * 6 O -0.15089122 * -1.27457533 * 1.75347312 * 7 O -1.13270084 * 1.02142100 * 2.18925050 * 8 O -1.93673643 * -1.64406551 * 0.22133059 * 9 O 0.25933889 * 1.08750629 * -2.30926538 * 10 O 1.27524265 * 0.73128425 * 1.88141631 * 11 C 0.42349514 * 3.19237094 * -1.43510212 * 12 C 0.99642581 * 2.33545914 * -2.53537565 * 13 H 2.08181678 * 2.11054807 * -2.33284445 * 14 H 0.82539447 * 2.72456263 * -3.55100599 * 15 C 0.17805672 * 0.29636289 * -3.55004078 * 16 H -0.18121648 * 0.93679072 * -4.36846766 * 17 H 1.18428943 * -0.10011627 * -3.76370336 * 18 C -0.82533487 * -0.81880643 * -3.20746576 * 19 C -3.44199431 * -0.41195486 * -0.97749976 * 20 C -3.05167382 * -1.84347112 * -0.71111531 * 21 H -2.61765284 * -2.31166403 * -1.63957154 * 22 H -3.84758687 * -2.45505132 * -0.25847735 * 23 C -1.74091608 * -2.83883845 * 1.06178501 * 24 H -2.70146607 * -3.12876699 * 1.51178181 * 25 H -1.34004246 * -3.64084212 * 0.42026785 * 26 C -0.72377221 * -2.37903136 * 2.12096864 * 27 C -0.53241353 * 0.88223603 * 3.27038886 * 28 C 0.92196522 * 0.48519842 * 3.28383340 * 29 H 1.02493159 * -0.62436038 * 3.45207705 * 30 H 1.54939885 * 1.07857318 * 3.96678957 * 31 C 2.71844957 * 0.99748382 * 1.74544115 * 32 H 3.01296513 * 1.77980973 * 2.46000951 * 33 H 3.25531990 * 0.05409816 * 1.93875011 * 34 C 2.87036458 * 1.46270162 * 0.28670649 * 35 O -1.13636972 * 1.08164373 * 4.43730566 * 36 H 0.25988129 * 5.00118571 * -0.69302346 * 37 O 3.84845364 * 2.04268083 * -0.12357942 * 38 O -4.61788898 * -0.18269031 * -1.55297500 * 39 H -4.78014554 * 0.79915139 * -1.74640613 * 40 O -0.53216031 * -2.97552220 * 3.15473248 * 41 O -1.37856616 * -1.49104044 * -4.04601305 * 42 H -2.12382805 * 1.29082675 * 4.34239871 * 43 O 0.62777775 * 4.50425027 * -1.49629425 * Empirical Formula: C12 H15 O15 Gd = 43 atoms MOLECULAR POINT GROUP : C3 EIGENVALUES -33.70660 -33.70247 -33.69663 -32.40696 -32.40509 -32.40048 -31.64939 -31.64264 -31.63938 -30.92995 -30.92726 -30.90420 -29.58970 -29.58731 -29.57128 -27.80581 -27.65796 -27.65596 -25.60239 -25.59724 -25.57260 -23.05924 -23.03016 -23.02719 -20.74538 -20.73970 -20.43717 -19.85958 -19.78824 -19.78447 -18.73564 -18.64831 -18.64625 -18.47499 -18.47464 -18.46406 -18.00847 -17.97515 -17.96990 -17.27157 -17.09771 -17.09488 -16.82520 -16.81761 -16.72411 -15.87809 -15.87447 -15.81813 -15.47933 -15.47679 -15.46838 -15.07698 -15.07341 -15.06503 -14.74726 -14.73366 -14.73051 -14.34210 -14.33550 -14.33517 -13.98757 -13.98403 -13.96907 -13.42580 -13.42195 -13.41344 -12.14449 -12.07690 -12.07315 -11.96645 -11.96535 -11.95468 -11.80440 -11.80255 -11.75808 -10.74031 -10.71901 -10.71393 -1.01125 -1.00727 -1.00322 -0.26520 -0.25183 -0.24902 0.43033 0.45000 0.45421 1.19741 1.21309 1.21590 1.61229 1.61754 1.61924 2.04223 2.08724 2.09103 2.16414 2.16799 2.17081 2.65877 2.66336 2.66823 3.41456 3.41838 3.42271 3.86612 3.88112 3.88175 3.93189 3.93383 3.96171 4.38485 4.38680 4.39492 4.57831 4.58154 4.58671 4.87779 4.88270 4.88704 5.00514 5.00948 5.01234 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 Gd 3.000000 0.0000 2 O -1.065730 7.0657 1.87311 5.19262 3 O -0.784518 6.7845 1.85467 4.92985 4 O -1.065579 7.0656 1.87312 5.19246 5 O -0.784423 6.7844 1.85461 4.92981 6 O -1.065915 7.0659 1.87317 5.19274 7 O -0.784745 6.7847 1.85471 4.93004 8 O -0.605261 6.6053 1.86034 4.74492 9 O -0.605300 6.6053 1.86019 4.74511 10 O -0.605367 6.6054 1.86024 4.74513 11 C 0.730892 3.2691 1.10157 2.16754 12 C -0.045861 4.0459 1.12761 2.91825 13 H 0.244169 0.7558 0.75583 14 H 0.168424 0.8316 0.83158 15 C -0.139753 4.1398 1.14404 2.99572 16 H 0.156270 0.8437 0.84373 17 H 0.169364 0.8306 0.83064 18 C 0.774388 3.2256 1.04004 2.18557 19 C 0.730697 3.2693 1.10147 2.16784 20 C -0.045951 4.0460 1.12758 2.91838 21 H 0.244015 0.7560 0.75598 22 H 0.168454 0.8315 0.83155 23 C -0.139698 4.1397 1.14410 2.99560 24 H 0.156281 0.8437 0.84372 25 H 0.169477 0.8305 0.83052 26 C 0.774399 3.2256 1.04007 2.18553 27 C 0.730398 3.2696 1.10170 2.16790 28 C -0.046319 4.0463 1.12773 2.91859 29 H 0.244665 0.7553 0.75534 30 H 0.168590 0.8314 0.83141 31 C -0.139493 4.1395 1.14406 2.99543 32 H 0.156298 0.8437 0.84370 33 H 0.169406 0.8306 0.83059 34 C 0.774464 3.2255 1.04004 2.18549 35 O -0.423125 6.4231 1.80492 4.61820 36 H 0.368003 0.6320 0.63200 37 O -0.547142 6.5471 1.85063 4.69652 38 O -0.423321 6.4233 1.80496 4.61836 39 H 0.368043 0.6320 0.63196 40 O -0.546759 6.5468 1.85059 4.69616 41 O -0.547085 6.5471 1.85057 4.69652 42 H 0.368094 0.6319 0.63191 43 O -0.423451 6.4235 1.80490 4.61856 DIPOLE X Y Z TOTAL POINT-CHG. -4.389 4.880 1.499 6.732 HYBRID -1.496 1.665 0.510 2.296 SUM -5.885 6.545 2.009 9.028 CARTESIAN COORDINATES NO. ATOM X Y Z 1 Gd -0.3412 0.2908 0.0022 2 O 1.8071 1.1725 -0.3975 3 O -0.2243 2.6720 -0.5089 4 O -0.9990 -0.8961 -1.9243 5 O -2.6778 0.5157 -0.6555 6 O -0.1509 -1.2746 1.7535 7 O -1.1327 1.0214 2.1893 8 O -1.9367 -1.6441 0.2213 9 O 0.2593 1.0875 -2.3093 10 O 1.2752 0.7313 1.8814 11 C 0.4235 3.1924 -1.4351 12 C 0.9964 2.3355 -2.5354 13 H 2.0818 2.1105 -2.3328 14 H 0.8254 2.7246 -3.5510 15 C 0.1781 0.2964 -3.5500 16 H -0.1812 0.9368 -4.3685 17 H 1.1843 -0.1001 -3.7637 18 C -0.8253 -0.8188 -3.2075 19 C -3.4420 -0.4120 -0.9775 20 C -3.0517 -1.8435 -0.7111 21 H -2.6177 -2.3117 -1.6396 22 H -3.8476 -2.4551 -0.2585 23 C -1.7409 -2.8388 1.0618 24 H -2.7015 -3.1288 1.5118 25 H -1.3400 -3.6408 0.4203 26 C -0.7238 -2.3790 2.1210 27 C -0.5324 0.8822 3.2704 28 C 0.9220 0.4852 3.2838 29 H 1.0249 -0.6244 3.4521 30 H 1.5494 1.0786 3.9668 31 C 2.7184 0.9975 1.7454 32 H 3.0130 1.7798 2.4600 33 H 3.2553 0.0541 1.9388 34 C 2.8704 1.4627 0.2867 35 O -1.1364 1.0816 4.4373 36 H 0.2599 5.0012 -0.6930 37 O 3.8485 2.0427 -0.1236 38 O -4.6179 -0.1827 -1.5530 39 H -4.7801 0.7992 -1.7464 40 O -0.5322 -2.9755 3.1547 41 O -1.3786 -1.4910 -4.0460 42 H -2.1238 1.2908 4.3424 43 O 0.6278 4.5043 -1.4963 ATOMIC ORBITAL ELECTRON POPULATIONS 1.87311 1.59204 1.82085 1.77973 1.85467 1.58158 1.81098 1.53729 1.87312 1.85971 1.87985 1.45290 1.85461 1.66368 1.59754 1.66858 1.87317 1.76949 1.54206 1.88120 1.85471 1.75498 1.67089 1.50416 1.86034 1.61223 1.53747 1.59521 1.86019 1.81050 1.43479 1.49983 1.86024 1.41327 1.94693 1.38493 1.10157 0.64011 0.75383 0.77360 1.12761 1.07878 0.79397 1.04551 0.75583 0.83158 1.14404 1.14957 1.00226 0.84388 0.84373 0.83064 1.04004 0.71576 0.73196 0.73784 1.10147 0.70004 0.85363 0.61416 1.12758 0.91656 0.98194 1.01987 0.75598 0.83155 1.14410 1.13399 0.87133 0.99028 0.84372 0.83052 1.04007 0.70811 0.71319 0.76424 1.10170 0.84531 0.59577 0.72683 1.12773 0.93863 1.17513 0.80482 0.75534 0.83141 1.14406 0.72557 1.14133 1.12853 0.84370 0.83059 1.04004 0.73156 0.67587 0.77806 1.80492 1.40529 1.77095 1.44196 0.63200 1.85063 1.43442 1.49615 1.76594 1.80496 1.45037 1.46132 1.70667 0.63196 1.85059 1.68507 1.62411 1.38698 1.85057 1.56898 1.55175 1.57579 0.63191 1.80490 1.73275 1.32414 1.56167 TOTAL CPU TIME: 0.35 SECONDS == MOPAC DONE ==