Supplementary Material (ESI) for PCCP This journal is © the Owner Societies 2011 # Supporting information for Benjamin G. Janesko, "Modeling interactions # between cellulose and ionic liquids using DFT-D" # Energies in Hartree, Cartesian coordinates in Angstrom, dissociation # energies in kcal/mol. Prefixes "cglu" and "con3" respectively denote the Glu # and LigOH model complexes. ###################################################### # High-level benchmark calculations from Appendix ------------------------------ File cl Charge -1 Multiplicity 1 MP2/6-311++G(2d,2p) energy: -459.73158764 HF/aug-cc-pVQZ energy: -459.57635308 MP2/aug-cc-pVTZ Ecorr: -0.20731042 MP2/aug-cc-pVQZ Ecorr: -0.22602153 MP2/CBS Ecorr: -0.23967558 CCSD(T)/aug-cc-pVDZ DEcorr: -0.01296011 CCSD(T)/CBS E: -459.82898877 MP2/6-311++G(2d,2p) geometry: 17 0.000000 0.000000 0.000000 ------------------------------ File mmim Charge 1 Multiplicity 1 MP2/6-311++G(2d,2p) energy: -304.47496089 HF/aug-cc-pVQZ energy: -303.39597596 MP2/aug-cc-pVTZ Ecorr: -1.23750101 MP2/aug-cc-pVQZ Ecorr: -1.30494366 MP2/CBS Ecorr: -1.35415857 CCSD(T)/aug-cc-pVDZ DEcorr: -0.09263946 CCSD(T)/CBS E: -304.84277399 MP2/6-311++G(2d,2p) geometry: 1 2.475935 1.634039 -0.000023 1 2.974952 0.185331 -0.890019 1 2.974937 0.185369 0.890044 6 2.476913 0.551050 0.000001 1 -2.974938 0.185367 -0.890043 1 -2.475936 1.634039 0.000020 1 -2.974951 0.185333 0.890019 6 -2.476913 0.551050 -0.000001 7 1.086791 0.080332 -0.000001 1 -1.386996 -2.045911 -0.000010 1 1.386996 -2.045911 0.000011 1 0.000000 1.939315 0.000001 7 -1.086791 0.080332 0.000001 6 -0.685902 -1.232005 -0.000006 6 0.685902 -1.232005 0.000006 6 0.000000 0.864974 0.000001 ------------------------------ File meoh Charge 0 Multiplicity 1 MP2/6-311++G(2d,2p) energy: -115.47634912 HF/aug-cc-pVQZ energy: -115.09962265 MP2/aug-cc-pVTZ Ecorr: -0.43685626 MP2/aug-cc-pVQZ Ecorr: -0.46345766 MP2/CBS Ecorr: -0.48286950 CCSD(T)/aug-cc-pVDZ DEcorr: -0.03255087 CCSD(T)/CBS E: -115.61504302 MP2/6-311++G(2d,2p) geometry: 6 0.669181 -0.019907 0.000000 1 1.078061 0.982930 -0.000022 1 1.025068 -0.540388 -0.887431 1 1.025071 -0.540350 0.887453 8 -0.750851 0.121555 0.000000 1 -1.136481 -0.755190 0.000000 ------------------------------ File h2o Charge 0 Multiplicity 1 MP2/6-311++G(2d,2p) energy: -76.29629472 HF/aug-cc-pVQZ energy: -76.06591889 MP2/aug-cc-pVTZ Ecorr: -0.26843644 MP2/aug-cc-pVQZ Ecorr: -0.28599836 MP2/CBS Ecorr: -0.29881382 CCSD(T)/aug-cc-pVDZ DEcorr: -0.01260465 CCSD(T)/CBS E: -76.37733736 MP2/6-311++G(2d,2p) geometry: 1 0.000000 -0.756366 -0.470485 1 0.000000 0.756366 -0.470485 8 0.000000 0.000000 0.117621 ------------------------------ File mmim-cl-1 Charge 0 Multiplicity 1 MP2/6-311++G(2d,2p) energy: -764.35910434 HF/aug-cc-pVQZ energy: -763.10930040 MP2/aug-cc-pVTZ Ecorr: -1.46131913 MP2/aug-cc-pVQZ Ecorr: -1.54709702 MP2/CBS Ecorr: -1.60969170 CCSD(T)/aug-cc-pVDZ DEcorr: -0.10685638 CCSD(T)/CBS E: -764.82584848 Dissociation energy 96.7 MP2/6-311++G(2d,2p) geometry: 17 -0.000006 2.117143 -0.427905 1 2.618124 -0.108634 1.542553 1 2.451922 0.785784 0.010889 1 3.145502 -0.870306 0.034126 6 2.424427 -0.194959 0.479371 1 -2.451935 0.785766 0.010883 1 -2.618118 -0.108641 1.542555 1 -3.145496 -0.870332 0.034138 6 -2.424426 -0.194974 0.479372 7 1.086383 -0.735184 0.274011 1 -1.385805 -2.006314 -1.431038 1 1.385817 -2.006319 -1.431030 1 0.000000 0.449424 1.696601 7 -1.086377 -0.735186 0.274010 6 -0.684302 -1.514000 -0.785524 6 0.684310 -1.513998 -0.785526 6 0.000002 -0.206946 0.850401 ------------------------------ File mmim-cl-2 Charge 0 Multiplicity 1 MP2/6-311++G(2d,2p) energy: -764.35832085 HF/aug-cc-pVQZ energy: -763.11147676 MP2/aug-cc-pVTZ Ecorr: -1.45793438 MP2/aug-cc-pVQZ Ecorr: -1.54371622 MP2/CBS Ecorr: -1.60631378 CCSD(T)/aug-cc-pVDZ DEcorr: -0.10681529 CCSD(T)/CBS E: -764.82460583 Dissociation energy 95.9 MP2/6-311++G(2d,2p) geometry: 17 -2.846974 -0.626514 0.000000 1 0.519292 -2.693916 -0.000003 1 2.046765 -2.549270 0.889149 1 2.046769 -2.549269 -0.889148 6 1.505677 -2.245296 -0.000001 1 -0.623336 2.743550 0.890371 1 -1.646560 1.577868 0.000002 1 -0.623337 2.743548 -0.890371 6 -0.707391 2.130519 0.000000 7 1.338796 -0.794517 0.000000 1 2.139622 2.364109 -0.000004 1 3.382058 -0.116744 0.000004 1 -0.890360 -0.606975 0.000000 7 0.373116 1.137208 0.000000 6 1.726078 1.373324 -0.000002 6 2.341270 0.147001 0.000002 6 0.145077 -0.182382 0.000000 ------------------------------ File mmim-cl-3 Charge 0 Multiplicity 1 MP2/6-311++G(2d,2p) energy: -764.34667687 HF/aug-cc-pVQZ energy: -763.09492986 MP2/aug-cc-pVTZ Ecorr: -1.46287908 MP2/aug-cc-pVQZ Ecorr: -1.54866723 MP2/CBS Ecorr: -1.61126940 CCSD(T)/aug-cc-pVDZ DEcorr: -0.10507022 CCSD(T)/CBS E: -764.81126948 Dissociation energy 87.5 MP2/6-311++G(2d,2p) geometry: 17 3.244034 -0.570728 -0.000020 1 -3.991650 0.510999 -0.000045 1 -3.779382 -1.005063 0.888028 1 -3.779352 -1.005082 -0.888078 6 -3.494829 -0.451906 -0.000026 1 0.810304 2.397073 0.892112 1 0.810261 2.397119 -0.892043 1 1.883522 1.268835 -0.000018 6 0.921848 1.791118 0.000016 7 -2.052231 -0.238758 -0.000004 1 1.185384 -0.937450 0.000051 1 -1.347717 -2.263301 0.000040 1 -1.933444 1.913132 -0.000040 7 -0.118334 0.748528 0.000013 6 0.135978 -0.601584 0.000040 6 -1.091268 -1.220729 0.000029 6 -1.440484 0.959389 -0.000013 ------------------------------ File mmim-meoh-1 Molecule 13a Charge 1 Multiplicity 1 MP2/6-311++G(2d,2p) energy: -419.97099503 HF/aug-cc-pVQZ energy: -418.51012083 MP2/aug-cc-pVTZ Ecorr: -1.67929734 MP2/aug-cc-pVQZ Ecorr: -1.77288748 MP2/CBS Ecorr: -1.84118298 CCSD(T)/aug-cc-pVDZ DEcorr: -0.12498109 CCSD(T)/CBS E: -420.47628490 Dissociation energy 11.6 MP2/6-311++G(2d,2p) geometry: 1 0.592938 -2.744945 -0.222088 1 1.989933 -2.686401 0.866703 1 2.225799 -2.594050 -0.894023 6 1.578670 -2.323616 -0.067938 1 -0.401825 2.756687 0.818277 1 -1.365574 1.754427 -0.291174 1 -0.133727 2.861790 -0.936175 6 -0.395956 2.205315 -0.114736 7 1.456450 -0.864235 -0.007599 1 2.403970 2.242361 0.286090 1 3.505535 -0.303288 0.312553 1 -0.679358 -0.579228 -0.299317 7 0.595232 1.126565 -0.028518 6 1.944175 1.278447 0.171495 6 2.489130 0.019601 0.184565 6 0.310572 -0.179125 -0.135705 8 -2.697868 -0.355110 -0.522044 1 -3.168271 -0.504892 -1.345733 6 -3.627903 -0.562233 0.560683 1 -4.451230 0.143388 0.507386 1 -4.012122 -1.577618 0.558378 1 -3.077033 -0.393996 1.478108 ------------------------------ File mmim-meoh-2 Molecule 13b Charge 1 Multiplicity 1 MP2/6-311++G(2d,2p) energy: -419.96871596 HF/aug-cc-pVQZ energy: -418.50610205 MP2/aug-cc-pVTZ Ecorr: -1.68096092 MP2/aug-cc-pVQZ Ecorr: -1.77456636 MP2/CBS Ecorr: -1.84287304 CCSD(T)/aug-cc-pVDZ DEcorr: -0.12447245 CCSD(T)/CBS E: -420.47344754 Dissociation energy 9.8 MP2/6-311++G(2d,2p) geometry: 1 -0.655964 2.355506 0.941622 1 -1.625916 1.464404 -0.252599 1 -0.383099 2.612871 -0.797845 6 -0.652764 1.889914 -0.037035 1 3.788785 -1.250155 1.009933 1 4.163238 0.332983 0.308703 1 3.970404 -1.073505 -0.751119 6 3.628659 -0.597144 0.160178 7 0.321063 0.788426 -0.048247 1 1.408869 -2.279237 -0.232217 1 -1.003333 -0.860650 -0.351045 1 2.179857 1.840601 0.246384 7 2.197211 -0.303305 0.042226 6 1.202689 -1.228372 -0.150418 6 0.015652 -0.540016 -0.207766 6 1.646899 0.918895 0.102542 8 -3.075117 -0.360895 -0.513238 1 -3.570453 -0.476596 -1.327695 6 -3.968656 -0.627155 0.585823 1 -4.796203 0.075770 0.596769 1 -4.349388 -1.643198 0.544714 1 -3.388648 -0.504213 1.492510 ------------------------------ File mmim-meoh-4 Molecule 13c Charge 1 Multiplicity 1 MP2/6-311++G(2d,2p) energy: -419.96698858 HF/aug-cc-pVQZ energy: -418.50554417 MP2/aug-cc-pVTZ Ecorr: -1.67965729 MP2/aug-cc-pVQZ Ecorr: -1.77341296 MP2/CBS Ecorr: -1.84182925 CCSD(T)/aug-cc-pVDZ DEcorr: -0.12465435 CCSD(T)/CBS E: -420.47202777 Dissociation energy 8.9 MP2/6-311++G(2d,2p) geometry: 1 -2.784104 -2.475526 0.247083 1 -1.213630 -2.975624 0.897095 1 -1.492746 -2.972270 -0.859687 6 -1.714399 -2.474820 0.077058 1 -1.213673 2.975587 0.897197 1 -2.784080 2.475558 0.246967 1 -1.492576 2.972326 -0.859618 6 -1.714354 2.474835 0.077075 7 -1.249404 -1.086370 0.005607 1 0.864295 1.369754 -0.333038 1 0.864269 -1.369785 -0.333040 1 -3.087204 0.000019 0.297201 7 -1.249386 1.086377 0.005605 6 0.047475 0.685934 -0.200067 6 0.047463 -0.685948 -0.200066 6 -2.026294 0.000010 0.128756 8 2.931175 0.000024 -0.545256 1 3.466463 0.000070 -1.341971 6 3.827112 -0.000041 0.580656 1 4.453023 -0.887866 0.587871 1 4.453113 0.887721 0.587902 1 3.206952 -0.000023 1.469132 ------------------------------ File mmimcl-h2o-4 Molecule 14a Charge 0 Multiplicity 1 MP2/6-311++G(2d,2p) energy: -840.67968148 HF/aug-cc-pVQZ energy: -839.19299144 MP2/aug-cc-pVTZ Ecorr: -1.73589008 MP2/aug-cc-pVQZ Ecorr: -1.83888195 MP2/CBS Ecorr: -1.91403818 CCSD(T)/aug-cc-pVDZ DEcorr: -0.11837426 CCSD(T)/CBS E: -841.22540389 Dissociation energy 13.9 MP2/6-311++G(2d,2p) geometry: 1 -2.318755 2.470403 1.371540 8 -1.636500 1.955120 0.938870 1 -2.110762 1.156174 0.612387 17 -2.692658 -0.639798 -0.289045 1 1.724197 2.908229 -0.030510 1 0.034393 2.505639 -0.382104 1 1.267854 2.438651 -1.682460 6 1.067958 2.285626 -0.627718 1 -0.823844 -2.263897 0.092476 1 0.420041 -2.890569 1.207095 1 0.579215 -3.174275 -0.543145 6 0.234651 -2.484372 0.219135 7 1.318294 0.885752 -0.279096 1 2.957431 -1.774181 0.654419 1 3.415894 0.923464 0.180641 1 -0.692472 0.006924 -0.498490 7 0.961346 -1.217134 0.086682 6 2.293033 -0.994783 0.332957 6 2.519419 0.338613 0.099880 6 0.379263 -0.069650 -0.285908 ------------------------------ File mmimcl-h2o-2 Molecule 14b Charge 0 Multiplicity 1 MP2/6-311++G(2d,2p) energy: -840.68013637 HF/aug-cc-pVQZ energy: -839.18958224 MP2/aug-cc-pVTZ Ecorr: -1.73934067 MP2/aug-cc-pVQZ Ecorr: -1.84235767 MP2/CBS Ecorr: -1.91753225 CCSD(T)/aug-cc-pVDZ DEcorr: -0.11775984 CCSD(T)/CBS E: -841.22487432 Dissociation energy 13.6 MP2/6-311++G(2d,2p) geometry: 6 -0.688882 -0.382433 -0.959560 6 0.084463 -1.623573 0.686937 6 -1.132442 -1.121140 1.064453 7 -1.607460 -0.379479 0.011255 1 -0.743609 0.173714 -1.873611 1 0.798380 -2.217580 1.222496 1 -1.679069 -1.223651 1.981917 7 0.323958 -1.167907 -0.584710 6 -2.707406 0.576264 0.071805 1 -3.444138 0.215095 0.779837 1 -2.288627 1.531490 0.377475 1 -3.159852 0.660748 -0.909603 6 1.566573 -1.337806 -1.332164 1 1.716326 -2.389117 -1.553160 1 1.488091 -0.772225 -2.252716 1 2.371916 -0.940906 -0.723651 17 0.380520 2.066181 0.016667 1 1.785649 0.813669 0.940693 8 2.416079 0.134257 1.275908 1 3.100947 0.649647 1.704927 ------------------------------ File mmimcl-h2o-6 Molecule 13c Charge 0 Multiplicity 1 MP2/6-311++G(2d,2p) energy: -840.67990881 HF/aug-cc-pVQZ energy: -839.18879614 MP2/aug-cc-pVTZ Ecorr: -1.73993494 MP2/aug-cc-pVQZ Ecorr: -1.84292817 MP2/CBS Ecorr: -1.91808539 CCSD(T)/aug-cc-pVDZ DEcorr: -0.11781510 CCSD(T)/CBS E: -841.22469663 Dissociation energy 13.5 MP2/6-311++G(2d,2p) geometry: 6 -0.726367 -0.485844 0.939131 6 -1.015770 -1.057608 -1.165830 6 0.221292 -1.495876 -0.772264 7 0.364196 -1.151635 0.546962 1 -0.869482 -0.027473 1.897090 1 -1.512171 -1.118160 -2.114918 1 1.007946 -1.972019 -1.322718 7 -1.596814 -0.461054 -0.074375 6 1.591239 -1.223683 1.335751 1 2.316300 -1.807046 0.784290 1 1.962538 -0.212324 1.462335 1 1.379795 -1.691106 2.291289 6 -2.766909 0.408189 -0.102101 1 -3.441679 0.061965 -0.876202 1 -3.266396 0.364691 0.858947 1 -2.417245 1.417920 -0.299633 17 0.304966 2.051142 0.249846 1 1.779985 0.956387 -0.794870 8 2.442461 0.333517 -1.170757 1 3.143718 0.907361 -1.483170 ------------------------------ File mmimcl-h2o-5 Molecule 13d Charge 0 Multiplicity 1 MP2/6-311++G(2d,2p) energy: -840.66310256 HF/aug-cc-pVQZ energy: -839.18274858 MP2/aug-cc-pVTZ Ecorr: -1.72914469 MP2/aug-cc-pVQZ Ecorr: -1.83224156 MP2/CBS Ecorr: -1.90747441 CCSD(T)/aug-cc-pVDZ DEcorr: -0.11898611 CCSD(T)/CBS E: -841.20920911 Dissociation energy 3.8 MP2/6-311++G(2d,2p) geometry: 6 -0.501413 -0.034974 0.123813 6 1.556089 0.784148 -0.074193 6 0.669575 1.830272 -0.130839 7 -0.589679 1.295223 -0.006233 1 -1.402413 -0.680618 0.239617 1 2.628557 0.747094 -0.130341 1 0.837362 2.884342 -0.247170 7 0.800349 -0.354930 0.083586 6 -1.869155 2.012449 -0.007578 1 -1.881207 2.715659 0.817836 1 -1.979914 2.536253 -0.950614 1 -2.653403 1.265153 0.112006 6 1.304346 -1.721270 0.194127 1 1.955167 -1.798839 1.056904 1 0.452197 -2.380874 0.308311 1 1.857548 -1.977113 -0.701682 17 -3.330198 -1.121839 0.391917 1 5.153903 -0.508328 0.617999 8 4.528468 -0.508614 -0.109696 1 5.069618 -0.660293 -0.887423 ------------------------------ File mmimcl-h2o-1 Molecule 13e Charge 0 Multiplicity 1 MP2/6-311++G(2d,2p) energy: -840.66261892 HF/aug-cc-pVQZ energy: -839.18264148 MP2/aug-cc-pVTZ Ecorr: -1.72875418 MP2/aug-cc-pVQZ Ecorr: -1.83184160 MP2/CBS Ecorr: -1.90706755 CCSD(T)/aug-cc-pVDZ DEcorr: -0.11904660 CCSD(T)/CBS E: -841.20875564 Dissociation energy 3.5 MP2/6-311++G(2d,2p) geometry: 1 -4.731290 -1.341027 -0.758006 1 -4.731316 -1.340806 0.758223 8 -4.217039 -1.056147 0.000076 17 2.838458 -1.749411 0.000036 1 2.472486 2.166100 0.000030 1 1.452512 3.312178 0.888951 1 1.452529 3.312231 -0.888843 6 1.526850 2.695422 0.000036 1 -1.241838 -1.967784 0.886781 1 0.307356 -2.106283 -0.000020 1 -1.241703 -1.967759 -0.887042 6 -0.692315 -1.674993 -0.000084 7 0.456559 1.703306 -0.000004 1 -2.564844 0.462720 -0.000063 1 -1.298250 2.948486 -0.000009 1 1.625133 -0.198165 -0.000009 7 -0.529968 -0.216804 -0.000050 6 -1.524308 0.732284 -0.000049 6 -0.896608 1.952697 -0.000019 6 0.668982 0.378551 -0.000023 ------------------------------ File mmimcl-h2o-3 Molecule 13f Charge 0 Multiplicity 1 MP2/6-311++G(2d,2p) energy: -840.65398826 HF/aug-cc-pVQZ energy: -839.16930122 MP2/aug-cc-pVTZ Ecorr: -1.73352584 MP2/aug-cc-pVQZ Ecorr: -1.83658950 MP2/CBS Ecorr: -1.91179811 CCSD(T)/aug-cc-pVDZ DEcorr: -0.11752156 CCSD(T)/CBS E: -841.19862089 Dissociation energy -2.9 MP2/6-311++G(2d,2p) geometry: 1 4.388491 -2.030745 -0.787523 1 4.410049 -2.032390 0.729125 8 3.998191 -1.601182 -0.023027 17 -3.868854 -0.132369 -0.025050 1 3.386894 0.852002 -0.016615 1 2.781052 2.262101 0.874557 1 2.763158 2.259293 -0.899733 6 2.652175 1.648558 -0.010410 1 -0.707010 -2.260250 0.942723 1 -0.659161 -2.300853 -0.839136 1 -2.030191 -1.502169 0.000060 6 -0.960591 -1.729656 0.031766 7 1.321723 1.049866 0.003849 1 -1.977903 0.818351 0.023847 1 0.079014 2.797476 0.009159 1 1.827233 -1.038152 0.003798 7 -0.255959 -0.437902 0.020643 6 -0.879262 0.786717 0.023534 6 0.125133 1.724891 0.012556 6 1.073049 -0.271958 0.008947 ###################################################### # B97-D/6-311++G(2d,2p) benchmark calculations from Appendix ------------------------------ File cl Charge -1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -460.311035740 B97-D/6-311++G(2d,2p) geometry: 17 0.000000 0.000000 0.000000 ------------------------------ File mmim Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -305.100024622 B97-D/6-311++G(2d,2p) geometry: 6 0.000000 0.866372 0.000000 6 0.683294 -1.237900 -0.000002 6 -0.683294 -1.237900 0.000002 7 -1.089457 0.084569 0.000000 1 0.000000 1.945504 0.000000 1 1.391039 -2.052484 -0.000003 1 -1.391039 -2.052484 0.000004 7 1.089456 0.084569 0.000000 6 -2.487131 0.553495 -0.000003 1 -2.988898 0.181034 0.896247 1 -2.491482 1.644643 0.000009 1 -2.988889 0.181054 -0.896267 6 2.487131 0.553495 0.000004 1 2.988888 0.181056 0.896269 1 2.988899 0.181032 -0.896245 1 2.491482 1.644643 -0.000011 ------------------------------ File meoh Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -115.697628793 B97-D/6-311++G(2d,2p) geometry: 1 -0.313882 1.497055 0.925074 8 0.607243 1.301694 0.721593 1 0.204912 -0.744199 0.409990 1 0.099908 0.286033 -1.054838 1 1.685547 -0.073476 -0.322889 6 0.633148 0.130079 -0.104281 ------------------------------ File h2o Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -76.420645751 B97-D/6-311++G(2d,2p) geometry: 8 0.000000 0.000000 0.119188 1 0.000000 0.762179 -0.471662 1 0.000000 -0.762179 -0.471662 ------------------------------ File mmim-cl-1 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -765.563013821 Dissociation energy 95.4 B97-D/6-311++G(2d,2p) geometry: 6 0.000001 -0.152901 0.816228 6 0.680463 -1.556394 -0.765122 6 -0.680455 -1.556398 -0.765121 7 -1.093406 -0.730972 0.273746 1 -0.000001 0.464746 1.696679 1 1.388784 -2.073056 -1.392489 1 -1.388773 -2.073064 -1.392488 7 1.093410 -0.730965 0.273746 6 -2.439649 -0.190720 0.456704 1 -3.152809 -0.854727 -0.036574 1 -2.670586 -0.136394 1.524224 1 -2.460310 0.814133 0.017851 6 2.439650 -0.190706 0.456702 1 3.152814 -0.854709 -0.036576 1 2.460306 0.814147 0.017849 1 2.670588 -0.136378 1.524222 17 -0.000006 2.216681 -0.301693 ------------------------------ File mmim-cl-2 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -765.560820192 Dissociation energy 94.0 B97-D/6-311++G(2d,2p) geometry: 6 0.139100 -0.171251 0.000002 6 2.346648 0.153325 0.000002 6 1.740938 1.377725 0.000002 7 0.374221 1.149438 0.000000 1 -0.914813 -0.602768 0.000002 1 3.390268 -0.120650 0.000002 1 2.158779 2.372444 0.000002 7 1.330573 -0.792657 0.000000 6 -0.698427 2.158575 -0.000002 1 -0.607495 2.778255 -0.896643 1 -1.653698 1.619165 -0.000002 1 -0.607496 2.778257 0.896637 6 1.494140 -2.250206 -0.000002 1 2.041292 -2.558360 -0.895659 1 2.041292 -2.558362 0.895655 1 0.500064 -2.701586 -0.000002 17 -2.848822 -0.779100 0.000003 ------------------------------ File mmim-cl-3 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -765.548269862 Dissociation energy 86.1 B97-D/6-311++G(2d,2p) geometry: 6 -1.442408 0.958879 -0.000026 6 -1.086557 -1.226690 0.000038 6 0.135530 -0.608491 0.000047 7 -0.119550 0.752769 0.000017 1 -1.938397 1.916788 -0.000062 1 -1.349365 -2.272919 0.000055 1 1.199113 -0.938645 0.000056 7 -2.058317 -0.235887 -0.000003 6 0.924166 1.801439 0.000024 1 1.896556 1.276163 -0.000028 1 0.810812 2.413843 -0.898797 1 0.810879 2.413771 0.898904 6 -3.506772 -0.451824 -0.000029 1 -3.792884 -1.012569 -0.894349 1 -3.792923 -1.012531 0.894304 1 -4.011550 0.516407 -0.000060 17 3.284309 -0.598911 -0.000048 ------------------------------ File mmim-meoh-1 Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -420.815765007 Dissociation energy 11.4 B97-D/6-311++G(2d,2p) geometry: 1 -3.096412 -0.373574 1.490941 1 -4.037769 -1.579162 0.569965 1 -4.497525 0.155306 0.520545 6 -3.659065 -0.549809 0.570029 1 -3.216952 -0.485785 -1.348900 8 -2.736015 -0.333998 -0.526782 6 0.324147 -0.189120 -0.144842 6 2.505039 0.026928 0.192092 6 1.954647 1.277308 0.178749 7 0.596402 1.119207 -0.032465 1 -0.666197 -0.598325 -0.315295 1 3.525765 -0.296122 0.326139 1 2.405675 2.250098 0.298992 7 1.471749 -0.871686 -0.011220 6 -0.399716 2.202222 -0.121459 1 -0.128568 2.868387 -0.944246 1 -1.376447 1.751053 -0.306140 1 -0.409044 2.756351 0.820528 6 1.608035 -2.336293 -0.072797 1 2.276084 -2.601400 -0.895974 1 2.015698 -2.700023 0.873616 1 0.622006 -2.771718 -0.242288 ------------------------------ File mmim-meoh-2 Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -420.813430137 Dissociation energy 9.9 B97-D/6-311++G(2d,2p) geometry: 1 -3.547335 -0.328120 1.474280 1 -4.459869 -1.581605 0.591353 1 -4.910125 0.148019 0.424799 6 -4.076281 -0.554838 0.544384 1 -3.563897 -0.608226 -1.354569 8 -3.112928 -0.406209 -0.526404 6 1.668945 0.914895 0.077203 6 0.054660 -0.588848 -0.125911 6 1.251131 -1.251158 -0.098276 7 2.244100 -0.295877 0.028773 1 2.191514 1.854056 0.173739 1 -0.966672 -0.932391 -0.226062 1 1.479742 -2.303579 -0.162820 7 0.339986 0.760217 -0.016044 6 3.690775 -0.564110 0.088227 1 4.003401 -1.055295 -0.836498 1 4.220410 0.383348 0.200380 1 3.900563 -1.208155 0.945623 6 -0.657851 1.847476 0.032122 1 -0.314491 2.675288 -0.591978 1 -1.600909 1.449541 -0.346373 1 -0.781084 2.180500 1.066231 ------------------------------ File mmim-meoh-4 Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -420.811508136 Dissociation energy 8.7 B97-D/6-311++G(2d,2p) geometry: 1 3.303010 0.000000 1.487565 1 4.547349 0.896871 0.576187 1 4.547375 -0.896875 0.576227 6 3.914437 -0.000011 0.580599 1 3.524241 -0.000051 -1.343310 8 2.996534 -0.000049 -0.536321 6 -2.059339 0.000012 0.121553 6 0.023713 -0.682951 -0.190336 6 0.023731 0.682929 -0.190321 7 -1.284712 1.089111 0.005668 1 -3.126476 0.000024 0.281116 1 0.844665 -1.371215 -0.314752 1 0.844700 1.371174 -0.314723 7 -1.284741 -1.089104 0.005642 6 -1.748702 2.484956 0.073452 1 -1.515902 2.985956 -0.869266 1 -2.827432 2.490828 0.238392 1 -1.245319 2.989939 0.901378 6 -1.748766 -2.484938 0.073397 1 -1.515955 -2.985932 -0.869321 1 -1.245417 -2.989944 0.901330 1 -2.827501 -2.490787 0.238309 ------------------------------ File mmimcl-h2o-4 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -842.003882349 Dissociation energy 12.7 B97-D/6-311++G(2d,2p) geometry: 6 0.384681 -0.086989 -0.291328 6 2.531805 0.328408 0.100640 6 2.313790 -1.001157 0.328214 7 0.972393 -1.234448 0.078797 1 -0.702230 -0.014093 -0.496166 1 3.426482 0.925067 0.184145 1 2.982200 -1.784378 0.649371 7 1.318150 0.876757 -0.280572 6 0.257706 -2.514510 0.215114 1 0.606482 -3.207046 -0.556507 1 0.458871 -2.925240 1.208179 1 -0.812828 -2.309502 0.096012 6 1.063805 2.284143 -0.622296 1 1.224491 2.437681 -1.693734 1 0.033782 2.516526 -0.337384 1 1.755256 2.905942 -0.048982 17 -2.732549 -0.585027 -0.336825 1 -2.112159 1.185287 0.670616 8 -1.669693 1.990054 1.048966 1 -2.402437 2.578459 1.261346 ------------------------------ File mmimcl-h2o-2 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -842.003480982 Dissociation energy 12.4 B97-D/6-311++G(2d,2p) geometry: 1 3.054446 0.780380 1.687929 8 2.331211 0.238719 1.353380 1 1.734017 0.894427 0.910387 17 0.447902 2.185818 -0.236214 1 2.368889 -0.875527 -0.714745 1 1.501589 -0.853402 -2.280593 1 1.801824 -2.416611 -1.462797 6 1.589392 -1.353932 -1.314842 1 -3.217054 0.662520 -0.813280 1 -2.202445 1.580412 0.349461 1 -3.346601 0.305797 0.930979 6 -2.669153 0.612157 0.131309 7 0.318333 -1.210813 -0.600148 1 -1.756992 -1.393674 1.921963 1 0.695340 -2.439513 1.131234 1 -0.672288 0.264755 -1.814418 7 -1.597535 -0.380114 0.023822 6 -1.175972 -1.240916 1.026975 6 0.020222 -1.762072 0.635855 6 -0.643708 -0.333164 -0.921061 ------------------------------ File mmimcl-h2o-6-finish Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -842.003483158 Dissociation energy 12.4 B97-D/6-311++G(2d,2p) geometry: 1 3.018634 1.261921 -1.383701 8 2.334361 0.625227 -1.149665 1 1.664009 1.170842 -0.664008 17 0.223737 2.203527 0.558550 1 -2.335470 1.448030 -0.218634 1 -3.310487 0.309648 0.770280 1 -3.332448 0.162182 -1.008552 6 -2.720530 0.423847 -0.142920 1 1.470407 -0.950636 2.284350 1 2.397332 -0.730412 0.769239 1 1.933169 -2.385269 1.319630 6 1.637972 -1.332968 1.276055 7 -1.568167 -0.478772 -0.098144 1 0.942010 -2.190526 -1.320193 1 -1.561428 -1.269293 -2.105745 1 -0.777429 0.018855 1.845649 7 0.388589 -1.212607 0.520152 6 0.189829 -1.636462 -0.784155 6 -1.032092 -1.175581 -1.171433 6 -0.660394 -0.464212 0.892048 ------------------------------ File mmimcl-h2o-5 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -841.988578390 Dissociation energy 3.1 B97-D/6-311++G(2d,2p) geometry: 1 5.181495 -0.652196 -0.909004 8 4.638937 -0.537163 -0.119515 1 5.271951 -0.507768 0.608029 17 -3.325482 -1.257902 0.391956 1 1.833421 -1.990275 -0.697172 1 0.410126 -2.393884 0.313695 1 1.924232 -1.811801 1.074650 6 1.270285 -1.730832 0.202747 1 -2.687965 1.308274 0.103792 1 -1.984542 2.579211 -0.960439 1 -1.891639 2.755281 0.821361 6 -1.883368 2.045492 -0.010966 7 0.770875 -0.356159 0.089656 1 0.840200 2.895225 -0.248020 1 2.617943 0.743229 -0.125796 1 -1.448888 -0.676468 0.242732 7 -0.609093 1.308869 -0.004917 6 0.666700 1.836940 -0.129679 6 1.540703 0.788317 -0.070402 6 -0.530094 -0.023487 0.127638 ------------------------------ File mmimcl-h2o-1 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -841.988189213 Dissociation energy 2.8 B97-D/6-311++G(2d,2p) geometry: 6 0.687598 0.373770 -0.000074 6 -0.887096 1.953324 -0.000058 6 -1.513103 0.738753 -0.000134 7 -0.513637 -0.222090 -0.000140 1 1.661920 -0.208972 -0.000008 1 -1.286480 2.955690 -0.000023 1 -2.558850 0.470277 -0.000169 7 0.478953 1.700936 -0.000019 6 -0.686252 -1.684354 -0.000212 1 -1.243465 -1.978076 -0.893380 1 0.314966 -2.130992 -0.000035 1 -1.243819 -1.978116 0.892719 6 1.553093 2.698244 0.000075 1 1.476316 3.322112 -0.895362 1 1.476183 3.322080 0.895523 1 2.507357 2.167632 0.000139 17 2.991931 -1.644875 0.000256 8 -4.340886 -1.099438 0.000226 1 -4.871706 -1.355284 0.763994 1 -4.871638 -1.355827 -0.763407 ------------------------------ File mmimcl-h2o-3 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -841.978771572 Dissociation energy -3.1 B97-D/6-311++G(2d,2p) geometry: 6 1.053420 -0.277052 0.039217 6 0.110960 1.728979 0.051951 6 -0.894699 0.800099 0.074926 7 -0.275913 -0.439296 0.065930 1 1.802725 -1.054101 0.023752 1 0.076946 2.807077 0.041877 1 -2.003300 0.830602 0.045990 7 1.316076 1.040920 0.029632 6 -0.991471 -1.731863 0.088978 1 -2.055026 -1.508095 -0.109444 1 -0.567326 -2.382802 -0.680318 1 -0.878286 -2.185172 1.078073 6 2.653519 1.638447 -0.006241 1 2.749956 2.258609 -0.902298 1 2.799308 2.257296 0.884076 1 3.394651 0.837314 -0.027649 17 -3.913901 -0.096081 -0.277564 8 4.096088 -1.600249 -0.090809 1 4.541750 -2.047469 0.639044 1 4.451754 -2.015534 -0.886056 ################################################ # B97-D calcs from the body of the paper ------------------------------ File cl Charge -1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -460.311035740 Enthalpy correction 0.00236 Solvated B97-D energy -460.421949963 MP2/6-311++G(2d,2p) energy -459.731587644 SCS-MP2 energy -459.725912828 B97-D/6-311++G(2d,2p) geometry: 17 0.000000 0.000000 0.000000 ------------------------------ File mmim Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -305.100024622 Enthalpy correction 0.14489 Solvated B97-D energy -305.177202615 MP2/6-311++G(2d,2p) energy -304.474359942 SCS-MP2 energy -304.454317709 B97-D/6-311++G(2d,2p) geometry: 6 0.000000 0.866372 0.000000 6 0.683294 -1.237900 -0.000002 6 -0.683294 -1.237900 0.000002 7 -1.089457 0.084569 0.000000 1 0.000000 1.945504 0.000000 1 1.391039 -2.052484 -0.000003 1 -1.391039 -2.052484 0.000004 7 1.089456 0.084569 0.000000 6 -2.487131 0.553495 -0.000003 1 -2.988898 0.181034 0.896247 1 -2.491482 1.644643 0.000009 1 -2.988889 0.181054 -0.896267 6 2.487131 0.553495 0.000004 1 2.988888 0.181056 0.896269 1 2.988899 0.181032 -0.896245 1 2.491482 1.644643 -0.000011 ------------------------------ File pf6 Charge -1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -940.610473278 Enthalpy correction 0.02457 Solvated B97-D energy -940.695507752 B97-D/6-311++G(2d,2p) geometry: 9 0.918819 -0.441176 0.000000 9 -0.735294 -2.095290 0.000000 9 -0.735294 -0.441176 -1.654114 9 -2.389408 -0.441176 0.000000 9 -0.735294 -0.441176 1.654114 9 -0.735294 1.212937 0.000000 15 -0.735294 -0.441176 0.000000 ------------------------------ File meoh Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -115.697628793 Enthalpy correction 0.05410 Solvated B97-D energy -115.702732000 B97-D/6-311++G(2d,2p) geometry: 1 -0.313882 1.497055 0.925074 8 0.607243 1.301694 0.721593 1 0.204912 -0.744199 0.409990 1 0.099908 0.286033 -1.054838 1 1.685547 -0.073476 -0.322889 6 0.633148 0.130079 -0.104281 ------------------------------ File benz Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -232.136442954 Enthalpy correction 0.10305 Solvated B97-D energy -232.139016718 B97-D/6-311++G(2d,2p) geometry: 6 -2.582453 0.678999 -0.746950 6 -2.587077 -0.720916 -0.734483 6 -1.973442 -1.413618 0.316038 6 -1.355210 -0.706403 1.354101 6 -1.350588 0.693530 1.341634 6 -1.964197 1.386223 0.291112 1 -0.878766 -1.244230 2.169790 1 -1.960583 2.473192 0.281421 1 -3.058917 1.216840 -1.562620 1 -1.977018 -2.500587 0.325709 1 -3.067130 -1.270047 -1.540468 1 -0.870559 1.242646 2.147643 ------------------------------ File phmim Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -496.741855831 Enthalpy correction 0.19890 Solvated B97-D energy -496.813274027 B97-D/6-311++G(2d,2p) geometry: 6 -1.442535 -0.681614 0.329484 6 -1.213337 1.318120 -0.598125 6 -2.548915 1.060258 -0.473428 7 -2.670029 -0.191481 0.103969 1 -1.213569 -1.627101 0.794814 1 -0.685898 2.160562 -1.016024 1 -3.411533 1.645983 -0.751134 7 -0.536484 0.217825 -0.093162 6 -3.938378 -0.866170 0.429836 1 -4.517784 -1.000786 -0.486804 1 -3.715532 -1.838419 0.872230 1 -4.497098 -0.254498 1.142318 6 0.896114 0.055150 -0.031977 6 1.675837 1.117745 0.432096 6 1.462524 -1.155823 -0.439297 6 3.062404 0.956851 0.487478 1 1.208647 2.040608 0.762260 6 2.849760 -1.305523 -0.366648 1 0.836906 -1.952870 -0.830328 6 3.647897 -0.251871 0.093085 1 3.681135 1.771796 0.849388 1 3.304626 -2.238388 -0.684189 1 4.725671 -0.371437 0.141100 ------------------------------ File amim Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -382.460950591 Enthalpy correction 0.17945 Solvated B97-D energy -382.534380060 B97-D/6-311++G(2d,2p) geometry: 6 -0.395333 -0.569053 -0.082132 6 -1.976263 0.975504 0.047294 6 -0.765798 1.609826 0.015291 7 0.205995 0.629550 -0.063788 1 0.111843 -1.519716 -0.134222 1 -2.979857 1.366512 0.113787 1 -0.515372 2.659021 0.042854 7 -1.721860 -0.382952 -0.014604 6 1.679737 0.863134 -0.177115 1 1.923100 0.935667 -1.241729 1 1.856501 1.837140 0.290838 6 -2.739752 -1.448119 0.007513 1 -3.293487 -1.396139 0.948114 1 -3.418666 -1.310973 -0.837494 1 -2.238671 -2.413951 -0.074216 6 2.473828 -0.222921 0.492587 1 2.364276 -0.308964 1.572606 6 3.303781 -1.024615 -0.178049 1 3.431842 -0.935027 -1.255537 1 3.897237 -1.776609 0.334181 ------------------------------ File bzmim Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -536.042158501 Enthalpy correction 0.22849 Solvated B97-D energy -536.112784791 B97-D/6-311++G(2d,2p) geometry: 6 -1.253482 0.440383 -0.000045 6 -2.406050 -1.447581 -0.000038 6 -3.297656 -0.411936 0.000017 7 -2.557631 0.757155 0.000013 1 -0.430095 1.136674 -0.000059 1 -2.562763 -2.515195 -0.000054 1 -4.376819 -0.405512 0.000062 7 -1.138399 -0.894353 -0.000079 6 -3.108665 2.122806 0.000074 1 -3.718011 2.264538 0.895996 1 -2.281289 2.834236 0.000031 1 -3.718130 2.264569 -0.895762 6 0.146859 -1.673222 -0.000168 1 0.117595 -2.307786 0.890283 1 0.117599 -2.307589 -0.890760 6 1.351110 -0.770946 -0.000069 6 1.900610 -0.331311 1.213784 6 1.900695 -0.331157 -1.213827 6 2.991339 0.543095 1.213543 1 1.484726 -0.683465 2.155262 6 2.991425 0.543248 -1.213399 1 1.484875 -0.683193 -2.155378 6 3.534575 0.982167 0.000118 1 3.422043 0.871679 2.154588 1 3.422194 0.871952 -2.154374 1 4.386629 1.655431 0.000191 ------------------------------ File mmimph Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -458.673576973 Enthalpy correction 0.19313 Solvated B97-D energy -458.745914160 B97-D/6-311++G(2d,2p) geometry: 6 1.896002 0.000000 0.000009 6 -0.206659 -0.704557 0.000008 6 -0.206659 0.704557 0.000008 7 1.132164 1.101409 0.000007 1 2.976052 0.000000 0.000006 7 1.132164 -1.101409 0.000007 6 1.612130 2.489143 0.000015 1 1.243311 2.996753 0.895426 1 2.703437 2.486899 -0.000051 1 1.243207 2.996795 -0.895328 6 1.612130 -2.489143 0.000015 1 1.243311 -2.996753 0.895426 1 1.243207 -2.996795 -0.895328 1 2.703437 -2.486899 -0.000051 6 -1.392890 -1.442368 0.000009 6 -2.577045 -0.706834 0.000008 1 -3.525976 -1.233038 0.000008 6 -1.392890 1.442368 0.000008 6 -2.577045 0.706834 0.000008 1 -3.525976 1.233038 0.000008 1 -1.395761 2.526938 0.000009 1 -1.395761 -2.526938 0.000009 ------------------------------ File mmimcl Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -765.563014680 Enthalpy correction 0.14705 Solvated B97-D energy -765.593249556 MP2/6-311++G(2d,2p) energy -764.357599284 SCS-MP2 energy -764.329020440 B97-D/6-311++G(2d,2p) geometry: 6 -0.000002 -0.141320 0.798623 6 0.680445 -1.608186 -0.724134 6 -0.680480 -1.608172 -0.724134 7 -1.093400 -0.740890 0.280071 1 0.000005 0.511967 1.652958 1 1.388757 -2.150126 -1.329810 1 -1.388803 -2.150097 -1.329811 7 1.093383 -0.740912 0.280071 6 -2.439652 -0.193676 0.440941 1 -3.152798 -0.877170 -0.024977 1 -2.670590 -0.096056 1.505375 1 -2.460321 0.792531 -0.038347 6 2.439646 -0.193726 0.440941 1 3.152778 -0.877236 -0.024977 1 2.460336 0.792480 -0.038346 1 2.670587 -0.096112 1.505376 17 0.000022 2.181363 -0.414228 ------------------------------ File mmimpf6 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1245.845397300 Enthalpy correction 0.17195 Solvated B97-D energy -1245.878679710 B97-D/6-311++G(2d,2p) geometry: 9 2.260075 -1.090982 1.150250 9 2.938819 -0.196380 -0.899248 9 0.862954 -1.253127 -0.717515 9 0.302292 0.171574 1.050341 9 2.368222 1.233422 0.860393 9 0.972603 1.060941 -1.006376 15 1.663735 -0.013793 0.087739 1 -2.381424 3.185461 -0.237403 1 -1.355637 2.536160 -1.554317 1 -0.700561 2.609476 0.096158 6 -1.606227 2.460613 -0.495883 1 -1.528222 -2.536711 -1.522624 1 -2.709488 -3.088852 -0.295019 1 -0.999073 -2.730789 0.160956 6 -1.838913 -2.455444 -0.480705 7 -2.117081 1.110943 -0.222528 1 -3.409417 -1.303046 1.566472 1 -3.291996 1.478933 1.545534 1 -1.013697 -0.032125 -1.669705 7 -2.201769 -1.060317 -0.202630 6 -2.927478 -0.617881 0.887802 6 -2.872252 0.745883 0.875682 6 -1.711209 0.001961 -0.850281 ------------------------------ File con3 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -614.910360611 Enthalpy correction 0.23506 Solvated B97-D energy -614.918955116 MP2/6-311++G(2d,2p) energy -613.722496639 SCS-MP2 energy -613.672232184 B97-D/6-311++G(2d,2p) geometry: 6 -1.871390 1.391314 -0.498634 6 -2.577307 0.296941 0.029517 6 -1.908470 -0.917243 0.252586 6 -0.544587 -1.022137 -0.045101 6 0.167243 0.059623 -0.572585 6 -0.517365 1.264616 -0.796329 1 -0.031476 -1.965306 0.115713 1 0.018371 2.113325 -1.216636 8 -3.907171 0.513578 0.284173 6 1.654471 -0.028109 -0.831251 6 2.421797 0.236115 0.469139 1 -2.402203 2.321652 -0.677092 6 -4.663438 -0.579864 0.810950 1 -4.662292 -1.430831 0.115175 1 -4.262374 -0.905060 1.781433 1 -5.681150 -0.204059 0.936761 8 1.982821 -1.323451 -1.355148 1 2.947288 -1.388898 -1.330499 8 3.820058 0.176540 0.180916 1 1.942035 0.750329 -1.556067 1 2.152074 1.227724 0.869205 6 4.612418 0.295987 1.357776 1 4.387545 -0.515092 2.070358 1 5.660165 0.231986 1.049480 1 4.435740 1.263621 1.856251 1 2.149953 -0.532157 1.212947 1 -2.433997 -1.778295 0.649756 ------------------------------ File cglu Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -765.558449269 Enthalpy correction 0.26307 Solvated B97-D energy -765.569635469 MP2/6-311++G(2d,2p) energy -764.184064639 SCS-MP2 energy -764.126965183 B97-D/6-311++G(2d,2p) geometry: 6 -0.448031 1.091179 -0.564399 6 -1.262033 -0.112816 -0.040660 6 -0.463601 -1.413400 -0.193095 6 0.950797 -1.260422 0.372661 6 1.630400 -0.036953 -0.248079 1 -1.482208 0.054239 1.022778 1 -0.352918 0.998336 -1.659722 1 0.895169 -1.100180 1.459184 1 1.708641 -0.157097 -1.347080 1 -0.380109 -1.635682 -1.269435 8 0.860226 1.134649 0.037191 8 1.658018 -2.469013 0.069464 1 2.542428 -2.378189 0.446484 8 -1.169593 -2.467326 0.469896 1 -0.616729 -3.257070 0.402420 8 2.894498 0.093132 0.325525 6 -1.113028 2.428658 -0.242627 1 -0.519230 3.233459 -0.702216 1 -2.116896 2.432384 -0.674044 8 -1.268560 2.647943 1.161786 1 -0.387918 2.578066 1.552838 8 -2.463697 -0.145749 -0.807013 6 3.741994 1.031534 -0.357700 1 3.334167 2.046924 -0.286168 1 4.715548 0.984627 0.136363 1 3.847864 0.749941 -1.416574 6 -3.617746 -0.568510 -0.069461 1 -3.522543 -1.612566 0.251703 1 -3.767944 0.074484 0.811846 1 -4.469679 -0.461281 -0.747773 ------------------------------ File mmim-meoh Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -420.815767149 Enthalpy correction 0.20138 Solvated B97-D energy -420.885340253 Counterpoise correction 0.000627015 Dissociation energy 11.0 Dissociation enthalpy 9.5 Solvated dissociation energy 3.0 Solvated dissociation enthalpy 1.5 B97-D/6-311++G(2d,2p) geometry: 1 -0.621391 -3.561409 2.146928 1 0.875177 -4.526349 2.276997 1 -0.529515 -5.157929 1.354962 6 0.037716 -4.258015 1.621527 1 1.089630 -4.171400 -0.042178 8 0.504916 -3.570129 0.434059 6 0.224381 -0.520594 0.044145 6 -1.135917 0.985952 -0.846714 6 -0.108005 1.652861 -0.242414 7 0.727831 0.695369 0.306311 1 0.640442 -1.479388 0.335478 1 -1.995186 1.351143 -1.387542 1 0.098004 2.708537 -0.156859 7 -0.908798 -0.365525 -0.656122 6 1.967628 0.965052 1.053048 1 1.733513 1.568770 1.933321 1 2.402669 0.013446 1.362507 1 2.668240 1.499502 0.406736 6 -1.763854 -1.465372 -1.138150 1 -2.757348 -1.365584 -0.693753 1 -1.834387 -1.410133 -2.227304 1 -1.305956 -2.409157 -0.836053 ------------------------------ File benz-mmim-3 Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -537.251165422 Enthalpy correction 0.25009 Solvated B97-D energy -537.324309331 Counterpoise correction 0.000746926 Dissociation energy 8.8 Dissociation enthalpy 7.4 Solvated dissociation energy 4.6 Solvated dissociation enthalpy 3.3 B97-D/6-311++G(2d,2p) geometry: 6 -2.571265 0.678515 -0.754442 6 -2.576448 -0.720800 -0.741759 6 -1.959046 -1.413493 0.307573 6 -1.338204 -0.706418 1.345439 6 -1.333187 0.693407 1.333015 6 -1.949133 1.385796 0.282519 1 -0.893037 -1.243178 2.179875 1 -1.978255 2.472753 0.289340 1 -3.070533 1.216343 -1.555791 6 2.051595 0.054542 0.473946 6 0.863517 0.616244 -1.304289 6 0.899293 -0.746599 -1.234721 7 1.650789 -1.076077 -0.123275 1 2.646172 0.115987 1.371803 1 0.379661 1.275395 -2.005948 1 0.453431 -1.498158 -1.865103 7 1.593393 1.095853 -0.233956 6 1.896402 -2.440723 0.363092 1 2.341652 -3.033010 -0.439558 1 2.581651 -2.396752 1.211230 1 0.945035 -2.880202 0.673916 6 1.762275 2.513680 0.112433 1 2.175651 3.046278 -0.747059 1 0.786877 2.927852 0.380544 1 2.447072 2.592871 0.958375 1 -1.993613 -2.499939 0.333156 1 -3.079127 -1.269357 -1.533587 1 -0.884093 1.241999 2.157590 ------------------------------ File cglu-cl-1 Molecule 2c, 5a Charge -1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1225.911778520 Enthalpy correction 0.26427 Solvated B97-D energy -1225.999589500 MP2/6-311++G(2d,2p) energy -1223.961816939 SCS-MP2 energy -1223.895522053 Counterpoise correction 0.001429744 Dissociation energy 25.6 Dissociation enthalpy 26.4 Solvated dissociation energy 4.1 Solvated dissociation enthalpy 4.8 MP2 CP correction 0.006131878 SCS-MP2 CP correction 0.006164675 MP2 dissociation energy 25.1 SCS-MP2 dissociation energy 22.9 B97-D/6-311++G(2d,2p) geometry: 6 -1.616678 -0.540216 -0.634964 6 -0.457812 -1.284400 0.052606 6 0.815762 -0.425663 0.073657 6 0.540000 1.011682 0.589790 6 -0.666872 1.606784 -0.146082 1 -0.754139 -1.519662 1.085882 1 -1.367635 -0.426111 -1.705105 1 0.275014 0.942684 1.659207 1 -0.420699 1.723955 -1.219748 1 1.184266 -0.340157 -0.961885 8 -1.822514 0.744854 -0.036535 8 1.636085 1.885394 0.401925 1 2.456492 1.377109 0.174472 8 1.785952 -1.071429 0.880950 1 2.673230 -0.752666 0.555557 8 -1.014937 2.835537 0.416805 6 -2.954483 -1.271731 -0.527572 1 -3.697926 -0.728544 -1.134018 1 -2.836403 -2.285223 -0.919581 8 -3.414368 -1.399130 0.825548 1 -3.280917 -0.531764 1.232495 8 -0.285668 -2.496788 -0.694851 6 -1.871548 3.615933 -0.414542 1 -2.845633 3.126285 -0.560295 1 -2.013551 4.574443 0.094831 1 -1.403279 3.790548 -1.397451 6 0.253913 -3.582072 0.061542 1 1.283035 -3.375520 0.374734 1 -0.364144 -3.773813 0.955820 1 0.221231 -4.459428 -0.595438 17 4.200620 0.247935 -0.408795 ------------------------------ File cglu-cl-5 Molecule 5b Charge -1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1225.910721900 Enthalpy correction 0.26440 Solvated B97-D energy -1225.995515530 Counterpoise correction 0.001444997 Dissociation energy 25.0 Dissociation enthalpy 25.6 Solvated dissociation energy 1.6 Solvated dissociation enthalpy 2.2 B97-D/6-311++G(2d,2p) geometry: 6 -1.791836 0.073434 -0.668571 6 -0.994576 -1.034108 0.047429 6 0.504037 -0.703769 0.071010 6 0.735830 0.734503 0.591450 6 -0.133151 1.726750 -0.200753 1 -1.362737 -1.123966 1.080443 1 -1.519049 0.051799 -1.738715 1 0.400937 0.777037 1.641837 1 0.186349 1.725190 -1.261979 1 0.882898 -0.755051 -0.963016 8 -1.515285 1.369018 -0.120766 8 2.084574 1.159394 0.496881 1 2.676052 0.411321 0.218035 8 1.176197 -1.657583 0.878068 1 2.119872 -1.663689 0.561452 8 -0.087367 3.035769 0.322317 6 -3.305834 -0.106112 -0.553106 1 -3.795318 0.651738 -1.186035 1 -3.571408 -1.104773 -0.909181 8 -3.777295 -0.006077 0.797898 1 -3.353919 0.781811 1.166524 8 -1.280410 -2.236830 -0.680506 6 0.882922 3.877314 -0.304145 1 0.714073 3.921798 -1.394245 1 0.740836 4.875537 0.124619 1 1.901040 3.520403 -0.112069 6 -1.194974 -3.428718 0.102223 1 -0.168074 -3.610996 0.437463 1 -1.856342 -3.360130 0.983412 1 -1.537917 -4.245352 -0.544184 17 3.901549 -1.205398 -0.423359 ------------------------------ File cglu-cl-3 Molecule 5c Charge -1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1225.909998990 Enthalpy correction 0.26470 Solvated B97-D energy -1225.998055990 Counterpoise correction 0.001571675 Dissociation energy 24.4 Dissociation enthalpy 24.9 Solvated dissociation energy 3.1 Solvated dissociation enthalpy 3.5 B97-D/6-311++G(2d,2p) geometry: 6 -1.507626 -0.766176 -0.502634 6 -0.404064 -1.337822 0.415272 6 0.812429 -0.404481 0.422033 6 0.403463 1.047766 0.770103 6 -0.720022 1.489400 -0.181262 1 -0.803156 -1.415801 1.432160 1 -1.146120 -0.785199 -1.546094 1 0.001019 1.069718 1.795643 1 -0.331647 1.506608 -1.218683 1 1.237007 -0.360551 -0.593982 8 -1.842738 0.579594 -0.129635 8 1.484087 1.954784 0.668454 1 2.282968 1.494028 0.308323 8 1.786624 -0.905480 1.316578 1 2.653556 -0.598101 0.945350 8 -1.195200 2.748195 0.188458 6 -2.817449 -1.551487 -0.434542 1 -3.496686 -1.168027 -1.214329 1 -2.605992 -2.607663 -0.623065 8 -3.446317 -1.475892 0.851761 1 -3.389118 -0.547555 1.118086 8 -0.114822 -2.693292 0.032318 6 -1.958907 3.387187 -0.832748 1 -2.882087 2.830843 -1.051725 1 -2.209836 4.384686 -0.458008 1 -1.365537 3.482823 -1.757157 6 0.819146 -2.849965 -1.039448 1 0.503403 -2.309725 -1.947045 1 1.821286 -2.506775 -0.752797 1 0.842319 -3.923311 -1.257538 17 3.978764 0.335852 -0.441689 ------------------------------ File cglu-cl-4 Molecule 5d Charge -1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1225.908983570 Enthalpy correction 0.26484 Solvated B97-D energy -1225.994226780 Counterpoise correction 0.001565805 Dissociation energy 23.8 Dissociation enthalpy 24.2 Solvated dissociation energy 0.7 Solvated dissociation enthalpy 1.0 B97-D/6-311++G(2d,2p) geometry: 6 -1.768567 -0.242326 -0.551587 6 -0.939043 -1.136491 0.399429 6 0.521436 -0.674102 0.420053 6 0.591750 0.834215 0.746334 6 -0.268814 1.609287 -0.270334 1 -1.354721 -1.054694 1.409229 1 -1.433602 -0.429252 -1.587255 1 0.157431 1.008222 1.743447 1 0.151500 1.463405 -1.285654 1 0.953953 -0.789979 -0.586983 8 -1.624352 1.154838 -0.246752 8 1.913974 1.344802 0.726023 1 2.539693 0.662524 0.367689 8 1.257132 -1.460057 1.339122 1 2.188490 -1.433410 1.003429 8 -0.363436 2.984360 0.027091 6 -3.270520 -0.519733 -0.475422 1 -3.771636 0.042814 -1.280354 1 -3.438681 -1.590549 -0.619116 8 -3.835348 -0.176579 0.796461 1 -3.484461 0.699071 1.011491 8 -1.128767 -2.515541 0.037448 6 0.603515 3.789953 -0.650179 1 0.532728 3.647305 -1.742562 1 0.358719 4.829238 -0.404378 1 1.620469 3.548509 -0.320887 6 -0.285584 -3.002995 -1.009196 1 -0.375472 -2.401788 -1.928737 1 0.766974 -3.022856 -0.699183 1 -0.630584 -4.021565 -1.218165 17 3.790585 -0.927933 -0.346798 ------------------------------ File cglu-cl-7 Molecule 5e Charge -1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1225.900278990 Enthalpy correction 0.26466 Solvated B97-D energy -1225.995585860 Counterpoise correction 0.001231906 Dissociation energy 18.6 Dissociation enthalpy 19.0 Solvated dissociation energy 1.7 Solvated dissociation enthalpy 2.2 B97-D/6-311++G(2d,2p) geometry: 6 -0.133447 -0.508058 0.658668 6 -0.207918 0.940605 0.116929 6 1.171581 1.608334 0.138712 6 2.241355 0.699999 -0.466749 6 2.184685 -0.674493 0.202482 1 -0.575462 0.899335 -0.915580 1 0.103503 -0.456142 1.736737 1 2.038881 0.559017 -1.537577 1 2.379728 -0.575845 1.292701 1 1.440192 1.796682 1.191730 8 0.918217 -1.255589 -0.008419 8 3.518350 1.341801 -0.273113 1 4.178927 0.730012 -0.622056 8 1.099279 2.854043 -0.571754 1 1.996743 3.210422 -0.580988 8 3.180216 -1.479223 -0.386260 6 -1.441299 -1.277944 0.493490 1 -1.264840 -2.302624 0.871005 1 -2.194502 -0.809403 1.142789 8 -1.877776 -1.291428 -0.847668 1 -2.871856 -1.179108 -0.810846 8 -1.077771 1.703788 0.948394 6 3.335759 -2.742041 0.270269 1 2.424424 -3.344840 0.176334 1 4.172692 -3.247923 -0.220765 1 3.566949 -2.595267 1.338640 6 -2.356315 1.986302 0.348573 1 -2.218727 2.574987 -0.571814 1 -2.924363 1.075293 0.122325 1 -2.906821 2.582508 1.083559 17 -4.838256 -0.822057 -0.307196 ------------------------------ File cglu-cl-2 Molecule 5f Charge -1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1225.897669430 Enthalpy correction 0.26473 Solvated B97-D energy -1225.993272290 Counterpoise correction 0.001387918 Dissociation energy 16.8 Dissociation enthalpy 17.3 Solvated dissociation energy 0.2 Solvated dissociation enthalpy 0.6 B97-D/6-311++G(2d,2p) geometry: 6 -0.039536 -0.693180 0.804157 6 -1.354382 -0.883419 0.016243 6 -2.174812 0.408284 0.055357 6 -1.314745 1.597584 -0.378674 6 -0.000482 1.638844 0.410924 1 -1.094965 -1.116331 -1.023935 1 -0.299357 -0.491725 1.861592 1 -1.048449 1.474907 -1.437795 1 -0.198719 1.823147 1.490987 1 -2.506296 0.574276 1.093952 8 0.679340 0.416017 0.258135 8 -2.098585 2.794990 -0.194928 1 -1.517834 3.526453 -0.441614 8 -3.322720 0.270733 -0.800245 1 -3.724145 1.148038 -0.849099 8 0.775276 2.674681 -0.125452 6 0.895176 -1.908240 0.762238 1 1.783573 -1.662186 1.361922 1 0.363648 -2.746584 1.236678 8 1.272899 -2.275166 -0.546863 1 2.135329 -1.795566 -0.715137 8 -2.125898 -1.940660 0.600902 6 2.106837 2.732357 0.438156 1 2.685179 1.839780 0.167058 1 2.565983 3.633269 0.019959 1 2.047146 2.821589 1.535916 6 -2.097365 -3.140114 -0.172453 1 -2.607793 -2.990857 -1.137928 1 -1.067619 -3.473844 -0.362978 1 -2.634003 -3.899108 0.408099 17 3.953677 -0.747817 -0.529329 ------------------------------ File con3-cl-6 Molecule 2d,6a Charge -1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1075.255267130 Enthalpy correction 0.23740 Solvated B97-D energy -1075.343527790 MP2/6-311++G(2d,2p) energy -1073.490884892 SCS-MP2 energy -1073.431789350 Counterpoise correction 0.001571898 Dissociation energy 20.3 Dissociation enthalpy 20.3 Solvated dissociation energy 0.7 Solvated dissociation enthalpy 0.7 MP2 CP correction 0.005958232 SCS-MP2 CP correction 0.005928336 MP2 dissociation energy 19.4 SCS-MP2 dissociation energy 17.4 B97-D/6-311++G(2d,2p) geometry: 6 -2.529924 -1.592582 0.158048 6 -3.001376 -0.286177 -0.036982 6 -2.099347 0.787635 -0.024678 6 -0.733959 0.551754 0.183153 6 -0.249012 -0.746547 0.381015 6 -1.165878 -1.808975 0.362186 1 -0.035495 1.388069 0.186551 1 -0.804920 -2.825038 0.517495 8 -4.368902 -0.161890 -0.228293 6 1.245291 -1.004748 0.554519 6 1.909993 -1.010616 -0.844133 1 -3.239520 -2.416212 0.154117 6 -4.870787 1.155500 -0.428851 1 -4.660730 1.799458 0.438561 1 -4.431449 1.618554 -1.325321 1 -5.951868 1.049813 -0.558630 8 1.869226 -0.108603 1.460526 1 1.999759 0.770942 1.010715 8 3.227738 -1.566512 -0.872547 1 1.372955 -2.010514 0.982093 1 1.312849 -1.644161 -1.513109 6 4.241304 -0.680775 -0.369205 1 4.253014 -0.675954 0.728339 1 5.197433 -1.057935 -0.756047 1 4.070183 0.350954 -0.708636 1 1.914342 0.023106 -1.223895 1 -2.438266 1.807126 -0.175650 17 2.294346 2.593544 -0.051087 ------------------------------ File con3-cl-2 Molecule 6b Charge -1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1075.254290370 Enthalpy correction 0.23732 Solvated B97-D energy -1075.343465850 Counterpoise correction 0.001570366 Dissociation energy 19.7 Dissociation enthalpy 19.7 Solvated dissociation energy 0.6 Solvated dissociation enthalpy 0.7 B97-D/6-311++G(2d,2p) geometry: 6 -2.678028 -1.064337 0.195597 6 -2.964863 0.279197 -0.078455 6 -1.923246 1.219797 -0.123430 6 -0.606709 0.824955 0.104119 6 -0.298859 -0.520057 0.381565 6 -1.344924 -1.444535 0.420729 1 0.198971 1.557747 0.066623 1 -1.123843 -2.488826 0.638402 8 -4.237968 0.775744 -0.312904 6 1.146993 -0.965709 0.582102 6 1.819364 -1.111279 -0.805267 1 -3.464532 -1.810399 0.244678 6 -5.309412 -0.157126 -0.276300 1 -5.182290 -0.943785 -1.036643 1 -5.392329 -0.634143 0.712977 1 -6.217475 0.415524 -0.486497 8 1.873148 -0.127372 1.466890 1 2.131063 0.707653 0.986805 8 3.046917 -1.845955 -0.793275 1 1.136354 -1.963777 1.045312 1 1.147336 -1.679661 -1.461645 6 4.168353 -1.092845 -0.302609 1 4.167146 -1.050781 0.794235 1 5.066852 -1.613509 -0.659984 1 4.147567 -0.060122 -0.679205 1 1.972449 -0.102775 -1.219939 1 -2.162145 2.258027 -0.338654 17 2.695711 2.416919 -0.137839 ------------------------------ File con3-cl-1 Molecule 6c Charge -1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1075.250712430 Enthalpy correction 0.23707 Solvated B97-D energy -1075.343819620 Counterpoise correction 0.001287887 Dissociation energy 17.6 Dissociation enthalpy 17.8 Solvated dissociation energy 1.0 Solvated dissociation enthalpy 1.2 B97-D/6-311++G(2d,2p) geometry: 6 -2.460636 0.277329 -0.980052 6 -3.146734 -0.183854 0.151768 6 -2.426172 -0.546867 1.299499 6 -1.035521 -0.443438 1.314921 6 -0.327948 0.021478 0.194584 6 -1.061803 0.373661 -0.942792 1 -0.469712 -0.745636 2.190868 1 -0.533438 0.716848 -1.830078 8 -4.523129 -0.324612 0.232106 6 1.185819 0.192805 0.225211 6 1.476406 1.705840 0.434576 1 -2.990982 0.548236 -1.886991 6 -5.272788 0.012299 -0.928735 1 -5.133011 1.069624 -1.202909 1 -4.985739 -0.615512 -1.786328 1 -6.321372 -0.167129 -0.674437 8 1.799953 -0.573114 1.237975 1 2.448778 -1.168418 0.765881 8 2.848634 2.065754 0.493085 1 1.585810 -0.112586 -0.752628 1 0.972469 2.269371 -0.376046 6 3.571774 1.710914 -0.688884 1 3.075296 2.125418 -1.587805 1 4.565149 2.162805 -0.588985 1 3.674226 0.621470 -0.795729 1 1.047907 2.013462 1.396677 17 3.616120 -2.110429 -0.688160 1 -2.971303 -0.915583 2.164783 ------------------------------ File con3-cl-4 Molecule 6d Charge -1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1075.250795070 Enthalpy correction 0.23701 Solvated B97-D energy -1075.344647890 Counterpoise correction 0.001375666 Dissociation energy 17.6 Dissociation enthalpy 17.8 Solvated dissociation energy 1.5 Solvated dissociation enthalpy 1.7 B97-D/6-311++G(2d,2p) geometry: 6 2.386739 0.702534 0.506689 6 2.626373 -0.543432 -0.085327 6 1.551454 -1.405778 -0.357304 6 0.248561 -1.027376 -0.044839 6 -0.012233 0.221524 0.549171 6 1.065804 1.065735 0.816583 1 -0.583275 -1.699304 -0.256639 1 0.881495 2.033856 1.280524 8 3.882689 -1.015713 -0.434433 6 -1.437798 0.653753 0.863977 6 -2.203159 1.047739 -0.425404 1 3.198935 1.385796 0.732743 6 4.985760 -0.157324 -0.179278 1 4.889769 0.792680 -0.728322 1 5.080599 0.065609 0.895272 1 5.874444 -0.694308 -0.523870 8 -2.186987 -0.310057 1.585911 1 -2.474056 -1.037179 0.961516 8 -1.583843 2.099882 -1.188596 1 -1.376781 1.536152 1.517993 1 -2.266321 0.175104 -1.081170 6 -1.648533 3.358583 -0.546234 1 -1.022207 3.399233 0.360680 1 -1.282083 4.105572 -1.260761 1 -2.687082 3.609045 -0.258939 1 -3.224528 1.345786 -0.136328 1 1.754951 -2.370372 -0.814990 17 -3.073675 -2.478120 -0.445159 ------------------------------ File cglu-mmim-1-finish Molecule 2e,7a Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1070.691741260 Enthalpy correction 0.41061 Solvated B97-D energy -1070.758830390 MP2/6-311++G(2d,2p) energy -1068.697017155 SCS-MP2 energy -1068.615004426 Counterpoise correction 0.002330376 Dissociation energy 19.4 Dissociation enthalpy 17.7 Solvated dissociation energy 6.1 Solvated dissociation enthalpy 4.4 MP2 CP correction 0.008997978 SCS-MP2 CP correction 0.009077740 MP2 dissociation energy 18.6 SCS-MP2 dissociation energy 15.5 B97-D/6-311++G(2d,2p) geometry: 6 1.054143 -1.463644 0.955377 6 1.793251 -0.464781 0.032383 6 1.324046 -0.621475 -1.424207 6 -0.200392 -0.731077 -1.550636 6 -0.743194 -1.768242 -0.565904 1 1.574941 0.556978 0.371460 1 1.405136 -2.477502 0.701840 1 -0.657944 0.235647 -1.297041 1 -0.325006 -2.768221 -0.784766 1 1.765125 -1.549486 -1.816097 8 -0.369411 -1.383377 0.767559 8 -0.472475 -1.075593 -2.907087 1 -1.428741 -1.178061 -2.999664 8 1.802645 0.503227 -2.177418 1 1.588997 0.331795 -3.104698 8 -2.133950 -1.777395 -0.663594 6 1.359073 -1.252673 2.428815 1 0.796909 -1.990056 3.015996 1 2.433945 -1.404902 2.572814 8 0.984544 0.087753 2.828938 1 1.351968 0.243552 3.706184 8 3.175250 -0.746196 0.181386 6 -0.814720 1.750864 0.937835 6 -2.638738 1.991466 -0.293429 6 -1.651222 2.754501 -0.851022 7 -0.525065 2.596024 -0.063050 1 -0.129369 1.382423 1.691453 1 -3.664849 1.836219 -0.587222 1 -1.651882 3.388774 -1.723503 7 -2.095859 1.380131 0.820359 6 0.800901 3.175348 -0.334194 1 1.392801 3.129031 0.581422 1 1.286276 2.596539 -1.125264 1 0.672117 4.217555 -0.633945 6 -2.789042 0.447267 1.720808 1 -3.593306 0.977269 2.237804 1 -3.180273 -0.375740 1.121997 1 -2.060399 0.059730 2.432583 6 -2.745376 -2.949993 -0.080804 1 -2.562319 -2.983228 0.999914 1 -3.816338 -2.871178 -0.280564 1 -2.346695 -3.858202 -0.551902 6 4.047545 0.377659 -0.010376 1 4.027205 0.725675 -1.048832 1 3.760482 1.202639 0.661773 1 5.050743 0.031636 0.250438 ------------------------------ File cglu-mmim-5-finish Molecule 7b Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1070.688662420 Enthalpy correction 0.41045 Solvated B97-D energy -1070.759420180 Counterpoise correction 0.002328867 Dissociation energy 17.5 Dissociation enthalpy 15.9 Solvated dissociation energy 6.4 Solvated dissociation enthalpy 4.9 B97-D/6-311++G(2d,2p) geometry: 6 -1.221831 -1.417377 -0.798407 6 -1.791941 -0.389213 0.202471 6 -1.202798 -0.584504 1.609922 6 0.318968 -0.732433 1.593680 6 0.726788 -1.750177 0.515967 1 -1.531611 0.617949 -0.140968 1 -1.562883 -2.419893 -0.492339 1 0.777985 0.232884 1.333362 1 0.324090 -2.747157 0.773786 1 -1.623944 -1.507165 2.034216 8 0.216679 -1.360917 -0.771433 8 0.735933 -1.162943 2.880652 1 1.691626 -1.301190 2.843583 8 -1.540737 0.536422 2.434516 1 -2.471898 0.439290 2.670140 8 2.119721 -1.777548 0.456449 6 -1.683043 -1.212178 -2.229841 1 -1.194194 -1.956058 -2.871758 1 -2.769049 -1.363645 -2.263255 8 -1.345617 0.124541 -2.668831 1 -1.662572 0.224453 -3.573857 8 -3.206637 -0.523793 0.318910 6 0.820281 1.698012 -0.971020 6 2.753922 1.873981 0.092472 6 1.845351 2.663585 0.739395 7 0.649000 2.546223 0.054495 1 0.058240 1.359333 -1.660950 1 3.795870 1.682092 0.294183 1 1.941636 3.285515 1.615437 7 2.094422 1.286391 -0.969730 6 -0.628367 3.158665 0.453911 1 -1.301842 3.145799 -0.404830 1 -1.055656 2.580621 1.279318 1 -0.440766 4.191083 0.756288 6 2.679460 0.352199 -1.941795 1 3.348195 0.898110 -2.612845 1 3.220840 -0.416401 -1.390243 1 1.864736 -0.112625 -2.496555 6 2.646151 -2.959137 -0.185574 1 2.344345 -2.992962 -1.239429 1 3.733855 -2.895574 -0.106086 1 2.290539 -3.860871 0.330308 6 -3.959897 0.477281 -0.376259 1 -3.743286 0.472731 -1.453199 1 -5.013983 0.241848 -0.211002 1 -3.740436 1.477572 0.027312 ------------------------------ File cglu-mmim-6 Molecule 7c Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1070.687684410 Enthalpy correction 0.41031 Solvated B97-D energy -1070.754865360 Counterpoise correction 0.002326046 Dissociation energy 16.9 Dissociation enthalpy 15.4 Solvated dissociation energy 3.6 Solvated dissociation enthalpy 2.1 B97-D/6-311++G(2d,2p) geometry: 6 1.317218 0.701461 -1.380018 6 1.855919 0.386891 0.034255 6 1.251940 1.373658 1.036526 6 -0.271104 1.450766 0.924718 6 -0.688222 1.686934 -0.536775 1 1.559729 -0.631368 0.312868 1 1.664086 1.710253 -1.658345 1 -0.705253 0.489581 1.235488 1 -0.330487 2.677711 -0.869101 1 1.666193 2.371079 0.827219 8 -0.121234 0.667291 -1.368020 8 -0.806810 2.514506 1.702779 1 -0.402594 2.467117 2.579626 8 1.552753 0.993372 2.388875 1 2.501154 1.128952 2.515386 8 -2.073675 1.571789 -0.692272 6 1.807822 -0.243228 -2.462143 1 1.332329 0.029471 -3.412686 1 2.894306 -0.120730 -2.552459 8 1.481920 -1.608633 -2.113060 1 1.837474 -2.179880 -2.803610 8 3.272011 0.532372 0.102166 6 -0.861986 -1.990787 -0.029679 6 -2.905569 -1.503115 0.663149 6 -2.142568 -1.769103 1.764694 7 -0.871926 -2.078724 1.309704 1 -0.006061 -2.119366 -0.678303 1 -3.942053 -1.220113 0.572250 1 -2.387399 -1.767440 2.815112 7 -2.089827 -1.654487 -0.440603 6 0.303414 -2.334235 2.156133 1 1.050690 -2.865317 1.563719 1 0.710870 -1.380632 2.507948 1 -0.001410 -2.956728 2.999901 6 -2.477391 -1.423119 -1.840389 1 -2.722090 -0.366266 -1.955524 1 -1.625042 -1.668910 -2.473965 1 -3.330521 -2.061691 -2.082552 6 -2.762885 2.831798 -0.840970 1 -2.685890 3.423050 0.077455 1 -2.350797 3.395510 -1.689432 1 -3.808218 2.582955 -1.039110 6 4.002375 -0.700822 0.058124 1 3.730497 -1.342057 0.910599 1 3.814349 -1.250375 -0.873475 1 5.060112 -0.435410 0.124536 ------------------------------ File cglu-mmim-2 Molecule 7d Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1070.686628160 Enthalpy correction 0.41023 Solvated B97-D energy -1070.755651410 Counterpoise correction 0.001259510 Dissociation energy 16.9 Dissociation enthalpy 15.4 Solvated dissociation energy 4.7 Solvated dissociation enthalpy 3.3 B97-D/6-311++G(2d,2p) geometry: 6 -1.295035 -0.830020 1.182765 6 -2.075970 -1.018704 -0.136581 6 -2.854942 0.268150 -0.456376 6 -1.934621 1.497589 -0.389080 6 -1.145027 1.527615 0.922386 1 -1.357534 -1.199865 -0.954283 1 -2.017332 -0.646613 1.995149 1 -1.211852 1.433871 -1.217892 1 -1.828865 1.638080 1.783129 1 -3.645678 0.384035 0.301587 8 -0.405875 0.300041 1.069856 8 -2.771592 2.643306 -0.525567 1 -2.206073 3.425698 -0.548451 8 -3.423058 0.153144 -1.759250 1 -3.913430 0.968630 -1.930340 8 -0.241275 2.588677 0.863328 6 -0.471041 -2.051542 1.574344 1 0.165220 -1.792273 2.426384 1 -1.152483 -2.855608 1.867478 8 0.413058 -2.494468 0.525211 1 -0.118346 -3.005825 -0.096680 8 -2.898443 -2.157062 0.061666 1 1.566514 -0.385047 0.133514 6 4.263172 0.678478 -1.366230 6 4.718319 -0.436005 -0.721143 1 4.769198 1.384459 -2.005975 1 5.699338 -0.883317 -0.685143 6 2.009141 1.837259 -1.576146 1 1.625791 1.533961 -2.554559 1 1.192703 1.971243 -0.864234 1 2.569604 2.769556 -1.671047 6 3.691426 -2.170794 0.823287 1 2.673733 -2.536291 0.964907 1 4.294583 -2.933090 0.325239 1 4.146526 -1.904726 1.781405 6 2.560530 -0.214096 -0.258910 7 2.919233 0.800205 -1.061475 7 3.642291 -0.978097 -0.040924 6 0.296627 2.969139 2.148593 1 0.887800 2.151448 2.577986 1 0.930403 3.840950 1.971752 1 -0.518858 3.236522 2.833551 6 -3.367145 -2.798873 -1.138688 1 -4.123803 -2.193461 -1.645612 1 -2.528800 -2.976243 -1.831583 1 -3.791983 -3.754743 -0.821345 ------------------------------ File cglu-mmim-4 Molecule 7e Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1070.686461680 Enthalpy correction 0.41054 Solvated B97-D energy -1070.756014870 Counterpoise correction 0.002173525 Dissociation energy 16.2 Dissociation enthalpy 14.6 Solvated dissociation energy 4.4 Solvated dissociation enthalpy 2.8 B97-D/6-311++G(2d,2p) geometry: 6 1.801603 1.189134 0.052193 6 1.930679 -0.350198 0.141600 6 1.224854 -0.878662 1.402034 6 -0.169489 -0.268731 1.578677 6 -0.119532 1.254183 1.451577 1 1.459586 -0.796982 -0.744079 1 2.396283 1.626755 0.871037 1 -0.806757 -0.638433 0.766995 1 0.501848 1.694510 2.253729 1 1.838605 -0.603461 2.272051 8 0.428261 1.602117 0.177917 8 -0.667467 -0.697474 2.846715 1 -1.465856 -0.187063 3.037070 8 1.123728 -2.305783 1.298575 1 0.856160 -2.632824 2.167333 8 -1.433179 1.734337 1.519968 6 2.350184 1.761643 -1.243703 1 2.240583 2.854017 -1.222038 1 3.411921 1.498484 -1.299816 8 1.632513 1.214003 -2.375006 1 2.134818 1.442623 -3.165458 8 3.322410 -0.625451 0.161225 7 -1.833350 0.234673 -1.644319 6 -0.935438 -0.723321 -2.068684 6 -1.338518 -1.915816 -1.536099 6 -2.757200 -0.351973 -0.873480 7 -2.481196 -1.663829 -0.799270 1 -3.572806 0.148219 -0.376813 6 -1.779815 1.667243 -1.981445 1 -0.734634 1.922244 -2.156529 1 -2.153817 2.233114 -1.127945 1 -2.386408 1.852322 -2.872486 6 -3.188199 -2.643510 0.039124 1 -3.387083 -3.539796 -0.552346 1 -4.131480 -2.207320 0.372365 1 -2.563784 -2.890669 0.902143 1 -0.901912 -2.900394 -1.589058 1 -0.075769 -0.455319 -2.661565 6 -1.511805 3.156335 1.767117 1 -1.067487 3.716417 0.935909 1 -2.573447 3.396299 1.860195 1 -0.992075 3.407640 2.701320 6 3.697927 -1.876706 -0.435656 1 3.315233 -2.723808 0.143860 1 3.319140 -1.936367 -1.468504 1 4.790737 -1.891244 -0.447756 ------------------------------ File con3-mmim-1 Molecule 2f,8a Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -920.045597970 Enthalpy correction 0.38278 Solvated B97-D energy -920.110816055 MP2/6-311++G(2d,2p) energy -918.238294802 SCS-MP2 energy -918.162769835 Counterpoise correction 0.001546582 Dissociation energy 21.1 Dissociation enthalpy 19.4 Solvated dissociation energy 8.2 Solvated dissociation enthalpy 6.5 MP2 CP correction 0.007311013 SCS-MP2 CP correction 0.007400425 MP2 dissociation energy 21.4 SCS-MP2 dissociation energy 18.1 B97-D/6-311++G(2d,2p) geometry: 6 1.124238 -1.219257 -1.350784 6 1.525463 -1.839829 -0.157416 6 0.632417 -1.900326 0.929757 6 -0.617853 -1.301526 0.838874 6 -1.021294 -0.640929 -0.336483 6 -0.144048 -0.629766 -1.423796 1 -1.287970 -1.332803 1.693065 1 -0.450231 -0.146306 -2.348868 8 2.756549 -2.387367 0.060422 6 -2.335286 0.097761 -0.391588 6 -3.537707 -0.791652 -0.072265 1 1.780450 -1.190936 -2.212840 6 3.650054 -2.495281 -1.062704 1 3.189608 -3.084539 -1.865224 1 3.919625 -1.501143 -1.444633 1 4.537694 -3.004787 -0.684941 8 -2.254918 1.198688 0.556458 1 -3.165304 1.502870 0.697280 8 -4.687641 0.044388 -0.093484 1 -2.482182 0.510050 -1.400663 1 -3.612704 -1.592281 -0.826188 6 -5.879314 -0.660110 0.274634 1 -5.790120 -1.073669 1.291221 1 -6.697892 0.062730 0.240588 1 -6.079753 -1.479043 -0.432498 1 -3.417221 -1.255815 0.920836 1 0.940702 -2.422467 1.830501 1 0.029944 1.425781 1.214503 6 0.976385 1.625952 0.735365 7 2.182483 1.198453 1.133721 7 1.126695 2.314545 -0.404041 6 3.129504 1.620648 0.217641 6 2.464629 0.406929 2.340036 6 2.466037 2.321320 -0.748172 6 0.035306 2.936564 -1.169537 1 4.176944 1.391818 0.335855 1 3.146512 0.968889 2.983638 1 1.525516 0.221408 2.860950 1 2.911702 -0.543724 2.040878 1 2.825125 2.820594 -1.634439 1 0.171624 4.021154 -1.173533 1 0.061391 2.552286 -2.191973 1 -0.909636 2.669170 -0.693140 ------------------------------ File con3-mmim-13 Molecule 8b Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -920.044817838 Enthalpy correction 0.38273 Solvated B97-D energy -920.110162029 Counterpoise correction 0.001505271 Dissociation energy 20.7 Dissociation enthalpy 18.9 Solvated dissociation energy 7.8 Solvated dissociation enthalpy 6.1 B97-D/6-311++G(2d,2p) geometry: 6 1.247138 -1.284554 -1.031459 6 1.537242 -1.970165 0.161359 6 0.579632 -2.010643 1.189982 6 -0.634984 -1.338596 1.028929 6 -0.929216 -0.636281 -0.147116 6 0.025121 -0.633407 -1.176581 1 -1.358501 -1.352774 1.838919 1 -0.195745 -0.113151 -2.106008 8 2.779172 -2.531916 0.238381 6 -2.221714 0.130363 -0.285111 6 -3.455101 -0.760580 -0.127889 1 1.984461 -1.283714 -1.828262 6 3.044714 -3.426424 1.334840 1 3.020979 -2.892542 2.294905 1 2.312013 -4.242506 1.352272 1 4.045259 -3.822279 1.155068 8 -2.230505 1.183240 0.717488 1 -3.154240 1.467394 0.803641 8 -4.593286 0.087747 -0.214303 1 -2.267951 0.591415 -1.283123 1 -3.462968 -1.521364 -0.925319 6 -5.818482 -0.621786 0.005007 1 -5.827258 -1.086164 1.003270 1 -6.626126 0.110314 -0.068849 1 -5.956179 -1.402358 -0.758214 1 -3.429892 -1.275030 0.847279 1 0.772614 -2.554208 2.107912 1 0.031328 1.618556 1.307723 6 0.918895 1.791796 0.718569 7 2.150412 1.328117 0.971745 7 0.952052 2.468892 -0.437564 6 2.992029 1.711492 -0.056966 6 2.555209 0.555920 2.154356 6 2.239262 2.428137 -0.941759 6 -0.202418 3.123542 -1.072330 1 4.035789 1.439851 -0.069841 1 3.191416 1.176347 2.791667 1 1.658370 0.251344 2.693391 1 3.096760 -0.330735 1.819806 1 2.502919 2.904757 -1.872859 1 -0.072597 4.208162 -1.029384 1 -0.260992 2.796713 -2.113225 1 -1.102133 2.821046 -0.533482 ------------------------------ File con3-mmim-11 Molecule 8c Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -920.044658134 Enthalpy correction 0.38264 Solvated B97-D energy -920.110202307 Counterpoise correction 0.001441604 Dissociation energy 20.6 Dissociation enthalpy 18.9 Solvated dissociation energy 7.9 Solvated dissociation enthalpy 6.2 B97-D/6-311++G(2d,2p) geometry: 6 -1.207300 -2.103063 0.610767 6 -1.702258 -1.664820 -0.627949 6 -0.897456 -0.846793 -1.446394 6 0.368801 -0.467326 -1.020146 6 0.867196 -0.869978 0.233780 6 0.065877 -1.693362 1.028839 1 0.984420 0.156092 -1.662070 1 0.440738 -2.031640 1.992300 8 -2.936657 -1.961774 -1.122257 6 2.227878 -0.423483 0.707306 6 3.353795 -0.918253 -0.202488 1 -1.793645 -2.757708 1.245441 6 -3.732752 -2.922587 -0.406738 1 -3.197035 -3.875473 -0.313611 1 -3.994404 -2.549739 0.593296 1 -4.637435 -3.056457 -1.001466 8 2.239348 1.031273 0.768548 1 3.159340 1.280804 0.945575 8 4.570831 -0.405387 0.322673 1 2.410878 -0.816907 1.716689 1 3.358452 -2.020636 -0.213795 6 5.702332 -0.761306 -0.479130 1 5.596412 -0.366752 -1.501926 1 6.580618 -0.319525 -0.002394 1 5.817546 -1.854807 -0.524530 1 3.193939 -0.559180 -1.233722 1 -1.281675 -0.542737 -2.415338 1 0.152207 1.717343 1.265407 6 -0.754143 1.891026 0.704196 7 -0.815251 2.532909 -0.469618 7 -1.982590 1.454888 1.012246 6 -2.119126 2.498822 -0.929567 6 0.336042 3.131557 -1.161943 6 -2.853075 1.821467 0.001005 6 -2.345317 0.722826 2.233062 1 -2.406252 2.947749 -1.867370 1 0.320392 4.216914 -1.030352 1 1.245520 2.703106 -0.737216 1 0.268866 2.884757 -2.223788 1 -3.900159 1.564582 0.027482 1 -2.972070 1.357681 2.865275 1 -2.878513 -0.186348 1.951323 1 -1.429842 0.451594 2.759543 ------------------------------ File con3-mmim-6 Molecule 8d Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -920.044722892 Enthalpy correction 0.38271 Solvated B97-D energy -920.109241644 Counterpoise correction 0.001855052 Dissociation energy 20.4 Dissociation enthalpy 18.6 Solvated dissociation energy 7.0 Solvated dissociation enthalpy 5.3 B97-D/6-311++G(2d,2p) geometry: 6 1.343235 -1.312130 -1.092311 6 1.838452 -1.501829 0.205205 6 0.938285 -1.755156 1.255482 6 -0.431001 -1.771231 1.012997 6 -0.947919 -1.543221 -0.275548 6 -0.038906 -1.340032 -1.318744 1 -1.102670 -1.969414 1.843230 1 -0.411340 -1.198570 -2.326956 8 3.159188 -1.438355 0.555902 6 -2.451983 -1.556121 -0.519405 6 -3.256279 -0.860927 0.587966 1 2.015176 -1.151775 -1.927573 6 4.125707 -1.346799 -0.505302 1 4.029022 -2.198927 -1.189340 1 4.002407 -0.410332 -1.066731 1 5.101896 -1.366121 -0.018180 8 -2.718230 -0.951775 -1.797017 1 -3.595076 -1.235547 -2.080640 8 -2.779460 0.470863 0.787185 1 -2.796388 -2.603148 -0.532672 1 -4.316918 -0.837390 0.289685 6 -3.587522 1.186760 1.729068 1 -3.581973 0.687709 2.710238 1 -3.159615 2.189076 1.823989 1 -4.624880 1.264710 1.371843 1 -3.185613 -1.433195 1.527059 1 1.330778 -1.946020 2.249666 1 -0.667425 0.996052 0.797435 6 0.161629 1.492467 0.310798 7 1.389396 1.690963 0.811034 7 0.131466 1.972676 -0.938743 6 2.169523 2.304214 -0.152865 6 1.846150 1.298376 2.151679 6 1.378372 2.480725 -1.252283 6 -1.036506 1.930856 -1.833416 1 3.200797 2.563057 0.028717 1 2.229950 2.180975 2.669820 1 0.998856 0.883528 2.697561 1 2.624755 0.538683 2.051713 1 1.589645 2.922771 -2.213363 1 -1.350542 2.954051 -2.056855 1 -0.756056 1.412622 -2.752495 1 -1.835337 1.378860 -1.337869 ------------------------------ File con3-mmim-10 Molecule 8e Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -920.044386865 Enthalpy correction 0.38274 Solvated B97-D energy -920.108635003 Counterpoise correction 0.001779429 Dissociation energy 20.2 Dissociation enthalpy 18.5 Solvated dissociation energy 6.7 Solvated dissociation enthalpy 5.0 B97-D/6-311++G(2d,2p) geometry: 6 1.748917 0.022192 -1.531153 6 2.352974 -0.874059 -0.629629 6 1.565927 -1.860815 -0.015675 6 0.191930 -1.917321 -0.279319 6 -0.425579 -1.018026 -1.154381 6 0.387019 -0.061427 -1.793422 1 -0.392621 -2.682237 0.221507 1 -0.061837 0.626775 -2.501772 8 3.687509 -0.697734 -0.420496 6 -1.913599 -1.088166 -1.466317 6 -2.773055 -1.739569 -0.379490 1 2.371119 0.760152 -2.028429 6 4.373789 -1.670666 0.384843 1 3.989992 -1.668699 1.414588 1 4.265667 -2.674638 -0.044772 1 5.422790 -1.371056 0.378780 8 -2.382147 0.257683 -1.737970 1 -3.247244 0.181304 -2.159196 8 -2.619845 -1.047424 0.858498 1 -2.056711 -1.696432 -2.373978 1 -3.827694 -1.705118 -0.699932 6 -3.501150 -1.562394 1.863910 1 -3.291329 -2.624695 2.061799 1 -3.328807 -0.978679 2.772613 1 -4.551469 -1.455663 1.554409 1 -2.497378 -2.800556 -0.264864 1 2.006666 -2.584436 0.660524 1 -1.618767 1.015514 0.507163 6 -0.691893 1.545996 0.668854 7 0.258409 1.201224 1.548080 7 -0.270585 2.625249 -0.004556 6 1.321078 2.077824 1.425696 6 0.166372 0.080367 2.493941 6 0.989044 2.972712 0.450224 6 -1.015671 3.297474 -1.078092 1 2.212010 1.982478 2.025746 1 -0.034082 0.467052 3.497392 1 -0.638426 -0.575487 2.160921 1 1.110844 -0.465156 2.476211 1 1.534107 3.808005 0.039805 1 -1.457066 4.222473 -0.696960 1 -0.324174 3.523223 -1.892929 1 -1.789278 2.615906 -1.432521 ------------------------------ File con3-mmim-7 Molecule 8f Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -920.044304761 Enthalpy correction 0.38275 Solvated B97-D energy -920.108598706 Counterpoise correction 0.001780018 Dissociation energy 20.2 Dissociation enthalpy 18.4 Solvated dissociation energy 6.7 Solvated dissociation enthalpy 4.9 B97-D/6-311++G(2d,2p) geometry: 6 1.822275 -0.897277 -1.155078 6 2.083315 -1.453842 0.108822 6 1.013869 -1.955341 0.870879 6 -0.290539 -1.863611 0.395587 6 -0.573842 -1.275965 -0.848664 6 0.505979 -0.822640 -1.618824 1 -1.094339 -2.249357 1.013498 1 0.315165 -0.391104 -2.596277 8 3.316221 -1.546335 0.680393 6 -1.990922 -1.151346 -1.387382 6 -3.100168 -1.284384 -0.341325 1 2.630289 -0.537102 -1.781570 6 4.453092 -1.167544 -0.113272 1 4.504556 -1.770864 -1.028482 1 4.408106 -0.101890 -0.376950 1 5.326103 -1.360357 0.511972 8 -2.090836 0.125005 -2.072117 1 -2.912148 0.118150 -2.579802 8 -2.950313 -0.294623 0.675472 1 -2.165969 -1.955175 -2.120442 1 -4.073519 -1.158989 -0.844247 6 -4.041195 -0.322894 1.603810 1 -4.097449 -1.297197 2.113086 1 -3.858863 0.466028 2.339012 1 -4.995275 -0.130634 1.090909 1 -3.082187 -2.295414 0.097795 1 1.226981 -2.417830 1.830056 1 -1.365497 1.274364 0.014829 6 -0.379746 1.647802 0.250346 7 0.276477 1.444957 1.400654 7 0.410564 2.358571 -0.565490 6 1.523575 2.038080 1.315931 6 -0.260995 0.730372 2.566986 6 1.608036 2.611599 0.080315 6 0.066596 2.761746 -1.936148 1 2.233201 1.990659 2.126736 1 -0.521394 1.452741 3.346057 1 -1.140919 0.173765 2.243953 1 0.499391 0.036871 2.929428 1 2.404431 3.165288 -0.391369 1 -0.169484 3.829248 -1.957010 1 0.921699 2.556348 -2.584054 1 -0.789417 2.168916 -2.259787 ------------------------------ File con3-mmim-8 Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -920.043213308 Enthalpy correction 0.38284 Solvated B97-D energy -920.107867507 Counterpoise correction 0.001468424 Dissociation energy 19.7 Dissociation enthalpy 17.9 Solvated dissociation energy 6.4 Solvated dissociation enthalpy 4.6 B97-D/6-311++G(2d,2p) geometry: 6 1.061064 -1.110413 -1.444434 6 1.211425 -1.904949 -0.298525 6 0.170790 -1.961894 0.648527 6 -0.976586 -1.196365 0.478722 6 -1.127504 -0.361825 -0.646041 6 -0.106806 -0.352208 -1.601271 1 -1.770580 -1.245461 1.216556 1 -0.217231 0.264274 -2.491299 8 2.325769 -2.635172 0.004107 6 -2.308317 0.579224 -0.792450 6 -3.693099 -0.080247 -0.737153 1 1.830753 -1.077122 -2.206854 6 3.345937 -2.746483 -1.004071 1 2.932590 -3.178781 -1.923734 1 3.786414 -1.764661 -1.225957 1 4.103625 -3.410306 -0.585020 8 -2.222408 1.642496 0.197619 1 -2.824730 1.393841 0.915923 8 -3.974023 -0.423726 0.617869 1 -2.234305 1.070423 -1.770284 1 -4.448488 0.633665 -1.104224 6 -5.303280 -0.935612 0.779448 1 -5.433425 -1.862239 0.201148 1 -5.436055 -1.143843 1.843869 1 -6.047167 -0.194745 0.449444 1 -3.706290 -0.973379 -1.381202 1 0.283069 -2.618169 1.506551 1 -0.023285 1.392519 1.117893 6 1.004569 1.528851 0.815179 7 2.082204 0.908765 1.315072 7 1.400508 2.322014 -0.189436 6 3.197670 1.311029 0.601895 6 2.093398 -0.039018 2.439427 6 2.769155 2.197740 -0.343779 6 0.511628 3.157682 -1.011213 1 4.184371 0.941607 0.833130 1 2.733062 0.357834 3.232137 1 1.073157 -0.157157 2.803346 1 2.467663 -1.002138 2.085383 1 3.311539 2.748615 -1.096179 1 0.840541 4.197868 -0.946944 1 0.560360 2.813053 -2.047204 1 -0.505347 3.056189 -0.630831 ------------------------------ File cglu-mmimcl-19_100 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1531.158796980 Enthalpy correction 0.41250 Solvated B97-D energy -1531.188489780 Counterpoise correction 0.003075368 Dissociation energy 21.5 Dissociation enthalpy 20.0 Solvated dissociation energy 14.1 Solvated dissociation enthalpy 12.6 B97-D/6-311++G(2d,2p) geometry: 1 0.907666 -2.006210 1.827761 1 0.242544 -0.708006 2.849543 1 1.759966 -1.535251 3.348960 1 1.395075 1.601771 2.815631 1 3.162434 1.525402 -1.790056 1 3.897145 -0.081824 -1.590444 1 4.747084 1.372214 -0.940023 1 2.887695 2.784417 0.779800 6 1.160813 -1.186424 2.502500 6 1.932471 1.173438 1.985533 6 3.777728 0.904620 -1.135279 6 2.653021 1.751496 0.980331 7 1.913192 -0.186351 1.734577 7 3.061464 0.733854 0.138399 6 2.601169 -0.433373 0.608140 1 2.693942 -1.379749 0.069758 17 2.621002 -2.381669 -2.008035 1 -2.231257 -3.479579 1.272911 1 -1.910212 -3.808567 -0.450123 1 -3.568834 -4.028383 0.207387 6 -2.655895 -3.426805 0.256541 1 -2.380156 3.619429 -0.868043 1 -1.173002 3.836374 -2.174379 1 -0.842982 4.483508 -0.534365 6 -1.308210 3.668578 -1.096015 8 -3.048359 -2.086458 -0.055159 1 -0.816452 1.876980 1.051594 8 -1.172309 1.327429 1.778316 1 -2.971055 0.498595 2.249228 1 -3.092659 2.021030 1.332305 6 -2.536991 1.075611 1.424278 8 -0.641023 2.460563 -0.698831 1 0.750904 -2.361748 -1.044853 8 0.024073 -2.195107 -0.393284 1 1.360637 -0.662034 -2.076322 8 0.807441 0.158444 -2.102210 8 -2.487374 1.025511 -1.067451 1 -1.308492 -1.509863 -1.854019 1 -1.137870 1.495563 -2.461804 1 0.299454 0.375786 -0.094148 1 -3.820152 0.063116 0.073761 1 -1.571355 -1.262964 1.137420 6 -1.141190 1.290936 -1.385267 6 -0.161267 0.147725 -1.062709 6 -0.879948 -1.205756 -0.888162 6 -2.025875 -1.105782 0.146263 6 -2.746321 0.264923 0.135677 ------------------------------ File cglu-mmimcl-19_200 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1531.157436710 Enthalpy correction 0.41246 Solvated B97-D energy -1531.187749520 Counterpoise correction 0.003075368 Dissociation energy 20.6 Dissociation enthalpy 19.2 Solvated dissociation energy 13.7 Solvated dissociation enthalpy 12.2 B97-D/6-311++G(2d,2p) geometry: 1 0.892207 3.110848 -0.259992 1 2.500149 2.989490 -1.013117 1 2.325369 3.855183 0.547758 1 1.251069 2.187996 2.541195 1 3.870197 -1.982819 1.424197 1 3.385378 -1.783090 -0.303697 1 2.194149 -2.370191 0.873722 1 1.817972 -0.493528 2.982815 6 1.963574 3.024463 -0.064752 6 1.750937 1.460880 1.922276 6 3.059979 -1.719811 0.737782 6 2.029622 0.142348 2.138735 7 2.201236 1.764480 0.648992 7 2.640408 -0.333432 0.993003 6 2.733031 0.662189 0.101356 1 3.064043 0.521593 -0.931131 17 2.777231 -0.763297 -2.791697 1 -2.097196 -4.925500 -0.226540 1 -0.897576 -4.085661 0.810338 1 -0.681270 -4.096160 -0.962679 6 -1.424513 -4.064582 -0.158593 1 -3.433352 2.787844 0.502883 1 -2.532938 3.706848 -0.743941 1 -2.168089 3.960626 0.994797 6 -2.461847 3.224149 0.241499 8 -2.257157 -2.904095 -0.249958 1 -1.341442 1.156341 1.741446 8 -1.444406 0.368228 2.309031 1 -2.801048 -1.131825 2.529118 1 -3.524973 0.439076 2.100915 6 -2.676300 -0.236150 1.909199 8 -1.435796 2.217456 0.224523 1 1.116417 -1.642499 -1.752070 8 0.490455 -1.923292 -1.041562 1 1.115031 0.370046 -2.169093 8 0.383932 0.963453 -1.859780 8 -2.850112 0.444903 -0.471330 1 -1.227553 -1.272552 -2.046202 1 -1.884832 1.664592 -1.719039 1 0.104594 0.388525 0.128359 1 -3.684299 -1.202516 0.304294 1 -0.944298 -1.812999 0.925570 6 -1.687769 1.178123 -0.757043 6 -0.398235 0.343230 -0.848691 6 -0.705031 -1.148467 -1.086550 6 -1.604427 -1.668530 0.055017 6 -2.734156 -0.677413 0.440083 ------------------------------ File cglu-mmimcl-19 Molecule 9a,2g Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1531.156453690 Enthalpy correction 0.41184 Solvated B97-D energy -1531.189612540 MP2/6-311++G(2d,2p) energy -1528.586277809 SCS-MP2 energy -1528.494948904 Counterpoise correction 0.002811147 Dissociation energy 20.2 Dissociation enthalpy 19.1 Solvated dissociation energy 15.0 Solvated dissociation enthalpy 13.9 MP2 CP correction 0.011503069 SCS-MP2 CP correction 0.011597350 MP2 dissociation energy 20.8 SCS-MP2 dissociation energy 17.2 B97-D/6-311++G(2d,2p) geometry: 6 -2.783101 0.360952 -0.151967 6 -1.973045 -0.880753 0.264140 6 -0.769303 -1.104848 -0.662985 6 0.018561 0.198348 -0.931000 6 -0.922105 1.353833 -1.283622 1 -1.609864 -0.718674 1.290366 1 -3.274551 0.156249 -1.118365 1 0.513312 0.487842 0.009183 1 -1.421506 1.154836 -2.251110 1 -1.145059 -1.479052 -1.627411 8 -1.924145 1.505796 -0.266002 8 0.941689 0.070384 -1.998664 1 1.417181 -0.795107 -1.945883 8 0.065913 -2.086033 -0.043378 1 0.779020 -2.363809 -0.671678 8 -0.184663 2.536703 -1.338190 6 -3.853688 0.732093 0.874442 1 -4.452831 1.563724 0.474038 1 -4.500665 -0.132467 1.039320 8 -3.296432 1.080235 2.148821 1 -2.673304 1.799146 1.980276 8 -2.884975 -1.978504 0.229554 6 -0.887297 3.613131 -1.974278 1 -1.778751 3.897449 -1.400228 1 -0.191042 4.455112 -2.019106 1 -1.183566 3.326748 -2.995002 6 -2.615165 -3.008794 1.184590 1 -1.680365 -3.532193 0.952732 1 -2.556408 -2.585196 2.201130 1 -3.458972 -3.704016 1.132198 17 2.594548 -2.567246 -1.741885 1 2.922204 -1.453565 0.174246 6 2.814021 -0.508050 0.718553 7 3.145172 0.684309 0.204846 7 2.203544 -0.299116 1.896080 6 2.726492 1.680590 1.064813 6 3.765953 0.882148 -1.115131 6 2.135906 1.062442 2.131088 6 1.605221 -1.359881 2.719353 1 2.860981 2.725505 0.836726 1 4.735363 1.371795 -0.983254 1 3.879270 -0.099845 -1.580814 1 3.087938 1.485680 -1.721046 1 1.667290 1.464212 3.015207 1 2.389727 -2.028884 3.082323 1 1.100087 -0.889371 3.564875 1 0.888857 -1.905059 2.098436 ------------------------------ File cglu-mmimcl-1 Molecule 9b Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1531.157041580 Enthalpy correction 0.41203 Solvated B97-D energy -1531.188815290 MP2/6-311++G(2d,2p) energy -1528.587910512 SCS-MP2 energy -1528.495804332 Counterpoise correction 0.003441130 Dissociation energy 20.2 Dissociation enthalpy 19.0 Solvated dissociation energy 14.1 Solvated dissociation enthalpy 12.9 MP2 CP correction 0.013228333 SCS-MP2 CP correction 0.013285021 MP2 dissociation energy 20.7 SCS-MP2 dissociation energy 16.7 B97-D/6-311++G(2d,2p) geometry: 6 -0.424121 -1.806667 -0.970318 6 -1.092733 -1.377510 0.352912 6 -0.115195 -1.577793 1.514165 6 1.261568 -0.965456 1.267389 6 1.786980 -1.479921 -0.076221 1 -1.404430 -0.326703 0.291828 1 -0.286096 -2.901705 -0.934376 1 1.171198 0.124253 1.196151 1 1.925338 -2.577907 -0.025401 1 0.020420 -2.662898 1.649824 8 0.857271 -1.160816 -1.110611 8 2.185755 -1.324278 2.296749 1 1.708801 -1.246898 3.133968 8 -0.619633 -1.005664 2.735887 1 -1.473108 -1.432654 2.892083 8 2.994976 -0.843785 -0.375022 6 -1.231574 -1.468445 -2.229763 1 -0.710703 -1.912225 -3.087554 1 -2.213998 -1.953879 -2.144198 8 -1.343712 -0.081735 -2.494706 1 -2.044759 0.335837 -1.931841 8 -2.213778 -2.221144 0.655137 6 0.000474 2.105201 -0.253122 6 2.164683 2.407690 0.125688 6 1.495272 2.675370 1.286147 7 0.149642 2.482249 1.026048 1 -0.977790 1.891485 -0.705962 1 3.218729 2.401886 -0.098721 1 1.854426 2.956820 2.263148 7 1.215642 2.057718 -0.816331 6 -0.948875 2.548835 2.003697 1 -1.891256 2.482694 1.450243 1 -0.859631 1.698558 2.686609 1 -0.879999 3.494225 2.548272 6 1.480014 1.665810 -2.207221 1 1.722024 2.557188 -2.794344 1 2.313374 0.962461 -2.201963 1 0.587759 1.166206 -2.590059 17 -3.159065 1.645758 -0.697020 6 3.724113 -1.492874 -1.426579 1 3.930855 -2.540165 -1.159895 1 3.166096 -1.461692 -2.371857 1 4.667991 -0.950763 -1.530311 6 -3.508576 -1.646961 0.396411 1 -3.672895 -1.474426 -0.673988 1 -4.234801 -2.375578 0.769992 1 -3.623890 -0.683324 0.905485 ------------------------------ File cglu-mmimcl-13_100 Molecule 9c Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1531.155354940 Enthalpy correction 0.41191 Solvated B97-D energy -1531.187903220 Counterpoise correction 0.002966285 Dissociation energy 19.4 Dissociation enthalpy 18.3 Solvated dissociation energy 13.8 Solvated dissociation enthalpy 12.7 B97-D/6-311++G(2d,2p) geometry: 1 0.907033 -2.016965 -4.583526 1 1.793223 -1.464912 -3.120002 1 0.977229 -0.270777 -4.162978 6 0.920590 -1.289507 -3.765677 1 -4.365215 0.570988 1.536542 1 -3.562222 0.898244 3.102896 1 -3.366391 -0.701793 2.312377 6 -3.469357 0.378177 2.145295 17 2.801200 1.273965 -1.432505 1 -0.138520 0.158190 3.949421 1 1.361085 -2.057492 3.169472 1 2.549843 -2.373062 0.671488 1 3.381373 -0.894768 0.094170 1 3.956187 -1.719413 1.589595 6 3.085009 -1.471411 0.976023 1 0.616402 2.911689 3.375113 1 0.965677 3.040028 1.624378 1 -0.611954 2.404878 2.158084 6 0.452599 2.459616 2.392776 1 2.367226 1.204263 0.654761 7 2.161096 -0.632772 1.759335 6 1.944008 0.667734 1.522495 6 1.352001 -1.041982 2.805718 6 0.622861 0.047165 3.194504 7 1.011750 1.100143 2.386115 8 -0.300186 -1.493968 -3.033590 1 -0.080506 -2.325280 1.077475 8 0.202599 -2.948450 0.393414 1 -0.517965 -3.495130 -1.443906 1 -1.726345 -3.554697 -0.124865 6 -0.882790 -2.988744 -0.547741 8 -2.304464 0.913137 1.500580 1 0.901292 1.462317 -2.325525 8 -0.015068 1.499997 -2.707706 1 -1.076599 2.976615 -1.403967 8 -1.540673 2.608397 -0.633895 8 -1.620881 -0.925004 0.329716 1 -1.816235 0.625534 -2.469970 1 -3.065418 0.407699 -0.350111 1 -0.130904 1.214425 0.005582 1 -2.302657 -1.679201 -1.498717 1 0.629815 -0.795810 -1.306350 6 -2.109759 0.419115 0.207497 6 -1.082618 1.264169 -0.541129 6 -0.852649 0.651332 -1.941167 6 -0.356896 -0.799954 -1.792230 6 -1.364747 -1.587367 -0.926368 ------------------------------ File cglu-mmimcl-12 Molecule 9d Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1531.154907070 Enthalpy correction 0.41223 Solvated B97-D energy -1531.188261540 Counterpoise correction 0.003273686 Dissociation energy 18.9 Dissociation enthalpy 17.6 Solvated dissociation energy 13.9 Solvated dissociation enthalpy 12.5 B97-D/6-311++G(2d,2p) geometry: 6 -2.063970 -1.072537 -0.503723 6 -0.570921 -1.087199 -0.889273 6 -0.190486 0.232320 -1.568086 6 -0.594010 1.432497 -0.673225 6 -2.040788 1.299090 -0.175252 1 -0.012778 -1.160882 0.044665 1 -2.691177 -0.899225 -1.395803 1 0.051490 1.433823 0.212541 1 -2.744684 1.417773 -1.021681 1 -0.759413 0.339066 -2.506791 8 -2.264011 0.001992 0.425519 8 -0.462460 2.649057 -1.377499 1 0.461643 2.951700 -1.229649 8 1.202314 0.208270 -1.851685 1 1.600987 1.090035 -1.657599 8 -2.267310 2.255269 0.806637 6 -2.519424 -2.385260 0.142033 1 -3.442415 -2.203838 0.700872 1 -2.727431 -3.110116 -0.656769 8 -1.577867 -2.935565 1.075047 1 -0.837132 -3.248270 0.538779 8 -0.196802 -2.279647 -1.598572 7 1.137141 -0.266332 2.165447 6 1.215675 -1.646318 2.247853 6 2.197117 -2.037692 1.381180 6 2.038064 0.170560 1.270420 7 2.693146 -0.891641 0.787214 1 2.192558 1.197866 0.904103 6 0.131243 0.577742 2.826316 1 -0.845614 0.381073 2.376110 1 0.400389 1.622829 2.666538 1 0.123208 0.351491 3.895636 6 3.683765 -0.824975 -0.297665 1 4.596520 -1.336332 0.020611 1 3.876871 0.229552 -0.510048 1 3.250867 -1.292409 -1.184588 1 2.570021 -3.017720 1.129504 1 0.548448 -2.217859 2.872506 17 2.581863 2.737940 -0.612664 6 -0.583146 -2.315451 -2.976991 1 -1.665977 -2.163261 -3.101500 1 -0.039662 -1.557674 -3.555817 1 -0.318900 -3.312570 -3.340734 6 -3.656930 2.480374 1.079795 1 -4.129305 1.580785 1.496407 1 -3.700076 3.295097 1.807223 1 -4.182650 2.780572 0.160708 ------------------------------ File cglu-mmimcl-13 Molecule 9e Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1531.153129030 Enthalpy correction 0.41167 Solvated B97-D energy -1531.187876260 Counterpoise correction 0.003187915 Dissociation energy 17.9 Dissociation enthalpy 16.9 Solvated dissociation energy 13.7 Solvated dissociation enthalpy 12.7 B97-D/6-311++G(2d,2p) geometry: 6 -2.019131 -1.224848 -0.701654 6 -0.541582 -1.107577 -1.122391 6 -0.215778 0.325851 -1.575351 6 -0.785567 1.414796 -0.631864 6 -2.236491 1.114547 -0.247347 1 0.090704 -1.368205 -0.264224 1 -2.642974 -1.090245 -1.602968 1 -0.204341 1.414968 0.297383 1 -2.896403 1.204776 -1.131988 1 -0.688751 0.476176 -2.559480 8 -2.343921 -0.229921 0.270352 8 -0.723869 2.684642 -1.249696 1 0.150400 3.067367 -1.011368 8 1.204242 0.441392 -1.696968 1 1.484245 1.361194 -1.479982 8 -2.627226 1.982622 0.764277 6 -2.373814 -2.584066 -0.119788 1 -3.432111 -2.569211 0.175933 1 -2.216243 -3.337490 -0.901296 8 -1.541568 -2.867281 1.028573 1 -1.827793 -3.720946 1.371066 8 -0.357680 -2.070217 -2.166986 7 1.057598 -0.407116 2.056848 6 1.408142 -1.745781 2.031233 6 2.525224 -1.847220 1.252376 6 1.929807 0.287208 1.309522 7 2.832368 -0.570679 0.818302 1 1.913995 1.357288 1.054077 6 -0.130181 0.152901 2.717578 1 -1.023635 -0.259552 2.242941 1 -0.118961 1.235769 2.587189 1 -0.097076 -0.096548 3.781762 6 3.879424 -0.202343 -0.144830 1 4.846377 -0.555126 0.224575 1 3.871028 0.885741 -0.251151 1 3.636019 -0.656061 -1.108169 1 3.112689 -2.704697 0.965615 1 0.814554 -2.495568 2.526687 17 2.232618 3.074768 -0.296022 6 -4.046081 2.034939 0.959029 1 -4.435069 1.066391 1.301184 1 -4.225237 2.798165 1.720819 1 -4.549953 2.324174 0.024069 6 0.987002 -2.520866 -2.333839 1 1.633089 -1.725059 -2.723194 1 1.394467 -2.880126 -1.373805 1 0.947125 -3.353609 -3.043577 ------------------------------ File cglu-mmimcl-3-finish Molecule 9f Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1531.151041020 Enthalpy correction 0.41240 Solvated B97-D energy -1531.185064270 Counterpoise correction 0.003595661 Dissociation energy 16.3 Dissociation enthalpy 14.9 Solvated dissociation energy 11.7 Solvated dissociation enthalpy 10.2 B97-D/6-311++G(2d,2p) geometry: 1 3.819053 -3.372576 0.383623 1 2.109841 -3.267635 0.924399 1 3.344961 -2.252000 1.709686 6 3.041282 -2.699828 0.758600 1 0.037802 4.237112 0.599608 1 -1.182933 4.550024 -0.682649 1 0.545892 4.368530 -1.117512 6 -0.251205 4.032102 -0.436025 17 -0.411391 0.827176 4.139579 1 -2.719961 0.280538 2.841953 1 -3.691979 0.533673 -2.090270 1 -2.149466 -0.309830 -2.440042 1 -2.113668 1.398018 -1.939544 6 -2.635003 0.446458 -1.822479 1 -0.446322 -2.497617 1.708494 1 -2.004484 -2.783358 2.560253 1 -0.879713 -1.478091 3.107407 6 -1.272374 -2.032423 2.248127 7 -2.530031 0.033087 -0.419400 1 -3.561117 1.653665 0.555806 1 -1.307879 -1.717827 -0.612253 7 -1.921301 -1.055619 1.361107 6 -2.642673 0.044021 1.791050 6 -3.024918 0.726072 0.670168 6 -1.857023 -1.036708 0.021304 8 2.851437 -1.707775 -0.258845 1 0.811272 -2.851175 -1.733492 8 0.314464 -2.199476 -2.243205 1 2.215620 -1.606939 -2.870166 1 0.838059 -0.620171 -3.429213 6 1.260393 -1.159832 -2.576392 8 -0.512618 2.632113 -0.624479 1 1.195927 -0.035277 2.945362 8 1.753539 -0.535911 2.301755 1 0.582313 2.073341 2.702107 8 1.002344 2.328180 1.843502 8 0.401860 0.734410 -1.386005 1 2.813841 0.662389 0.974006 1 1.538409 2.357287 -0.751440 1 -0.224009 0.799340 1.200793 1 2.431275 0.395660 -1.682801 1 0.830211 -1.482678 0.133122 6 0.619831 1.808219 -0.467938 6 0.740695 1.256042 0.956910 6 1.834128 0.163560 1.063835 6 1.713636 -0.860381 -0.079432 6 1.513558 -0.166880 -1.438248 ------------------------------ File cglu-mmimcl-10 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1531.151156190 Enthalpy correction 0.41215 Solvated B97-D energy -1531.188653190 Counterpoise correction 0.003637189 Dissociation energy 16.3 Dissociation enthalpy 15.1 Solvated dissociation energy 13.9 Solvated dissociation enthalpy 12.6 B97-D/6-311++G(2d,2p) geometry: 17 -3.683085 0.931563 -0.910028 1 -2.018925 -3.143787 0.938383 1 -3.503864 -0.786250 1.159146 1 -2.766796 1.610485 1.427272 1 -2.397327 1.453950 3.192582 1 -1.130005 1.971293 2.015225 6 -2.010768 1.348382 2.174042 1 1.581582 -2.215491 1.902727 1 0.528699 -3.583503 2.419395 1 0.753586 -3.192550 0.673141 6 0.679856 -2.787841 1.683273 1 0.481104 -0.064212 2.378259 7 -1.640043 -0.055129 1.935894 6 -0.415782 -0.583229 2.079567 6 -2.494815 -1.029823 1.456007 6 -1.755578 -2.172301 1.323200 7 -0.465024 -1.872405 1.719685 8 2.119219 2.669397 -0.369534 1 3.485308 0.246118 2.571554 8 2.830030 0.008607 1.907005 1 3.980649 1.194343 0.612394 1 4.121576 -0.580130 0.367991 6 3.436088 0.243880 0.609267 8 0.276504 -2.339947 -1.621466 1 -1.757272 1.907438 -0.895764 8 -0.858825 2.244825 -0.654497 1 -2.133898 0.159091 -2.204579 8 -1.236242 -0.097060 -2.527346 8 1.704170 -0.939623 -0.520610 1 0.489549 1.753316 -2.165483 1 1.296616 -0.805266 -2.557936 1 -0.924650 -0.365719 -0.503346 1 2.880042 0.524624 -1.421272 1 0.983201 1.399365 0.807874 6 0.766151 -1.033270 -1.613849 6 -0.384402 -0.050207 -1.401626 6 0.152109 1.389884 -1.180181 6 1.358568 1.467955 -0.223186 6 2.363118 0.325941 -0.465962 6 1.539400 3.825308 0.244651 1 0.616627 4.130310 -0.260111 1 1.314187 3.624768 1.306087 1 2.292575 4.616704 0.176535 6 1.178909 -3.281247 -2.215763 1 1.409280 -2.990301 -3.251167 1 2.113427 -3.353814 -1.641102 1 0.665972 -4.247090 -2.216187 ------------------------------ File con3-mmimcl-14 Molecule 2h,10a Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1380.504774260 Enthalpy correction 0.38428 Solvated B97-D energy -1380.537208270 MP2/6-311++G(2d,2p) energy -1378.122421721 SCS-MP2 energy -1378.036663314 Counterpoise correction 0.002614257 Dissociation energy 18.1 Dissociation enthalpy 16.7 Solvated dissociation energy 14.0 Solvated dissociation enthalpy 12.7 MP2 CP correction 0.011518639 SCS-MP2 CP correction 0.011603817 MP2 dissociation energy 19.3 SCS-MP2 dissociation energy 14.9 B97-D/6-311++G(2d,2p) geometry: 6 2.186286 -1.200484 -1.460293 6 2.635623 -0.681802 -0.238108 6 1.729140 -0.528958 0.824820 6 0.389768 -0.867181 0.661329 6 -0.085056 -1.375699 -0.563571 6 0.833094 -1.545710 -1.602186 1 -0.309664 -0.704743 1.477427 1 0.489430 -1.952510 -2.551481 8 3.926614 -0.283249 0.016877 6 -1.560031 -1.697959 -0.761138 6 -2.061853 -2.681841 0.316434 1 2.866851 -1.345724 -2.292174 6 4.892301 -0.492917 -1.015970 1 4.964298 -1.557767 -1.277528 1 4.637960 0.081687 -1.919068 1 5.844749 -0.144005 -0.610860 8 -2.355592 -0.503189 -0.826114 1 -2.487669 -0.160467 0.096582 8 -3.316854 -3.278337 0.017828 1 -1.683535 -2.184002 -1.737201 1 -1.343535 -3.508461 0.387101 6 -4.450455 -2.456434 0.334986 1 -4.572893 -1.644869 -0.392609 1 -5.322966 -3.117960 0.310866 1 -4.344241 -2.013831 1.336637 1 -2.098710 -2.158412 1.285604 1 2.096799 -0.143454 1.771709 17 -2.588784 0.759445 1.991058 1 0.259974 0.986057 -2.888040 6 -0.445088 1.595114 -2.318712 7 0.232703 2.060029 -1.101533 1 -1.295436 0.977072 -2.014809 1 -0.769363 2.458293 -2.908408 6 -0.321371 2.096606 0.119134 6 1.536569 2.513011 -1.017780 7 0.594396 2.571069 0.976022 1 -1.307280 1.734224 0.436752 6 1.765286 2.833855 0.288849 1 2.182976 2.546631 -1.879777 6 0.385871 2.695578 2.425767 1 2.651304 3.196196 0.784900 1 1.208754 2.191334 2.939669 1 0.364682 3.754071 2.701218 1 -0.566294 2.210594 2.669206 ------------------------------ File con3-mmimcl-8_300 Molecule 10b Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1380.504202600 Enthalpy correction 0.38442 Solvated B97-D energy -1380.539164680 Counterpoise correction 0.002643042 Dissociation energy 17.7 Dissociation enthalpy 16.2 Solvated dissociation energy 15.3 Solvated dissociation enthalpy 13.8 B97-D/6-311++G(2d,2p) geometry: 17 -1.989163 2.129176 1.711349 1 1.723801 0.317033 3.091963 1 0.401596 1.508206 2.834698 1 2.063432 2.076148 3.216944 1 3.886533 0.948163 1.249999 1 1.029345 2.647457 -2.574631 1 -0.300763 1.577802 -1.994123 1 1.113669 0.875608 -2.834746 1 3.488312 1.150527 -1.499605 6 1.470977 1.309058 2.710042 6 2.997693 1.150346 0.674098 6 0.777493 1.666516 -2.159781 6 2.801001 1.243974 -0.673842 7 1.766205 1.347471 1.271595 7 1.452511 1.493479 -0.868034 6 0.841183 1.546739 0.323061 1 -0.221131 1.740329 0.550413 1 0.351851 -1.638375 2.628989 1 -4.543658 -0.325033 -0.817578 1 -3.171215 -2.987819 -1.674905 1 -4.893069 -2.489678 -1.720214 1 -4.386386 -3.897103 -0.730998 6 -4.094207 -2.901369 -1.078828 1 -3.670726 -0.188604 0.730288 1 -2.490139 -0.806495 -2.025413 8 -3.902270 -2.098465 0.078932 1 -2.282407 1.409217 -0.250983 8 -2.274796 1.004741 -1.160073 1 4.329822 -3.034002 1.217358 1 3.856595 -1.985119 -0.160313 1 3.219986 -3.655160 -0.047534 6 3.520663 -2.771220 0.532084 1 1.905969 -2.215974 -1.347606 6 -3.700482 -0.718263 -0.226956 6 -2.400054 -0.418685 -1.003065 8 2.446584 -2.307230 1.351995 1 -0.239528 -1.431124 -2.281753 1 -1.769732 -0.788952 1.675374 6 -0.107965 -1.457418 -1.201356 6 -1.154463 -1.029603 -0.380509 6 -0.977408 -1.113341 1.011885 6 0.219344 -1.569776 1.553341 6 1.282541 -1.939843 0.714169 6 1.113447 -1.902938 -0.676875 ------------------------------ File con3-mmimcl-19 Molecule 10c Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1380.503371550 Enthalpy correction 0.38407 Solvated B97-D energy -1380.538271530 Counterpoise correction 0.002527072 Dissociation energy 17.2 Dissociation enthalpy 16.0 Solvated dissociation energy 14.8 Solvated dissociation enthalpy 13.5 B97-D/6-311++G(2d,2p) geometry: 6 -1.380997 -2.401455 0.698828 6 -1.893221 -1.866689 -0.491248 6 -1.087788 -1.022394 -1.274286 6 0.200461 -0.697582 -0.861855 6 0.728192 -1.211964 0.338314 6 -0.075145 -2.070146 1.092422 1 0.795854 -0.006257 -1.452610 1 0.320176 -2.490422 2.015330 8 -3.162007 -2.093687 -0.970191 6 2.109689 -0.804627 0.834880 6 3.171976 -0.996024 -0.252244 1 -1.972997 -3.070406 1.313899 6 -3.987877 -2.996797 -0.232080 1 -3.524515 -3.991102 -0.166737 1 -4.175031 -2.621117 0.784965 1 -4.929029 -3.060517 -0.782735 8 2.107306 0.534352 1.348684 1 2.166651 1.161350 0.583210 8 4.461944 -0.899264 0.338474 1 2.375528 -1.445289 1.685437 1 3.041459 -1.984955 -0.728716 6 5.481508 -0.801879 -0.648098 1 5.333700 0.088954 -1.280009 1 6.434738 -0.719692 -0.116661 1 5.501576 -1.697382 -1.295060 1 3.038373 -0.216101 -1.019825 1 -1.492344 -0.630665 -2.203445 1 0.177437 2.187248 0.254027 6 -0.879754 1.924775 0.394904 7 -1.810750 2.110451 -0.552201 7 -1.460270 1.299416 1.429422 6 -3.012238 1.581292 -0.117711 6 -1.544005 2.704772 -1.869752 6 -2.791319 1.072723 1.129244 6 -0.776016 0.915545 2.671098 1 -3.897796 1.590935 -0.732608 1 -2.069602 3.660770 -1.950657 1 -0.460856 2.847077 -1.958877 1 -1.899421 2.015525 -2.640655 1 -3.448820 0.560404 1.812869 1 -1.023320 1.632328 3.460428 1 -1.110167 -0.086754 2.946934 1 0.299862 0.897778 2.470621 17 1.933281 2.480851 -1.084407 ------------------------------ File con3-mmimcl-16 Molecule 10d Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1380.503132630 Enthalpy correction 0.38427 Solvated B97-D energy -1380.533374590 Counterpoise correction 0.002776128 Dissociation energy 16.9 Dissociation enthalpy 15.6 Solvated dissociation energy 11.5 Solvated dissociation enthalpy 10.2 B97-D/6-311++G(2d,2p) geometry: 6 2.466654 0.844299 -1.038837 6 3.415889 0.018203 -0.416275 6 3.074182 -1.308739 -0.111957 6 1.794797 -1.783231 -0.427148 6 0.833526 -0.969380 -1.037441 6 1.199386 0.351126 -1.344147 1 1.548290 -2.808519 -0.167900 1 0.470527 1.000452 -1.816201 8 4.631253 0.597558 -0.143030 6 -0.556833 -1.501132 -1.397360 6 -1.115056 -2.502867 -0.377929 1 2.741621 1.866918 -1.282024 6 5.635524 -0.233169 0.446113 1 5.314586 -0.603819 1.430371 1 5.868716 -1.088742 -0.203076 1 6.518181 0.400193 0.558283 8 -1.440511 -0.413052 -1.646604 1 -2.334616 -0.603982 -1.249472 8 -1.071060 -1.969470 0.945575 1 -0.453094 -2.086695 -2.330461 1 -2.155096 -2.723349 -0.656124 6 -1.891710 -2.723010 1.842972 1 -1.552501 -3.771629 1.893216 1 -1.786885 -2.263665 2.831907 1 -2.941554 -2.674794 1.523765 1 -0.532460 -3.439516 -0.420498 1 3.783287 -1.972311 0.370120 1 -2.038022 0.371772 0.766611 6 -1.438590 1.278486 0.706944 7 -0.233379 1.502423 1.254661 7 -1.795582 2.378905 0.028332 6 0.195730 2.769096 0.901088 6 0.558853 0.532143 2.018173 6 -0.786815 3.319893 0.131565 6 -3.020236 2.520858 -0.774558 1 1.154614 3.150370 1.212988 1 0.696335 0.901074 3.039248 1 0.032774 -0.421241 2.006702 1 1.522772 0.409182 1.518046 1 -0.857252 4.283045 -0.348433 1 -3.546521 3.425544 -0.456861 1 -2.738804 2.592673 -1.828716 1 -3.636554 1.626830 -0.616143 17 -4.079758 -0.687976 -0.118640 ------------------------------ File con3-mmimcl-1-finish Molecule 10e Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1380.502592640 Enthalpy correction 0.38410 Solvated B97-D energy -1380.537549730 Counterpoise correction 0.002445960 Dissociation energy 16.8 Dissociation enthalpy 15.6 Solvated dissociation energy 14.4 Solvated dissociation enthalpy 13.1 B97-D/6-311++G(2d,2p) geometry: 6 -2.387392 1.048772 -1.076408 6 -3.115377 0.921341 0.115226 6 -2.430563 0.868999 1.341535 6 -1.040120 0.937097 1.369879 6 -0.290980 1.045245 0.185776 6 -0.987333 1.107206 -1.024156 1 -0.515973 0.901640 2.320068 1 -0.428286 1.208270 -1.952530 8 -4.483875 0.830135 0.191046 6 1.218084 1.176988 0.220305 6 1.579734 2.676540 0.380766 1 -2.890054 1.102953 -2.035841 6 -5.218626 0.957881 -1.028805 1 -5.016984 1.925174 -1.509894 1 -4.967521 0.147629 -1.729098 1 -6.272656 0.892616 -0.750712 8 1.780509 0.408511 1.282842 1 2.576902 -0.035749 0.896538 8 2.966655 2.947406 0.436941 1 1.627679 0.816864 -0.733617 1 1.107602 3.236715 -0.449353 6 3.649464 2.661894 -0.787239 1 3.151058 3.164288 -1.636235 1 4.662028 3.060831 -0.676383 1 3.708363 1.581084 -0.976981 1 1.161523 3.032428 1.329849 1 -3.008015 0.788063 2.258538 6 0.736886 -2.165087 0.095727 6 -1.434690 -2.295039 0.538077 6 -1.286428 -2.246546 -0.817295 7 0.072477 -2.168891 -1.067742 1 1.827978 -2.028062 0.162661 1 -2.318873 -2.325433 1.152939 1 -2.016960 -2.235572 -1.609042 7 -0.164541 -2.248114 1.084483 6 0.716074 -2.028185 -2.380124 1 0.241308 -1.198273 -2.910883 1 1.776822 -1.811931 -2.209588 1 0.595928 -2.954771 -2.949201 6 0.172729 -2.161407 2.509760 1 -0.756557 -2.069784 3.074631 1 0.709282 -3.062350 2.819282 1 0.795127 -1.274351 2.651966 17 3.716387 -1.199733 -0.494079 ------------------------------ File con3-mmimcl-15 Molecule 10f Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1380.502661860 Enthalpy correction 0.38414 Solvated B97-D energy -1380.533533250 Counterpoise correction 0.002769455 Dissociation energy 16.6 Dissociation enthalpy 15.4 Solvated dissociation energy 11.6 Solvated dissociation enthalpy 10.4 B97-D/6-311++G(2d,2p) geometry: 6 2.631008 0.403349 -0.886411 6 3.430514 -0.529935 -0.211445 6 2.897944 -1.793127 0.098794 6 1.591324 -2.107570 -0.263471 6 0.769956 -1.183197 -0.934091 6 1.316560 0.065802 -1.240203 1 1.200939 -3.086737 -0.003002 1 0.702053 0.795610 -1.755623 8 4.725684 -0.309986 0.190556 6 -0.657540 -1.540798 -1.356566 6 -1.388476 -2.447613 -0.357646 1 3.015780 1.382982 -1.148181 6 5.314464 0.944574 -0.156284 1 5.326318 1.087210 -1.246080 1 4.770344 1.779885 0.309539 1 6.336872 0.911066 0.226250 8 -1.381844 -0.354034 -1.662351 1 -2.314560 -0.428104 -1.318658 8 -1.346743 -1.901514 0.960929 1 -0.582820 -2.151707 -2.276316 1 -2.432299 -2.541185 -0.688328 6 -2.299374 -2.532355 1.822172 1 -2.095875 -3.613615 1.901487 1 -2.188590 -2.072175 2.809982 1 -3.317156 -2.360110 1.446973 1 -0.926281 -3.449879 -0.359313 1 3.521367 -2.510677 0.624253 1 -1.989548 0.513253 0.707535 6 -1.290106 1.346503 0.685249 7 -0.094369 1.428074 1.290530 7 -1.488402 2.485273 0.004558 6 0.489924 2.641110 0.974061 6 0.545590 0.370093 2.081087 6 -0.386459 3.305483 0.166676 6 -2.651571 2.772787 -0.849530 1 1.467001 2.911762 1.340219 1 0.657928 0.709087 3.115532 1 -0.075052 -0.522815 2.019608 1 1.520189 0.152935 1.637025 1 -0.326326 4.274864 -0.302093 1 -3.089646 3.725509 -0.538397 1 -2.315205 2.828295 -1.888494 1 -3.369293 1.950096 -0.735169 17 -4.115114 -0.283363 -0.284801 ------------------------------ File con3-mmimcl-8 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1380.501994340 Enthalpy correction 0.38415 Solvated B97-D energy -1380.537451570 Counterpoise correction 0.002678317 Dissociation energy 16.3 Dissociation enthalpy 15.0 Solvated dissociation energy 14.2 Solvated dissociation enthalpy 12.9 B97-D/6-311++G(2d,2p) geometry: 6 1.478860 -0.451569 -1.476459 6 1.868185 -1.599822 -0.776214 6 0.886105 -2.481848 -0.297148 6 -0.462446 -2.202953 -0.507329 6 -0.873746 -1.034478 -1.173990 6 0.116290 -0.177161 -1.662613 1 -1.212567 -2.897912 -0.142731 1 -0.179752 0.722336 -2.191070 8 3.173654 -1.949086 -0.503919 6 -2.360847 -0.745716 -1.391658 6 -3.127679 -0.401809 -0.095792 1 2.216664 0.232536 -1.881144 6 4.195785 -1.162141 -1.115318 1 4.093944 -1.164821 -2.209556 1 4.163477 -0.122655 -0.756169 1 5.143545 -1.623151 -0.827413 8 -2.605394 0.285780 -2.331482 1 -2.349872 1.143377 -1.915183 8 -3.046506 -1.473144 0.858798 1 -2.814418 -1.655792 -1.807341 1 -2.727707 0.530018 0.332371 6 -3.843507 -1.195593 2.004023 1 -4.905294 -1.083436 1.730664 1 -3.732285 -2.040695 2.691612 1 -3.516342 -0.266457 2.502511 1 -4.178168 -0.225864 -0.372003 1 1.199143 -3.387679 0.215429 1 -0.432928 1.663057 0.641966 6 0.527811 1.316098 1.061537 7 0.784785 0.267312 1.857959 7 1.693339 1.916176 0.782021 6 2.148066 0.191261 2.081529 6 -0.230520 -0.623455 2.431775 6 2.720257 1.227615 1.403215 6 1.836113 3.068070 -0.120024 1 2.584585 -0.596643 2.673803 1 -0.561615 -0.227718 3.397157 1 -1.068624 -0.710068 1.739603 1 0.215362 -1.610842 2.559542 1 3.751596 1.525820 1.304219 1 2.488922 2.784430 -0.950716 1 0.838199 3.326697 -0.493407 1 2.273219 3.905144 0.431820 17 -1.654571 2.855037 -0.700964 ------------------------------ File cglu-mmimpf6-1 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -2011.434945700 Enthalpy correction 0.43768 Solvated B97-D energy -2011.465815240 Counterpoise correction 0.005470870 Dissociation energy 16.1 Dissociation enthalpy 14.4 Solvated dissociation energy 7.5 Solvated dissociation enthalpy 5.9 B97-D/6-311++G(2d,2p) geometry: 6 1.363946 -1.880104 -1.046499 6 0.726047 -1.863445 0.357385 6 1.800101 -1.676960 1.430063 6 2.724761 -0.496094 1.141147 6 3.303099 -0.676094 -0.265989 1 0.008579 -1.040757 0.416431 1 1.940440 -2.815020 -1.152409 1 2.139050 0.431947 1.149245 1 3.899858 -1.608187 -0.305164 1 2.414236 -2.591257 1.461983 8 2.238877 -0.746476 -1.216159 8 3.796786 -0.423029 2.080721 1 3.415119 -0.609369 2.949307 8 1.214731 -1.446058 2.723234 1 0.655503 -2.213847 2.903940 8 4.092353 0.429078 -0.594548 6 0.339916 -1.807538 -2.181390 1 0.882820 -1.868300 -3.134017 1 -0.322817 -2.677868 -2.109184 8 -0.393685 -0.584879 -2.169615 1 -1.304087 -0.745075 -1.871487 8 0.097242 -3.119799 0.639040 6 0.152551 1.941639 -0.095907 6 2.112560 2.947231 0.144700 6 1.486643 2.948118 1.358328 7 0.265221 2.320894 1.186394 1 -0.688726 1.427680 -0.534417 1 3.086727 3.298835 -0.151514 1 1.804622 3.315706 2.320644 7 1.262133 2.320657 -0.744130 6 -0.708211 2.040535 2.257046 1 -1.711207 2.020976 1.833359 1 -0.478712 1.067521 2.699407 1 -0.619737 2.832115 3.004297 6 1.517882 2.106430 -2.174583 1 1.446813 3.064975 -2.697509 1 2.514214 1.675886 -2.274222 1 0.778422 1.397570 -2.547741 6 4.954177 0.188854 -1.717133 1 5.616148 -0.666144 -1.515468 1 4.372062 -0.008205 -2.627354 1 5.555825 1.092596 -1.845885 6 -1.341889 -3.121359 0.555609 1 -1.693459 -2.858797 -0.447901 1 -1.651243 -4.142314 0.796216 1 -1.781224 -2.413037 1.265597 15 -3.496645 0.231741 -0.172552 9 -2.702336 1.357540 -1.111979 9 -3.829324 1.398607 0.931937 9 -4.873406 0.510171 -0.968241 9 -3.059738 -0.938090 -1.292169 9 -4.189802 -0.910052 0.753370 9 -2.035571 -0.051305 0.610395 ------------------------------ File cglu-mmimpf6-15 Molecule 4a Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -2011.431863360 Enthalpy correction 0.43765 Solvated B97-D energy -2011.464942970 Counterpoise correction 0.004382097 Dissociation energy 14.8 Dissociation enthalpy 13.2 Solvated dissociation energy 7.7 Solvated dissociation enthalpy 6.0 B97-D/6-311++G(2d,2p) geometry: 6 1.915411 -0.819009 -1.187743 6 2.177637 -0.832435 0.331295 6 2.401137 0.601111 0.835869 6 1.245583 1.514406 0.381394 6 1.040630 1.393908 -1.132066 1 1.288630 -1.233722 0.842427 1 2.806392 -0.410801 -1.695405 1 0.330205 1.182965 0.879242 1 1.941243 1.737812 -1.675252 1 3.338958 0.981284 0.394761 8 0.783235 0.020385 -1.477310 8 1.564952 2.850721 0.752870 1 0.777152 3.221129 1.173811 8 2.495755 0.584729 2.255925 1 2.191684 1.444000 2.583001 8 -0.074387 2.147702 -1.512156 6 1.653624 -2.214001 -1.762545 1 1.193069 -2.106675 -2.749599 1 2.617292 -2.725067 -1.871376 8 0.751888 -3.008123 -0.977700 1 1.252386 -3.292417 -0.202900 8 3.286092 -1.711066 0.524719 6 -2.607910 0.890506 -0.119485 6 -4.678994 0.782918 0.648890 6 -4.124772 -0.459615 0.755016 7 -2.836634 -0.370618 0.261128 1 -1.678069 1.278426 -0.514196 1 -5.646449 1.155742 0.943359 7 -3.718751 1.605803 0.092757 6 -1.819979 -1.429913 0.293372 1 -1.466852 -1.537206 1.321954 1 -2.261885 -2.362068 -0.064563 1 -0.991501 -1.145854 -0.354856 6 -3.819110 3.061850 -0.054028 1 -3.778777 3.509400 0.940627 1 -2.965448 3.409162 -0.636645 1 -4.754420 3.305470 -0.564857 1 -4.521483 -1.382542 1.146182 15 -1.515252 2.265451 3.167220 9 -1.289717 0.742500 2.523889 9 -3.138151 2.115011 2.875002 9 -1.743645 3.777535 3.720438 9 -1.333004 2.887637 1.602991 9 0.111341 2.406577 3.368674 9 -1.689330 1.629562 4.646100 6 -0.181241 2.335067 -2.932457 1 -0.338873 1.377981 -3.445315 1 -1.038340 2.994328 -3.095551 1 0.728799 2.815812 -3.319212 6 3.441248 -2.207704 1.863485 1 3.803910 -1.429420 2.541804 1 2.480964 -2.587544 2.248751 1 4.163884 -3.027251 1.799673 ------------------------------ File cglu-mmimpf6-2 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -2011.432096190 Enthalpy correction 0.43822 Solvated B97-D energy -2011.464279370 Counterpoise correction 0.004989571 Dissociation energy 14.6 Dissociation enthalpy 12.6 Solvated dissociation energy 6.9 Solvated dissociation enthalpy 4.9 B97-D/6-311++G(2d,2p) geometry: 6 3.185428 0.954613 0.237895 6 2.413767 -0.192847 0.930126 6 1.259482 0.401312 1.734617 6 0.370631 1.274770 0.827829 6 1.205503 2.270577 0.004738 1 1.995247 -0.815493 0.137101 1 3.520776 1.693104 0.987337 1 -0.162890 0.625651 0.128325 1 1.643436 3.036202 0.674163 1 1.662362 1.056387 2.524859 8 2.290656 1.595154 -0.680503 8 -0.542078 1.960558 1.672367 1 -1.429799 1.903253 1.286039 8 0.505916 -0.659496 2.320749 1 -0.359991 -0.285859 2.545758 8 0.384760 2.843974 -0.952814 6 4.426299 0.465476 -0.514720 1 4.715669 1.222921 -1.249223 1 5.245094 0.345817 0.207545 8 4.227214 -0.756311 -1.239921 1 4.147756 -1.444183 -0.565233 8 3.275223 -1.087266 1.647318 7 0.603263 -1.335052 -2.103818 6 1.590236 -2.291937 -1.955309 6 1.165655 -3.146330 -0.975962 6 -0.391612 -1.600819 -1.246238 7 -0.071920 -2.696986 -0.550172 1 -1.291068 -1.015534 -1.140332 6 0.650698 -0.156756 -2.982766 1 1.501421 0.459584 -2.685794 1 -0.271434 0.409031 -2.840180 1 0.741255 -0.486158 -4.021226 6 -0.866285 -3.249643 0.559753 1 -0.844235 -4.339873 0.491051 1 -1.885876 -2.874955 0.470712 1 -0.426910 -2.902603 1.498330 1 1.635044 -4.013261 -0.539253 1 2.508537 -2.249983 -2.517388 6 3.776600 -0.587952 2.892947 1 4.307470 0.367401 2.765496 1 2.963735 -0.460858 3.619342 1 4.478800 -1.341069 3.260723 6 0.913432 4.047556 -1.528183 1 1.831720 3.843620 -2.094715 1 0.139682 4.433521 -2.196284 1 1.122909 4.786884 -0.740629 15 -3.515312 0.084546 0.145035 9 -4.719487 0.650441 -0.771144 9 -3.359563 1.533197 0.919959 9 -4.540558 -0.460875 1.272815 9 -3.548367 -1.376785 -0.643779 9 -2.219163 -0.495916 1.042790 9 -2.393853 0.621582 -0.992619 ------------------------------ File cglu-mmimpf6-4 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -2011.431088480 Enthalpy correction 0.43813 Solvated B97-D energy -2011.464092280 Counterpoise correction 0.004123042 Dissociation energy 14.5 Dissociation enthalpy 12.6 Solvated dissociation energy 7.3 Solvated dissociation enthalpy 5.4 B97-D/6-311++G(2d,2p) geometry: 6 -3.507702 0.482619 -0.242000 6 -2.745794 -0.528333 -1.119422 6 -1.291258 -0.586683 -0.651998 6 -1.196982 -0.930524 0.840598 6 -2.108759 0.016962 1.651742 1 -3.210100 -1.516557 -1.001539 1 -3.023100 1.469115 -0.333607 1 -1.558227 -1.953640 1.000829 1 -1.713398 1.046345 1.597105 1 -0.831474 0.394243 -0.817603 8 -3.451361 0.021373 1.118703 8 0.143399 -0.894552 1.314588 1 0.464638 0.018565 1.221470 8 -0.557869 -1.582660 -1.397807 1 -0.665058 -1.327579 -2.324913 8 -2.162865 -0.435293 2.961368 6 -4.982754 0.634476 -0.594637 1 -5.427047 1.381596 0.079770 1 -5.068858 0.997223 -1.622736 8 -5.703141 -0.601145 -0.530757 1 -5.565186 -0.952691 0.358713 8 -2.735227 -0.141045 -2.499969 6 -2.651216 0.550894 3.883777 1 -3.699327 0.800530 3.674100 1 -2.566553 0.108821 4.879778 1 -2.036603 1.461918 3.829036 6 -3.678445 -0.856388 -3.307152 1 -3.443355 -1.932400 -3.316297 1 -4.705655 -0.728368 -2.942867 1 -3.588009 -0.451870 -4.319574 1 1.666813 -1.228173 -0.823979 6 2.512208 -1.767807 -0.423439 7 3.804609 -1.433282 -0.539384 7 2.433093 -2.886442 0.313362 6 4.568842 -2.347389 0.161390 6 4.334600 -0.268367 -1.265128 6 3.707328 -3.260973 0.697420 6 1.192153 -3.583796 0.680593 1 5.642952 -2.267813 0.213159 1 5.141071 -0.608523 -1.920384 1 3.529086 0.183150 -1.839628 1 4.691246 0.468853 -0.545628 1 3.884396 -4.133862 1.305288 1 1.376320 -4.659789 0.621977 1 0.900029 -3.287814 1.689899 1 0.413098 -3.287282 -0.020455 15 1.842117 2.251010 -0.090529 9 3.240856 2.543595 -0.892769 9 2.592710 1.033399 0.775736 9 2.227347 3.320025 1.064713 9 1.053302 3.374661 -0.952905 9 0.421988 1.873705 0.718932 9 1.438865 1.094540 -1.239378 ------------------------------ File cglu-mmimpf6-3 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -2011.431070630 Enthalpy correction 0.43757 Solvated B97-D energy -2011.464112750 Counterpoise correction 0.004968185 Dissociation energy 14.0 Dissociation enthalpy 12.4 Solvated dissociation energy 6.8 Solvated dissociation enthalpy 5.2 B97-D/6-311++G(2d,2p) geometry: 6 -3.246092 1.005265 -0.384787 6 -2.548517 -0.209407 -1.033017 6 -1.291489 0.257434 -1.775858 6 -0.411461 1.213809 -0.950978 6 -1.245940 2.303882 -0.269282 1 -2.268873 -0.919273 -0.245056 1 -3.591817 1.669188 -1.197256 1 0.095301 0.645628 -0.165973 1 -1.668735 2.993019 -1.025863 1 -1.625161 0.801277 -2.674220 8 -2.337517 1.704334 0.466573 8 0.532983 1.778203 -1.850493 1 1.404792 1.788823 -1.427060 8 -0.523431 -0.892426 -2.160471 1 0.346297 -0.556819 -2.427413 8 -0.437936 2.977081 0.634632 6 -4.479322 0.642601 0.425793 1 -4.896164 1.566311 0.849900 1 -5.207332 0.182808 -0.253253 8 -4.133025 -0.276602 1.488051 1 -4.941377 -0.435375 1.987809 8 -3.507873 -0.803245 -1.910824 7 -0.693006 -1.195070 2.023752 6 -1.610760 -2.220628 1.896039 6 -1.049650 -3.150965 1.067405 6 0.394439 -1.493641 1.299977 7 0.200052 -2.678499 0.710190 1 1.269590 -0.870094 1.208572 6 -0.871571 0.046184 2.793527 1 -1.864592 0.439633 2.573241 1 -0.118264 0.763814 2.464374 1 -0.755105 -0.169848 3.859761 6 1.115367 -3.300871 -0.259188 1 1.131952 -4.377995 -0.075967 1 2.106241 -2.868272 -0.126450 1 0.749900 -3.079319 -1.264755 1 -1.431088 -4.086268 0.690627 1 -2.584222 -2.166675 2.352595 6 -0.980109 4.228521 1.079468 1 -1.902661 4.075762 1.655167 1 -0.215916 4.686447 1.712264 1 -1.186831 4.882505 0.218913 6 -3.314938 -2.201132 -2.139719 1 -2.387789 -2.393609 -2.692387 1 -3.287434 -2.747380 -1.182204 1 -4.176612 -2.539153 -2.723629 15 3.517274 0.159319 -0.105142 9 4.599022 -0.477712 -1.128270 9 3.559228 -1.208053 0.840915 9 4.671696 0.853312 0.787685 9 3.358718 1.509462 -1.036632 9 2.339892 0.780101 0.926285 9 2.271902 -0.552915 -0.979905 ------------------------------ File cglu-mmimpf6-11 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -2011.428988530 Enthalpy correction 0.43760 Solvated B97-D energy -2011.462779100 Counterpoise correction 0.004908709 Dissociation energy 12.7 Dissociation enthalpy 11.1 Solvated dissociation energy 6.0 Solvated dissociation enthalpy 4.4 B97-D/6-311++G(2d,2p) geometry: 6 3.244854 0.855797 0.223271 6 2.462617 -0.294581 0.904425 6 1.293383 0.299593 1.693336 6 0.433518 1.232909 0.823402 6 1.307041 2.253358 0.079959 1 2.064279 -0.935252 0.118062 1 3.642933 1.531393 1.001401 1 -0.105470 0.640256 0.078351 1 1.766806 2.953902 0.804615 1 1.691864 0.916769 2.515746 8 2.368105 1.583432 -0.641724 8 -0.472745 1.889953 1.698847 1 -1.353278 1.895769 1.292503 8 0.505817 -0.766275 2.227521 1 -0.346498 -0.372152 2.469762 8 0.517908 2.922988 -0.840414 6 4.440337 0.387396 -0.588527 1 4.929683 1.269633 -1.023936 1 5.133574 -0.122320 0.093314 8 4.017191 -0.510983 -1.636508 1 4.801421 -0.717704 -2.156506 8 3.320518 -1.157161 1.658055 7 0.582343 -1.497082 -1.975763 6 1.508746 -2.497391 -1.741691 6 0.977768 -3.309483 -0.779789 6 -0.479995 -1.697800 -1.184306 7 -0.262656 -2.794559 -0.450405 1 -1.353266 -1.067246 -1.146965 6 0.752149 -0.335152 -2.862144 1 1.648231 0.205634 -2.551059 1 -0.123130 0.306790 -2.748764 1 0.839045 -0.680480 -3.896118 6 -1.151569 -3.285911 0.613960 1 -1.212712 -4.374526 0.540578 1 -2.132854 -2.831666 0.479499 1 -0.731407 -2.979486 1.574824 1 1.380738 -4.179820 -0.287483 1 2.471458 -2.501145 -2.223349 6 1.105239 4.132413 -1.340099 1 2.012513 3.919220 -1.920717 1 0.352039 4.597064 -1.981059 1 1.350450 4.809996 -0.508104 6 3.720375 -0.673018 2.943333 1 4.180122 0.325599 2.885089 1 2.870075 -0.639620 3.637622 1 4.463810 -1.384694 3.313735 15 -3.508380 0.223225 0.088941 9 -4.660028 0.856156 -0.851615 9 -4.584968 -0.239460 1.206946 9 -3.629715 -1.242996 -0.683504 9 -2.338972 0.669761 -1.036898 9 -2.268311 -0.430288 1.013782 9 -3.270855 1.668522 0.850127 ------------------------------ File con3-mmimpf6-10_300 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1860.784740090 Enthalpy correction 0.41016 Solvated B97-D energy -1860.812475000 Counterpoise correction 0.003851973 Dissociation energy 15.8 Dissociation enthalpy 13.8 Solvated dissociation energy 6.9 Solvated dissociation enthalpy 4.9 B97-D/6-311++G(2d,2p) geometry: 9 -0.465960 -2.118402 -0.079034 9 -2.791711 -1.915050 0.000704 9 -1.757573 -2.911848 -1.844656 9 -2.756822 -0.809878 -2.059274 9 -1.465562 -0.019922 -0.283456 9 -0.429933 -1.003846 -2.127694 15 -1.624442 -1.469773 -1.104498 1 -0.639360 1.382042 1.533352 1 1.046088 1.260248 2.071485 1 -0.234162 1.664013 3.264731 1 1.812387 -0.864518 3.254494 1 -1.769382 -3.807460 1.455649 1 -3.018386 -3.043265 2.460267 1 -1.866191 -4.185748 3.219066 1 0.649884 -3.399595 3.426096 6 0.008549 1.095957 2.361571 6 0.807328 -1.204978 3.072244 6 -1.995374 -3.419533 2.451066 6 0.238174 -2.443930 3.144277 7 -0.169015 -0.340209 2.617236 7 -1.077506 -2.310683 2.737737 6 -1.296884 -1.031269 2.414748 1 -2.198389 -0.648143 1.968299 1 3.213775 4.648416 0.614991 1 4.103355 0.317365 -1.380747 1 1.635233 -2.464639 -1.261531 1 2.982309 -3.554833 -1.727618 1 2.348822 -2.344668 -2.890002 6 2.567052 -2.548037 -1.831160 1 2.693156 -0.071149 -2.418733 1 1.292631 -0.410959 -0.416225 8 3.577039 -1.642671 -1.350069 1 3.300104 -1.051096 0.791518 8 2.845454 -0.211096 0.958966 1 0.193288 7.335812 -1.229319 1 -0.806176 5.883660 -0.896167 1 0.198633 5.956882 -2.377371 6 0.140452 6.248629 -1.319407 1 -0.303315 3.783005 -1.722785 6 3.181869 -0.272003 -1.453583 6 2.233951 0.136741 -0.309118 8 1.259718 5.742341 -0.586269 1 0.161581 1.373580 -1.525481 1 3.683443 2.203564 0.782850 6 0.840350 2.086194 -1.068609 6 1.955981 1.618490 -0.365961 6 2.815648 2.555536 0.232837 6 2.556170 3.921323 0.147191 6 1.431075 4.381349 -0.559422 6 0.572165 3.456041 -1.173416 ------------------------------ File con3-mmimpf6-10 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1860.784555650 Enthalpy correction 0.41016 Solvated B97-D energy -1860.812926610 Counterpoise correction 0.003449092 Dissociation energy 15.9 Dissociation enthalpy 13.9 Solvated dissociation energy 7.4 Solvated dissociation enthalpy 5.5 B97-D/6-311++G(2d,2p) geometry: 6 0.376737 1.156728 -0.795860 6 0.867530 2.267734 -0.098960 6 2.171823 2.239856 0.432544 6 2.971250 1.111784 0.268568 6 2.490552 -0.016624 -0.420048 6 1.193165 0.030844 -0.940133 1 3.979414 1.109353 0.670501 1 0.784465 -0.830747 -1.461750 8 0.147658 3.411633 0.132802 6 3.317165 -1.279224 -0.585470 6 4.581026 -1.102103 -1.436317 1 -0.627106 1.133417 -1.197788 6 -1.092694 3.559765 -0.593152 1 -0.910231 3.495805 -1.673097 1 -1.816263 2.789741 -0.308059 1 -1.464026 4.552899 -0.331698 8 3.656557 -1.893629 0.683992 1 4.441931 -1.431733 1.008840 8 5.528550 -0.328101 -0.701311 1 2.698788 -2.020905 -1.104408 1 5.009001 -2.093384 -1.662474 6 6.751234 -0.165978 -1.414725 1 6.583000 0.367702 -2.363915 1 7.419427 0.421960 -0.778997 1 7.213452 -1.143004 -1.632120 1 4.321641 -0.599487 -2.382138 1 2.543135 3.117160 0.955566 1 -2.389731 -0.854455 1.765742 6 -1.351193 -0.712597 2.016806 7 -0.380985 -1.613730 1.827456 7 -0.795145 0.415046 2.474269 6 0.835215 -1.046975 2.168451 6 -0.584472 -2.944799 1.243995 6 0.572439 0.227360 2.578246 6 -1.507544 1.675135 2.713194 1 1.772180 -1.563794 2.024237 1 -0.449278 -3.709977 2.013971 1 -1.589106 -2.981913 0.821746 1 0.145358 -3.084341 0.444004 1 1.234424 1.024135 2.871072 1 -1.514365 1.896799 3.784524 1 -0.995183 2.468757 2.163897 1 -2.524721 1.570634 2.335648 15 -3.297659 -0.505969 -1.037152 9 -2.776362 0.466579 -2.245997 9 -2.912725 0.708063 0.067178 9 -4.805499 0.082696 -1.141693 9 -3.636924 -1.709418 -2.071238 9 -3.746492 -1.467386 0.258691 9 -1.744479 -1.094626 -0.859667 ------------------------------ File con3-mmimpf6-7 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1860.784000160 Enthalpy correction 0.41004 Solvated B97-D energy -1860.813384810 Counterpoise correction 0.003762561 Dissociation energy 15.4 Dissociation enthalpy 13.5 Solvated dissociation energy 7.5 Solvated dissociation enthalpy 5.6 B97-D/6-311++G(2d,2p) geometry: 6 -4.521990 0.771922 0.422924 6 -5.288942 -0.057714 -0.408205 6 -4.707791 -1.208701 -0.971727 6 -3.380588 -1.521437 -0.698885 6 -2.600069 -0.705283 0.139615 6 -3.186606 0.438997 0.684925 1 -2.935078 -2.401047 -1.156272 1 -2.585542 1.097287 1.307317 8 -6.601064 0.166798 -0.738680 6 -1.157996 -1.048241 0.447299 6 -1.038685 -2.408627 1.143057 1 -4.940931 1.673898 0.854114 6 -7.221374 1.339388 -0.204152 1 -7.229933 1.314191 0.894839 1 -6.701959 2.247548 -0.540990 1 -8.245343 1.333619 -0.584136 8 -0.351298 -1.126229 -0.746467 1 -0.052098 -0.225730 -0.942682 8 0.279634 -2.679340 1.644465 1 -0.746826 -0.273545 1.101568 1 -1.770475 -2.467585 1.963133 6 0.537695 -2.004202 2.878021 1 -0.239633 -2.243904 3.621339 1 1.500816 -2.375257 3.245131 1 0.588911 -0.915303 2.745664 1 -1.257010 -3.203611 0.421159 1 -5.312372 -1.834610 -1.621685 6 2.722147 -1.524424 -0.392413 6 4.728792 -0.658554 -0.754708 6 4.173643 -0.950073 -1.965014 7 2.928276 -1.496953 -1.715636 1 1.804988 -1.831626 0.095185 1 5.668196 -0.197516 -0.496821 1 4.539531 -0.801935 -2.968171 7 3.813498 -1.034350 0.209224 6 1.932382 -1.831514 -2.739013 1 2.380578 -2.515443 -3.464841 1 1.072607 -2.288464 -2.250624 1 1.614150 -0.906882 -3.227166 6 3.956771 -0.788326 1.647567 1 4.918704 -1.186860 1.981370 1 3.888917 0.287142 1.819477 1 3.140137 -1.288820 2.165510 15 1.544479 2.032796 0.092671 9 1.547100 2.955067 1.430524 9 -0.099722 2.026074 0.044744 9 1.614398 3.330452 -0.874717 9 3.195992 1.928374 0.124093 9 1.546165 1.027117 -1.260048 9 1.482024 0.657170 1.050649 ------------------------------ File con3-mmimpf6-8 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1860.783305820 Enthalpy correction 0.40963 Solvated B97-D energy -1860.812974890 Counterpoise correction 0.003311216 Dissociation energy 15.2 Dissociation enthalpy 13.6 Solvated dissociation energy 7.5 Solvated dissociation enthalpy 5.9 B97-D/6-311++G(2d,2p) geometry: 6 -4.269325 -0.657731 -0.577225 6 -5.139982 0.008033 0.297988 6 -4.677031 1.113814 1.035321 6 -3.362855 1.543906 0.890265 6 -2.481128 0.895396 0.006566 6 -2.949982 -0.207705 -0.711541 1 -3.009960 2.383773 1.483141 1 -2.268181 -0.744140 -1.365916 8 -6.447980 -0.341810 0.512885 6 -1.041330 1.338372 -0.143114 6 -0.926073 2.818631 -0.479373 1 -4.595373 -1.524228 -1.140775 6 -6.948455 -1.479630 -0.195591 1 -6.899596 -1.319463 -1.281964 1 -6.380648 -2.384363 0.062649 1 -7.988873 -1.590474 0.117644 8 -0.282322 1.116269 1.070041 1 -0.106674 0.159940 1.107138 8 0.434596 3.124470 -0.816540 1 -0.583062 0.767058 -0.957390 1 -1.583729 3.052056 -1.331189 6 0.607721 4.511148 -1.082708 1 0.349701 5.119687 -0.200075 1 1.662516 4.665984 -1.333055 1 -0.018975 4.835640 -1.930174 1 -1.240421 3.428461 0.383266 1 -5.360543 1.610496 1.717768 1 1.660764 1.385983 0.463606 6 2.706693 1.099146 0.492997 7 3.563295 1.085110 -0.534243 7 3.343874 0.641561 1.576792 6 4.777777 0.587582 -0.098607 6 3.198700 1.375557 -1.925374 6 4.640404 0.308917 1.229730 6 2.701761 0.385324 2.870568 1 5.612796 0.455915 -0.767594 1 3.987271 1.981414 -2.379877 1 3.075588 0.429135 -2.456741 1 2.251680 1.917006 -1.922624 1 5.332396 -0.110871 1.941758 1 2.536686 -0.689611 2.971631 1 3.344656 0.762447 3.670240 1 1.739878 0.899794 2.883072 15 1.303049 -2.189734 -0.349572 9 1.207314 -0.715569 -1.135375 9 -0.305663 -2.379729 -0.564819 9 1.635917 -2.922894 -1.760884 9 2.912850 -1.896781 -0.090753 9 1.405972 -3.584844 0.472447 9 0.979645 -1.376093 1.105394 ------------------------------ File con3-mmimpf6-5 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1860.783572910 Enthalpy correction 0.41006 Solvated B97-D energy -1860.812141220 Counterpoise correction 0.004183047 Dissociation energy 14.8 Dissociation enthalpy 12.9 Solvated dissociation energy 6.5 Solvated dissociation enthalpy 4.6 B97-D/6-311++G(2d,2p) geometry: 6 4.094709 0.718991 0.169825 6 3.925182 -0.084527 -0.968210 6 2.688669 -0.080551 -1.639234 6 1.638373 0.704145 -1.172059 6 1.784191 1.506500 -0.025244 6 3.023377 1.503592 0.620968 1 0.691526 0.682256 -1.699756 1 3.163238 2.129179 1.500469 8 4.888966 -0.903508 -1.498760 6 0.631335 2.335039 0.521581 6 -0.040813 3.192931 -0.569222 1 5.041835 0.750192 0.696890 6 6.184156 -0.877994 -0.889583 1 6.614018 0.132440 -0.925258 1 6.135562 -1.214209 0.156222 1 6.800003 -1.566274 -1.471937 8 -0.322084 1.515950 1.231209 1 -0.807796 0.989407 0.576504 8 -0.817344 4.261993 -0.047249 1 1.023726 3.021948 1.280040 1 0.746799 3.656850 -1.176279 6 -2.162118 3.902101 0.304065 1 -2.185887 3.232620 1.172775 1 -2.673895 4.840260 0.540597 1 -2.664854 3.406096 -0.537446 1 -0.649627 2.546045 -1.222252 1 2.578515 -0.684971 -2.535350 1 -0.889800 -0.937908 4.476076 6 -1.149094 -0.663823 3.449658 7 -0.177744 -1.258914 2.524336 1 -1.121444 0.419289 3.311058 1 -2.141542 -1.034104 3.191843 6 -0.488201 -2.041360 1.485520 6 1.169603 -0.954207 2.463144 7 0.620721 -2.254312 0.767448 1 -1.477498 -2.372433 1.217517 6 1.672613 -1.581692 1.361884 1 1.633269 -0.285058 3.168121 6 0.667686 -2.980277 -0.507626 1 2.653373 -1.547647 0.916457 1 1.302062 -2.412147 -1.190578 1 1.079655 -3.981623 -0.350490 1 -0.345298 -3.029845 -0.907948 15 -2.867939 -0.671855 -0.879977 9 -2.648215 -2.307960 -0.613423 9 -2.763034 -0.918269 -2.481538 9 -4.472135 -0.862691 -0.883402 9 -2.877568 -0.447806 0.777618 9 -2.993519 0.943216 -1.088968 9 -1.185608 -0.495212 -0.815639 ------------------------------ File con3-mmimpf6-13 Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1860.783338340 Enthalpy correction 0.40978 Solvated B97-D energy -1860.812747120 Counterpoise correction 0.004038315 Dissociation energy 14.8 Dissociation enthalpy 13.0 Solvated dissociation energy 6.9 Solvated dissociation enthalpy 5.2 B97-D/6-311++G(2d,2p) geometry: 6 3.844933 0.656150 -0.151960 6 3.227913 -0.125641 -1.138809 6 1.845699 -0.004890 -1.360735 6 1.085483 0.869727 -0.595132 6 1.683515 1.655943 0.408056 6 3.060817 1.538136 0.608621 1 0.021911 0.933968 -0.779414 1 3.543345 2.139762 1.377091 8 3.876946 -1.057339 -1.918119 6 0.856289 2.595083 1.273352 6 0.232171 3.763506 0.493843 1 4.911827 0.591996 0.031527 6 5.299124 -1.145124 -1.790394 1 5.772875 -0.181053 -2.020880 1 5.588329 -1.454668 -0.775200 1 5.618032 -1.899651 -2.512661 8 -0.160765 1.892080 2.010732 1 -0.827254 1.607591 1.364382 8 -0.732437 3.232215 -0.395302 1 1.514553 3.035874 2.031907 1 -0.246080 4.452645 1.211954 6 -1.478586 4.227179 -1.082705 1 -0.820856 4.850194 -1.712249 1 -2.198544 3.696179 -1.710740 1 -2.014023 4.879137 -0.371929 1 1.019006 4.311849 -0.054999 1 1.372401 -0.604739 -2.131334 1 -1.202276 -2.592701 0.913618 6 -0.293273 -2.204425 1.344104 7 0.941514 -2.357224 0.850462 7 -0.228199 -1.389560 2.402196 6 1.821581 -1.609979 1.612377 6 1.277699 -3.148181 -0.338895 6 1.084862 -0.998263 2.584126 6 -1.385271 -0.927749 3.180022 1 2.862101 -1.516402 1.350194 1 1.563326 -4.161911 -0.040900 1 0.404073 -3.169775 -0.991669 1 2.104556 -2.658280 -0.855114 1 1.360817 -0.282676 3.339602 1 -1.422403 -1.464859 4.132793 1 -1.269413 0.144237 3.346696 1 -2.284438 -1.110663 2.591188 15 -2.701599 -0.633181 -0.874372 9 -2.273948 0.626101 -1.817474 9 -4.089084 0.093549 -0.444091 9 -3.416249 -1.398274 -2.112206 9 -1.249684 -1.383929 -1.242073 9 -3.054096 -1.917964 0.142923 9 -1.928448 0.096942 0.431728 ------------------------------ File con3-mmimpf6-4 Molecule 4b Charge 0 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1860.782126980 Enthalpy correction 0.40972 Solvated B97-D energy -1860.814933260 Counterpoise correction 0.003838104 Dissociation energy 14.1 Dissociation enthalpy 12.4 Solvated dissociation energy 8.4 Solvated dissociation enthalpy 6.7 B97-D/6-311++G(2d,2p) geometry: 6 -3.650497 0.429414 -1.331228 6 -4.481509 0.361101 -0.203011 6 -3.968093 0.715724 1.057419 6 -2.643941 1.125990 1.182357 6 -1.790553 1.180340 0.066261 6 -2.316757 0.833256 -1.180105 1 -2.255365 1.406125 2.157034 1 -1.674689 0.878780 -2.057538 8 -5.792284 -0.040661 -0.220466 6 -0.361251 1.644923 0.194561 6 -0.285118 3.186867 0.245953 1 -4.023823 0.173994 -2.316705 6 -6.372340 -0.342461 -1.493310 1 -6.329775 0.529359 -2.160664 1 -5.858312 -1.189261 -1.970912 1 -7.412168 -0.607078 -1.291258 8 0.207546 1.084412 1.385394 1 1.160317 1.252336 1.348057 8 1.042440 3.658978 0.410363 1 0.203019 1.297071 -0.677733 1 -0.743721 3.603925 -0.668772 6 1.827846 3.566943 -0.786537 1 1.339722 4.121125 -1.606230 1 2.794294 4.021608 -0.556828 1 1.995338 2.526042 -1.087494 1 -0.848078 3.535845 1.119767 1 -4.627526 0.674471 1.919869 6 0.119063 -1.811425 0.604297 6 -2.025014 -2.173478 1.031492 6 -1.824078 -2.362086 -0.304318 7 -0.479283 -2.137179 -0.547957 1 1.156347 -1.548222 0.732494 1 -2.922219 -2.222219 1.625672 1 -2.510942 -2.617864 -1.093639 7 -0.798649 -1.840901 1.577462 6 0.180661 -2.201974 -1.859303 1 -0.205679 -1.395801 -2.488645 1 1.252424 -2.073733 -1.715024 1 -0.035479 -3.172187 -2.314589 6 -0.543472 -1.446707 2.965814 1 -0.976855 -2.194612 3.635041 1 0.535535 -1.385085 3.111975 1 -0.981638 -0.461590 3.135936 15 3.600501 -0.413579 -0.138371 9 2.787050 -0.458203 1.337970 9 4.970640 -0.860475 0.596362 9 3.169398 -2.011594 -0.357193 9 4.313570 -0.389110 -1.597416 9 3.912378 1.168241 0.104940 9 2.135889 0.008577 -0.858076 ------------------------------ File con3-phmim-1_100 Molecule 11c Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1111.686863920 Enthalpy correction 0.43684 Solvated B97-D energy -1111.749388640 Counterpoise correction 0.001792059 Dissociation energy 20.6 Dissociation enthalpy 18.8 Solvated dissociation energy 9.6 Solvated dissociation enthalpy 7.8 B97-D/6-311++G(2d,2p) geometry: 1 1.702558 4.789473 -1.736162 1 0.165630 4.501902 0.201197 1 3.316421 2.984975 -2.315637 6 1.735102 3.878869 -1.146178 1 0.242731 2.427709 1.555280 6 0.869111 3.717110 -0.058891 1 3.364538 0.888796 -0.992807 6 2.645487 2.866929 -1.470450 6 0.910995 2.552472 0.710252 6 2.687161 1.690719 -0.718819 6 1.819454 1.547076 0.367498 1 3.896114 -0.293101 0.903911 1 -0.755595 -1.852053 3.025944 1 0.616453 -2.443286 4.011752 1 0.199884 -3.249609 2.463301 1 2.992071 -2.482690 2.355415 6 2.917892 -0.532862 1.285978 6 0.239713 -2.296952 2.996115 6 2.475589 -1.602404 2.006492 7 1.835427 0.322602 1.119037 7 1.134387 -1.384294 2.272414 6 0.764319 -0.219919 1.727739 1 -0.235715 0.195681 1.736204 1 -0.808821 -3.735466 -0.038601 1 -4.053246 -0.416384 -0.171019 1 -6.024162 1.463950 -1.415296 1 -6.297588 2.389545 0.094949 1 -6.217169 0.597869 0.143804 6 -5.819090 1.506189 -0.334863 1 -3.747947 0.470260 -1.695928 1 -1.864830 1.672715 -0.656836 8 -4.413834 1.634448 -0.091992 1 -2.841850 1.447884 1.528186 8 -2.114021 0.870025 1.252509 1 2.810435 -4.387059 -2.506203 1 3.041846 -2.655076 -2.101451 1 1.933399 -3.125564 -3.431654 6 2.324241 -3.412186 -2.447084 1 1.455341 -1.017499 -2.500587 6 -3.675550 0.528129 -0.597572 6 -2.216551 0.740285 -0.193686 8 1.253415 -3.568838 -1.502088 1 -0.084140 0.807935 -1.893737 1 -2.356159 -1.881301 0.565219 6 -0.250147 -0.185392 -1.485507 6 -1.323448 -0.398791 -0.617873 6 -1.520577 -1.694614 -0.103514 6 -0.652977 -2.731378 -0.422356 6 0.443267 -2.497323 -1.276998 6 0.633940 -1.217268 -1.822524 ------------------------------ File con3-phmim-4 Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1111.686504280 Enthalpy correction 0.43669 Solvated B97-D energy -1111.748588500 Counterpoise correction 0.002199762 Dissociation energy 20.1 Dissociation enthalpy 18.4 Solvated dissociation energy 8.9 Solvated dissociation enthalpy 7.2 B97-D/6-311++G(2d,2p) geometry: 6 0.288379 -2.506086 -0.802749 6 -0.820117 -1.804552 -1.299346 6 -0.633443 -0.525495 -1.851649 6 0.631899 0.050106 -1.865885 6 1.750073 -0.624868 -1.342373 6 1.557109 -1.915103 -0.836785 1 0.740336 1.044058 -2.288628 1 2.407721 -2.469953 -0.457284 8 -2.107046 -2.266366 -1.281430 6 3.132958 0.014873 -1.359145 6 3.119642 1.531267 -1.129748 1 0.180708 -3.508113 -0.403471 6 -2.319756 -3.622510 -0.857228 1 -1.755355 -4.319551 -1.489347 1 -2.020944 -3.755848 0.191872 1 -3.390558 -3.802596 -0.966920 8 3.950529 -0.642123 -0.372375 1 4.871717 -0.427315 -0.561192 8 2.461284 1.843654 0.098643 1 3.579361 -0.135253 -2.356117 1 4.160422 1.892365 -1.095112 6 2.484428 3.247907 0.371298 1 1.961080 3.810124 -0.417827 1 1.979027 3.398505 1.330041 1 3.518826 3.614075 0.446927 1 2.618537 2.038136 -1.970111 1 -1.489691 0.004415 -2.254463 1 0.901098 0.772145 0.825157 6 0.260419 0.127691 1.415975 7 -1.085515 0.133630 1.431603 7 0.685819 -0.855364 2.216112 6 -1.523742 -0.889713 2.261529 6 -0.410673 -1.508513 2.751067 6 2.097961 -1.192251 2.450349 1 -2.572038 -1.062261 2.441132 1 -0.304804 -2.336885 3.433778 1 2.368886 -0.919587 3.474230 1 2.229267 -2.265949 2.300733 1 2.711174 -0.649981 1.729136 6 -1.914195 1.046501 0.695159 6 -3.114311 0.586996 0.148803 6 -1.490246 2.367038 0.522690 6 -3.907075 1.474993 -0.581523 1 -3.396233 -0.455326 0.245997 6 -2.284923 3.240527 -0.222278 1 -0.563177 2.707374 0.972384 6 -3.493978 2.798252 -0.771798 1 -4.838472 1.125319 -1.015774 1 -1.966842 4.269535 -0.358867 1 -4.112330 3.482990 -1.343868 ------------------------------ File con3-phmim-1 Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1111.685914920 Enthalpy correction 0.43704 Solvated B97-D energy -1111.748221980 Counterpoise correction 0.001793877 Dissociation energy 20.0 Dissociation enthalpy 18.1 Solvated dissociation energy 8.9 Solvated dissociation enthalpy 7.0 B97-D/6-311++G(2d,2p) geometry: 6 0.527692 -1.519503 -1.664158 6 0.364971 -2.746468 -1.000637 6 -0.722931 -2.922115 -0.123652 6 -1.607679 -1.876190 0.108974 6 -1.442343 -0.631900 -0.525788 6 -0.377433 -0.480916 -1.419251 1 -2.435404 -2.021417 0.797223 1 -0.241591 0.468645 -1.930319 8 1.203505 -3.813588 -1.122013 6 -2.361521 0.524160 -0.221689 6 -3.836874 0.198662 -0.453820 1 1.340809 -1.367126 -2.364276 6 2.250346 -3.734400 -2.104298 1 1.830466 -3.565116 -3.103787 1 2.954732 -2.927347 -1.860253 1 2.760134 -4.698347 -2.069881 8 -2.145304 0.914965 1.164446 1 -2.874021 1.512055 1.395114 8 -4.578045 1.357674 -0.092186 1 -2.103065 1.373454 -0.871300 1 -3.993503 -0.059536 -1.513856 6 -5.991839 1.150707 -0.188602 1 -6.313221 0.333517 0.475806 1 -6.470630 2.084234 0.116614 1 -6.279056 0.909116 -1.223100 1 -4.140573 -0.661807 0.165326 1 -0.857304 -3.889080 0.352459 1 -0.071900 0.657817 1.779641 6 0.863895 0.144834 1.607659 7 1.160236 -1.085950 2.039747 7 1.901501 0.605150 0.883145 6 2.417601 -1.433903 1.581154 6 0.302079 -1.900354 2.910784 6 2.882473 -0.379608 0.853199 1 2.856791 -2.395574 1.794031 1 0.696492 -1.880478 3.930736 1 -0.706135 -1.485683 2.883166 1 0.285436 -2.920953 2.526158 1 3.799726 -0.253203 0.303731 6 1.958856 1.885930 0.228799 6 3.205116 2.448544 -0.064629 6 0.769545 2.548740 -0.094248 6 3.257510 3.687075 -0.708658 1 4.123323 1.947076 0.222862 6 0.838485 3.791440 -0.727244 1 -0.191797 2.108224 0.142903 6 2.077588 4.359933 -1.042230 1 4.222645 4.128593 -0.936050 1 -0.080924 4.311286 -0.978701 1 2.123698 5.324118 -1.538664 ------------------------------ File con3-phmim-3 Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1111.685224210 Enthalpy correction 0.43694 Solvated B97-D energy -1111.746800150 Counterpoise correction 0.001776664 Dissociation energy 19.6 Dissociation enthalpy 17.7 Solvated dissociation energy 8.0 Solvated dissociation enthalpy 6.2 B97-D/6-311++G(2d,2p) geometry: 6 0.129798 -2.066957 1.559296 6 0.780575 -0.884593 1.942903 6 0.160211 0.357289 1.707479 6 -1.070930 0.415637 1.066125 6 -1.726370 -0.759680 0.649420 6 -1.115118 -1.986929 0.921821 1 -1.535066 1.379029 0.884050 1 -1.617923 -2.907576 0.632045 8 2.010798 -0.831675 2.535348 6 -3.013052 -0.722650 -0.152755 6 -4.172241 0.051415 0.489741 1 0.569819 -3.037491 1.757771 6 2.619667 -2.075652 2.919100 1 1.972377 -2.625466 3.613912 1 2.824756 -2.699587 2.038060 1 3.555008 -1.807183 3.412988 8 -2.756693 -0.210165 -1.492667 1 -3.046129 0.715562 -1.485900 8 -3.913930 1.447524 0.350695 1 -3.361344 -1.753987 -0.286503 1 -5.111060 -0.205262 -0.027766 6 -5.007229 2.245754 0.820778 1 -5.175891 2.076347 1.894560 1 -4.734171 3.290234 0.651324 1 -5.928452 2.007540 0.267588 1 -4.263455 -0.228222 1.550757 1 0.663109 1.262124 2.031644 1 -0.488626 -0.037484 -1.629440 6 0.435863 -0.593001 -1.684715 7 1.661172 -0.163485 -1.333572 7 0.526811 -1.876448 -2.050852 6 2.554794 -1.217579 -1.471551 6 1.840811 -2.290475 -1.919113 6 -0.607591 -2.709157 -2.475507 1 3.605963 -1.095499 -1.268165 1 2.151655 -3.292981 -2.167992 1 -0.398766 -3.118406 -3.467231 1 -0.742154 -3.519112 -1.754567 1 -1.499934 -2.082480 -2.504091 6 1.982365 1.167377 -0.896275 6 2.917007 1.336905 0.127263 6 1.341634 2.256435 -1.492798 6 3.216504 2.630870 0.558173 1 3.359492 0.474958 0.614109 6 1.639023 3.544224 -1.041408 1 0.639006 2.102054 -2.306052 6 2.577194 3.733262 -0.020108 1 3.935887 2.773571 1.358451 1 1.149858 4.398082 -1.499662 1 2.810777 4.736723 0.321956 ------------------------------ File con3-phmim-5 Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1111.685023170 Enthalpy correction 0.43733 Solvated B97-D energy -1111.747542320 Counterpoise correction 0.002307958 Dissociation energy 19.1 Dissociation enthalpy 17.0 Solvated dissociation energy 8.2 Solvated dissociation enthalpy 6.0 B97-D/6-311++G(2d,2p) geometry: 6 0.224652 -2.345194 -1.043464 6 -0.880866 -1.647315 -1.559676 6 -0.691875 -0.362387 -2.088572 6 0.572820 0.229722 -2.031825 6 1.669710 -0.427737 -1.463795 6 1.477887 -1.742297 -1.001652 1 0.684805 1.233180 -2.431514 1 2.321621 -2.292860 -0.601203 8 -2.083537 -2.288209 -1.482361 6 3.033733 0.246900 -1.394419 6 2.972669 1.746205 -1.072805 1 0.080431 -3.358670 -0.682108 6 -3.220853 -1.640379 -2.078676 1 -3.427486 -0.682637 -1.582383 1 -3.052955 -1.472837 -3.150133 1 -4.057977 -2.325709 -1.935757 8 3.845349 -0.446736 -0.425732 1 4.766429 -0.218350 -0.597799 8 2.258832 1.977366 0.143436 1 3.516329 0.172126 -2.382647 1 4.002522 2.126845 -0.976352 6 2.268524 3.362376 0.509054 1 1.799685 3.977173 -0.274920 1 1.697353 3.454792 1.437197 1 3.297061 3.715053 0.673938 1 2.492288 2.291071 -1.901349 1 -1.518144 0.192548 -2.515440 1 1.103006 0.653725 1.262235 6 0.517182 -0.188231 1.605695 7 -0.821072 -0.330123 1.507985 7 1.023766 -1.300459 2.147312 6 -1.158755 -1.589651 1.990056 6 -0.004153 -2.190377 2.391926 6 2.451524 -1.531223 2.411251 1 -2.168097 -1.961530 1.972578 1 0.173152 -3.167648 2.812159 1 2.664028 -1.336041 3.466184 1 2.682135 -2.571015 2.170772 1 3.034185 -0.874104 1.763882 6 -1.736808 0.666876 1.015030 6 -3.104089 0.534474 1.276957 6 -1.247706 1.757253 0.287151 6 -3.991631 1.496124 0.786580 1 -3.485173 -0.290665 1.867791 6 -2.143909 2.717164 -0.184098 1 -0.191656 1.844193 0.062454 6 -3.516560 2.588871 0.055647 1 -5.052630 1.392810 0.991253 1 -1.766359 3.562818 -0.751092 1 -4.208696 3.336857 -0.318322 ------------------------------ File con3-amim-4 Molecule 11a Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -997.405346477 Enthalpy correction 0.41720 Solvated B97-D energy -997.468862783 Counterpoise correction 0.001459960 Dissociation energy 20.4 Dissociation enthalpy 18.8 Solvated dissociation energy 8.8 Solvated dissociation enthalpy 7.1 B97-D/6-311++G(2d,2p) geometry: 6 1.013382 2.320185 0.491835 6 1.501173 1.993675 -0.784467 6 0.743138 1.148658 -1.620433 6 -0.468844 0.634902 -1.176770 6 -0.953294 0.920464 0.113716 6 -0.200960 1.771711 0.926755 1 -1.053465 -0.002658 -1.833287 1 -0.570013 2.024414 1.918212 8 2.682555 2.429730 -1.301935 6 -2.268967 0.357719 0.591469 6 -3.452673 0.958898 -0.170410 1 1.561862 2.990646 1.143476 6 3.435602 3.389318 -0.539260 1 2.838909 4.291925 -0.357198 1 3.757160 2.960603 0.419742 1 4.306255 3.632092 -1.150051 8 -2.255306 -1.085959 0.426070 1 -3.163132 -1.377587 0.600874 8 -4.631328 0.341537 0.330328 1 -2.399306 0.588055 1.658105 1 -3.476853 2.049516 -0.011422 6 -5.809221 0.783430 -0.352991 1 -5.749111 0.549157 -1.427459 1 -6.653424 0.252677 0.093732 1 -5.947010 1.868086 -0.227766 1 -3.340418 0.765453 -1.251272 1 1.117180 0.931985 -2.616383 1 -0.128987 -1.880064 0.753927 6 0.718230 -1.954038 0.089595 7 0.681751 -2.434716 -1.160203 7 1.964008 -1.531185 0.342618 6 1.937051 -2.305965 -1.726291 6 -0.512673 -2.991608 -1.812750 6 2.741434 -1.733617 -0.782222 6 2.394607 -0.854111 1.597769 1 2.146321 -2.631913 -2.733062 1 -0.483761 -4.083732 -1.765684 1 -1.391685 -2.604985 -1.294238 1 -0.521406 -2.665630 -2.855107 1 3.782337 -1.453071 -0.813168 1 3.486627 -0.933323 1.616020 1 2.111440 0.198428 1.511282 6 1.776138 -1.488193 2.812407 1 2.062007 -2.517109 3.025718 6 0.930774 -0.833168 3.609791 1 0.643135 0.194467 3.397870 1 0.515424 -1.299419 4.498665 ------------------------------ File con3-amim-2 Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -997.405154633 Enthalpy correction 0.41738 Solvated B97-D energy -997.467353487 Counterpoise correction 0.001861375 Dissociation energy 20.1 Dissociation enthalpy 18.3 Solvated dissociation energy 7.6 Solvated dissociation enthalpy 5.8 B97-D/6-311++G(2d,2p) geometry: 6 -1.346495 -1.969273 -0.208099 6 -1.892470 -1.185510 -1.237061 6 -1.029832 -0.549820 -2.147368 6 0.348099 -0.659246 -2.000050 6 0.913800 -1.413739 -0.957131 6 0.042924 -2.081709 -0.086920 1 0.984908 -0.145002 -2.712350 1 0.453996 -2.696443 0.706746 8 -3.223953 -0.967249 -1.432258 6 2.422053 -1.542876 -0.798252 6 3.222018 -0.356054 -1.344618 1 -1.987194 -2.500175 0.486581 6 -4.148625 -1.674151 -0.589204 1 -4.017632 -2.758525 -0.695305 1 -4.013908 -1.387985 0.462978 1 -5.142396 -1.381756 -0.931562 8 2.713467 -1.742532 0.607356 1 3.626358 -2.049138 0.671400 8 2.776650 0.857563 -0.743058 1 2.766250 -2.428296 -1.356679 1 4.289797 -0.518307 -1.121458 6 3.556774 1.979594 -1.170574 1 3.481607 2.115239 -2.260331 1 3.156408 2.861704 -0.663091 1 4.614329 1.848103 -0.896940 1 3.117978 -0.303133 -2.440593 1 -1.458380 0.028656 -2.959775 1 1.511244 0.433848 1.049904 6 0.552833 0.565766 1.530555 7 -0.426001 1.376935 1.105971 7 0.129581 -0.061035 2.637414 6 -1.506082 1.263379 1.962867 6 -0.328169 2.278757 -0.076987 6 -1.158106 0.357398 2.923533 6 0.904877 -1.049647 3.399825 1 -2.411955 1.826227 1.804715 1 0.102151 3.227461 0.260562 1 0.372902 1.786407 -0.758046 1 -1.705378 -0.021570 3.772316 1 1.265068 -0.597136 4.327897 1 0.258401 -1.900296 3.627984 1 1.739776 -1.377607 2.780119 6 -1.668912 2.499453 -0.717312 1 -2.175198 1.613810 -1.093527 6 -2.211197 3.710973 -0.855136 1 -1.710214 4.603576 -0.483837 1 -3.163499 3.847399 -1.359969 ------------------------------ File con3-amim-1 Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -997.405161165 Enthalpy correction 0.41732 Solvated B97-D energy -997.467803610 Counterpoise correction 0.001937828 Dissociation energy 20.0 Dissociation enthalpy 18.3 Solvated dissociation energy 7.9 Solvated dissociation enthalpy 6.1 B97-D/6-311++G(2d,2p) geometry: 6 0.338398 2.180596 0.665017 6 1.073873 1.992583 -0.513078 6 0.419157 1.526234 -1.666809 6 -0.935720 1.215885 -1.623322 6 -1.681851 1.363664 -0.439780 6 -1.027590 1.870912 0.687370 1 -1.414966 0.857385 -2.529673 1 -1.589089 2.026294 1.601598 8 2.419173 2.208277 -0.639023 6 -3.164407 1.013279 -0.411030 6 -3.504961 -0.267421 -1.185664 1 0.809149 2.570905 1.559938 6 3.100152 2.825583 0.466979 1 2.655159 3.801385 0.697725 1 3.059947 2.184270 1.358232 1 4.134388 2.953116 0.143213 8 -3.587520 0.906699 0.959360 1 -4.547726 0.992934 0.979087 8 -2.711870 -1.358307 -0.715771 1 -3.726007 1.823875 -0.903673 1 -4.574051 -0.492209 -1.039915 6 -3.090786 -2.592923 -1.335267 1 -2.960016 -2.540880 -2.427119 1 -2.441968 -3.371850 -0.924044 1 -4.139970 -2.835436 -1.110790 1 -3.339585 -0.115296 -2.264544 1 0.985483 1.422363 -2.587321 1 -0.584329 -1.181372 -0.236409 6 0.191273 -1.169683 0.517296 7 1.515470 -1.166409 0.311028 7 -0.031614 -1.102363 1.836078 6 2.157879 -1.083344 1.533063 6 2.191240 -1.204052 -1.012275 6 1.185016 -1.041684 2.491050 6 -1.359071 -1.074990 2.470398 1 3.233728 -1.082310 1.605508 1 1.398735 -1.368195 -1.748739 1 2.627060 -0.216710 -1.186334 1 1.251188 -0.983855 3.566256 1 -1.486976 -1.980748 3.069533 1 -1.425813 -0.190102 3.106439 1 -2.117595 -1.015921 1.689661 6 3.238207 -2.282535 -1.063311 1 2.895517 -3.304915 -0.909995 6 4.523949 -2.021948 -1.306389 1 4.871756 -1.002682 -1.466655 1 5.260170 -2.818046 -1.371349 ------------------------------ File con3-amim Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -997.404966405 Enthalpy correction 0.41746 Solvated B97-D energy -997.467067975 Counterpoise correction 0.001889612 Dissociation energy 19.9 Dissociation enthalpy 18.1 Solvated dissociation energy 7.4 Solvated dissociation enthalpy 5.6 B97-D/6-311++G(2d,2p) geometry: 6 1.155571 -0.216485 -2.070855 6 2.043530 -0.965973 -1.279263 6 1.529367 -1.934945 -0.402944 6 0.146052 -2.114298 -0.301855 6 -0.751105 -1.363261 -1.070246 6 -0.216338 -0.426013 -1.973332 1 -0.221305 -2.861899 0.394092 1 -0.887258 0.143228 -2.607161 8 3.367070 -0.669901 -1.420462 6 -2.253282 -1.595748 -0.980158 6 -2.744965 -2.026197 0.405924 1 1.562789 0.508342 -2.769230 6 4.317378 -1.519274 -0.754880 1 4.202307 -1.459065 0.336137 1 4.197898 -2.561005 -1.078416 1 5.300208 -1.145585 -1.045770 8 -2.932867 -0.387105 -1.400030 1 -3.851187 -0.622764 -1.579502 8 -2.347540 -1.071181 1.387053 1 -2.528417 -2.409225 -1.670558 1 -3.844688 -2.106082 0.380236 6 -2.861631 -1.396048 2.683347 1 -2.487833 -2.375858 3.017738 1 -2.516092 -0.618429 3.370324 1 -3.961736 -1.415020 2.674904 1 -2.347240 -3.022836 0.656697 1 2.188499 -2.543179 0.205235 1 -1.772883 0.868294 0.406201 6 -0.975112 1.582114 0.262212 7 0.185240 1.598888 0.932778 7 -0.958427 2.580492 -0.632154 6 0.968068 2.631640 0.449114 6 0.544813 0.649583 2.023251 6 0.250242 3.247193 -0.535948 6 -2.041057 2.890460 -1.576230 1 1.955014 2.822532 0.838483 1 0.161173 1.056733 2.964528 1 0.012548 -0.277583 1.787696 1 0.491557 4.085844 -1.169914 1 -2.574311 3.785254 -1.243441 1 -1.605491 3.063115 -2.563160 1 -2.712750 2.032754 -1.615991 6 2.028950 0.434867 2.101386 1 2.498779 0.034805 1.206731 6 2.741105 0.683951 3.201778 1 2.275655 1.083590 4.101152 1 3.807717 0.480861 3.242217 ------------------------------ File con3-mmimph-4 Molecule 11d Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1073.620773150 Enthalpy correction 0.43111 Solvated B97-D energy -1073.682923750 Counterpoise correction 0.001869257 Dissociation energy 21.9 Dissociation enthalpy 20.1 Solvated dissociation energy 10.2 Solvated dissociation enthalpy 8.3 B97-D/6-311++G(2d,2p) geometry: 6 -0.443456 1.216461 -1.391450 6 -0.639619 2.131838 -0.345282 6 0.358274 2.289844 0.635774 6 1.501371 1.501059 0.601263 6 1.696835 0.552185 -0.419844 6 0.723796 0.445013 -1.416887 1 2.250377 1.612416 1.379969 1 0.870935 -0.264154 -2.228359 8 -1.760216 2.889702 -0.175417 6 2.896291 -0.362814 -0.407418 6 4.224346 0.395433 -0.385854 1 -1.184058 1.095838 -2.173090 6 -2.747460 2.866988 -1.223074 1 -2.304482 3.185692 -2.174742 1 -3.177136 1.862503 -1.329031 1 -3.518813 3.574208 -0.914190 8 2.787566 -1.222420 0.761423 1 3.665262 -1.614801 0.890881 8 5.257296 -0.579420 -0.314665 1 2.884945 -0.991869 -1.309670 1 4.313961 1.004991 -1.299841 6 6.556820 0.012464 -0.203742 1 6.626765 0.634155 0.702407 1 7.275083 -0.808731 -0.144384 1 6.776979 0.632957 -1.085488 1 4.266956 1.066340 0.488351 1 0.213116 3.033463 1.413556 1 0.623719 -1.165887 1.680885 6 -0.368859 -1.172396 1.254369 7 -1.392048 -0.400596 1.643233 7 -0.730911 -1.932515 0.212705 6 -2.475820 -0.650873 0.802664 6 -1.388778 0.550920 2.756250 6 -2.051086 -1.629858 -0.115333 6 0.139652 -2.871651 -0.499554 1 -2.095640 0.214998 3.520815 1 -0.382088 0.601511 3.171762 1 -1.678011 1.533674 2.376871 1 -0.233513 -3.890618 -0.362376 1 0.134723 -2.614982 -1.562201 1 1.150373 -2.771778 -0.100079 6 -3.758563 -0.104022 0.757480 1 -4.083453 0.652065 1.463677 6 -2.890308 -2.104330 -1.124936 1 -2.565436 -2.859390 -1.832654 6 -4.598712 -0.576190 -0.251586 1 -5.607389 -0.183026 -0.327895 6 -4.172554 -1.556102 -1.175337 1 -4.862856 -1.894093 -1.941475 ------------------------------ File con3-mmimph Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1073.620017250 Enthalpy correction 0.43126 Solvated B97-D energy -1073.681642020 Counterpoise correction 0.002185873 Dissociation energy 21.3 Dissociation enthalpy 19.3 Solvated dissociation energy 9.2 Solvated dissociation enthalpy 7.2 B97-D/6-311++G(2d,2p) geometry: 6 -0.729369 1.366351 -1.463005 6 -0.880175 2.197165 -0.340279 6 0.246767 2.501298 0.443084 6 1.483818 1.942261 0.140231 6 1.644139 1.074280 -0.953267 6 0.525160 0.827981 -1.760807 1 2.328793 2.181654 0.777180 1 0.630842 0.186991 -2.629755 8 -2.057419 2.740074 0.074730 6 2.986250 0.444149 -1.295493 6 3.974212 0.349678 -0.129544 1 -1.573575 1.140470 -2.103799 6 -3.220196 2.519043 -0.741080 1 -3.063261 2.913910 -1.752885 1 -3.460716 1.449104 -0.790178 1 -4.029803 3.061850 -0.250684 8 2.732861 -0.871660 -1.849921 1 3.548983 -1.168269 -2.271682 8 3.409416 -0.397626 0.946632 1 3.482409 1.058327 -2.064395 1 4.891676 -0.146119 -0.488142 6 4.354947 -0.594928 2.004674 1 4.683254 0.369544 2.421546 1 3.852217 -1.178478 2.781211 1 5.234914 -1.148110 1.644059 1 4.255486 1.360323 0.208933 1 0.130836 3.174526 1.287270 6 0.418642 -1.460314 0.367726 6 -1.616900 -0.898555 1.047045 6 -1.732685 -1.647679 -0.139274 7 -0.435679 -1.986156 -0.521029 1 1.496445 -1.518950 0.306734 7 -0.254197 -0.814169 1.328673 6 -0.065111 -2.715704 -1.734996 1 -0.548029 -2.238468 -2.592155 1 1.016686 -2.659148 -1.853327 1 -0.396021 -3.755233 -1.654497 6 0.342292 -0.163021 2.497754 1 -0.104005 0.826698 2.607797 1 0.150143 -0.768125 3.389391 1 1.412634 -0.059628 2.318600 6 -2.734310 -0.381581 1.703205 6 -3.974169 -0.645682 1.120452 1 -4.873074 -0.264100 1.593827 6 -2.971838 -1.913558 -0.723872 6 -4.091183 -1.396552 -0.069659 1 -5.077634 -1.578796 -0.483863 1 -3.062510 -2.491701 -1.637194 1 -2.645158 0.202349 2.612423 ------------------------------ File con3-mmimph-2 Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1073.619333060 Enthalpy correction 0.43115 Solvated B97-D energy -1073.680851660 Counterpoise correction 0.002156188 Dissociation energy 20.9 Dissociation enthalpy 19.0 Solvated dissociation energy 8.7 Solvated dissociation enthalpy 6.8 B97-D/6-311++G(2d,2p) geometry: 6 -0.435307 1.453376 -1.389448 6 -0.619006 2.247165 -0.248757 6 0.480805 2.520043 0.583961 6 1.723098 1.960707 0.306117 6 1.916433 1.128516 -0.811940 6 0.827017 0.912179 -1.662042 1 2.553810 2.185872 0.968773 1 0.960425 0.305986 -2.550775 8 -1.814446 2.775901 0.151000 6 3.287841 0.533118 -1.105976 6 4.027037 0.034639 0.143653 1 -1.257206 1.253614 -2.067029 6 -2.926583 2.662257 -0.755677 1 -2.684609 3.126599 -1.719687 1 -3.199442 1.609876 -0.907070 1 -3.749878 3.197091 -0.279188 8 3.137639 -0.527763 -2.065084 1 3.996152 -0.674789 -2.478732 8 3.228209 -0.910653 0.858012 1 3.925239 1.323801 -1.534979 1 4.969146 -0.440400 -0.174597 6 3.950812 -1.494743 1.948994 1 4.267301 -0.723797 2.668190 1 3.275922 -2.201593 2.440687 1 4.838746 -2.031470 1.584044 1 4.285080 0.883031 0.797780 1 0.342825 3.174063 1.439471 1 1.135224 -0.742495 1.228830 6 0.105402 -0.928971 0.949809 7 -0.978557 -0.391084 1.525991 7 -0.254246 -1.699570 -0.083924 6 -0.992170 0.511002 2.678945 6 0.666841 -2.422068 -0.967039 1 -1.549082 0.043177 3.496246 1 0.036243 0.700549 2.986739 1 -1.466305 1.450152 2.383138 1 0.496493 -3.497649 -0.861979 1 0.481208 -2.111011 -1.997390 1 1.689314 -2.158801 -0.695460 6 -2.105098 -0.810660 0.821385 6 -1.640205 -1.646259 -0.212144 6 -3.461629 -0.527368 0.987241 1 -3.817823 0.118725 1.782133 6 -2.512735 -2.233538 -1.130668 1 -2.156102 -2.877068 -1.927628 6 -3.869025 -1.948628 -0.969510 1 -4.586531 -2.382147 -1.658704 6 -4.334681 -1.113073 0.070054 1 -5.399689 -0.923210 0.156896 ------------------------------ File con3-bzmim-10_200 Molecule 11b Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1150.986954250 Enthalpy correction 0.46638 Solvated B97-D energy -1151.049592500 Counterpoise correction 0.001954143 Dissociation energy 20.4 Dissociation enthalpy 18.6 Solvated dissociation energy 10.0 Solvated dissociation enthalpy 8.2 B97-D/6-311++G(2d,2p) geometry: 1 -3.536494 2.589923 1.692509 1 -2.187546 1.239141 3.289375 1 -4.389778 1.555993 -0.396952 6 -3.319180 1.548644 1.475273 1 -1.690093 -1.140850 2.789550 6 -2.555843 0.790624 2.371374 1 -3.909132 -0.832293 -0.889209 6 -3.803774 0.966505 0.300182 6 -2.273894 -0.548209 2.088521 6 -3.524209 -0.374334 0.019186 6 -2.756664 -1.136456 0.910001 1 -2.478427 -3.201512 1.493494 1 -3.130652 -2.986509 -0.143944 1 -0.379774 -4.460110 1.168548 1 1.177944 -1.014743 -2.610530 1 2.116912 -2.542681 -2.701911 1 2.488716 -1.309896 -1.443957 1 1.925772 -4.033198 -0.337620 6 -2.436953 -2.577976 0.596718 6 -0.144677 -3.713495 0.426278 6 1.702265 -1.779975 -2.038508 6 0.984539 -3.506697 -0.316325 7 -1.054166 -2.738454 0.058161 7 0.737973 -2.415523 -1.126792 6 -0.497295 -1.961145 -0.883449 1 -0.928799 -1.081572 -1.349005 1 4.291152 1.452937 -1.324263 1 0.171099 3.406359 -1.583382 1 -2.028282 5.187857 -0.700316 1 -3.150832 4.685646 -2.005049 1 -1.422716 4.988504 -2.375826 6 -2.129161 4.600554 -1.625910 1 -0.425078 3.421374 0.103552 1 -1.096163 1.070997 -0.064960 8 -1.891326 3.211771 -1.372759 1 -1.422498 1.311624 -2.452543 8 -0.656718 0.839968 -2.089516 1 6.291299 -0.701840 1.988889 1 4.746151 -1.609269 1.924089 1 4.833756 -0.047422 2.804490 6 5.205310 -0.611107 1.938943 1 2.661911 -0.601626 2.098815 6 -0.570156 2.973010 -0.892502 6 -0.379463 1.458619 -0.799041 8 4.931603 0.094724 0.718367 1 0.383893 0.029638 1.380082 1 1.992416 2.059033 -2.044358 6 1.238072 0.334985 0.780310 6 1.020338 1.087334 -0.376710 6 2.138524 1.484871 -1.134054 6 3.427205 1.141541 -0.745152 6 3.634936 0.381475 0.424581 6 2.528132 -0.026965 1.189498 ------------------------------ File con3-bzmim-10 Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1150.986280200 Enthalpy correction 0.46614 Solvated B97-D energy -1151.048266480 Counterpoise correction 0.001645022 Dissociation energy 20.2 Dissociation enthalpy 18.5 Solvated dissociation energy 9.3 Solvated dissociation enthalpy 7.7 B97-D/6-311++G(2d,2p) geometry: 6 3.251394 0.267603 1.131378 6 4.030065 0.648515 0.024570 6 3.418234 1.315444 -1.056946 6 2.060200 1.605777 -1.019869 6 1.268009 1.237851 0.084593 6 1.881972 0.566958 1.145302 1 1.601140 2.120275 -1.859155 1 1.288541 0.283050 2.012113 8 5.363655 0.415495 -0.104905 6 -0.196532 1.596377 0.140559 6 -0.402152 3.111916 0.105178 1 3.697982 -0.239837 1.978614 6 6.052437 -0.187413 1.002858 1 5.952411 0.431080 1.904077 1 5.663978 -1.195564 1.202065 1 7.099334 -0.244539 0.701503 8 -0.874555 0.967540 -0.977979 1 -1.793107 1.279634 -0.954364 8 -1.799843 3.369159 0.194455 1 -0.630874 1.215416 1.076284 1 0.136159 3.573531 0.949297 6 -2.095812 4.763022 0.065912 1 -1.751803 5.148549 -0.906403 1 -3.181799 4.867594 0.138328 1 -1.616937 5.340762 0.871393 1 0.006082 3.519262 -0.834259 1 4.031980 1.605466 -1.904322 1 -0.784330 -0.978733 -0.642910 6 -0.449493 -1.995276 -0.434858 7 0.736095 -2.502810 -0.802375 7 -1.118432 -2.945668 0.238090 6 0.831712 -3.805063 -0.347982 6 1.774652 -1.762543 -1.537279 6 -0.335277 -4.085288 0.304801 6 -2.494054 -2.820384 0.811832 1 1.703349 -4.413114 -0.534067 1 2.203364 -2.421733 -2.295202 1 1.313036 -0.894679 -2.006111 1 2.541945 -1.422634 -0.838089 1 -0.674485 -4.984360 0.795291 1 -3.074013 -3.651472 0.399056 1 -2.399341 -2.960191 1.892740 6 -3.127115 -1.493059 0.486044 6 -3.746895 -1.296354 -0.756112 6 -3.066600 -0.438278 1.407197 6 -4.297239 -0.052172 -1.076290 1 -3.803098 -2.115943 -1.468911 6 -3.617221 0.805622 1.089352 1 -2.593372 -0.593835 2.374169 6 -4.229932 0.999786 -0.154033 1 -4.782460 0.094379 -2.036726 1 -3.558236 1.624789 1.797697 1 -4.655190 1.967456 -0.401179 ------------------------------ File con3-bzmim-3-finish Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1150.985758010 Enthalpy correction 0.46647 Solvated B97-D energy -1151.046693670 Counterpoise correction 0.001564756 Dissociation energy 19.9 Dissociation enthalpy 18.0 Solvated dissociation energy 8.4 Solvated dissociation enthalpy 6.6 B97-D/6-311++G(2d,2p) geometry: 1 -5.858259 -0.693403 1.731595 1 -5.816207 -1.260067 -0.691425 1 -3.887632 0.405283 2.781817 6 -4.981588 -0.463147 1.133373 1 -3.813782 -0.720942 -2.057965 6 -4.958761 -0.781445 -0.227786 1 -1.879181 0.917846 1.419455 6 -3.872682 0.156817 1.724461 6 -3.831702 -0.474847 -0.998926 6 -2.743989 0.450363 0.956593 6 -2.719127 0.138473 -0.410986 1 2.378588 3.553632 -0.333481 1 1.410887 4.896089 0.353836 1 1.794831 4.875726 -1.393937 1 -1.113550 5.075066 -0.979982 1 -0.655373 -0.230792 -0.952563 1 -1.697021 0.248994 -2.306319 1 -2.831953 2.912907 -1.359778 6 1.567056 4.259097 -0.520478 6 -0.926252 4.012585 -0.990202 6 -1.489044 0.413040 -1.244696 6 -1.768789 2.954742 -1.184119 7 0.338507 3.489016 -0.778766 7 -1.002696 1.806748 -1.089566 6 0.268751 2.150864 -0.843287 1 1.111720 1.481016 -0.714424 1 0.670878 -2.989147 -1.726791 1 4.285865 -1.350032 1.714140 1 6.865982 -0.877479 0.143264 1 6.357657 -1.897372 -1.242657 1 6.098248 -2.472618 0.435161 6 6.111907 -1.591051 -0.222905 1 5.130681 0.201762 1.407162 1 2.842186 0.736041 1.758684 8 4.817532 -0.980215 -0.271918 1 3.753132 0.842950 -0.877200 8 3.160185 1.211674 -0.204404 1 -3.077831 -4.204745 0.316989 1 -2.882741 -2.531730 0.932787 1 -2.005161 -3.890118 1.717959 6 -2.383203 -3.493767 0.766734 1 -0.995956 -1.818196 2.069802 6 4.394331 -0.514021 1.005407 6 3.042697 0.192245 0.828381 8 -1.311277 -3.350157 -0.182921 1 0.905119 -0.295749 2.428300 1 2.586101 -1.453674 -1.354446 6 0.858479 -0.878387 1.509891 6 1.879802 -0.746943 0.562775 6 1.798369 -1.521194 -0.611621 6 0.732250 -2.389173 -0.823745 6 -0.292785 -2.508047 0.137764 6 -0.221318 -1.748919 1.316441 ------------------------------ File con3-bzmim-1-finish Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1150.985710530 Enthalpy correction 0.46655 Solvated B97-D energy -1151.047668870 Counterpoise correction 0.001897115 Dissociation energy 19.6 Dissociation enthalpy 17.8 Solvated dissociation energy 8.8 Solvated dissociation enthalpy 6.9 B97-D/6-311++G(2d,2p) geometry: 1 4.697448 -0.955318 -1.563905 1 2.506496 -1.582777 -2.572013 1 4.920465 -0.790967 0.909572 6 3.840095 -1.153036 -0.927162 1 0.541585 -1.990728 -1.114649 6 2.611072 -1.507370 -1.493827 1 2.966557 -1.243089 2.365048 6 3.966152 -1.058665 0.466023 6 1.503627 -1.752052 -0.672773 6 2.864962 -1.316030 1.284575 6 1.626710 -1.655388 0.717182 1 -0.469628 -2.071023 0.974612 1 0.565245 -2.774208 2.243286 1 -0.573838 -1.818725 4.245829 1 -0.929997 3.105495 3.777336 1 0.110373 3.114488 2.324412 1 0.847275 3.008907 3.962288 1 -0.845341 0.776231 5.218545 6 0.419140 -1.907087 1.591081 6 -0.364416 -0.864395 3.788538 6 -0.004609 2.726838 3.337445 6 -0.501617 0.408762 4.264240 7 0.136408 -0.764443 2.502399 7 -0.085811 1.260125 3.255091 6 0.295012 0.533081 2.194602 1 0.666372 0.932860 1.249655 1 -2.840979 -1.383516 -0.251748 1 -1.095153 3.375457 -1.825454 1 -1.270262 5.071323 0.532230 1 -2.330088 3.960900 1.460970 1 -2.631668 4.237068 -0.280579 6 -1.854478 4.138228 0.491973 1 0.368794 3.979180 -0.993153 1 0.888210 2.122073 -2.378559 8 -1.011284 3.014630 0.223527 1 1.897810 0.848678 -0.720868 8 1.382968 1.613066 -0.421787 1 -3.348638 -4.377632 -3.478415 1 -1.644071 -3.896375 -3.761470 1 -2.981636 -2.892030 -4.414022 6 -2.664913 -3.533953 -3.582127 1 -0.989966 -1.691733 -4.130321 6 -0.356418 3.151090 -1.040070 6 0.374350 1.872180 -1.438690 8 -2.739531 -2.820470 -2.335200 1 0.299964 0.350010 -3.668718 1 -1.541235 0.684749 0.194371 6 -0.382092 -0.026365 -2.909203 6 -0.500285 0.660077 -1.696299 6 -1.400033 0.152891 -0.738660 6 -2.131220 -1.004032 -0.981595 6 -1.989054 -1.694660 -2.202788 6 -1.110118 -1.191921 -3.176329 ------------------------------ File con3-bzmim-9 Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1150.985225140 Enthalpy correction 0.46643 Solvated B97-D energy -1151.047079000 Counterpoise correction 0.001725455 Dissociation energy 19.4 Dissociation enthalpy 17.6 Solvated dissociation energy 8.5 Solvated dissociation enthalpy 6.7 B97-D/6-311++G(2d,2p) geometry: 6 1.306810 -1.261910 1.627675 6 2.516365 -1.708161 1.074501 6 3.241978 -0.863347 0.212727 6 2.743808 0.391360 -0.115258 6 1.521540 0.846044 0.413796 6 0.826239 0.008985 1.290261 1 3.303549 1.027757 -0.794647 1 -0.114814 0.343994 1.717481 8 3.056945 -2.945241 1.279608 6 0.967096 2.192491 0.020836 6 1.918845 3.341897 0.357730 1 0.739746 -1.885585 2.308806 6 2.445111 -3.786764 2.273251 1 2.436090 -3.285743 3.249177 1 1.417540 -4.049201 1.986354 1 3.061681 -4.685714 2.317883 8 0.689373 2.170651 -1.404762 1 0.598106 3.097570 -1.676417 8 1.306498 4.538002 -0.109096 1 0.026705 2.372992 0.562303 1 2.082371 3.376865 1.447157 6 2.148660 5.683505 0.064369 1 3.094530 5.559644 -0.485505 1 1.601244 6.542296 -0.331441 1 2.369098 5.845124 1.130340 1 2.891647 3.187365 -0.137986 1 4.190628 -1.212588 -0.183912 1 0.620340 -0.091723 -2.199468 6 0.072593 -0.947870 -1.837144 7 0.544624 -2.195411 -1.698951 7 -1.193637 -0.921170 -1.398124 6 -0.447155 -2.984219 -1.144419 6 1.873054 -2.669075 -2.114047 6 -1.538057 -2.184452 -0.955800 6 -2.095801 0.273107 -1.480048 1 -0.290646 -4.030910 -0.936545 1 1.758133 -3.362311 -2.952039 1 2.469355 -1.808442 -2.415634 1 2.355395 -3.163794 -1.268827 1 -2.511732 -2.389938 -0.541329 1 -2.577412 0.232023 -2.462155 1 -1.436651 1.143633 -1.440786 6 -3.124475 0.281828 -0.379117 6 -4.356109 -0.364958 -0.561151 6 -2.857926 0.924772 0.837682 6 -5.302608 -0.384688 0.468010 1 -4.579786 -0.839571 -1.514390 6 -3.803400 0.909378 1.866445 1 -1.917732 1.452370 0.969725 6 -5.024254 0.248921 1.684321 1 -6.256677 -0.881097 0.317317 1 -3.594603 1.419424 2.802376 1 -5.761419 0.240760 2.481766 ------------------------------ File con3-bzmim-8 Charge 1 Multiplicity 1 B97-D/6-311++G(2d,2p) energy -1150.984848570 Enthalpy correction 0.46647 Solvated B97-D energy -1151.046681010 Counterpoise correction 0.002010140 Dissociation energy 19.0 Dissociation enthalpy 17.2 Solvated dissociation energy 8.1 Solvated dissociation enthalpy 6.3 B97-D/6-311++G(2d,2p) geometry: 6 -0.235018 2.188876 1.113453 6 0.478305 2.717465 0.027299 6 -0.070718 2.627938 -1.265212 6 -1.297948 2.004324 -1.460225 6 -2.022680 1.458114 -0.383640 6 -1.477907 1.579268 0.898321 1 -1.694513 1.950276 -2.469564 1 -2.030155 1.198932 1.750010 8 1.700037 3.319131 0.112193 6 -3.390643 0.830938 -0.620249 6 -3.466150 -0.055954 -1.869026 1 0.152598 2.262293 2.122833 6 2.275238 3.481229 1.418112 1 1.618729 4.082159 2.060217 1 2.456555 2.504022 1.886966 1 3.221672 4.000780 1.260750 8 -3.784831 0.082062 0.553133 1 -4.745454 0.001145 0.527041 8 -2.498600 -1.099883 -1.794792 1 -4.118843 1.641862 -0.781001 1 -4.480303 -0.484501 -1.937620 6 -2.569236 -1.968982 -2.930305 1 -2.367666 -1.413729 -3.858776 1 -1.806350 -2.740957 -2.793506 1 -3.560066 -2.442552 -3.001789 1 -3.300641 0.552414 -2.772348 1 0.479769 3.050089 -2.100144 1 -1.842553 -1.568334 0.182450 6 -1.057127 -1.524497 0.924877 7 0.231043 -1.263505 0.670349 7 -1.208128 -1.650828 2.251480 6 0.922147 -1.206417 1.864485 6 0.763562 -0.927929 -0.687513 6 0.019444 -1.455785 2.860136 6 -2.473604 -1.957210 2.931457 1 1.981114 -1.007649 1.892639 1 0.274336 -1.614385 -1.382002 1 0.429492 0.087682 -0.907106 1 0.142885 -1.521400 3.929725 1 -2.494591 -3.012389 3.218080 1 -2.554640 -1.328504 3.821075 1 -3.289696 -1.726956 2.246137 6 2.263881 -1.042985 -0.741158 6 3.057512 0.109713 -0.657193 6 2.875891 -2.301473 -0.844074 6 4.452695 0.003705 -0.676248 1 2.586483 1.086066 -0.590222 6 4.268789 -2.407208 -0.859646 1 2.261960 -3.196757 -0.916723 6 5.058521 -1.253368 -0.773866 1 5.063287 0.900453 -0.622204 1 4.737712 -3.383014 -0.946033 1 6.141402 -1.335281 -0.791979