9.106067631783E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 9.106067631783E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.160050711045E+01 molecule Molecule made up of ON hybrids (at x=0.3456 oxyn false 1 false 0 1024 200.000000000 0.00000000000 1000 0 4 0 true false 0.250000000000 0.100000000000E-11 0 0.500000000000 false 0.100000000000E-03 true 0.100000000000E-03 false 0.100000000000E-02 true 0.100000000000E-02 false 0.100000000000E-03 false false false diagon 0.190000000000E-02 false 0.00000000000 Broyden 4 4 0.200000000000 0.200000000000 0.155574000000E-02 0.679773000000E-02 1 2.40936077559 1 0 0 0 1 0 0 0 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.818721551184E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.818721551184E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 6.138721551184E+00 4.818722 4.818722 6.138722 90.000000 90.000000 90.000000 26 676 5.30880000000 48 48 54 200.000000000 213.861848251 -152.855090 1232.617191 321.732702 448.705662 -38.253755 0.000000 8.089479 0.000000 0.562207 0.000000 0.000000 -146.387844 0.000000 0.000000 0.000000 0.000000 0.000000 -639.655079 -638.168740 -638.202071 -639.6550789 0.6080592 3.7790359 -638.1687397 -638.2020710 -4.2113250 0.691200000066 -638.4283237 0.0281608 2.5624021 -638.3025756 -638.3359068 -4.0706886 0.691200000093 -638.4918783 0.0510940 0.7858935 -638.4075199 -638.4408512 -3.6142855 0.691200000079 -638.4290511 0.0215292 0.0455028 -638.4179541 -638.4512854 -3.1315423 0.691200000138 -638.4185250 0.0026568 0.0300227 -638.4182579 -638.4515892 -3.1101469 0.691200000093 -638.4183519 0.0016059 0.0058867 -638.4183065 -638.4516378 -3.1228428 0.691200000143 -638.4183196 0.0002897 0.0042868 -638.4183130 -638.4516443 -3.1226683 0.691200000146 -638.4183265 0.0004700 0.0017586 -638.4183195 -638.4516508 -3.1219761 0.691200000057 -638.4183216 0.0002735 0.0001937 -638.4183205 -638.4516518 -3.1214863 0.691200000113 -638.4183205 0.0000037 0.0001243 -638.4183205 -638.4516518 -3.1214623 0.691200000042 -638.418320 -638.451652 -147.436475 -3.121462 -638.418320 0.691200000042 2.768886073203E-13 -9.134469519844E-14 6.247928131555E+00 -3.082883462947E-13 -1.941074772967E-13 -6.263674446485E+00 -3.139973897446E-14 -2.854521724951E-13 -1.574631492903E-02 6.26367444648 3.61179141860 6.26367444648 -2.462231329138E-07 -2.926627067093E-18 2.180337164984E-16 -3.438786803834E-17 -2.462231332181E-07 -5.853254134185E-18 0.000000000000E+00 4.389940600639E-18 3.864608584821E-03 4.818721551184E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.818721551184E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 6.138721551184E+00 4.818722 4.818722 6.138722 90.000000 90.000000 90.000000 26 676 0.571408710127 48 48 54 200.000000000 213.861848251 -629.4974033 0.2250215 2.6035252 -634.5660007 -634.5993320 -0.7367243 0.691199999989 -634.6372100 0.1073034 1.6297304 -634.6657556 -634.6990869 0.8308807 0.691200000151 -634.7381501 0.0445600 0.0975692 -634.7125516 -634.7458829 0.1835207 0.691200000148 -634.7146220 0.0045584 0.0401934 -634.7137365 -634.7470678 0.1761298 0.691200000100 -634.7136993 0.0016863 0.0404626 -634.7137298 -634.7470610 0.1341471 0.691200000019 -634.7137734 0.0008609 0.0016824 -634.7137565 -634.7470878 0.1479235 0.691199999998 -634.7137567 0.0000261 0.0003067 -634.7137566 -634.7470879 0.1468988 0.691200000077 -634.713757 -634.747088 -164.931311 0.146899 0.691200000077 -3.301343332136E-12 5.203414511014E-14 -5.035712236714E+01 3.412669679409E-12 1.432317151864E-12 5.037357317095E+01 1.113263472731E-13 1.484351296975E-12 1.645080380992E-02 50.3735731709 29.0784474801 50.3735731709 -1.615563396050E-06 -1.170650826837E-17 -9.648732007459E-16 -3.072958420447E-17 -1.615563383150E-06 -1.395199547444E-16 4.881971380656E-16 7.887959013735E-17 -2.447052663133E-02 4.818721551184E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.818721551184E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 6.138721551184E+00 4.818722 4.818722 6.138722 90.000000 90.000000 90.000000 26 676 0.815887761749 48 48 54 200.000000000 213.861848251 -643.3186933 0.2339370 1.9279299 -638.4516841 -638.4850154 -2.2221149 0.691200000123 -638.5161269 0.0863483 1.1567127 -638.5292639 -638.5625952 -3.3863888 0.691199999987 -638.5795519 0.0327504 0.0798039 -638.5610122 -638.5943434 -2.9036341 0.691199999962 -638.5619781 0.0017001 0.0301337 -638.5615579 -638.5948892 -2.8578919 0.691200000062 -638.5615825 0.0003685 0.0108823 -638.5615718 -638.5949031 -2.8601760 0.691200000108 -638.5615821 0.0001075 0.0059591 -638.5615772 -638.5949085 -2.8549919 0.691200000121 -638.5615796 0.0000990 0.0021138 -638.5615786 -638.5949098 -2.8509701 0.691200000124 -638.5615787 0.0000517 0.0002609 -638.5615787 -638.5949099 -2.8497556 0.691200000055 -638.561579 -638.594910 -148.994354 -2.849756 0.691200000055 1.242647305238E-12 4.390594878312E-13 3.806904542187E+00 -9.172318285932E-13 -2.229931598836E-14 -3.769597421719E+00 3.254154766444E-13 4.167601718429E-13 3.730712046782E-02 3.80690454219 2.18717423918 3.80690454219 4.632781605148E-07 -1.463313533546E-17 4.588930312801E-16 -2.926627067093E-17 4.632781601753E-07 2.319325934937E-17 -1.009895622151E-17 -1.265792222251E-17 2.302154817413E-03 4.818721551184E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.818721551184E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 6.138721551184E+00 4.818722 4.818722 6.138722 90.000000 90.000000 90.000000 26 676 0.698305545967 48 48 54 200.000000000 213.861848251 -638.7696304 0.0130087 0.0860272 -638.4819104 -638.5152417 -2.9861317 0.691199999998 -638.4824566 0.0059574 0.0483072 -638.4824269 -638.5157582 -3.0411465 0.691200000045 -638.4826873 0.0020958 0.0042805 -638.4825861 -638.5159174 -3.0206295 0.691200000095 -638.4825871 0.0000316 0.0025454 -638.4825867 -638.5159180 -3.0192492 0.691200000142 -638.4825871 0.0000263 0.0005060 -638.4825869 -638.5159182 -3.0179334 0.691200000144 -638.482587 -638.515918 -148.036882 -3.017933 0.691200000144 -5.267014205115E-12 -1.697361347032E-12 5.366420683046E+00 4.193714036533E-12 1.930283979828E-13 -5.350040489123E+00 -1.073300168582E-12 -1.504332949049E-12 1.638019392284E-02 5.36642068305 3.09357948507 5.36642068305 6.723300038398E-07 -1.316982180191E-17 -1.365746268034E-15 4.682603307348E-17 6.723300033832E-07 -2.809745732304E-16 3.038944737424E-16 6.217245038616E-17 3.290166600342E-03 4.818721551184E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.818721551184E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 6.138721551184E+00 4.818722 4.818722 6.138722 90.000000 90.000000 90.000000 26 676 0.700008464687 48 48 54 200.000000000 213.861848251 -638.6978240 0.0160487 0.0999991 -638.3434493 -638.3767806 -3.1859900 0.691200000066 -638.3443621 0.0076274 0.0564054 -638.3443348 -638.3776660 -3.2497951 0.691200000040 -638.3448007 0.0026663 0.0054818 -638.3446192 -638.3779505 -3.2263577 0.691200000131 -638.3446200 0.0000312 0.0035113 -638.3446197 -638.3779510 -3.2254489 0.691199999972 -638.3446205 0.0000374 0.0004428 -638.3446201 -638.3779514 -3.2229952 0.691200000074 -638.344620 -638.377951 -146.850539 -3.222995 0.691200000074 6.098703465240E-12 1.070803600722E-12 7.073017211918E+00 -6.132957725939E-12 -1.436182381516E-12 -7.099296709054E+00 -3.425426069941E-14 -3.653787807938E-13 -2.627949713528E-02 7.09929670905 4.09120166217 7.09929670905 -1.685694428409E-07 2.048638946965E-17 1.697289540876E-15 -4.316774923961E-17 -1.685694431570E-07 3.180914069812E-16 -3.601292872898E-16 -1.194393395492E-16 4.419795342359E-03 4.818721551184E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.818721551184E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 6.138721551184E+00 -3.22300 1 up -2.757292533583E+01 -1.468790027938E+01 -1.070872755671E+01 -1.070872755657E+01 -9.990313500794E+00 -3.206490977666E+00 -3.206490977653E+00 9.265572184701E+00 1.794730611896E+01 1.907094422064E+01 1.907094423209E+01 2.158775504641E+01 2.202959171690E+01 2.231781316611E+01 2.231781318848E+01 2.291797127557E+01 2.291902068476E+01 2.799597791759E+01 2.799597791781E+01 3.426726432320E+01 3.727495252366E+01 3.727651697622E+01 6.197892556381E+01 6.906016817242E+01 6.906016821259E+01 8.659817457110E+01 down -2.712679997645E+01 -1.408801879767E+01 -1.009523565694E+01 -1.009523565673E+01 -9.560116388386E+00 -2.450283599396E+00 -2.450283599232E+00 9.734514114184E+00 1.807425070863E+01 1.945721764651E+01 1.945721765799E+01 2.186344790101E+01 2.233215883585E+01 2.272977165133E+01 2.272977167394E+01 2.327496710371E+01 2.327603587597E+01 2.831850191155E+01 2.831850191176E+01 3.452936553946E+01 3.777625610354E+01 3.777785459232E+01 6.237666513429E+01 6.949400492739E+01 6.949400496767E+01 8.691800725700E+01 -146.850539 1232.617191 321.941417 451.147158 -37.539668 0.000000 5.295538 0.000000 0.283486 0.000000 0.000000 -146.855361 0.000000 0.000000 0.000000 0.000000 0.000000 -638.344620 -638.344620 -638.377951 -146.8505391 451.1471585 455.6310578 0.0000000 0.0000000 0.0000000 0.0000000 -146.8553611 -1316.9208069 -81.3466684 0.0000000 -638.3446201 6.098703465240E-12 1.070803600722E-12 7.073017211918E+00 -6.132957725939E-12 -1.436182381516E-12 -7.099296709054E+00 -3.425426069941E-14 -3.653787807938E-13 -2.627949713528E-02 -2.293522125405E-06 2.787337178462E-16 2.309298203525E-14 -5.873317626043E-16 -2.293522129706E-06 4.327888065104E-15 -4.899847057008E-15 -1.625067766038E-15 6.013485146907E-02 142.541589481 -32.1134486631 0.395998522064E-01 0.691200000074 7.687907563014E-15 2.954184299378E-15 2.626226690928E-04