1.376932944731E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.123123727778E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.062217830507E+01 molecule Water molecule with Floating H orbitals floating false 3 false 0 1024 300.000000000 0.00000000000 1000 0 0 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 diagon 0.190000000000E-02 false 0.00000000000 Single-Point 0.679773000000E-02 1 2.81050622447 1 0 0 0 1 0 0 0 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 7.286412448942E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 5.943312448942E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 5.621012448942E+00 7.286412 5.943312 5.621012 90.000000 90.000000 90.000000 33 1089 80 64 60 300.000000000 314.901748172 -86.015359 815.854478 175.155695 371.429534 -66.923798 0.000000 -14.823578 0.000000 1.901145 0.000000 0.000000 -116.471555 0.000000 0.000000 0.000000 0.000000 0.000000 -468.250780 -465.587035 -465.587035 -468.2507803 1.6276104 6.7199870 -465.5870349 -465.5870349 -3.1587594 -466.6084971 0.0341452 2.5840807 -466.1946130 -466.1946130 -1.9832572 -466.2852051 0.0229383 0.3236748 -466.2725268 -466.2725268 -1.1956567 -466.2787378 0.0076444 0.2402670 -466.2758170 -466.2758170 -1.1245090 -466.2781004 0.0176549 0.0427036 -466.2774650 -466.2774650 -0.9093525 -466.2778135 0.0020451 0.0230412 -466.2776631 -466.2776631 -0.9195224 -466.2777206 0.0011469 0.0082539 -466.2776960 -466.2776960 -0.9268035 -466.2777008 0.0005250 0.0025431 -466.2776989 -466.2776989 -0.9321724 -466.2776996 0.0000598 0.0015970 -466.2776993 -466.2776993 -0.9321558 -466.2776994 0.0000162 0.0015605 -466.2776993 -466.2776993 -0.9321105 -466.2776994 0.0000260 0.0012802 -466.2776994 -466.2776994 -0.9319190 -466.2776994 0.0001022 0.0002477 -466.2776994 -466.2776994 -0.9310154 -466.2776994 0.0000104 0.0001024 -466.2776994 -466.2776994 -0.9310748 -466.277699 -466.277699 -106.174189 -0.931075 -466.277699 7.532669595525E-10 -2.659145640596E-01 7.398920311073E-11 6.140624725720E-01 5.377819039291E-01 -1.762096260812E-11 -6.140624725701E-01 5.377819039273E-01 -1.762809891244E-11 1.454581227678E-02 -4.063425302589E-01 -1.868106061373E-11 -1.454581303147E-02 -4.063425291540E-01 -1.868290044218E-11 3.940132018472E-13 -3.035815616189E-03 1.376180534265E-12 0.614062472572 0.339992785456 0.614062472572 -2.854354135076E-04 6.644529495313E-14 2.835169971246E-17 1.258905809696E-13 -1.032486687170E-04 -2.597381522045E-17 -8.825609749201E-18 9.676892397341E-15 -6.445148909909E-06 7.286412448942E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 5.943312448942E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 5.621012448942E+00 -0.93107 1 -2.469930161981E+01 -1.285601369900E+01 -8.785002777814E+00 -6.746558102625E+00 1.585718572443E+00 3.742143289073E+00 9.615065334518E+00 1.097064979928E+01 1.176798050890E+01 1.288285286482E+01 1.312363327329E+01 1.716118854543E+01 2.055807024064E+01 2.583257914223E+01 2.645773465180E+01 3.014214809836E+01 3.914397248964E+01 4.033062403975E+01 4.541938196489E+01 4.682512257879E+01 4.694603660468E+01 4.976174907980E+01 5.787486482269E+01 6.448148545502E+01 7.043701875851E+01 7.535300466429E+01 8.663067812699E+01 1.193384094272E+02 1.236206297270E+02 1.287269177669E+02 1.440849746441E+02 1.456831340879E+02 1.662618318037E+02 -106.174189 815.854478 175.155695 349.510339 -61.183226 0.000000 -1.830101 0.000000 0.771288 0.000000 0.000000 -112.847215 0.000000 0.000000 0.000000 0.000000 0.000000 -466.277699 -466.277699 -466.277699 -106.1741886 349.5103386 385.2495238 0.0000000 0.0000000 0.0000000 0.0000000 -112.8472146 -1078.3276969 -9.8626504 0.0000000 -466.2776994 7.532669595525E-10 -2.659145640596E-01 7.398920311073E-11 6.140624725720E-01 5.377819039291E-01 -1.762096260812E-11 -6.140624725701E-01 5.377819039273E-01 -1.762809891244E-11 1.454581227678E-02 -4.063425302589E-01 -1.868106061373E-11 -1.454581303147E-02 -4.063425291540E-01 -1.868290044218E-11 3.940132018472E-13 -3.035815616189E-03 1.376180534265E-12 -3.883577149102E-03 9.040413940733E-13 3.857475559478E-16 1.712842066556E-12 -1.404780736830E-03 -3.533945351263E-16 -1.200794811257E-16 1.316618625797E-13 -8.769140703843E-05 243.420337618 2.87115788749 -0.554930873609E-01 -4.417643916511E-13 1.590845140665E+00 -2.779975610321E-12