******************************************************************************* ** FRANK J. SEILER RES. LAB., U.S. AIR FORCE ACADEMY, COLO. SPGS., CO. 80840 ** ******************************************************************************* MNDO CALCULATION RESULTS ******************************************************************************* * MOPAC: VERSION 6.00 CALC'D. 09-OCT-12 * CEPOS InSilico RELEASE (REVISION 18) * VECTORS - FINAL EIGENVECTORS TO BE PRINTED * XYZ - CARTESIAN COORDINATE SYSTEM TO BE USED * T= - A TIME OF360000.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS ***********************************************************************150BY150 XYZ VECTORS Naphtalin ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 C 1.40524 * 1 3 C 1.41754 * 119.35415 * 2 1 4 C 1.40528 * 119.35490 * 0.00000 * 3 2 1 5 C 1.36103 * 119.65391 * 0.00000 * 4 3 2 6 C 1.36115 * 119.65196 * 0.00000 * 1 2 3 7 C 1.40523 * 119.35380 * -179.95790 * 3 2 1 8 C 1.36105 * 119.65612 * 0.00000 * 7 3 2 9 C 1.39356 * 120.98846 * 0.00000 * 8 7 3 10 C 1.36111 * 120.99448 * 0.00000 * 9 8 7 11 H 1.07994 * 120.17273 * 179.72903 * 1 2 3 12 H 1.08001 * 120.17136 * 179.98080 * 4 3 2 13 H 1.08000 * 119.50430 * 179.97692 * 5 4 3 14 H 1.07998 * 119.50154 * -179.98509 * 6 1 2 15 H 1.08001 * 120.17066 * 179.97702 * 7 3 2 16 H 1.07998 * 119.50576 * 179.97842 * 8 7 3 17 H 1.08000 * 119.50307 * 179.97627 * 9 8 7 18 H 1.07993 * 120.17363 * 179.96881 * 10 9 8 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4052 0.0000 0.0000 3 C 2.1001 1.2355 0.0000 4 C 1.3702 2.4364 0.0000 5 C 0.0098 2.3975 0.0000 6 C -0.6734 1.1829 0.0000 7 C 3.5054 1.2355 -0.0009 8 C 4.1788 0.0528 -0.0018 9 C 3.4956 -1.1619 -0.0018 10 C 2.1351 -1.2008 -0.0009 11 H -0.5428 -0.9336 -0.0044 12 H 1.8862 3.3852 0.0003 13 H -0.5488 3.3219 0.0004 14 H -1.7534 1.1801 0.0002 15 H 4.0482 2.1692 -0.0013 16 H 5.2588 0.0556 -0.0028 17 H 4.0541 -2.0862 -0.0028 18 H 1.6192 -2.1495 -0.0014 H: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) C: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 24 INTERATOMIC DISTANCES 0 C 1 C 2 C 3 C 4 C 5 C 6 ------------------------------------------------------------------------------ C 1 0.000000 C 2 1.405238 0.000000 C 3 2.436612 1.417540 0.000000 C 4 2.795290 2.436658 1.405280 0.000000 C 5 2.397545 2.774068 2.391609 1.361029 0.000000 C 6 1.361146 2.391650 2.774025 2.397450 1.393570 0.000000 C 7 3.716728 2.436603 1.405233 2.449656 3.683662 4.179090 C 8 4.179122 2.774053 2.391613 3.683708 4.783163 4.982064 C 9 3.683652 2.391574 2.773973 4.179084 4.982005 4.783163 C 10 2.449569 1.405180 2.436571 3.716732 4.179079 3.683671 H 11 1.079940 2.160197 3.419096 3.875144 3.376658 2.120544 H 12 3.875225 3.419199 2.160282 1.080013 2.120499 3.376644 H 13 3.366912 3.853965 3.371859 2.113442 1.080002 2.142621 H 14 2.113503 3.371857 3.853904 3.366813 2.142642 1.079984 H 15 4.592725 3.419149 2.160233 2.691204 4.044831 4.823477 H 16 5.259059 3.853928 3.371839 4.559485 5.747749 6.038329 H 17 4.559435 3.371805 3.853873 5.259046 6.038296 5.747773 H 18 2.691143 2.160150 3.419059 4.592687 4.823476 4.044879 0 C 7 C 8 C 9 C 10 H 11 H 12 ------------------------------------------------------------------------------ C 7 0.000000 C 8 1.361050 0.000000 C 9 2.397408 1.393560 0.000000 C 10 2.795230 2.397533 1.361112 0.000000 H 11 4.592675 4.823506 4.044855 2.691151 0.000000 H 12 2.691235 4.044888 4.823482 4.592732 4.955017 0.000000 H 13 4.559466 5.747773 6.038295 5.259038 4.255512 2.435783 H 14 5.259031 6.038332 5.747750 4.559436 2.435814 4.255493 H 15 1.080014 2.120503 3.376606 3.875166 5.541155 2.480443 H 16 2.113458 1.079980 2.142625 3.366890 5.885279 4.739251 H 17 3.366787 2.142617 1.080005 2.113499 4.739230 5.885281 H 18 3.875079 3.376626 2.120492 1.079929 2.480444 5.541167 1 0 H 13 H 14 H 15 H 16 H 17 H 18 ------------------------------------------------------------------------------ H 13 0.000000 H 14 2.457347 0.000000 H 15 4.739217 5.885257 0.000000 H 16 6.663035 7.101734 2.435793 0.000000 H 17 7.101722 6.663034 4.255468 2.457333 0.000000 H 18 5.885272 4.739242 4.954953 4.255470 2.435777 0.000000 CYCLE: 1 TIME: 0.02 TIME LEFT: 360000.0 GRAD.: 89.353 HEAT: 42.37208 CYCLE: 2 TIME: 0.02 TIME LEFT: 359999.9 GRAD.: 60.632 HEAT: 41.00283 CYCLE: 3 TIME: 0.02 TIME LEFT: 359999.9 GRAD.: 44.188 HEAT: 40.55041 CYCLE: 4 TIME: 0.02 TIME LEFT: 359999.9 GRAD.: 34.170 HEAT: 40.01561 CYCLE: 5 TIME: 0.02 TIME LEFT: 359999.9 GRAD.: 34.066 HEAT: 39.70063 CYCLE: 6 TIME: 0.02 TIME LEFT: 359999.9 GRAD.: 36.035 HEAT: 39.45872 CYCLE: 7 TIME: 0.00 TIME LEFT: 359999.9 GRAD.: 49.340 HEAT: 39.28189 CYCLE: 8 TIME: 0.02 TIME LEFT: 359999.9 GRAD.: 33.517 HEAT: 38.99726 CYCLE: 9 TIME: 0.02 TIME LEFT: 359999.8 GRAD.: 16.729 HEAT: 38.72587 CYCLE: 10 TIME: 0.02 TIME LEFT: 359999.8 GRAD.: 12.832 HEAT: 38.64867 CYCLE: 11 TIME: 0.02 TIME LEFT: 359999.8 GRAD.: 11.716 HEAT: 38.61751 CYCLE: 12 TIME: 0.00 TIME LEFT: 359999.8 GRAD.: 12.693 HEAT: 38.54237 CYCLE: 13 TIME: 0.02 TIME LEFT: 359999.8 GRAD.: 9.759 HEAT: 38.50379 CYCLE: 14 TIME: 0.00 TIME LEFT: 359999.8 GRAD.: 12.963 HEAT: 38.49354 CYCLE: 15 TIME: 0.02 TIME LEFT: 359999.8 GRAD.: 8.316 HEAT: 38.47103 TEST ON GRADIENT SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00 CYCLE: 16 TIME: 0.00 TIME LEFT: 359999.8 GRAD.: 6.259 HEAT: 38.44181 TEST ON GRADIENT SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00 CYCLE: 17 TIME: 0.02 TIME LEFT: 359999.8 GRAD.: 5.646 HEAT: 38.43087 HEAT OF FORMATION TEST SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00 CYCLE: 18 TIME: 0.03 TIME LEFT: 359999.7 GRAD.: 6.226 HEAT: 38.43008 HEAT OF FORMATION TEST SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00 CYCLE: 19 TIME: 0.00 TIME LEFT: 359999.7 GRAD.: 6.119 HEAT: 38.42965 TEST ON X SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00 THERE HAVE BEEN 3 ATTEMPTS TO REDUCE THE GRADIENT. DURING THESE ATTEMPTS THE ENERGY DROPPED BY LESS THAN 0.3 KCAL/MOLE FURTHER CALCULATION IS NOT JUSTIFIED AT THIS TIME. TO CONTINUE, START AGAIN WITH THE WORD "PRECISE" ------------------------------------------------------------------------------- XYZ VECTORS Naphtalin GRADIENT TEST NOT PASSED, BUT FURTHER WORK NOT JUSTIFIED SCF FIELD WAS ACHIEVED MNDO CALCULATION VERSION 6.00 09-OCT-12 FINAL HEAT OF FORMATION = 38.42937 KCAL TOTAL ENERGY = -1390.76783 EV ELECTRONIC ENERGY = -6772.66354 EV CORE-CORE REPULSION = 5381.89571 EV GRADIENT NORM = 6.68386 IONIZATION POTENTIAL = 8.56609 NO. OF FILLED LEVELS = 24 MOLECULAR WEIGHT = 128.173 SCF CALCULATIONS = 39 COMPUTATION TIME = 0.297 SECONDS FINAL POINT AND DERIVATIVES PARAMETER ATOM TYPE VALUE GRADIENT 1 2 C CARTESIAN X -0.320747 -3.110006 KCAL/ANGSTROM 2 3 C CARTESIAN X 0.375218 0.006770 KCAL/ANGSTROM 3 3 C CARTESIAN Y 0.635624 0.498778 KCAL/ANGSTROM 4 4 C CARTESIAN X -0.392769 0.084037 KCAL/ANGSTROM 5 4 C CARTESIAN Y 1.853090 0.513405 KCAL/ANGSTROM 6 4 C CARTESIAN Z 0.001832 0.141865 KCAL/ANGSTROM 7 5 C CARTESIAN X -1.776690 -2.588827 KCAL/ANGSTROM 8 5 C CARTESIAN Y 1.819157 -1.792764 KCAL/ANGSTROM 9 5 C CARTESIAN Z 0.001898 0.046327 KCAL/ANGSTROM 10 6 C CARTESIAN X -2.464424 0.082863 KCAL/ANGSTROM 11 6 C CARTESIAN Y 0.569144 1.688141 KCAL/ANGSTROM 12 6 C CARTESIAN Z 0.001702 0.150365 KCAL/ANGSTROM 13 7 C CARTESIAN X 1.813767 -0.801516 KCAL/ANGSTROM 14 7 C CARTESIAN Y 0.613303 0.805829 KCAL/ANGSTROM 15 7 C CARTESIAN Z 0.000875 0.448932 KCAL/ANGSTROM 16 8 C CARTESIAN X 2.509121 -1.196102 KCAL/ANGSTROM 17 8 C CARTESIAN Y -0.582118 -1.694136 KCAL/ANGSTROM 18 8 C CARTESIAN Z -0.000366 -0.176524 KCAL/ANGSTROM 19 9 C CARTESIAN X 1.811753 -2.334690 KCAL/ANGSTROM 20 9 C CARTESIAN Y -1.829758 0.312638 KCAL/ANGSTROM 21 9 C CARTESIAN Z -0.000468 -0.030103 KCAL/ANGSTROM 22 10 C CARTESIAN X 0.432275 0.854604 KCAL/ANGSTROM 23 10 C CARTESIAN Y -1.847097 -1.785793 KCAL/ANGSTROM 24 10 C CARTESIAN Z 0.000217 0.117195 KCAL/ANGSTROM 25 11 H CARTESIAN X -2.289413 0.106116 KCAL/ANGSTROM 26 11 H CARTESIAN Y -1.567590 0.560072 KCAL/ANGSTROM 27 11 H CARTESIAN Z 0.000801 0.015241 KCAL/ANGSTROM 28 12 H CARTESIAN X 0.129230 0.435261 KCAL/ANGSTROM 29 12 H CARTESIAN Y 2.812261 0.813341 KCAL/ANGSTROM 30 12 H CARTESIAN Z 0.001299 -0.052071 KCAL/ANGSTROM 31 13 H CARTESIAN X -2.355753 -0.352051 KCAL/ANGSTROM 32 13 H CARTESIAN Y 2.744133 0.584640 KCAL/ANGSTROM 33 13 H CARTESIAN Z 0.001271 -0.062456 KCAL/ANGSTROM 34 14 H CARTESIAN X -3.554561 0.409765 KCAL/ANGSTROM 35 14 H CARTESIAN Y 0.563161 -0.082713 KCAL/ANGSTROM 36 14 H CARTESIAN Z 0.000896 -0.068091 KCAL/ANGSTROM 37 15 H CARTESIAN X 2.356877 -0.907477 KCAL/ANGSTROM 38 15 H CARTESIAN Y 1.558344 -0.925413 KCAL/ANGSTROM 39 15 H CARTESIAN Z -0.001334 -0.172119 KCAL/ANGSTROM 40 16 H CARTESIAN X 3.600293 0.331034 KCAL/ANGSTROM 41 16 H CARTESIAN Y -0.586768 0.174940 KCAL/ANGSTROM 42 16 H CARTESIAN Z -0.000450 -0.000908 KCAL/ANGSTROM 43 17 H CARTESIAN X 2.383656 0.636717 KCAL/ANGSTROM 44 17 H CARTESIAN Y -2.760237 -1.506322 KCAL/ANGSTROM 45 17 H CARTESIAN Z -0.001499 -0.002209 KCAL/ANGSTROM 46 18 H CARTESIAN X -0.102507 -0.030829 KCAL/ANGSTROM 47 18 H CARTESIAN Y -2.798120 0.047161 KCAL/ANGSTROM 48 18 H CARTESIAN Z -0.000510 -0.042667 KCAL/ANGSTROM ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 C 1.43194 * 1 3 C 1.43369 * 119.04106 * 2 1 4 C 1.43945 * 118.71489 * 0.03994 * 3 2 1 5 C 1.38434 * 120.83947 * -0.03694 * 4 3 2 6 C 1.38399 * 120.94830 * -0.03619 * 1 2 3 7 C 1.43872 * 118.15212 * -179.99653 * 3 2 1 8 C 1.38295 * 121.07469 * 0.05653 * 7 3 2 9 C 1.42931 * 120.61125 * -0.05305 * 8 7 3 10 C 1.37959 * 119.92311 * 0.00000 * 9 8 7 11 H 1.09094 * 119.47113 * 179.99088 * 1 2 3 12 H 1.09201 * 119.20011 * -179.96754 * 4 3 2 13 H 1.09128 * 120.64327 * -179.92098 * 5 4 3 14 H 1.09015 * 120.63383 * 179.95098 * 6 1 2 15 H 1.08999 * 118.99674 * 179.86731 * 7 3 2 16 H 1.09118 * 120.42992 * 179.99769 * 8 7 3 17 H 1.09218 * 119.22075 * 179.99762 * 9 8 7 18 H 1.09107 * 120.07016 * 179.96056 * 10 9 8 INTERATOMIC DISTANCES 0 C 1 C 2 C 3 C 4 C 5 C 6 ------------------------------------------------------------------------------ C 1 0.000000 C 2 1.431939 0.000000 C 3 2.469631 1.433691 0.000000 C 4 2.820413 2.471951 1.439454 0.000000 C 5 2.437087 2.838765 2.455903 1.384337 0.000000 C 6 1.383993 2.450350 2.840421 2.437268 1.426714 0.000000 C 7 3.772961 2.464102 1.438722 2.530982 3.787541 4.278420 C 8 4.261957 2.830094 2.456916 3.788298 4.912667 5.105053 C 9 3.764843 2.452830 2.853374 4.292236 5.117764 4.903104 C 10 2.507030 1.441591 2.483377 3.791053 4.280297 3.772147 H 11 1.090942 2.185801 3.457515 3.911306 3.425338 2.143890 H 12 3.912418 3.459463 2.190493 1.092013 2.149136 3.429084 H 13 3.415606 3.929875 3.450219 2.155752 1.091281 2.177702 H 14 2.154402 3.442709 3.930447 3.414798 2.176775 1.090153 H 15 4.650179 3.450410 2.185952 2.765399 4.141788 4.921734 H 16 5.353069 3.921163 3.448964 4.679471 5.890706 6.173891 H 17 4.658253 3.450187 3.945339 5.384359 6.187029 5.881213 H 18 2.734380 2.191203 3.466817 4.660258 4.911429 4.113043 0 C 7 C 8 C 9 C 10 H 11 H 12 ------------------------------------------------------------------------------ C 7 0.000000 C 8 1.382950 0.000000 C 9 2.443062 1.429311 0.000000 C 10 2.821718 2.431761 1.379587 0.000000 H 11 4.646761 4.898682 4.109538 2.736003 0.000000 H 12 2.770033 4.145563 4.937533 4.669203 5.003293 0.000000 H 13 4.682450 5.893297 6.187777 5.371452 4.312233 2.485917 H 14 5.368562 6.170892 5.875661 4.658777 2.478044 4.316105 H 15 1.089988 2.145869 3.431675 3.911665 5.599953 2.556311 H 16 2.152172 1.091182 2.178049 3.409511 5.970817 4.858156 H 17 3.421337 2.181730 1.092183 2.154464 4.822861 6.011254 H 18 3.912789 3.425094 2.145255 1.091071 2.509335 5.615165 1 0 H 13 H 14 H 15 H 16 H 17 H 18 ------------------------------------------------------------------------------ H 13 0.000000 H 14 2.488730 0.000000 H 15 4.859525 5.994621 0.000000 H 16 6.824176 7.246673 2.479433 0.000000 H 17 7.263614 6.804954 4.318663 2.490818 0.000000 H 18 5.982782 4.818183 5.002733 4.312865 2.486452 0.000000 <> Molecular Surface Area Solvent Accessible Surface : Solvent radius of 1.400 Angstroms Area at center of the solvent sphere : 311.812 square Angstroms Atom Maximum Area Accessible Area solvent van der Waals solvent van der Waals center surface center surface 1 120.763 36.317 12.731 3.829 2 120.763 36.317 5.616 1.689 3 120.763 36.317 5.643 1.697 4 120.763 36.317 12.973 3.901 5 120.763 36.317 13.753 4.136 6 120.763 36.317 13.646 4.104 7 120.763 36.317 12.866 3.869 8 120.763 36.317 13.565 4.079 9 120.763 36.317 13.744 4.133 10 120.763 36.317 12.812 3.853 11 84.949 18.096 21.409 4.560 12 84.949 18.096 22.458 4.784 13 84.949 18.096 26.947 5.740 14 84.949 18.096 26.703 5.688 15 84.949 18.096 21.652 4.612 16 84.949 18.096 26.626 5.672 17 84.949 18.096 26.862 5.722 18 84.949 18.096 21.805 4.645 EIGENVECTORS ROOT NO. 1 2 3 4 5 6 -43.87427 -39.05622 -34.80358 -32.21777 -30.92041 -24.42298 S C 1 -0.29084 -0.25613 0.36395 -0.03982 0.34635 0.28419 PX C 1 -0.05993 0.03243 0.03792 -0.15347 -0.06730 0.04518 PY C 1 -0.05416 -0.09428 -0.00160 0.08229 0.05841 -0.04757 PZ C 1 -0.00003 -0.00005 0.00002 0.00005 0.00005 0.00000 S C 2 -0.41367 0.00016 0.28775 -0.38056 -0.00929 0.00149 PX C 2 -0.01951 0.12651 -0.08317 -0.02774 -0.13007 -0.21171 PY C 2 -0.03797 -0.07055 -0.14531 -0.06111 0.07007 0.11481 PZ C 2 0.00003 -0.00005 -0.00006 0.00001 0.00005 0.00008 S C 3 -0.40993 -0.00004 -0.29609 -0.37834 -0.01268 -0.00482 PX C 3 0.02219 0.12584 -0.07961 0.02954 0.13192 -0.21179 PY C 3 0.03967 -0.07019 -0.14068 0.06214 -0.07327 0.11737 PZ C 3 -0.00002 -0.00006 -0.00004 -0.00003 -0.00007 0.00010 S C 4 -0.28579 -0.25624 -0.36349 -0.01655 -0.35297 0.28529 PX C 4 0.01487 0.09645 -0.02048 -0.15446 0.07508 0.06230 PY C 4 0.07857 0.02304 0.03232 0.08555 -0.02011 -0.01003 PZ C 4 0.00006 0.00002 0.00006 0.00006 0.00002 -0.00005 S C 5 -0.24556 -0.37446 -0.16189 0.35334 -0.23113 -0.21378 PX C 5 -0.04536 -0.02653 -0.10325 -0.06314 -0.13567 0.21871 PY C 5 0.05854 0.07537 -0.04540 -0.04994 -0.08230 0.05105 PZ C 5 0.00003 0.00004 0.00001 -0.00002 0.00000 0.00002 S C 6 -0.24706 -0.37472 0.16056 0.33971 0.25122 -0.21714 PX C 6 -0.07403 -0.07783 0.01640 0.00766 0.00251 0.07495 PY C 6 0.00808 -0.01781 -0.11195 0.08912 -0.15227 -0.21036 PZ C 6 0.00004 0.00004 -0.00006 -0.00001 -0.00009 -0.00004 S C 7 -0.28595 0.25760 -0.36538 -0.03565 0.34904 -0.28335 PX C 7 0.05923 0.03112 0.03795 0.15095 0.06708 0.04866 PY C 7 0.05332 -0.09441 -0.00076 -0.08346 -0.05914 -0.05154 PZ C 7 0.00006 -0.00011 0.00009 -0.00008 -0.00015 0.00007 S C 8 -0.24480 0.37588 -0.16236 0.33785 0.25173 0.22322 PX C 8 0.07317 -0.07798 0.01548 -0.00831 -0.00077 0.07413 PY C 8 -0.00830 -0.01687 -0.11299 -0.08696 0.15420 -0.20917 PZ C 8 -0.00005 0.00006 -0.00007 0.00000 0.00009 -0.00010 S C 9 -0.24513 0.37654 0.16247 0.35001 -0.23391 0.21155 PX C 9 0.04580 -0.02719 -0.10394 0.06240 0.13609 0.22083 PY C 9 -0.05835 0.07566 -0.04456 0.04903 0.08062 0.05105 PZ C 9 -0.00004 0.00004 0.00002 -0.00002 -0.00002 -0.00010 S C 10 -0.28773 0.25874 0.36240 -0.01706 -0.34960 -0.28599 PX C 10 -0.01520 0.09831 -0.01956 0.15400 -0.07779 0.06060 PY C 10 -0.07838 0.02194 0.03078 -0.08694 0.02244 -0.01054 PZ C 10 -0.00001 -0.00004 -0.00001 -0.00010 0.00006 -0.00002 1 S H 11 -0.07620 -0.06730 0.13439 -0.01437 0.13003 0.13752 S H 12 -0.07443 -0.06729 -0.13341 -0.00627 -0.13255 0.13911 S H 13 -0.06021 -0.10733 -0.05548 0.13633 -0.09206 -0.13712 S H 14 -0.06072 -0.10758 0.05525 0.13139 0.10054 -0.13931 S H 15 -0.07481 0.06795 -0.13456 -0.01309 0.13135 -0.13811 S H 16 -0.06012 0.10788 -0.05580 0.13061 0.10073 0.14266 S H 17 -0.06000 0.10769 0.05556 0.13475 -0.09289 0.13570 S H 18 -0.07545 0.06782 0.13385 -0.00701 -0.13097 -0.13908 1 ROOT NO. 7 8 9 10 11 12 -23.52124 -22.39202 -18.74627 -17.28315 -16.62056 -15.79462 S C 1 0.00243 -0.24818 0.19157 0.05407 -0.03548 -0.09716 PX C 1 0.23165 0.11522 0.11643 -0.21508 0.11255 0.21907 PY C 1 -0.13436 0.12275 -0.12740 -0.17482 -0.23849 0.20161 PZ C 1 -0.00007 0.00002 -0.00005 -0.00007 -0.00017 0.00003 S C 2 0.28238 0.22882 -0.00114 0.00085 0.08261 0.22982 PX C 2 -0.08101 0.14644 -0.18366 0.20102 -0.08266 -0.04724 PY C 2 -0.15144 0.26215 0.10153 -0.11261 -0.14810 -0.08087 PZ C 2 -0.00005 0.00005 0.00004 -0.00006 -0.00008 -0.00008 S C 3 -0.29036 0.21810 -0.00101 0.00019 0.08680 -0.23096 PX C 3 -0.07638 -0.14833 0.18273 0.20219 0.08256 -0.03908 PY C 3 -0.14275 -0.26671 -0.10078 -0.11249 0.14936 -0.06855 PZ C 3 -0.00007 0.00001 -0.00012 -0.00004 -0.00003 -0.00019 S C 4 -0.00348 -0.25055 -0.18941 0.05203 -0.03477 0.09786 PX C 4 -0.23637 -0.04866 -0.17319 0.03106 0.26082 0.06270 PY C 4 0.12709 -0.15771 0.02990 0.27439 0.02985 0.28660 PZ C 4 0.00009 0.00002 0.00006 0.00002 -0.00015 -0.00004 S C 5 0.27230 0.08871 0.23194 0.00240 0.01648 -0.11931 PX C 5 0.06740 -0.15417 -0.04467 -0.02265 -0.30379 0.03645 PY C 5 0.13527 -0.09445 0.16394 0.26581 0.12423 -0.06582 PZ C 5 0.00000 -0.00001 -0.00002 -0.00004 -0.00011 0.00000 S C 6 -0.26919 0.08153 -0.23296 -0.00014 0.01632 0.11972 PX C 6 0.07612 0.00028 0.16524 -0.23478 -0.26878 -0.07473 PY C 6 0.13135 0.18383 0.04603 -0.12279 0.19065 0.00580 PZ C 6 0.00009 0.00005 0.00007 -0.00012 -0.00004 -0.00005 S C 7 0.00223 -0.25039 0.19079 -0.05134 -0.03625 0.09658 PX C 7 0.22968 -0.11066 -0.11508 -0.21879 -0.10909 0.21230 PY C 7 -0.13416 -0.12418 0.13580 -0.16864 0.23779 0.19993 PZ C 7 -0.00014 0.00017 -0.00006 0.00024 0.00001 -0.00040 S C 8 0.26435 0.08812 -0.23243 -0.00208 0.01783 -0.11837 PX C 8 0.07629 0.00007 -0.16018 -0.23709 0.26717 -0.07517 PY C 8 0.13283 -0.18204 -0.04815 -0.12170 -0.19243 -0.00056 PZ C 8 0.00007 -0.00006 -0.00004 0.00010 -0.00028 -0.00013 S C 9 -0.27215 0.08414 0.23494 0.00006 0.01604 0.11835 PX C 9 0.06427 0.15645 0.04942 -0.01842 0.30329 0.03904 PY C 9 0.13150 0.09640 -0.16769 0.26364 -0.12672 -0.05885 PZ C 9 0.00005 -0.00003 -0.00015 0.00018 -0.00029 -0.00012 S C 10 0.01067 -0.24818 -0.19241 -0.05449 -0.03384 -0.09595 PX C 10 -0.23532 0.04582 0.17135 0.03586 -0.26266 0.06185 PY C 10 0.12619 0.16039 -0.03353 0.27465 -0.03083 0.28820 PZ C 10 0.00015 0.00008 -0.00009 0.00018 0.00003 0.00012 1 S H 11 0.00349 -0.21653 0.14122 0.21282 0.09486 -0.29303 S H 12 -0.00291 -0.21633 -0.14214 0.21044 0.09374 0.29156 S H 13 0.17011 0.04353 0.23698 0.17154 0.20900 -0.14001 S H 14 -0.16765 0.03839 -0.23957 0.16873 0.20989 0.14007 S H 15 -0.00054 -0.21716 0.14560 -0.20977 0.09352 0.28899 S H 16 0.16461 0.04275 -0.23542 -0.17086 0.21109 -0.13933 S H 17 -0.16956 0.04030 0.24249 -0.16762 0.20886 0.13586 S H 18 0.00863 -0.21591 -0.14258 -0.21220 0.09822 -0.29099 1 ROOT NO. 13 14 15 16 17 18 -15.02484 -14.43144 -14.40110 -13.97877 -13.26753 -13.08557 S C 1 0.01283 -0.01299 0.02901 0.07259 0.00009 0.01399 PX C 1 0.16500 -0.19075 0.23067 -0.05086 -0.00027 -0.08330 PY C 1 -0.04345 -0.27822 -0.19088 0.25338 -0.00120 -0.19388 PZ C 1 0.00008 -0.00014 -0.00024 0.00002 0.30499 -0.00204 S C 2 -0.05823 0.00323 -0.00273 -0.03564 0.00016 0.00071 PX C 2 -0.17124 0.20130 -0.26584 0.02976 0.00072 0.13897 PY C 2 -0.31475 -0.10292 0.14980 0.05411 -0.00070 -0.07478 PZ C 2 0.00005 -0.00014 -0.00003 -0.00015 0.43281 -0.00285 S C 3 -0.04708 0.00211 0.00293 0.03805 -0.00011 0.00054 PX C 3 0.17220 -0.18916 -0.27718 0.03320 0.00095 0.12826 PY C 3 0.31974 0.09599 0.15723 0.04600 -0.00034 -0.07389 PZ C 3 0.00017 -0.00008 0.00001 -0.00026 0.43016 -0.00274 S C 4 0.00872 0.01041 0.02358 -0.07417 0.00015 0.01279 PX C 4 0.12089 -0.15686 0.28551 0.22855 0.00095 0.12649 PY C 4 -0.13784 -0.30265 -0.11325 0.09496 0.00086 0.16703 PZ C 4 0.00005 -0.00002 -0.00027 -0.00031 0.30065 -0.00192 S C 5 0.02557 0.03822 -0.02899 0.02054 0.00015 0.02212 PX C 5 -0.08827 0.13465 -0.28837 -0.25561 -0.00084 -0.12109 PY C 5 -0.33303 -0.06796 0.04799 0.16930 -0.00161 -0.31681 PZ C 5 0.00014 0.00002 -0.00020 -0.00028 0.25666 -0.00157 S C 6 0.01995 -0.03810 -0.03544 -0.02020 0.00018 0.02089 PX C 6 0.23533 -0.13400 -0.18805 0.27599 0.00107 0.21035 PY C 6 0.25306 0.04865 0.21565 -0.14156 0.00139 0.26742 PZ C 6 0.00027 0.00000 -0.00010 -0.00013 0.25807 -0.00146 S C 7 0.00953 -0.01302 -0.02639 -0.07282 0.00015 -0.01452 PX C 7 -0.17003 0.18394 0.24126 -0.04924 -0.00031 -0.07574 PY C 7 0.04371 0.29500 -0.18179 0.24759 -0.00100 -0.18877 PZ C 7 0.00016 -0.00043 -0.00013 -0.00018 0.30002 -0.00159 S C 8 0.02388 -0.03989 0.03064 0.02073 -0.00027 -0.02244 PX C 8 -0.23119 0.14726 -0.18038 0.27897 0.00182 0.21101 PY C 8 -0.25082 -0.06816 0.22023 -0.13814 0.00164 0.26627 PZ C 8 0.00000 -0.00030 0.00024 -0.00032 0.25529 -0.00141 S C 9 0.02212 0.03594 0.03244 -0.02312 -0.00005 -0.02136 PX C 9 0.08260 -0.12158 -0.29224 -0.25421 -0.00092 -0.12000 PY C 9 0.33615 0.07439 0.04571 0.16354 -0.00227 -0.31673 PZ C 9 0.00016 0.00005 0.00022 0.00020 0.25644 -0.00168 S C 10 0.01174 0.01291 -0.02653 0.07359 -0.00003 -0.01299 PX C 10 -0.11212 0.14769 0.29240 0.22881 0.00124 0.12523 PY C 10 0.13375 0.30683 -0.09657 0.08165 0.00113 0.17019 PZ C 10 0.00016 0.00011 -0.00019 -0.00009 0.30129 -0.00185 1 S H 11 -0.02763 0.27345 0.06615 -0.12324 0.00112 0.21344 S H 12 -0.04645 -0.28001 0.04890 0.11886 0.00117 0.21087 S H 13 -0.17576 -0.08234 0.14646 0.26738 -0.00087 -0.18097 S H 14 -0.18093 0.08649 0.13567 -0.26363 -0.00103 -0.18943 S H 15 -0.03266 0.28406 -0.05123 0.11773 -0.00133 -0.20661 S H 16 -0.17259 0.09711 -0.13455 0.26788 0.00150 0.18607 S H 17 -0.18436 -0.08218 -0.14242 -0.26328 0.00113 0.18412 S H 18 -0.04276 -0.27680 -0.06990 -0.11156 -0.00171 -0.21279 1 ROOT NO. 19 20 21 22 23 24 -12.35737 -12.09086 -11.45900 -10.25723 -9.11681 -8.56609 S C 1 0.01512 0.02370 -0.00002 0.00006 0.00000 -0.00010 PX C 1 0.27871 0.15927 -0.00029 -0.00017 0.00002 0.00004 PY C 1 -0.12199 0.17778 -0.00015 0.00021 0.00003 -0.00024 PZ C 1 -0.00026 -0.00075 -0.27534 -0.39569 0.00473 0.41545 S C 2 -0.00189 0.00167 0.00000 0.00000 -0.00006 0.00005 PX C 2 -0.26926 -0.17527 0.00033 0.00012 -0.00011 0.00000 PY C 2 0.14915 -0.32125 0.00048 0.00022 0.00007 0.00006 PZ C 2 -0.00014 -0.00051 -0.00137 -0.31064 -0.47018 -0.00921 S C 3 0.00031 0.00655 -0.00008 -0.00014 0.00014 -0.00005 PX C 3 0.26766 0.18083 -0.00031 -0.00014 -0.00015 -0.00011 PY C 3 -0.14773 0.31900 -0.00052 -0.00016 0.00021 -0.00001 PZ C 3 -0.00019 -0.00016 -0.00033 0.31447 -0.46938 -0.01772 S C 4 -0.01305 0.02335 -0.00011 0.00009 -0.00001 -0.00011 PX C 4 -0.24593 -0.06340 -0.00012 0.00025 0.00001 -0.00022 PY C 4 0.17154 -0.23177 0.00037 -0.00004 -0.00002 0.00006 PZ C 4 0.00019 -0.00063 -0.27532 0.39619 0.02907 -0.41743 S C 5 0.00182 -0.00407 -0.00002 0.00002 0.00004 -0.00003 PX C 5 0.22530 0.10911 0.00002 -0.00016 -0.00006 0.00011 PY C 5 -0.10531 0.19782 -0.00047 0.00003 0.00015 -0.00004 PZ C 5 0.00015 -0.00094 -0.41513 0.20913 0.38315 -0.26567 S C 6 -0.00251 -0.00402 -0.00011 -0.00007 0.00010 0.00009 PX C 6 -0.20902 -0.10705 0.00027 0.00012 -0.00012 -0.00009 PY C 6 0.14083 -0.19915 0.00050 0.00009 -0.00022 -0.00012 PZ C 6 -0.00008 -0.00111 -0.41505 -0.20759 0.36849 0.28582 S C 7 0.01355 0.02380 0.00021 0.00030 0.00000 0.00033 PX C 7 -0.27681 -0.16696 0.00050 0.00049 0.00008 0.00038 PY C 7 0.11609 -0.17691 0.00046 0.00029 -0.00004 0.00021 PZ C 7 0.00015 0.00062 0.27758 0.39833 0.00878 0.41554 S C 8 -0.00097 -0.00463 -0.00015 -0.00011 -0.00010 -0.00014 PX C 8 0.20755 0.11277 0.00002 0.00008 0.00014 0.00017 PY C 8 -0.13369 0.19866 -0.00069 -0.00028 -0.00019 -0.00029 PZ C 8 -0.00018 0.00059 0.41670 0.21233 0.36291 0.28955 S C 9 0.00142 -0.00579 0.00009 0.00003 0.00005 0.00004 PX C 9 -0.22949 -0.10837 0.00054 -0.00005 0.00029 -0.00015 PY C 9 0.10146 -0.20032 0.00018 0.00027 -0.00020 0.00026 PZ C 9 0.00013 0.00026 0.41822 -0.21067 0.37726 -0.26851 S C 10 -0.01528 0.02427 -0.00001 -0.00004 0.00001 -0.00006 PX C 10 0.24901 0.06377 -0.00009 -0.00017 -0.00005 -0.00012 PY C 10 -0.17586 0.23120 -0.00050 0.00027 0.00001 0.00026 PZ C 10 -0.00034 0.00015 0.27961 -0.39512 0.03241 -0.41457 1 S H 11 -0.01723 -0.24189 0.00038 0.00002 -0.00007 0.00004 S H 12 0.02159 -0.24230 0.00035 0.00002 -0.00006 0.00004 S H 13 -0.22123 0.11800 -0.00029 0.00005 0.00004 -0.00002 S H 14 0.22003 0.11622 -0.00014 -0.00008 -0.00003 0.00001 S H 15 -0.02599 -0.24482 0.00046 0.00012 -0.00001 -0.00004 S H 16 0.22123 0.11968 -0.00020 -0.00006 0.00001 0.00002 S H 17 -0.21937 0.12072 -0.00021 -0.00005 0.00001 -0.00004 S H 18 0.01755 -0.24106 0.00039 0.00006 -0.00001 0.00004 1 ROOT NO. 25 26 27 28 29 30 -0.33833 -0.01904 0.99308 1.88615 2.94300 3.60365 S C 1 -0.00006 -0.00003 0.00006 0.00001 0.00003 0.00983 PX C 1 0.00006 0.00007 -0.00007 0.00003 0.00003 -0.16069 PY C 1 -0.00018 -0.00008 0.00015 0.00001 -0.00013 -0.20921 PZ C 1 0.41650 0.00995 -0.39628 -0.27762 0.30707 -0.00020 S C 2 -0.00001 -0.00003 0.00004 -0.00005 -0.00023 -0.01659 PX C 2 -0.00001 -0.00007 0.00004 -0.00006 -0.00019 -0.15369 PY C 2 -0.00008 0.00014 -0.00017 -0.00007 -0.00008 -0.28833 PZ C 2 0.01080 -0.47987 0.30559 0.00294 -0.41380 0.00029 S C 3 0.00002 -0.00014 0.00000 0.00000 0.00003 0.00856 PX C 3 0.00016 0.00010 0.00014 0.00010 -0.00007 -0.16211 PY C 3 -0.00006 -0.00025 -0.00002 -0.00016 -0.00035 -0.29117 PZ C 3 -0.02010 0.48176 0.30404 0.00005 0.41291 -0.00052 S C 4 0.00015 0.00006 -0.00011 0.00017 -0.00013 -0.00608 PX C 4 0.00020 0.00001 -0.00015 0.00011 -0.00012 -0.08325 PY C 4 -0.00006 -0.00007 -0.00002 -0.00008 -0.00020 -0.25709 PZ C 4 0.41857 0.01513 -0.39796 0.27445 -0.30433 0.00022 S C 5 -0.00005 -0.00010 0.00006 -0.00016 0.00012 -0.01219 PX C 5 0.00002 0.00009 -0.00001 0.00011 -0.00012 -0.07771 PY C 5 -0.00009 -0.00007 0.00008 -0.00013 0.00004 -0.19762 PZ C 5 -0.26515 -0.37708 0.21252 -0.41390 0.26777 -0.00003 S C 6 -0.00006 0.00014 0.00005 0.00019 -0.00017 0.00902 PX C 6 0.00013 -0.00011 -0.00011 -0.00017 0.00014 -0.11699 PY C 6 0.00011 -0.00016 -0.00009 -0.00016 0.00002 -0.17341 PZ C 6 -0.28609 0.36174 0.20744 0.41546 -0.26872 -0.00009 S C 7 -0.00035 0.00001 -0.00037 -0.00029 -0.00042 -0.00528 PX C 7 -0.00036 -0.00011 -0.00045 -0.00031 -0.00062 -0.17291 PY C 7 -0.00026 0.00003 -0.00031 -0.00033 -0.00058 -0.20496 PZ C 7 -0.41433 -0.00838 -0.39991 -0.27850 -0.30378 0.00077 S C 8 -0.00004 0.00010 -0.00001 -0.00008 -0.00002 -0.00923 PX C 8 0.00007 -0.00013 0.00001 0.00003 -0.00020 -0.12408 PY C 8 -0.00005 0.00022 -0.00001 -0.00028 -0.00027 -0.17351 PZ C 8 0.29078 -0.35393 0.21443 0.41663 0.26680 -0.00049 S C 9 0.00002 0.00001 0.00001 -0.00009 -0.00016 0.00873 PX C 9 0.00013 0.00024 0.00006 -0.00032 -0.00032 -0.07864 PY C 9 -0.00020 -0.00024 -0.00018 0.00019 0.00000 -0.19769 PZ C 9 0.26528 0.37213 0.21359 -0.41769 -0.26755 0.00024 S C 10 -0.00009 0.00000 -0.00010 0.00005 0.00014 0.00859 PX C 10 -0.00013 0.00000 -0.00013 0.00006 -0.00006 -0.08675 PY C 10 0.00026 0.00001 0.00026 -0.00026 -0.00034 -0.25190 PZ C 10 -0.41480 -0.02079 -0.39879 0.27941 0.30398 -0.00043 1 S H 11 0.00004 -0.00002 -0.00008 -0.00007 -0.00006 -0.25167 S H 12 -0.00008 0.00001 0.00009 -0.00007 0.00028 0.25244 S H 13 0.00007 0.00010 -0.00007 0.00020 -0.00011 0.13035 S H 14 0.00008 -0.00009 -0.00008 -0.00018 0.00018 -0.11951 S H 15 0.00029 0.00001 0.00039 0.00042 0.00084 0.25080 S H 16 0.00008 -0.00006 0.00009 0.00018 0.00031 0.12475 S H 17 0.00001 -0.00003 0.00001 0.00007 0.00010 -0.12759 S H 18 0.00005 -0.00001 0.00007 -0.00011 -0.00031 -0.25105 1 ROOT NO. 31 32 33 34 35 36 3.91561 4.18229 4.22001 4.69242 4.75532 4.77818 S C 1 -0.01882 -0.04389 -0.07956 -0.17146 -0.04419 -0.15819 PX C 1 -0.22313 0.17077 0.12151 0.03916 0.12005 -0.04708 PY C 1 0.07014 0.03499 0.22433 0.30265 0.30905 0.03379 PZ C 1 0.00007 -0.00013 -0.00007 0.00004 0.00012 0.00012 S C 2 -0.01058 -0.11723 -0.00349 -0.02815 -0.00827 0.25476 PX C 2 -0.24718 0.04173 0.08526 -0.11719 0.02167 0.03264 PY C 2 0.13627 0.08252 -0.03914 0.06108 0.01020 0.06970 PZ C 2 0.00012 0.00018 0.00016 0.00004 0.00002 -0.00018 S C 3 0.00118 -0.12280 -0.01062 0.01533 -0.13070 -0.22342 PX C 3 -0.24756 -0.03335 -0.07748 -0.10419 0.00747 0.02607 PY C 3 0.12798 -0.08252 0.04008 0.05219 0.00527 0.07617 PZ C 3 -0.00001 -0.00026 -0.00022 0.00015 -0.00019 0.00018 S C 4 -0.02118 -0.04901 0.07675 -0.19223 0.02876 0.14202 PX C 4 -0.18044 0.05200 0.13817 -0.23940 -0.15499 0.09833 PY C 4 0.15006 -0.18699 0.20323 -0.19581 -0.25877 0.07258 PZ C 4 0.00023 0.00002 0.00004 0.00018 0.00010 -0.00029 S C 5 0.05474 -0.10953 -0.03797 -0.04537 -0.04324 -0.13625 PX C 5 -0.20671 0.17570 0.06933 -0.01926 -0.13372 0.12292 PY C 5 0.16573 -0.21534 0.25851 0.00016 0.06548 -0.23183 PZ C 5 -0.00020 0.00010 -0.00012 -0.00006 -0.00005 0.00029 S C 6 0.05301 -0.11103 0.02402 -0.06319 0.01548 0.13582 PX C 6 -0.24867 0.24972 0.21839 0.01472 -0.22116 -0.19131 PY C 6 0.08534 -0.05192 0.19023 0.02822 0.06607 -0.04548 PZ C 6 -0.00004 0.00016 0.00025 0.00011 -0.00003 -0.00030 S C 7 0.01689 -0.03882 -0.07967 0.16295 0.01098 0.17601 PX C 7 -0.23325 -0.16311 -0.12251 0.02622 -0.14368 0.01452 PY C 7 0.06339 -0.02937 -0.22254 0.23941 -0.29927 0.18935 PZ C 7 0.00026 0.00043 0.00063 -0.00055 0.00037 -0.00049 S C 8 -0.05715 -0.10783 0.02636 0.06356 -0.05900 -0.13069 PX C 8 -0.25841 -0.23649 -0.22003 0.05483 0.11353 -0.27387 PY C 8 0.08313 0.05244 -0.19125 0.00740 -0.07769 -0.00331 PZ C 8 0.00002 -0.00012 -0.00031 0.00023 -0.00024 0.00024 S C 9 -0.06344 -0.10735 -0.03798 0.03949 0.02180 0.14643 PX C 9 -0.21011 -0.16151 -0.06768 0.00145 0.18097 0.05926 PY C 9 0.17079 0.20979 -0.26545 -0.01745 -0.16209 -0.18041 PZ C 9 0.00033 0.00036 0.00009 -0.00005 -0.00021 -0.00025 S C 10 0.02616 -0.04964 0.07227 0.19819 -0.07633 -0.13165 PX C 10 -0.18171 -0.03751 -0.13310 -0.21965 0.23138 0.01435 PY C 10 0.16304 0.18357 -0.20197 -0.14462 0.28701 -0.05792 PZ C 10 0.00010 0.00004 -0.00027 -0.00009 0.00015 0.00009 1 S H 11 -0.02681 0.14045 0.28491 0.36069 0.28170 0.12193 S H 12 -0.02209 0.16630 -0.27217 0.37804 0.20734 -0.18725 S H 13 -0.27324 0.33469 -0.12090 0.03683 -0.06124 0.29958 S H 14 -0.27046 0.31429 0.16498 0.06979 -0.17706 -0.24654 S H 15 0.04021 0.13009 0.28419 -0.30613 0.24541 -0.26139 S H 16 0.28381 0.30026 0.16265 -0.10015 -0.03862 0.30303 S H 17 0.28597 0.32194 -0.12759 -0.05191 -0.18949 -0.25035 S H 18 0.02452 0.16828 -0.26620 -0.34309 0.33453 0.06274 1 ROOT NO. 37 38 39 40 41 42 4.89728 5.26382 5.45779 5.48751 5.66047 5.72428 S C 1 0.12525 -0.09341 0.08003 0.03666 -0.27382 0.23430 PX C 1 0.01236 -0.26756 0.02958 -0.30228 -0.03849 0.27238 PY C 1 -0.12571 -0.09988 -0.05122 0.12875 -0.04173 -0.07346 PZ C 1 -0.00010 -0.00006 -0.00001 0.00007 -0.00006 0.00002 S C 2 -0.00062 -0.01985 0.11040 -0.02821 0.15585 -0.40152 PX C 2 0.16940 -0.32567 0.18679 -0.30301 -0.14419 0.10093 PY C 2 -0.10012 0.17324 0.39290 0.16419 -0.21154 0.12710 PZ C 2 -0.00007 0.00010 0.00006 0.00008 -0.00010 0.00012 S C 3 0.00812 0.00871 -0.06070 -0.00413 0.33740 0.28503 PX C 3 -0.17291 -0.31618 0.24201 0.30448 0.11061 0.02796 PY C 3 0.09660 0.15390 0.41723 -0.21190 0.17724 0.04105 PZ C 3 0.00010 0.00014 0.00000 -0.00011 0.00009 0.00009 S C 4 -0.13774 -0.09246 -0.14186 0.00660 -0.34300 -0.07855 PX C 4 -0.11420 -0.05165 -0.07331 0.29062 -0.02755 -0.20209 PY C 4 -0.05577 0.28324 0.02752 -0.20930 0.09746 0.13595 PZ C 4 0.00021 0.00009 0.00014 -0.00014 0.00020 0.00010 S C 5 0.15163 -0.09078 0.20075 0.16863 0.07285 -0.19171 PX C 5 -0.16867 0.10020 -0.08996 0.12950 0.25274 0.08478 PY C 5 0.18316 -0.16533 -0.24955 0.06929 0.05455 -0.02758 PZ C 5 -0.00024 0.00004 -0.00009 -0.00005 -0.00002 0.00008 S C 6 -0.14968 -0.08000 -0.18694 -0.17172 0.18192 0.13402 PX C 6 0.25278 0.19212 -0.13843 -0.02938 0.05628 -0.11319 PY C 6 -0.05097 0.02353 -0.23530 0.15831 -0.09728 0.13841 PZ C 6 0.00024 0.00010 -0.00002 0.00017 -0.00011 -0.00008 S C 7 0.12618 0.10790 -0.13456 0.02977 -0.33012 -0.09678 PX C 7 -0.00653 -0.25708 0.07847 0.32056 0.12529 0.21489 PY C 7 0.13884 -0.09721 -0.06250 -0.13151 0.00981 -0.09673 PZ C 7 -0.00029 0.00007 0.00018 -0.00024 0.00038 0.00002 S C 8 -0.14594 0.06230 0.19241 -0.20525 0.06499 -0.19880 PX C 8 -0.24425 0.19305 -0.15305 0.01734 -0.08155 -0.08247 PY C 8 0.06055 0.01529 -0.22424 -0.13158 0.20623 0.08603 PZ C 8 0.00018 -0.00001 -0.00006 -0.00019 0.00007 -0.00007 S C 9 0.14836 0.10317 -0.16251 0.18454 0.18168 0.12157 PX C 9 0.16237 0.10518 -0.13885 -0.10505 -0.13689 0.20737 PY C 9 -0.16668 -0.17036 -0.26660 -0.03917 -0.01567 0.00411 PZ C 9 -0.00027 -0.00022 0.00000 0.00004 0.00003 -0.00009 S C 10 -0.12697 0.10511 0.07714 0.00098 -0.27054 0.23692 PX C 10 0.10441 -0.06715 -0.08893 -0.27347 -0.03956 -0.17023 PY C 10 0.04208 0.29622 0.04501 0.20256 -0.02701 0.15328 PZ C 10 0.00007 0.00021 0.00002 0.00023 0.00010 0.00006 1 S H 11 -0.17215 -0.07826 -0.07648 -0.04547 0.14619 -0.11361 S H 12 0.18178 -0.08271 0.10621 0.02071 0.18265 0.04029 S H 13 -0.29241 0.20538 -0.02794 -0.11007 0.00992 0.17339 S H 14 0.29744 0.19739 0.03542 0.09915 -0.08568 -0.16453 S H 15 -0.18361 0.06397 0.10413 -0.04631 0.17522 0.05294 S H 16 0.28822 -0.18513 -0.03061 0.12976 0.01164 0.18837 S H 17 -0.27709 -0.21913 0.00834 -0.11263 -0.08338 -0.15092 S H 18 0.16218 0.07420 -0.05779 0.02341 0.15190 -0.12795 1 ROOT NO. 43 44 45 46 47 48 5.89129 6.02793 6.14458 6.30647 6.31022 6.54221 S C 1 -0.12348 -0.18852 -0.22955 -0.06894 0.05093 0.24030 PX C 1 0.06057 0.23571 0.11974 -0.19150 -0.23582 0.06156 PY C 1 0.10254 -0.09048 -0.21485 -0.12978 0.27429 0.19169 PZ C 1 -0.00004 -0.00012 -0.00015 -0.00003 0.00013 0.00014 S C 2 0.01908 -0.14566 -0.00361 0.31760 0.05804 -0.01066 PX C 2 -0.05500 -0.06440 -0.11381 0.06349 -0.15876 0.29706 PY C 2 0.02459 -0.10347 0.08586 0.12847 -0.28371 -0.15735 PZ C 2 0.00005 -0.00002 0.00007 -0.00007 -0.00009 -0.00012 S C 3 -0.00288 0.15446 -0.02081 -0.11282 0.29329 -0.00253 PX C 3 0.05588 -0.04713 -0.13987 0.16533 0.00212 -0.29482 PY C 3 -0.01981 -0.10406 0.07231 0.30976 0.03230 0.15927 PZ C 3 -0.00008 0.00013 0.00007 0.00003 0.00018 0.00014 S C 4 0.09714 0.17433 -0.23629 0.07479 -0.03772 -0.23258 PX C 4 0.06203 -0.19841 0.24463 -0.31008 -0.15728 0.13671 PY C 4 0.10963 0.14802 0.01035 -0.06899 0.22160 0.14651 PZ C 4 -0.00003 -0.00003 0.00003 0.00007 0.00008 0.00009 S C 5 0.23647 -0.06189 0.22309 -0.27429 -0.03352 0.16770 PX C 5 -0.25454 -0.32225 0.23945 -0.11803 -0.06648 0.20886 PY C 5 -0.26031 -0.07008 0.10904 0.12297 -0.21605 -0.13983 PZ C 5 -0.00007 0.00001 -0.00002 0.00002 -0.00001 -0.00003 S C 6 -0.22143 0.07060 0.22774 0.10121 -0.26197 -0.16622 PX C 6 -0.07811 0.11491 0.03405 0.20832 -0.07753 -0.23279 PY C 6 -0.37306 -0.32006 -0.24927 0.13737 0.12097 0.10103 PZ C 6 -0.00002 -0.00013 -0.00020 0.00004 0.00017 0.00007 S C 7 -0.11136 0.17009 0.24359 0.09014 -0.00294 0.23637 PX C 7 -0.07000 0.24199 0.08178 0.10548 0.28018 -0.05980 PY C 7 -0.10839 -0.09069 -0.20073 -0.31259 -0.05009 -0.18865 PZ C 7 0.00028 -0.00043 -0.00033 -0.00009 -0.00021 -0.00022 S C 8 -0.21940 -0.06636 -0.20724 -0.28266 -0.06482 -0.16459 PX C 8 0.08493 0.10197 0.04193 0.17288 -0.13156 0.23267 PY C 8 0.35706 -0.31206 -0.24822 -0.05200 -0.19982 -0.10233 PZ C 8 -0.00001 -0.00019 -0.00022 -0.00026 -0.00009 -0.00019 S C 9 0.21899 0.06846 -0.21262 0.09935 -0.27200 0.17924 PX C 9 0.25410 -0.32598 0.21991 0.00233 0.15608 -0.22260 PY C 9 0.26345 -0.07272 0.08904 0.24902 0.01339 0.13853 PZ C 9 -0.00002 0.00014 -0.00003 0.00014 -0.00003 0.00018 S C 10 0.09803 -0.18149 0.23092 -0.06491 0.06291 -0.24042 PX C 10 -0.04963 -0.19856 0.21725 -0.01539 0.36997 -0.15764 PY C 10 -0.12251 0.15579 0.02125 -0.22312 -0.06091 -0.13955 PZ C 10 -0.00008 0.00020 -0.00013 -0.00009 -0.00018 0.00002 1 S H 11 0.16127 0.14599 0.06723 -0.08225 0.04499 -0.03535 S H 12 -0.14843 -0.13601 0.07338 0.08146 -0.04749 0.03261 S H 13 -0.10414 -0.03256 -0.12326 0.07471 0.11143 0.03167 S H 14 0.09788 0.02796 -0.12774 0.06221 0.12155 -0.03439 S H 15 0.15972 -0.13754 -0.07383 0.07757 -0.05568 -0.03540 S H 16 0.09460 -0.02463 0.10755 0.07604 0.12078 -0.03606 S H 17 -0.08911 0.02688 0.11316 0.06431 0.13154 0.02779 S H 18 -0.15232 0.14210 -0.07045 -0.08161 0.04100 0.03447 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C -0.0421 4.0421 2 C -0.0395 4.0395 3 C -0.0369 4.0369 4 C -0.0410 4.0410 5 C -0.0574 4.0574 6 C -0.0580 4.0580 7 C -0.0415 4.0415 8 C -0.0574 4.0574 9 C -0.0576 4.0576 10 C -0.0416 4.0416 11 H 0.0582 0.9418 12 H 0.0587 0.9413 13 H 0.0600 0.9400 14 H 0.0597 0.9403 15 H 0.0581 0.9419 16 H 0.0592 0.9408 17 H 0.0604 0.9396 18 H 0.0588 0.9412 DIPOLE X Y Z TOTAL POINT-CHG. 0.002 0.002 -0.002 0.003 HYBRID -0.007 -0.005 -0.001 0.008 SUM -0.005 -0.003 -0.002 0.006 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C -1.7527 -0.6178 0.0010 2 C -0.3207 -0.6178 0.0010 3 C 0.3752 0.6356 0.0010 4 C -0.3928 1.8531 0.0018 5 C -1.7767 1.8192 0.0019 6 C -2.4644 0.5691 0.0017 7 C 1.8138 0.6133 0.0009 8 C 2.5091 -0.5821 -0.0004 9 C 1.8118 -1.8298 -0.0005 10 C 0.4323 -1.8471 0.0002 11 H -2.2894 -1.5676 0.0008 12 H 0.1292 2.8123 0.0013 13 H -2.3558 2.7441 0.0013 14 H -3.5546 0.5632 0.0009 15 H 2.3569 1.5583 -0.0013 16 H 3.6003 -0.5868 -0.0004 17 H 2.3837 -2.7602 -0.0015 18 H -0.1025 -2.7981 -0.0005 ATOMIC ORBITAL ELECTRON POPULATIONS 1.20862 0.90601 0.93143 0.99604 1.19053 0.92193 0.91710 1.00996 1.19105 0.92081 0.91592 1.00912 1.20998 0.91587 0.91860 0.99652 1.20981 0.91966 0.92929 0.99865 1.20970 0.93561 0.91375 0.99890 1.20922 0.90453 0.93080 0.99698 1.20994 0.93557 0.91307 0.99888 1.20943 0.92031 0.92894 0.99897 1.20968 0.91729 0.91868 0.99598 0.94178 0.94126 0.94004 0.94027 0.94195 0.94081 0.93956 0.94122 TOTAL CPU TIME: 0.34 SECONDS == MOPAC DONE ==