ࡱ> }T, *  "#$%&'()+-J./0123U56789:;<=>?@ABCDEFGHIXLMNOPQRSVWYZ[\]}_`abcdefghijklmnopqrsuvwxyz{|~Root Entry0>#"Molecules0 #"0>#"Molecule0010 #"Џ #"Input   !"#$%&'()*+,-./012345689:;<=>?@ABCDEFGIJKLMNPQRSTUVWXYZ[\]^_`abcdefghijklmnopqrstuvwxyz|}~ HF 6-31G* OPT CONSTRAIN NOSYMTRY M001 0 1 1 0.000000000 0.753825707 0.191245309 8 0.000000000 0.000000000 -0.382490617 1 0.000000000 -0.753825707 0.191245309 ENDCART ATOMLABELS "H1" "O1" "H2" ENDATOMLABELS HESSIAN 13 8 13 1 2 1 2 3 1 ENDHESS BEGINCONSTRAINTS DIST 2 3 0.947000 ENDCONSTRAINTS BEGINPROPIN ENDPROPIN Spartan '04 Mechanics Program: (PC/x86) Output Archive z*PropertyArchive !_Output27 Release 121 Adjusted 3 (out of 9) low frequency modes Reason for exit: Successful completion QmMm CPU Time : 000:00:00.1 QmMm Wall Time: 000:00:00.1 Spartan '04 Semi-Empirical Program: (PC/x86) Release 121 M001 Memory Used: 30.09 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall Time: 000:00:00.1 Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Dec 17 16:40:17 2006 M001 Run type: Geometry optimization Model: RHF/6-31G* Number of shells: 8 5 S shells 2 SP shells 1 6D shells Number of basis functions: 19 Number of electrons: 10 Number of heavy atoms: 1 Number of hydrogens: 2 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: incore 3.3 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 3 degrees of freedom Hessian from MMFF94s calculation used. ********************************************************** * Optimization is subject to the following Constraints * * (angstroms and degrees) * * * * Distance 2 3 set to 0.94700 * * currently 0.94733 * * * ********************************************************** Max. Max. Neg. Cycle Energy Grad. Dist. Eigen 1 -76.0107465 0.00062 0.00043 2 -76.0107464 0.00009 0.00014 ** Final Values for requested Constraints ** Distance 2 3 is 0.947000 Angstroms M001 E(HF) = -76.0107464 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:00.2 Fast HF Program Wall Time: 000:00:00.2 Spartan '04 Semi-Empirical Program: (PC/x86) Release 121 Semi-empirical Property Calculation M001 Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A -8.541 Memory Used: 31.03 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall Time: 000:00:00.1 Spartan '04 Properties Program: (PC/x86) Release 121 Reason for exit: Successful completion Properties Program CPU Time : 000:00:00.3 Properties Program Wall Time: 000:00:00.3 Spartan '04 build 121 (Nov 14 2003) Spartan '04 Fast HF Program: (PC/x86) Release 121 M001 3 19 8 19 0 1 19 0 RHF 6-31G* XOPT C1 GEOMETRY 1 1.4251393 0.0000000 0.3610774 8 -0.0002056 0.0000000 -0.7219984 1 -1.4249336 0.0000000 0.3609209 BASIS 0 3 1 1 0 0 1 4 1 0 0 6 5 2 0 1 3 11 2 0 1 1 14 2 0 2 1 15 2 0 0 3 16 3 0 0 1 19 3 0 1.8731138879D+01 2.1493546164D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.8253945689D+00 3.6457122671D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.4012176356D-01 4.1505146007D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6127775557D-01 1.8138064646D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.4846718750D+03 8.3173527525D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 8.2523492432D+02 1.5308185090D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.8804695129D+02 2.4771492304D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.2964500427D+01 3.2562804313D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6897569656D+01 2.7928932491D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.7996354103D+00 9.5493776464D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.5539616208D+01 -6.1793369143D-01 3.1169458332D+00 0.0000000000D+00 0.0000000000D+00 3.5999336362D+00 -2.7572101668D-01 2.4014372580D+00 0.0000000000D+00 0.0000000000D+00 1.0137617010D+00 8.1420757788D-01 1.0543604052D+00 0.0000000000D+00 0.0000000000D+00 2.7000580713D-01 2.6695614415D-01 2.7743194647D-01 0.0000000000D+00 0.0000000000D+00 8.0000001192D-01 0.0000000000D+00 0.0000000000D+00 1.1138249571D+00 0.0000000000D+00 1.8731138879D+01 2.1493546164D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.8253945689D+00 3.6457122671D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.4012176356D-01 4.1505146007D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6127775557D-01 1.8138064646D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 ENERGY -7.6010746416D+01 0.0000000000D+00 WAVEFUNC 6-31G* -2.0557824431D+01 -1.3461902385D+00 -7.1442177151D-01 -5.7076078065D-01 -4.9820844456D-01 2.1305987310D-01 3.0691242835D-01 1.0319289372D+00 1.1334000490D+00 1.1680366382D+00 1.1785122688D+00 1.3852008785D+00 1.4310985164D+00 2.0206214035D+00 2.0305085343D+00 2.0672431741D+00 2.6358745217D+00 2.9661081940D+00 3.9778580565D+00 -3.2435919662D-04 2.0552422297D-04 -9.9462241398D-01 -2.1173002905D-02 1.6565116850D-07 0.0000000000D+00 -1.3372337556D-03 -4.1486412065D-03 1.0472397335D-07 0.0000000000D+00 4.6010081737D-04 4.2109962123D-03 3.9436531691D-03 4.0886145725D-03 0.0000000000D+00 2.3677565289D-07 0.0000000000D+00 -3.2398787955D-04 2.0543451986D-04 -1.3300480207D-01 -1.7274505819D-03 2.0953210364D-01 -4.7576064548D-01 7.0493068376D-05 0.0000000000D+00 -9.4758379416D-02 -4.3526068021D-01 5.8704825962D-06 0.0000000000D+00 -4.9783787942D-02 -2.6949472378D-02 1.0297521787D-03 -2.1303482191D-02 0.0000000000D+00 8.7089922947D-06 0.0000000000D+00 -1.3311459238D-01 -1.7164055755D-03 -2.3244867653D-01 -1.0718019993D-01 4.1862892015D-05 -8.1791937450D-05 -5.0892981849D-01 5.2938911627D-08 1.9511134423D-04 -2.0930111732D-04 -3.0381101160D-01 3.1276788004D-08 8.8914577103D-05 -2.6408677320D-06 -1.3841003160D-06 1.1838433712D-05 0.0000000000D+00 -5.0867292221D-02 0.0000000000D+00 2.3252045808D-01 1.0715554896D-01 -1.4007144110D-01 -8.2783118095D-02 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0.0000000000D+00 0.0000000000D+00 2.8974168436D-08 -9.6297777939D-01 1.8010005027D-08 0.0000000000D+00 -4.3770207429D-08 1.0358735728D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 7.0841634503D-06 0.0000000000D+00 1.4029135284D-02 0.0000000000D+00 -3.1204548094D-08 6.9346686243D-01 -3.6782966119D-01 5.1091672371D-02 5.3412410588D-02 -3.1515556682D-04 -2.4756177936D-08 -7.3163352431D-01 -4.1342746369D-01 1.4984726039D-03 2.6007543071D-08 3.1518110422D-01 2.5000158570D-01 -7.9962391071D-02 6.3729946576D-02 0.0000000000D+00 -2.5170037242D-04 0.0000000000D+00 6.9496977502D-01 -3.6741669216D-01 -1.0805610611D-01 9.3482815996D-01 3.8153881724D-05 -4.7239788883D-05 1.0403742153D+00 3.5501121603D-08 -8.3169367417D-05 -1.1676453519D-04 -1.5411282445D+00 -2.8109319803D-08 -2.4449646923D-04 2.7201069722D-04 -1.7021181807D-04 1.9275540252D-05 0.0000000000D+00 -2.6956438515D-02 0.0000000000D+00 1.0907485193D-01 -9.3527104505D-01 3.0064438755D-01 8.1224638730D-01 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0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -8.3379470405D-03 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -3.2042879129D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.1729255151D-04 0.0000000000D+00 9.9931750737D-01 0.0000000000D+00 0.0000000000D+00 -8.5979197545D-01 -1.4701265160D-01 -5.8668639459D-02 -4.8333898844D-01 -1.9712808397D-04 0.0000000000D+00 -3.5772657588D-02 1.5956393307D+00 4.6068534492D-04 0.0000000000D+00 7.4191226391D-01 7.7494424682D-01 -1.1311800484D+00 1.7114710565D-02 0.0000000000D+00 7.6619821157D-04 0.0000000000D+00 -8.5884152349D-01 -1.4736265290D-01 9.7587852828D-01 -2.5073019372D-02 -7.6450004680D-05 -3.0099900802D-04 6.1116094493D-03 0.0000000000D+00 1.2872391565D-04 1.8357361831D-03 -8.9984013434D-01 0.0000000000D+00 8.7463407595D-04 5.1580414218D-04 -9.6612722745D-04 1.4286781749D-04 0.0000000000D+00 -1.2956282085D+00 0.0000000000D+00 -9.7788820309D-01 2.4605484291D-02 1.3683889095D-01 -5.5567025823D-01 -4.6702360875D-01 3.1978032835D-01 5.8159144677D-05 0.0000000000D+00 -1.1760851000D-01 3.6505810897D+00 -7.2523855464D-07 0.0000000000D+00 3.1469133168D-01 -1.5350317280D+00 -1.5620099251D+00 -1.5493668172D+00 0.0000000000D+00 1.1411026292D-04 0.0000000000D+00 1.3712819383D-01 -5.5603852690D-01 HESSIAN 6-31G* 9 3.9935115133D-01 1.2951849580D-06 4.8046636706D-04 2.4711604048D-01 -1.1697358666D-06 2.3394862726D-01 -3.7203989750D-01 -3.5041211901D-06 -2.6788428252D-01 7.0314763045D-01 3.3256787436D-07 -2.3800185313D-04 -3.0035599796D-07 -8.9976194266D-07 4.7600375436D-04 -2.0641829438D-01 5.0030860350D-06 -2.5835422839D-01 -7.4435845121D-03 1.2846548880D-06 5.1903176209D-01 -2.7311253691D-02 2.2089362316D-06 2.0768242182D-02 -3.3110773319D-01 5.6719406922D-07 2.1386187880D-01 3.5841898697D-01 -1.6277528331D-06 -2.4246451393D-04 1.4700918648D-06 4.4038831348D-06 -2.3800190124D-04 -6.2877409244D-06 -2.7761303022D-06 4.8046641517D-04 -4.0697746783D-02 -3.8333501684D-06 2.4405601620D-02 2.7532786464D-01 -9.8429889008D-07 -2.6067753285D-01 -2.3463011791D-01 4.8176490596D-06 2.3627192987D-01 Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 5 BEGIN "HF" "6-31G*" "OPT" "CONSTRAIN" "NOSYMTRY" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE BE_TIME_MIN = 0.003000000000 PROP VALUE SOLV_SM54_A = -8.541323184 PROP VALUE BE_TIME_MIN = 0.001000000000 PROP VALUE PROP_KEYWORDS = 0.0000000000 PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "C1" PROP VALUE E_KCAL = -47697.47005 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 3.6835732 11.8435894 3.6821918 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 9.1552227 17.8222474 9.1529200 END PROP VALUE CPKVOLUME = 19.20935439 PROP VALUE CPKAREA = 36.13039009 PROP VALUE OVALITY = 1.041629688 PROP VALUE WEIGHT = 18.01500000 PROP VALUE HOMO_N = 5.000000000 PROP VALUE E_HOMO = -0.4982084446 PROP VALUE E_LUMO = 0.2130598731 PROP VALUE TOT_ELECTRONEG = 0.1425742857 PROP VALUE TOT_HARDNESS = 0.3556341588 PROP VALUE LogP_GC = -0.3832000000 PROP VALUE MO_ENERGY 19 BEGIN -20.5578244 -1.3461902 -0.7144218 -0.5707608 -0.4982084 0.2130599 0.3069124 1.0319289 1.1334000 1.1680366 1.1785123 1.3852009 1.4310985 2.0206214 2.0305085 2.0672432 2.6358745 2.9661082 3.9778581 END DIPOLE 0.00038115261 -7.0853073E-008 2.1982235 PROP VALUE DIPOLE_VEC 3 BEGIN 0.00038115261 -7.085307E-008 2.1982235 END PROP VALUE DIPOLE_MAG = 2.198223507 PROP VALUE Q_MINUS_MUL = -0.8688240408 PROP VALUE Q_PLUS_MUL = 0.4344225732 MULLIKEN 0.43440147 -0.86882404 0.43442257 PROP VALUE MULCHARGES BYATOM BEGIN 0.4344015 -0.8688240 0.4344226 END PROP VALUE Q_MINUS_NAO = -0.9547559650 PROP VALUE Q_PLUS_NAO = 0.4774003842 NPA 0.47740038 -0.95475596 0.47735559 PROP VALUE NATCHARGES BYATOM BEGIN 0.4774004 -0.9547560 0.4773556 END PROP VALUE CHELP_INFO = 1025.501000 PROP VALUE Q1_POINTS = 12.00000000 PROP VALUE Q1_COORDS 12 3 BEGIN 1.4251393 0.00000000 0.3610774 0.0997944 0.00000000 -0.7219984 -0.1002056 0.00000000 -0.7219984 -0.0002056000 0.1000000 -0.7219984 -0.0002056000 -0.1000000 -0.7219984 -0.0002056000 0.00000000 -0.6219984 -0.0002056000 0.00000000 -0.8219984 -0.057940626 -0.057735026 -0.7797334 0.057529426 0.057735026 -0.7797334 0.057529426 -0.057735026 -0.6642634 -0.057940626 0.057735026 -0.6642634 -1.4249336 0.00000000 0.3609209 END PROP VALUE Q1_CHARGES 12 BEGIN 0.4144355 13.3617060 13.3638911 -13.6013946 -13.5702053 -0.1971629 0.1456328 -0.065523346 -0.038478529 -0.1271185 -0.1001411 0.4143589 END PROP VALUE Q1_RMS = 1.334730301 PROP VALUE Q1_PRMS = 0.09745814474 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN 0.4144355 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.8287944 -0.0005453960 1.0606515E-007 -0.1052007 1.0849217 -1.0895337 0.0046119486 0.0016575900 -0.0007264988 -9.076136E-007 0.4143589 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 END CHELP 0.40984584 -0.81976170 0.40991587 PROP VALUE ESPCHARGES BYATOM BEGIN 0.4098458 -0.8197617 0.4099159 END PROP VALUE CHELP_RMS = 2.862718827 PROP VALUE CHELP_PRMS = 2.862718827 PROP VALUE MOMENT_I_cm 3 BEGIN 28.6728035 14.7071201 9.7209568 END PROP VALUE MOMENT_I 3 BEGIN 0.5879318 1.1462239 1.7341557 END PROP VALUE TOTAL_MASS = 18.01056500 PROP VALUE PROP_TIME_MIN = 0.004 Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: J. Kong, C.A. White, A.I. Krylov, C.D. Sherrill, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright 1995 - 2003 ---------------------------------------------------- Molecule002 Џ #"p #"Input HOutput O Archive4z* HF 6-31G* OPT CONSTRAIN NOSYMTRY M001 0 1 1 0.754150939 0.000000000 0.191073855 8 -0.000108799 0.000000000 -0.382064947 1 -0.754042088 0.000000000 0.190991039 ENDCART ATOMLABELS "H1" "O1" "H2" ENDATOMLABELS HESSIAN 13 8 13 1 2 1 2 3 1 ENDHESS BEGINCONSTRAINTS DIST 2 3 0.947000 ENDCONSTRAINTS BEGINPROPIN ENDPROPIN Spartan '04 Semi-Empirical Program: (PC/x86) Release 121 M001 Memory Used: 30.09 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall Time: 000:00:00.1 Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Dec 17 16:40:18 2006 M001 Run type: Geometry optimization Model: RHF/6-31G* Number of shells: 8 5 S shells 2 SP shells 1 6D shells Number of basis functions: 19 Number of electrons: 10 Number of heavy atoms: 1 Number of hydrogens: 2 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: incore 3.3 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 3 degrees of freedom Hessian from 6-31G* calculation used. ********************************************************** * Optimization is subject to the following Constraints * * (angstroms and degrees) * * * * Distance 2 3 set to 0.94700 * * currently 0.94700 * * * ********************************************************** Max. Max. Neg. Cycle Energy Grad. Dist. Eigen 1 -76.0107464 0.00029 0.00019 ** Final Values for requested Constraints ** Distance 2 3 is 0.947000 Angstroms M001 E(HF) = -76.0107464 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:00.1 Fast HF Program Wall Time: 000:00:00.1 Spartan '04 Semi-Empirical Program: (PC/x86) Release 121 Semi-empirical Property Calculation M001 Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A -8.530 Memory Used: 31.03 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall Time: 000:00:00.1 Spartan '04 Properties Program: (PC/x86) Release 121 Reason for exit: Successful completion Properties Program CPU Time : 000:00:00.3 Properties Program Wall Time: 000:00:00.3 Spartan '04 build 121 (Nov 14 2003) Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: J. Kong, C.A. White, A.I. Krylov, C.D. SherriSpartan '04 Fast HF Program: (PC/x86) Release 121 M001 3 19 8 19 0 1 19 0 RHF 6-31G* XOPT C1 GEOMETRY 1 1.4251386 0.0000000 0.3610772 8 -0.0002056 0.0000000 -0.7219981 1 -1.4249329 0.0000000 0.3609207 BASIS 0 3 1 1 0 0 1 4 1 0 0 6 5 2 0 1 3 11 2 0 1 1 14 2 0 2 1 15 2 0 0 3 16 3 0 0 1 19 3 0 1.8731138879D+01 2.1493546164D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.8253945689D+00 3.6457122671D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.4012176356D-01 4.1505146007D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6127775557D-01 1.8138064646D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.4846718750D+03 8.3173527525D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 8.2523492432D+02 1.5308185090D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.8804695129D+02 2.4771492304D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.2964500427D+01 3.2562804313D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6897569656D+01 2.7928932491D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.7996354103D+00 9.5493776464D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.5539616208D+01 -6.1793369143D-01 3.1169458332D+00 0.0000000000D+00 0.0000000000D+00 3.5999336362D+00 -2.7572101668D-01 2.4014372580D+00 0.0000000000D+00 0.0000000000D+00 1.0137617010D+00 8.1420757788D-01 1.0543604052D+00 0.0000000000D+00 0.0000000000D+00 2.7000580713D-01 2.6695614415D-01 2.7743194647D-01 0.0000000000D+00 0.0000000000D+00 8.0000001192D-01 0.0000000000D+00 0.0000000000D+00 1.1138249571D+00 0.0000000000D+00 1.8731138879D+01 2.1493546164D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.8253945689D+00 3.6457122671D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.4012176356D-01 4.1505146007D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6127775557D-01 1.8138064646D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 ENERGY -7.6010746416D+01 0.0000000000D+00 WAVEFUNC 6-31G* -2.0557824323D+01 -1.3461904718D+00 -7.1442200425D-01 -5.7076085671D-01 -4.9820847831D-01 2.1305997061D-01 3.0691253528D-01 1.0319291158D+00 1.1334001569D+00 1.1680366266D+00 1.1785127758D+00 1.3852010317D+00 1.4310985708D+00 2.0206212793D+00 2.0305084290D+00 2.0672430913D+00 2.6358750805D+00 2.9661089800D+00 3.9778582922D+00 -3.2435884540D-04 2.0552440902D-04 -9.9462241339D-01 -2.1173004369D-02 1.6563366044D-07 0.0000000000D+00 -1.3372341588D-03 -4.1486431332D-03 1.0471736281D-07 0.0000000000D+00 4.6010053697D-04 4.2109966305D-03 3.9436542294D-03 4.0886153042D-03 0.0000000000D+00 2.3675588778D-07 0.0000000000D+00 -3.2398755929D-04 2.0543471555D-04 -1.3300490896D-01 -1.7274417899D-03 2.0953209080D-01 -4.7576063520D-01 7.0486713146D-05 0.0000000000D+00 -9.4758492607D-02 -4.3526045965D-01 5.8698709841D-06 0.0000000000D+00 -4.9783765019D-02 -2.6949479632D-02 1.0297398566D-03 -2.1303504325D-02 0.0000000000D+00 8.7082484715D-06 0.0000000000D+00 -1.3311468970D-01 -1.7163975988D-03 -2.3244872167D-01 -1.0718009460D-01 4.1859220972D-05 -8.1784792840D-05 -5.0892990361D-01 0.0000000000D+00 1.9509549101D-04 -2.0928280749D-04 -3.0381092506D-01 0.0000000000D+00 8.8907429069D-05 -2.6408526720D-06 -1.3839956402D-06 1.1837567607D-05 0.0000000000D+00 -5.0867298890D-02 0.0000000000D+00 2.3252049693D-01 1.0715544570D-01 -1.4007141984D-01 -8.2783020288D-02 -7.3074050930D-02 1.6360133196D-01 -1.4580196341D-04 0.0000000000D+00 -5.5783282967D-01 3.2539281982D-01 -1.1951348254D-04 0.0000000000D+00 -4.0492188318D-01 7.9578047608D-04 1.1868727650D-02 -4.6288366700D-02 0.0000000000D+00 -1.2125216829D-05 0.0000000000D+00 -1.3995993205D-01 -8.2669266111D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -6.3925791496D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -5.1184528049D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 9.2204380588D-06 0.0000000000D+00 -3.4167783517D-02 0.0000000000D+00 0.0000000000D+00 -5.3737464911D-02 -1.0520769869D+00 -1.0146921331D-01 5.5711120273D-02 2.1092857577D-04 0.0000000000D+00 2.1175425384D-01 1.4403294608D+00 3.6598684894D-04 0.0000000000D+00 5.0233582467D-01 -5.6773177230D-02 -7.2828320087D-02 -4.4814767819D-02 0.0000000000D+00 2.5856412338D-06 0.0000000000D+00 -5.3633187075D-02 -1.0513671265D+00 -4.6552948247D-02 -1.4129574726D+00 5.1672971014D-05 9.5760557548D-06 3.2559991908D-01 0.0000000000D+00 -5.8959047031D-05 -1.0680266941D-03 8.4093737671D-01 0.0000000000D+00 -2.6627289485D-04 2.9282911001D-05 5.6831452110D-05 4.3183116551D-05 0.0000000000D+00 2.3218345706D-02 0.0000000000D+00 4.6508938293D-02 1.4142307449D+00 8.4032950075D-01 -4.2078574754D-01 3.5199089563D-05 -4.3410310161D-04 -8.7557455473D-02 0.0000000000D+00 -4.2527654246D-04 9.4777122700D-04 -7.0975581895D-01 0.0000000000D+00 2.3849249349D-04 1.4480773542D-04 -2.4018088691D-04 -1.1671144092D-04 0.0000000000D+00 1.9905312977D-01 0.0000000000D+00 -8.3863757133D-01 4.1914875049D-01 5.1759393918D-01 -4.3621945830D-01 2.4220279809D-03 -8.9785666721D-01 -2.2328950594D-04 0.0000000000D+00 4.7335892294D-01 1.5822319611D+00 9.1639612505D-04 0.0000000000D+00 -7.5675134959D-01 -1.8496761283D-01 -3.7575430268D-01 -3.1701597641D-01 0.0000000000D+00 -8.0497466660D-05 0.0000000000D+00 5.1838794272D-01 -4.3587919544D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -9.6297777641D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.0358735754D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 7.0836186713D-06 0.0000000000D+00 1.4029124658D-02 0.0000000000D+00 0.0000000000D+00 6.9346973958D-01 -3.6783167113D-01 5.1091694932D-02 5.3407133946D-02 -3.1513385302D-04 0.0000000000D+00 -7.3163115455D-01 -4.1341897846D-01 1.4983509928D-03 0.0000000000D+00 3.1517681610D-01 2.5000070919D-01 -7.9964739367D-02 6.3728071026D-02 0.0000000000D+00 -2.5167885056D-04 0.0000000000D+00 6.9497252104D-01 -3.6741872704D-01 -1.0805675328D-01 9.3482915180D-01 3.8151108839D-05 -4.7229329236D-05 1.0403743197D+00 0.0000000000D+00 -8.3162976743D-05 -1.1677263801D-04 -1.5411281107D+00 0.0000000000D+00 -2.4447812476D-04 2.7199060873D-04 -1.7019638281D-04 1.9275791323D-05 0.0000000000D+00 -2.6956896806D-02 0.0000000000D+00 1.0907541714D-01 -9.3527199141D-01 3.0064422521D-01 8.1224725553D-01 8.5648604436D-02 1.4440861558D+00 -2.0166587478D-04 0.0000000000D+00 5.0116625674D-01 -3.6390504429D+00 5.1225043352D-04 0.0000000000D+00 -1.1577752697D+00 6.4384804368D-01 2.9352889369D-01 4.0365126461D-01 0.0000000000D+00 6.3326463707D-05 0.0000000000D+00 3.0044359955D-01 8.1355631883D-01 -8.0664272122D-02 -3.7345874149D-02 -7.4865601302D-03 -7.8539232001D-02 -1.4741871216D-05 0.0000000000D+00 -2.7925274607D-03 2.3419166696D-01 1.3952419283D-05 0.0000000000D+00 1.3056948897D-01 5.6345513931D-01 3.8583677350D-01 -1.0113698189D+00 0.0000000000D+00 -1.0847268910D-04 0.0000000000D+00 -8.0648230039D-02 -3.7388597164D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.7028418209D-05 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.3955863766D-05 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 9.9999986616D-01 0.0000000000D+00 -5.1668069422D-04 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 8.3379725940D-03 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 3.2042880096D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -5.1724930920D-04 0.0000000000D+00 -9.9931750674D-01 0.0000000000D+00 0.0000000000D+00 -8.5979285350D-01 -1.4701304978D-01 -5.8668705243D-02 -4.8333893031D-01 -1.9711092306D-04 0.0000000000D+00 -3.5772208975D-02 1.5956410753D+00 4.6064701808D-04 0.0000000000D+00 7.4191295316D-01 7.7494440572D-01 -1.1311802549D+00 1.7114831252D-02 0.0000000000D+00 7.6612932222D-04 0.0000000000D+00 -8.5884248447D-01 -1.4736302041D-01 9.7587953094D-01 -2.5072662561D-02 -7.6443316170D-05 -3.0097201809D-04 6.1110131649D-03 0.0000000000D+00 1.2871345320D-04 1.8355768560D-03 -8.9984095150D-01 0.0000000000D+00 8.7456009784D-04 5.1575428781D-04 -9.6604256413D-04 1.4286063118D-04 0.0000000000D+00 -1.2956287616D+00 0.0000000000D+00 -9.7788903200D-01 2.4605167603D-02 1.3683917507D-01 -5.5567063334D-01 -4.6702365487D-01 3.1978005841D-01 5.8153926211D-05 0.0000000000D+00 -1.1760862120D-01 3.6505821490D+00 -7.2440398410D-07 0.0000000000D+00 3.1469136910D-01 -1.5350320432D+00 -1.5620099744D+00 -1.5493670196D+00 0.0000000000D+00 1.1410035444D-04 0.0000000000D+00 1.3712845290D-01 -5.5603886995D-01 HESSIAN 6-31G* 9 3.9935152725D-01 1.2951861772D-06 4.8046681933D-04 2.4711627310D-01 -1.1697369677D-06 2.3394884748D-01 -3.7204024771D-01 -3.5041244886D-06 -2.6788453469D-01 7.0314829234D-01 3.3256818741D-07 -2.3800207717D-04 -3.0035628069D-07 -8.9976278963D-07 4.7600420243D-04 -2.0641848869D-01 5.0030907445D-06 -2.5835447158D-01 -7.4435915189D-03 1.2846560973D-06 5.1903225067D-01 -2.7311279400D-02 2.2089383109D-06 2.0768261732D-02 -3.3110804487D-01 5.6719460313D-07 2.1386208011D-01 3.5841932436D-01 -1.6277543653D-06 -2.4246474217D-04 1.4700932486D-06 4.4038872803D-06 -2.3800212528D-04 -6.2877468432D-06 -2.7761329154D-06 4.8046686744D-04 -4.0697785093D-02 -3.8333537768D-06 2.4405624594D-02 2.7532812381D-01 -9.8429981662D-07 -2.6067777823D-01 -2.3463033877D-01 4.8176535946D-06 2.3627215228D-01 PropertyArchive K1Output2 {Molecule003p #" #"Input  Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 5 BEGIN "HF" "6-31G*" "OPT" "CONSTRAIN" "NOSYMTRY" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE SOLV_SM54_A = -8.529994280 PROP VALUE BE_TIME_MIN = 0.001000000000 PROP VALUE PROP_KEYWORDS = 0.0000000000 PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "C1" PROP VALUE E_KCAL = -47697.47005 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 3.6835712 11.8435893 3.6821898 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 9.1552193 17.8222472 9.1529166 END PROP VALUE CPKVOLUME = 19.20935028 PROP VALUE CPKAREA = 36.13038321 PROP VALUE OVALITY = 1.041629638 PROP VALUE WEIGHT = 18.01500000 PROP VALUE HOMO_N = 5.000000000 PROP VALUE E_HOMO = -0.4982084783 PROP VALUE E_LUMO = 0.2130599706 PROP VALUE TOT_ELECTRONEG = 0.1425742539 PROP VALUE TOT_HARDNESS = 0.3556342245 PROP VALUE LogP_GC = -0.3832000000 PROP VALUE MO_ENERGY 19 BEGIN -20.5578243 -1.3461905 -0.7144220 -0.5707609 -0.4982085 0.2130600 0.3069125 1.0319291 1.1334002 1.1680366 1.1785128 1.3852010 1.4310986 2.0206213 2.0305084 2.0672431 2.6358751 2.9661090 3.9778583 END DIPOLE 0.00038122769 0.00000000 2.1982229 PROP VALUE DIPOLE_VEC 3 BEGIN 0.00038122769 0.00000000 2.1982229 END PROP VALUE DIPOLE_MAG = 2.198222931 PROP VALUE Q_MINUS_MUL = -0.8688240170 PROP VALUE Q_PLUS_MUL = 0.4344225533 MULLIKEN 0.43440146 -0.86882402 0.43442255 PROP VALUE MULCHARGES BYATOM BEGIN 0.4344015 -0.8688240 0.4344226 END PROP VALUE Q_MINUS_NAO = -0.9547557322 PROP VALUE Q_PLUS_NAO = 0.4774002721 NPA 0.47740027 -0.95475573 0.47735546 PROP VALUE NATCHARGES BYATOM BEGIN 0.4774003 -0.9547557 0.4773555 END PROP VALUE CHELP_INFO = 1025.501000 PROP VALUE Q1_POINTS = 12.00000000 PROP VALUE Q1_COORDS 12 3 BEGIN 1.4251386 0.00000000 0.3610772 0.0997944 0.00000000 -0.7219981 -0.1002056 0.00000000 -0.7219981 -0.0002056000 0.1000000 -0.7219981 -0.0002056000 -0.1000000 -0.7219981 -0.0002056000 0.00000000 -0.6219981 -0.0002056000 0.00000000 -0.8219981 -0.057940626 -0.057735026 -0.7797331 0.057529426 0.057735026 -0.7797331 0.057529426 -0.057735026 -0.6642631 -0.057940626 0.057735026 -0.6642631 -1.4249329 0.00000000 0.3609207 END PROP VALUE Q1_CHARGES 12 BEGIN 0.4144353 13.3617193 13.3639026 -13.6014063 -13.5702183 -0.1971588 0.1456287 -0.065520509 -0.038477970 -0.1271203 -0.1001426 0.4143588 END PROP VALUE Q1_RMS = 1.334729442 PROP VALUE Q1_PRMS = 0.09745848789 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN 0.4144353 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.8287942 -0.0005453592 1.7491391E-007 -0.1051997 1.0849227 -1.0895347 0.0046119483 0.0016576803 -0.0007264743 -8.708042E-007 0.4143588 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 END CHELP 0.40984591 -0.81976184 0.40991592 PROP VALUE ESPCHARGES BYATOM BEGIN 0.4098459 -0.8197618 0.4099159 END PROP VALUE CHELP_RMS = 2.862718268 PROP VALUE CHELP_PRMS = 2.862718268 PROP VALUE MOMENT_I_cm 3 BEGIN 28.6728299 14.7071345 9.7209662 END PROP VALUE MOMENT_I 3 BEGIN 0.5879312 1.1462228 1.7341540 END PROP VALUE TOTAL_MASS = 18.01056500 PROP VALUE PROP_TIME_MIN = 0.004 ll, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright 1995 - 2003 ---------------------------------------------------- HF 6-31G* OPT CONSTRAIN NOSYMTRY M001 0 1 1 0.754150569 0.000000000 0.191073749 8 -0.000108799 0.000000000 -0.382064789 1 -0.754041717 0.000000000 0.190990933 ENDCART ATOMLABELS "H1" "O1" "H2" ENDATOMLABELS HESSIAN 13 8 13 1 2 1 2 3 1 ENDHESS BEGINCONSTRAINTS DIST 2 3 0.947000 ENDCONSTRAINTS BEGINPROPIN ENDPROPIN Spartan '04 Semi-Empirical Program: (PC/x86) Release 121 M001 Memory Used: 30.09 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall TOutput Archive^z*PropertyArchive t1Output2ime: 000:00:00.1 Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Dec 17 16:40:19 2006 M001 Run type: Geometry optimization Model: RHF/6-31G* Number of shells: 8 5 S shells 2 SP shells 1 6D shells Number of basis functions: 19 Number of electrons: 10 Number of heavy atoms: 1 Number of hydrogens: 2 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: incore 3.3 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 3 degrees of freedom Hessian from 6-31G* calculation used. ********************************************************** * Optimization is subject to the following Constraints * * (angstroms and degrees) * * * * Distance 2 3 set to 0.94700 * * currently 0.94700 * * * ********************************************************** Max. Max. Neg. Cycle Energy Grad. Dist. Eigen 1 -76.0107464 0.00029 0.00019 ** Final Values for requested Constraints ** Distance 2 3 is 0.946999 Angstroms M001 E(HF) = -76.0107464 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:00.1 Fast HF Program Wall Time: 000:00:00.1 Spartan '04 Semi-Empirical Program: (PC/x86) Release 121 Semi-empirical Property Calculation M001 Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A -8.530 Memory Used: 31.03 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall Time: 000:00:00.1 Spartan '04 Properties Program: (PC/x86) Release 121 Reason for exit: Successful completion Properties Program CPU Time : 000:00:00.3 Properties Program Wall Time: 000:00:00.3 Spartan '04 build 121 (Nov 14 2003) Spartan '04 Fast HF Program: (PC/x86) Release 121 M001 3 19 8 19 0 1 19 0 RHF 6-31G* XOPT C1 GEOMETRY 1 1.4251379 0.0000000 0.3610770 8 -0.0002056 0.0000000 -0.7219978 1 -1.4249322 0.0000000 0.3609205 BASIS 0 3 1 1 0 0 1 4 1 0 0 6 5 2 0 1 3 11 2 0 1 1 14 2 0 2 1 15 2 0 0 3 16 3 0 0 1 19 3 0 1.8731138879D+01 2.1493546164D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.8253945689D+00 3.6457122671D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.4012176356D-01 4.1505146007D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6127775557D-01 1.8138064646D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.4846718750D+03 8.3173527525D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 8.2523492432D+02 1.5308185090D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.8804695129D+02 2.4771492304D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.2964500427D+01 3.2562804313D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6897569656D+01 2.7928932491D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.7996354103D+00 9.5493776464D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.5539616208D+01 -6.1793369143D-01 3.1169458332D+00 0.0000000000D+00 0.0000000000D+00 3.5999336362D+00 -2.7572101668D-01 2.4014372580D+00 0.0000000000D+00 0.0000000000D+00 1.0137617010D+00 8.1420757788D-01 1.0543604052D+00 0.0000000000D+00 0.0000000000D+00 2.7000580713D-01 2.6695614415D-01 2.7743194647D-01 0.0000000000D+00 0.0000000000D+00 8.0000001192D-01 0.0000000000D+00 0.0000000000D+00 1.1138249571D+00 0.0000000000D+00 1.8731138879D+01 2.1493546164D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.8253945689D+00 3.6457122671D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.4012176356D-01 4.1505146007D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6127775557D-01 1.8138064646D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 ENERGY -7.6010746415D+01 0.0000000000D+00 WAVEFUNC 6-31G* -2.0557824235D+01 -1.3461907150D+00 -7.1442225712D-01 -5.7076094390D-01 -4.9820851252D-01 2.1306006705D-01 3.0691265364D-01 1.0319293136D+00 1.1334002624D+00 1.1680366238D+00 1.1785132745D+00 1.3852011931D+00 1.4310986131D+00 2.0206211603D+00 2.0305083181D+00 2.0672430096D+00 2.6358756546D+00 2.9661097859D+00 3.9778585323D+00 -3.2435850756D-04 2.0552462619D-04 -9.9462241279D-01 -2.1173005810D-02 1.6563413110D-07 0.0000000000D+00 -1.3372345057D-03 -4.1486451325D-03 1.0471823362D-07 0.0000000000D+00 4.6010021816D-04 4.2109970860D-03 3.9436553664D-03 4.0886159734D-03 0.0000000000D+00 2.3675678960D-07 0.0000000000D+00 -3.2398721960D-04 2.0543493303D-04 -1.3300501304D-01 -1.7274284604D-03 2.0953207886D-01 -4.7576062241D-01 7.0486783361D-05 0.0000000000D+00 -9.4758612984D-02 -4.3526025128D-01 5.8698280420D-06 0.0000000000D+00 -4.9783742927D-02 -2.6949484734D-02 1.0297320147D-03 -2.1303521692D-02 0.0000000000D+00 8.7082439122D-06 0.0000000000D+00 -1.3311479387D-01 -1.7163843100D-03 -2.3244877144D-01 -1.0717998074D-01 4.1859206099D-05 -8.1784777043D-05 -5.0892998656D-01 0.0000000000D+00 1.9509532684D-04 -2.0928277901D-04 -3.0381083433D-01 0.0000000000D+00 8.8907254542D-05 -2.6408879033D-06 -1.3840028935D-06 1.1837536989D-05 0.0000000000D+00 -5.0867302186D-02 0.0000000000D+00 2.3252054657D-01 1.0715533177D-01 1.4007139792D-01 8.2782901770D-02 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0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 9.6297778226D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -1.0358735711D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -7.0836470604D-06 0.0000000000D+00 -1.4029112434D-02 0.0000000000D+00 0.0000000000D+00 6.9347255763D-01 -3.6783369209D-01 5.1091717999D-02 5.3401858024D-02 -3.1513813747D-04 0.0000000000D+00 -7.3162876706D-01 -4.1341051448D-01 1.4983598960D-03 0.0000000000D+00 3.1517251884D-01 2.4999984241D-01 -7.9967088684D-02 6.3726183428D-02 0.0000000000D+00 -2.5167885778D-04 0.0000000000D+00 6.9497533940D-01 -3.6742073658D-01 -1.0805736710D-01 9.3483013398D-01 3.8151405723D-05 -4.7227249817D-05 1.0403744316D+00 0.0000000000D+00 -8.3163359210D-05 -1.1678005727D-04 -1.5411279791D+00 0.0000000000D+00 -2.4448066857D-04 2.7199247186D-04 -1.7019656841D-04 1.9276474175D-05 0.0000000000D+00 -2.6957362523D-02 0.0000000000D+00 1.0907603594D-01 -9.3527297175D-01 3.0064402607D-01 8.1224810994D-01 8.5648628737D-02 1.4440868348D+00 -2.0166785778D-04 0.0000000000D+00 5.0116587321D-01 -3.6390528260D+00 5.1225316552D-04 0.0000000000D+00 -1.1577752012D+00 6.4384807557D-01 2.9352912607D-01 4.0365136691D-01 0.0000000000D+00 6.3326732043D-05 0.0000000000D+00 3.0044339955D-01 8.1355717789D-01 8.0664362201D-02 3.7345928488D-02 7.4865677456D-03 7.8539253535D-02 1.4741882938D-05 0.0000000000D+00 2.7924446419D-03 -2.3419190804D-01 -1.3952406552D-05 0.0000000000D+00 -1.3056956037D-01 -5.6345512688D-01 -3.8583677699D-01 1.0113698155D+00 0.0000000000D+00 1.0847275540D-04 0.0000000000D+00 8.0648320174D-02 3.7388651548D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.7028650053D-05 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.3956564748D-05 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 9.9999986615D-01 0.0000000000D+00 -5.1670344964D-04 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 8.3379994683D-03 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 3.2042880085D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -5.1727208045D-04 0.0000000000D+00 -9.9931750607D-01 0.0000000000D+00 0.0000000000D+00 -8.5979378759D-01 -1.4701343331D-01 -5.8668771646D-02 -4.8333886231D-01 -1.9711089685D-04 0.0000000000D+00 -3.5771747318D-02 1.5956428311D+00 4.6064739114D-04 0.0000000000D+00 7.4191362655D-01 7.7494461106D-01 -1.1311804473D+00 1.7114897219D-02 0.0000000000D+00 7.6612936318D-04 0.0000000000D+00 -8.5884341826D-01 -1.4736340395D-01 9.7588047313D-01 -2.5072305502D-02 -7.6443320656D-05 -3.0097134819D-04 6.1104052940D-03 0.0000000000D+00 1.2871425897D-04 1.8355781864D-03 -8.9984182394D-01 0.0000000000D+00 8.7456068959D-04 5.1575443190D-04 -9.6604243193D-04 1.4286105006D-04 0.0000000000D+00 -1.2956293235D+00 0.0000000000D+00 -9.7788997626D-01 2.4604809718D-02 1.3683945745D-01 -5.5567100462D-01 -4.6702370191D-01 3.1977977753D-01 5.8154078664D-05 0.0000000000D+00 -1.1760873066D-01 3.6505832413D+00 -7.2434482727D-07 0.0000000000D+00 3.1469139702D-01 -1.5350323691D+00 -1.5620100245D+00 -1.5493672308D+00 0.0000000000D+00 1.1410047344D-04 0.0000000000D+00 1.3712873553D-01 -5.5603924144D-01 HESSIAN 6-31G* 9 3.9935190317D-01 1.2951873964D-06 4.8046727160D-04 2.4711650572D-01 -1.1697380688D-06 2.3394906770D-01 -3.7204059792D-01 -3.5041277871D-06 -2.6788478686D-01 7.0314895423D-01 3.3256850046D-07 -2.3800230121D-04 -3.0035656342D-07 -8.9976363660D-07 4.7600465050D-04 -2.0641868300D-01 5.0030954540D-06 -2.5835471478D-01 -7.4435985257D-03 1.2846573066D-06 5.1903273925D-01 -2.7311305109D-02 2.2089403902D-06 2.0768281282D-02 -3.3110835655D-01 5.6719513704D-07 2.1386228142D-01 3.5841966175D-01 -1.6277558975D-06 -2.4246497041D-04 1.4700946324D-06 4.4038914258D-06 -2.3800234932D-04 -6.2877527620D-06 -2.7761355286D-06 4.8046731971D-04 -4.0697823403D-02 -3.8333573852D-06 2.4405647568D-02 2.7532838298D-01 -9.8430074316D-07 -2.6067802361D-01 -2.3463055963D-01 4.8176581296D-06 2.3627237469D-01 Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 5 BEGIN "HF" "6-31G*" "OPT" "CONSTRAIN" "NOSYMTRY" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE SOLV_SM54_A = -8.529982982 PROP VALUE BE_TIME_MIN = 0.001000000000 PROP VALUE PROP_KEYWORDS = 0.0000000000 PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "C1" PROP VALUE E_KCAL = -47697.47005 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 3.6835692 11.8435892 3.6821877 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 9.1552160 17.8222471 9.1529133 END PROP VALUE CPKVOLUME = 19.20934616 PROP VALUE CPKAREA = 36.13037632 PROP VALUE OVALITY = 1.041629588 PROP VALUE WEIGHT = 18.01500000 PROP VALUE HOMO_N = 5.000000000 PROP VALUE E_HOMO = -0.4982085125 PROP VALUE E_LUMO = 0.2130600671 PROP VALUE TOT_ELECTRONEG = 0.1425742227 PROP VALUE TOT_HARDNESS = 0.3556342898 PROP VALUE LogP_GC = -0.3832000000 PROP VALUE MO_ENERGY 19 BEGIN -20.5578242 -1.3461907 -0.7144223 -0.5707609 -0.4982085 0.2130601 0.3069127 1.0319293 1.1334003 1.1680366 1.1785133 1.3852012 1.4310986 2.0206212 2.0305083 2.0672430 2.6358757 2.9661098 3.9778585 END DIPOLE 0.00038122809 0.00000000 2.1982225 PROP VALUE DIPOLE_VEC 3 BEGIN 0.00038122809 0.00000000 2.1982225 END PROP VALUE DIPOLE_MAG = 2.198222549 PROP VALUE Q_MINUS_MUL = -0.8688240275 PROP VALUE Q_PLUS_MUL = 0.4344225584 MULLIKEN 0.43440147 -0.86882403 0.43442256 PROP VALUE MULCHARGES BYATOM BEGIN 0.4344015 -0.8688240 0.4344226 END PROP VALUE Q_MINUS_NAO = -0.9547555320 PROP VALUE Q_PLUS_NAO = 0.4774001722 NPA 0.47740017 -0.95475553 0.47735536 PROP VALUE NATCHARGES BYATOM BEGIN 0.4774002 -0.9547555 0.4773554 END PROP VALUE CHELP_INFO = 1025.501000 PROP VALUE Q1_POINTS = 12.00000000 PROP VALUE Q1_COORDS 12 3 BEGIN 1.4251379 0.00000000 0.3610770 0.0997944 0.00000000 -0.7219978 -0.1002056 0.00000000 -0.7219978 -0.0002056000 0.1000000 -0.7219978 -0.0002056000 -0.1000000 -0.7219978 -0.0002056000 0.00000000 -0.6219978 -0.0002056000 0.00000000 -0.8219978 -0.057940626 -0.057735026 -0.7797328 0.057529426 0.057735026 -0.7797328 0.057529426 -0.057735026 -0.6642628 -0.057940626 0.057735026 -0.6642628 -1.4249322 0.00000000 0.3609205 END PROP VALUE Q1_CHARGES 12 BEGIN 0.4144353 13.3617316 13.3639149 -13.6014200 -13.5702320 -0.1971552 0.1456280 -0.065520565 -0.038478027 -0.1271203 -0.1001425 0.4143587 END PROP VALUE Q1_RMS = 1.334729262 PROP VALUE Q1_PRMS = 0.09745883944 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN 0.4144353 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.8287940 -0.0005453590 1.7491273E-007 -0.1051985 1.0849237 -1.0895358 0.0046120633 0.0016576765 -0.0007264742 -8.708245E-007 0.4143587 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 END CHELP 0.40984602 -0.81976204 0.40991603 PROP VALUE ESPCHARGES BYATOM BEGIN 0.4098460 -0.8197620 0.4099160 END PROP VALUE CHELP_RMS = 2.862717980 PROP VALUE CHELP_PRMS = 2.862717980 PROP VALUE MOMENT_I_cm 3 BEGIN 28.6728564 14.7071490 9.7209755 END PROP VALUE MOMENT_I 3 BEGIN 0.5879307 1.1462216 1.7341523 END PROP VALUE TOTAL_MASS = 18.01056500 PROP VALUE PROP_TIME_MIN = 0.005 Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: J. Kong, C.A. White, A.I. Krylov, C.D. Sherrill, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright 1995 - 2003 ---------------------------------------------------- Molecule004  #"P#"Input Output Archivez*)' HF 6-31G* OPT CONSTRAIN NOSYMTRY M001 0 1 1 0.754150198 0.000000000 0.191073644 8 -0.000108799 0.000000000 -0.382064630 1 -0.754041347 0.000000000 0.190990827 ENDCART ATOMLABELS "H1" "O1" "H2" ENDATOMLABELS HESSIAN 13 8 13 1 2 1 2 3 1 ENDHESS BEGINCONSTRAINTS DIST 2 3 0.947000 ENDCONSTRAINTS BEGINPROPIN ENDPROPIN Spartan '04 Semi-Empirical Program: (PC/x86)       !"#$%&'()*+,-./0123456789:;<=>?@ABCDEFHIJKLMNOPQRSTUVWYZ[\]^`abcdefghijklmnopqrstuvwxyz{|}~ Release 121 M001 Memory Used: 30.09 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall Time: 000:00:00.1 Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Dec 17 16:40:20 2006 M001 Run type: Geometry optimization Model: RHF/6-31G* Number of shells: 8 5 S shells 2 SP shells 1 6D shells Number of basis functions: 19 Number of electrons: 10 Number of heavy atoms: 1 Number of hydrogens: 2 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: incore 3.3 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 3 degrees of freedom Hessian from 6-31G* calculation used. ********************************************************** * Optimization is subject to the following Constraints * * (angstroms and degrees) * * * * Distance 2 3 set to 0.94700 * * currently 0.94700 * * * ********************************************************** Max. Max. Neg. Cycle Energy Grad. Dist. Eigen 1 -76.0107464 0.00029 0.00019 ** Final Values for requested Constraints ** Distance 2 3 is 0.946999 Angstroms M001 E(HF) = -76.0107464 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:00.1 Fast HF Program Wall Time: 000:00:00.1 Spartan '04 Semi-Empirical Program: (PC/x86) Release 121 Semi-empirical Property Calculation M001 Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A -8.530 Memory Used: 31.03 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall Time: 000:00:00.1 Spartan '04 Properties Program: (PC/x86) Release 121 Reason for exit: Successful completion Properties Program CPU Time : 000:00:00.3 Properties Program Wall Time: 000:00:00.3 Spartan '04 build 121 (Nov 14 2003) Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: J. Kong, C.A. White, A.I. Krylov, C.D. SherriSpartan '04 Fast HF Program: (PC/x86) Release 121 M001 3 19 8 19 0 1 19 0 RHF 6-31G* XOPT C1 GEOMETRY 1 1.4251372 0.0000000 0.3610768 8 -0.0002056 0.0000000 -0.7219975 1 -1.4249315 0.0000000 0.3609203 BASIS 0 3 1 1 0 0 1 4 1 0 0 6 5 2 0 1 3 11 2 0 1 1 14 2 0 2 1 15 2 0 0 3 16 3 0 0 1 19 3 0 1.8731138879D+01 2.1493546164D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.8253945689D+00 3.6457122671D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.4012176356D-01 4.1505146007D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6127775557D-01 1.8138064646D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.4846718750D+03 8.3173527525D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 8.2523492432D+02 1.5308185090D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.8804695129D+02 2.4771492304D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.2964500427D+01 3.2562804313D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6897569656D+01 2.7928932491D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.7996354103D+00 9.5493776464D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.5539616208D+01 -6.1793369143D-01 3.1169458332D+00 0.0000000000D+00 0.0000000000D+00 3.5999336362D+00 -2.7572101668D-01 2.4014372580D+00 0.0000000000D+00 0.0000000000D+00 1.0137617010D+00 8.1420757788D-01 1.0543604052D+00 0.0000000000D+00 0.0000000000D+00 2.7000580713D-01 2.6695614415D-01 2.7743194647D-01 0.0000000000D+00 0.0000000000D+00 8.0000001192D-01 0.0000000000D+00 0.0000000000D+00 1.1138249571D+00 0.0000000000D+00 1.8731138879D+01 2.1493546164D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.8253945689D+00 3.6457122671D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.4012176356D-01 4.1505146007D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6127775557D-01 1.8138064646D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 ENERGY -7.6010746415D+01 0.0000000000D+00 WAVEFUNC 6-31G* -2.0557824146D+01 -1.3461909583D+00 -7.1442251000D-01 -5.7076103108D-01 -4.9820854673D-01 2.1306016349D-01 3.0691277200D-01 1.0319295113D+00 1.1334003679D+00 1.1680366210D+00 1.1785137731D+00 1.3852013545D+00 1.4310986554D+00 2.0206210413D+00 2.0305082072D+00 2.0672429278D+00 2.6358762286D+00 2.9661105917D+00 3.9778587724D+00 -3.2435816972D-04 2.0552484335D-04 -9.9462241220D-01 -2.1173007251D-02 1.6563460375D-07 0.0000000000D+00 -1.3372348526D-03 -4.1486471317D-03 1.0471909609D-07 0.0000000000D+00 4.6009989936D-04 4.2109975416D-03 3.9436565033D-03 4.0886166426D-03 0.0000000000D+00 2.3675768785D-07 0.0000000000D+00 -3.2398687992D-04 2.0543515050D-04 -1.3300511711D-01 -1.7274151313D-03 2.0953206691D-01 -4.7576060963D-01 7.0486853576D-05 0.0000000000D+00 -9.4758733360D-02 -4.3526004292D-01 5.8697850968D-06 0.0000000000D+00 -4.9783720835D-02 -2.6949489836D-02 1.0297241729D-03 -2.1303539059D-02 0.0000000000D+00 8.7082393529D-06 0.0000000000D+00 -1.3311489804D-01 -1.7163710217D-03 -2.3244882121D-01 -1.0717986688D-01 4.1859191224D-05 -8.1784761249D-05 -5.0893006951D-01 0.0000000000D+00 1.9509516267D-04 -2.0928275051D-04 -3.0381074360D-01 0.0000000000D+00 8.8907080016D-05 -2.6409231331D-06 -1.3840101505D-06 1.1837506371D-05 0.0000000000D+00 -5.0867305485D-02 0.0000000000D+00 2.3252059620D-01 1.0715521784D-01 1.4007137599D-01 8.2782783252D-02 7.3074086616D-02 -1.6360138792D-01 1.4580173648D-04 0.0000000000D+00 5.5783293389D-01 -3.2539300856D-01 1.1951328943D-04 0.0000000000D+00 4.0492185623D-01 -7.9584632362D-04 -1.1868737111D-02 4.6288401178D-02 0.0000000000D+00 1.2125200058D-05 0.0000000000D+00 1.3995988845D-01 8.2669029381D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.3925789666D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.1184529820D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -9.2204405015D-06 0.0000000000D+00 3.4167831929D-02 0.0000000000D+00 0.0000000000D+00 -5.3737246873D-02 -1.0520778299D+00 -1.0146924776D-01 5.5710947068D-02 2.1092818609D-04 0.0000000000D+00 2.1175389120D-01 1.4403315135D+00 3.6598638159D-04 0.0000000000D+00 5.0233567659D-01 -5.6773235197D-02 -7.2828435614D-02 -4.4814861854D-02 0.0000000000D+00 2.5856372029D-06 0.0000000000D+00 -5.3632969342D-02 -1.0513679710D+00 -4.6552738749D-02 -1.4129594266D+00 5.1672885611D-05 9.5762655593D-06 3.2559962498D-01 0.0000000000D+00 -5.8958661916D-05 -1.0680267325D-03 8.4093778526D-01 0.0000000000D+00 -2.6627228672D-04 2.9282904873D-05 5.6831474827D-05 4.3183149435D-05 0.0000000000D+00 2.3218397130D-02 0.0000000000D+00 4.6508728655D-02 1.4142326978D+00 -8.4032941603D-01 4.2078266999D-01 -3.5199003067D-05 4.3410038820D-04 8.7556319729D-02 0.0000000000D+00 4.2527609869D-04 -9.4776681696D-04 7.0975977987D-01 0.0000000000D+00 -2.3849376590D-04 -1.4480798585D-04 2.4017965779D-04 1.1671065852D-04 0.0000000000D+00 -1.9905300687D-01 0.0000000000D+00 8.3863749508D-01 -4.1914567962D-01 5.1758689437D-01 -4.3621431332D-01 2.4215612302D-03 -8.9785617247D-01 -2.2328879614D-04 0.0000000000D+00 4.7336716773D-01 1.5822325722D+00 9.1638187352D-04 0.0000000000D+00 -7.5675639775D-01 -1.8496983041D-01 -3.7575328024D-01 -3.1701645501D-01 0.0000000000D+00 -8.0493554347D-05 0.0000000000D+00 5.1838087414D-01 -4.3587404322D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -9.6297778810D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.0358735667D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 7.0836754494D-06 0.0000000000D+00 1.4029100210D-02 0.0000000000D+00 0.0000000000D+00 6.9347537562D-01 -3.6783571300D-01 5.1091741065D-02 5.3396582173D-02 -3.1514242190D-04 0.0000000000D+00 -7.3162637958D-01 -4.1340205063D-01 1.4983687991D-03 0.0000000000D+00 3.1516822162D-01 2.4999897566D-01 -7.9969437965D-02 6.3724295840D-02 0.0000000000D+00 -2.5167886498D-04 0.0000000000D+00 6.9497815770D-01 -3.6742274607D-01 -1.0805798066D-01 9.3483111683D-01 3.8151773813D-05 -4.7223969857D-05 1.0403745436D+00 0.0000000000D+00 -8.3163324941D-05 -1.1679050186D-04 -1.5411278475D+00 0.0000000000D+00 -2.4448417476D-04 2.7199487209D-04 -1.7019650872D-04 1.9277489608D-05 0.0000000000D+00 -2.6957828241D-02 0.0000000000D+00 1.0907665499D-01 -9.3527395141D-01 3.0064382702D-01 8.1224896358D-01 8.5648653038D-02 1.4440875139D+00 -2.0167070586D-04 0.0000000000D+00 5.0116548968D-01 -3.6390552091D+00 5.1225717914D-04 0.0000000000D+00 -1.1577751326D+00 6.4384810747D-01 2.9352935846D-01 4.0365146921D-01 0.0000000000D+00 6.3327022787D-05 0.0000000000D+00 3.0044319946D-01 8.1355803773D-01 8.0664452294D-02 3.7345982828D-02 7.4865753624D-03 7.8539275075D-02 1.4741897829D-05 0.0000000000D+00 2.7923618193D-03 -2.3419214914D-01 -1.3952398427D-05 0.0000000000D+00 -1.3056963177D-01 -5.6345511443D-01 -3.8583678048D-01 1.0113698122D+00 0.0000000000D+00 1.0847282161D-04 0.0000000000D+00 8.0648410324D-02 3.7388705928D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -1.7028498716D-05 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -1.3955793175D-05 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -9.9999986616D-01 0.0000000000D+00 5.1668028068D-04 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -8.3380263423D-03 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -3.2042880076D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.1724889596D-04 0.0000000000D+00 9.9931750543D-01 0.0000000000D+00 0.0000000000D+00 -8.5979472169D-01 -1.4701381684D-01 -5.8668838048D-02 -4.8333879431D-01 -1.9711087062D-04 0.0000000000D+00 -3.5771285660D-02 1.5956445869D+00 4.6064776413D-04 0.0000000000D+00 7.4191429994D-01 7.7494481641D-01 -1.1311806397D+00 1.7114963187D-02 0.0000000000D+00 7.6612940411D-04 0.0000000000D+00 -8.5884435205D-01 -1.4736378749D-01 9.7588141533D-01 -2.5071948442D-02 -7.6443325137D-05 -3.0097067826D-04 6.1097974229D-03 0.0000000000D+00 1.2871506475D-04 1.8355795167D-03 -8.9984269638D-01 0.0000000000D+00 8.7456128130D-04 5.1575457598D-04 -9.6604229971D-04 1.4286146895D-04 0.0000000000D+00 -1.2956298855D+00 0.0000000000D+00 -9.7789092052D-01 2.4604451831D-02 1.3683973982D-01 -5.5567137591D-01 -4.6702374895D-01 3.1977949665D-01 5.8154231131D-05 0.0000000000D+00 -1.1760884011D-01 3.6505843336D+00 -7.2428570857D-07 0.0000000000D+00 3.1469142494D-01 -1.5350326951D+00 -1.5620100747D+00 -1.5493674421D+00 0.0000000000D+00 1.1410059242D-04 0.0000000000D+00 1.3712901817D-01 -5.5603961293D-01 HESSIAN 6-31G* 9 3.9935227909D-01 1.2951886156D-06 4.8046772387D-04 2.4711673834D-01 -1.1697391699D-06 2.3394928792D-01 -3.7204094813D-01 -3.5041310856D-06 -2.6788503903D-01 7.0314961612D-01 3.3256881351D-07 -2.3800252525D-04 -3.0035684615D-07 -8.9976448357D-07 4.7600509857D-04 -2.0641887731D-01 5.0031001635D-06 -2.5835495798D-01 -7.4436055325D-03 1.2846585159D-06 5.1903322783D-01 -2.7311330818D-02 2.2089424695D-06 2.0768300832D-02 -3.3110866823D-01 5.6719567095D-07 2.1386248273D-01 3.5841999914D-01 -1.6277574297D-06 -2.4246519865D-04 1.4700960162D-06 4.4038955713D-06 -2.3800257336D-04 -6.2877586808D-06 -2.7761381418D-06 4.8046777198D-04 -4.0697861713D-02 -3.8333609936D-06 2.4405670542D-02 2.7532864215D-01 -9.8430166970D-07 -2.6067826899D-01 -2.3463078049D-01 4.8176626646D-06 2.3627259710D-01 PropertyArchive 1Output2Molecule005P#"0#"Input  Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 5 BEGIN "HF" "6-31G*" "OPT" "CONSTRAIN" "NOSYMTRY" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE SOLV_SM54_A = -8.529971684 PROP VALUE BE_TIME_MIN = 0.001000000000 PROP VALUE PROP_KEYWORDS = 0.0000000000 PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "C1" PROP VALUE E_KCAL = -47697.47005 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 3.6835671 11.8435892 3.6821857 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 9.1552126 17.8222470 9.1529099 END PROP VALUE CPKVOLUME = 19.20934204 PROP VALUE CPKAREA = 36.13036943 PROP VALUE OVALITY = 1.041629538 PROP VALUE WEIGHT = 18.01500000 PROP VALUE HOMO_N = 5.000000000 PROP VALUE E_HOMO = -0.4982085467 PROP VALUE E_LUMO = 0.2130601635 PROP VALUE TOT_ELECTRONEG = 0.1425741916 PROP VALUE TOT_HARDNESS = 0.3556343551 PROP VALUE LogP_GC = -0.3832000000 PROP VALUE MO_ENERGY 19 BEGIN -20.5578241 -1.3461910 -0.7144225 -0.5707610 -0.4982085 0.2130602 0.3069128 1.0319295 1.1334004 1.1680366 1.1785138 1.3852014 1.4310987 2.0206210 2.0305082 2.0672429 2.6358762 2.9661106 3.9778588 END DIPOLE 0.00038122850 0.00000000 2.1982221 PROP VALUE DIPOLE_VEC 3 BEGIN 0.00038122850 0.00000000 2.1982221 END PROP VALUE DIPOLE_MAG = 2.198222167 PROP VALUE Q_MINUS_MUL = -0.8688240381 PROP VALUE Q_PLUS_MUL = 0.4344225635 MULLIKEN 0.43440147 -0.86882404 0.43442256 PROP VALUE MULCHARGES BYATOM BEGIN 0.4344015 -0.8688240 0.4344226 END PROP VALUE Q_MINUS_NAO = -0.9547553320 PROP VALUE Q_PLUS_NAO = 0.4774000723 NPA 0.47740007 -0.95475533 0.47735526 PROP VALUE NATCHARGES BYATOM BEGIN 0.4774001 -0.9547553 0.4773553 END PROP VALUE CHELP_INFO = 1025.501000 PROP VALUE Q1_POINTS = 12.00000000 PROP VALUE Q1_COORDS 12 3 BEGIN 1.4251372 0.00000000 0.3610768 0.0997944 0.00000000 -0.7219975 -0.1002056 0.00000000 -0.7219975 -0.0002056000 0.1000000 -0.7219975 -0.0002056000 -0.1000000 -0.7219975 -0.0002056000 0.00000000 -0.6219975 -0.0002056000 0.00000000 -0.8219975 -0.057940626 -0.057735026 -0.7797325 0.057529426 0.057735026 -0.7797325 0.057529426 -0.057735026 -0.6642625 -0.057940626 0.057735026 -0.6642625 -1.4249315 0.00000000 0.3609203 END PROP VALUE Q1_CHARGES 12 BEGIN 0.4144352 13.3617439 13.3639272 -13.6014336 -13.5702457 -0.1971516 0.1456273 -0.065520630 -0.038478074 -0.1271202 -0.1001424 0.4143587 END PROP VALUE Q1_RMS = 1.334729078 PROP VALUE Q1_PRMS = 0.09745919091 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN 0.4144352 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.8287938 -0.0005453593 1.7491162E-007 -0.1051974 1.0849247 -1.0895369 0.0046121781 0.0016576727 -0.0007264747 -8.708302E-007 0.4143587 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 END CHELP 0.40984612 -0.81976224 0.40991613 PROP VALUE ESPCHARGES BYATOM BEGIN 0.4098461 -0.8197622 0.4099161 END PROP VALUE CHELP_RMS = 2.862717690 PROP VALUE CHELP_PRMS = 2.862717690 PROP VALUE MOMENT_I_cm 3 BEGIN 28.6728829 14.7071634 9.7209849 END PROP VALUE MOMENT_I 3 BEGIN 0.5879301 1.1462205 1.7341506 END PROP VALUE TOTAL_MASS = 18.01056500 PROP VALUE PROP_TIME_MIN = 0.004 ll, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright 1995 - 2003 ---------------------------------------------------- HF 6-31G* OPT CONSTRAIN NOSYMTRY M001 0 1 1 0.754149828 0.000000000 0.191073538 8 -0.000108799 0.000000000 -0.382064471 1 -0.754040976 0.000000000 0.190990722 ENDCART ATOMLABELS "H1" "O1" "H2" ENDATOMLABELS HESSIAN 13 8 13 1 2 1 2 3 1 ENDHESS BEGINCONSTRAINTS DIST 2 3 0.947000 ENDCONSTRAINTS BEGINPROPIN ENDPROPIN Spartan '04 Semi-Empirical Program: (PC/x86) Release 121 M001 Memory Used: 30.09 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall TOutput Archivez*PropertyArchive 1Output2Gime: 000:00:00.1 Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Dec 17 16:40:21 2006 M001 Run type: Geometry optimization Model: RHF/6-31G* Number of shells: 8 5 S shells 2 SP shells 1 6D shells Number of basis functions: 19 Number of electrons: 10 Number of heavy atoms: 1 Number of hydrogens: 2 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: incore 3.3 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 3 degrees of freedom Hessian from 6-31G* calculation used. ********************************************************** * Optimization is subject to the following Constraints * * (angstroms and degrees) * * * * Distance 2 3 set to 0.94700 * * currently 0.94700 * * * ********************************************************** Max. Max. Neg. Cycle Energy Grad. Dist. Eigen 1 -76.0107464 0.00029 0.00019 ** Final Values for requested Constraints ** Distance 2 3 is 0.946998 Angstroms M001 E(HF) = -76.0107464 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:00.1 Fast HF Program Wall Time: 000:00:00.1 Spartan '04 Semi-Empirical Program: (PC/x86) Release 121 Semi-empirical Property Calculation M001 Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A -8.530 Memory Used: 31.03 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall Time: 000:00:00.1 Spartan '04 Properties Program: (PC/x86) Release 121 Reason for exit: Successful completion Properties Program CPU Time : 000:00:00.2 Properties Program Wall Time: 000:00:00.2 Spartan '04 build 121 (Nov 14 2003) Spartan '04 Fast HF Program: (PC/x86) Release 121 M001 3 19 8 19 0 1 19 0 RHF 6-31G* XOPT C1 GEOMETRY 1 1.4251365 0.0000000 0.3610766 8 -0.0002056 0.0000000 -0.7219972 1 -1.4249308 0.0000000 0.3609201 BASIS 0 3 1 1 0 0 1 4 1 0 0 6 5 2 0 1 3 11 2 0 1 1 14 2 0 2 1 15 2 0 0 3 16 3 0 0 1 19 3 0 1.8731138879D+01 2.1493546164D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.8253945689D+00 3.6457122671D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.4012176356D-01 4.1505146007D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6127775557D-01 1.8138064646D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.4846718750D+03 8.3173527525D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 8.2523492432D+02 1.5308185090D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.8804695129D+02 2.4771492304D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.2964500427D+01 3.2562804313D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6897569656D+01 2.7928932491D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.7996354103D+00 9.5493776464D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.5539616208D+01 -6.1793369143D-01 3.1169458332D+00 0.0000000000D+00 0.0000000000D+00 3.5999336362D+00 -2.7572101668D-01 2.4014372580D+00 0.0000000000D+00 0.0000000000D+00 1.0137617010D+00 8.1420757788D-01 1.0543604052D+00 0.0000000000D+00 0.0000000000D+00 2.7000580713D-01 2.6695614415D-01 2.7743194647D-01 0.0000000000D+00 0.0000000000D+00 8.0000001192D-01 0.0000000000D+00 0.0000000000D+00 1.1138249571D+00 0.0000000000D+00 1.8731138879D+01 2.1493546164D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.8253945689D+00 3.6457122671D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.4012176356D-01 4.1505146007D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6127775557D-01 1.8138064646D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 ENERGY -7.6010746415D+01 0.0000000000D+00 WAVEFUNC 6-31G* -2.0557824058D+01 -1.3461912016D+00 -7.1442276287D-01 -5.7076111827D-01 -4.9820858094D-01 2.1306025992D-01 3.0691289037D-01 1.0319297090D+00 1.1334004734D+00 1.1680366182D+00 1.1785142718D+00 1.3852015158D+00 1.4310986977D+00 2.0206209222D+00 2.0305080962D+00 2.0672428460D+00 2.6358768026D+00 2.9661113975D+00 3.9778590125D+00 -3.2435783188D-04 2.0552506053D-04 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0.0000000000D+00 0.0000000000D+00 8.3380532167D-03 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 3.2042880064D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -5.1727089299D-04 0.0000000000D+00 -9.9931750476D-01 0.0000000000D+00 0.0000000000D+00 -8.5979565579D-01 -1.4701420037D-01 -5.8668904451D-02 -4.8333872631D-01 -1.9711084440D-04 0.0000000000D+00 -3.5770824000D-02 1.5956463427D+00 4.6064813709D-04 0.0000000000D+00 7.4191497333D-01 7.7494502176D-01 -1.1311808322D+00 1.7115029156D-02 0.0000000000D+00 7.6612944498D-04 0.0000000000D+00 -8.5884528584D-01 -1.4736417103D-01 9.7588235752D-01 -2.5071591381D-02 -7.6443329610D-05 -3.0097000831D-04 6.1091895490D-03 0.0000000000D+00 1.2871587053D-04 1.8355808469D-03 -8.9984356882D-01 0.0000000000D+00 8.7456187296D-04 5.1575472003D-04 -9.6604216739D-04 1.4286188785D-04 0.0000000000D+00 -1.2956304474D+00 0.0000000000D+00 -9.7789186478D-01 2.4604093944D-02 1.3684002220D-01 -5.5567174719D-01 -4.6702379598D-01 3.1977921577D-01 5.8154383583D-05 0.0000000000D+00 -1.1760894956D-01 3.6505854259D+00 -7.2422656887D-07 0.0000000000D+00 3.1469145287D-01 -1.5350330210D+00 -1.5620101248D+00 -1.5493676534D+00 0.0000000000D+00 1.1410071140D-04 0.0000000000D+00 1.3712930080D-01 -5.5603998442D-01 HESSIAN 6-31G* 9 3.9935265501D-01 1.2951898348D-06 4.8046817615D-04 2.4711697096D-01 -1.1697402710D-06 2.3394950814D-01 -3.7204129834D-01 -3.5041343841D-06 -2.6788529120D-01 7.0315027801D-01 3.3256912656D-07 -2.3800274929D-04 -3.0035712888D-07 -8.9976533054D-07 4.7600554664D-04 -2.0641907162D-01 5.0031048730D-06 -2.5835520118D-01 -7.4436125393D-03 1.2846597252D-06 5.1903371641D-01 -2.7311356527D-02 2.2089445488D-06 2.0768320382D-02 -3.3110897991D-01 5.6719620486D-07 2.1386268404D-01 3.5842033653D-01 -1.6277589619D-06 -2.4246542689D-04 1.4700974000D-06 4.4038997168D-06 -2.3800279740D-04 -6.2877645996D-06 -2.7761407550D-06 4.8046822426D-04 -4.0697900023D-02 -3.8333646020D-06 2.4405693516D-02 2.7532890132D-01 -9.8430259625D-07 -2.6067851437D-01 -2.3463100135D-01 4.8176671996D-06 2.3627281951D-01 Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 5 BEGIN "HF" "6-31G*" "OPT" "CONSTRAIN" "NOSYMTRY" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE SOLV_SM54_A = -8.529960386 PROP VALUE BE_TIME_MIN = 0.001000000000 PROP VALUE PROP_KEYWORDS = 0.0000000000 PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "C1" PROP VALUE E_KCAL = -47697.47005 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 3.6835651 11.8435891 3.6821837 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 9.1552092 17.8222468 9.1529065 END PROP VALUE CPKVOLUME = 19.20933793 PROP VALUE CPKAREA = 36.13036254 PROP VALUE OVALITY = 1.041629489 PROP VALUE WEIGHT = 18.01500000 PROP VALUE HOMO_N = 5.000000000 PROP VALUE E_HOMO = -0.4982085809 PROP VALUE E_LUMO = 0.2130602599 PROP VALUE TOT_ELECTRONEG = 0.1425741605 PROP VALUE TOT_HARDNESS = 0.3556344204 PROP VALUE LogP_GC = -0.3832000000 PROP VALUE MO_ENERGY 19 BEGIN -20.5578241 -1.3461912 -0.7144228 -0.5707611 -0.4982086 0.2130603 0.3069129 1.0319297 1.1334005 1.1680366 1.1785143 1.3852015 1.4310987 2.0206209 2.0305081 2.0672428 2.6358768 2.9661114 3.9778590 END DIPOLE 0.00038122881 0.00000000 2.1982218 PROP VALUE DIPOLE_VEC 3 BEGIN 0.00038122881 0.00000000 2.1982218 END PROP VALUE DIPOLE_MAG = 2.198221785 PROP VALUE Q_MINUS_MUL = -0.8688240486 PROP VALUE Q_PLUS_MUL = 0.4344225687 MULLIKEN 0.43440148 -0.86882405 0.43442257 PROP VALUE MULCHARGES BYATOM BEGIN 0.4344015 -0.8688240 0.4344226 END PROP VALUE Q_MINUS_NAO = -0.9547551318 PROP VALUE Q_PLUS_NAO = 0.4773999724 NPA 0.47739997 -0.95475513 0.47735516 PROP VALUE NATCHARGES BYATOM BEGIN 0.4774000 -0.9547551 0.4773552 END PROP VALUE CHELP_INFO = 1025.501000 PROP VALUE Q1_POINTS = 12.00000000 PROP VALUE Q1_COORDS 12 3 BEGIN 1.4251365 0.00000000 0.3610766 0.0997944 0.00000000 -0.7219972 -0.1002056 0.00000000 -0.7219972 -0.0002056000 0.1000000 -0.7219972 -0.0002056000 -0.1000000 -0.7219972 -0.0002056000 0.00000000 -0.6219972 -0.0002056000 0.00000000 -0.8219972 -0.057940626 -0.057735026 -0.7797322 0.057529426 0.057735026 -0.7797322 0.057529426 -0.057735026 -0.6642622 -0.057940626 0.057735026 -0.6642622 -1.4249308 0.00000000 0.3609201 END PROP VALUE Q1_CHARGES 12 BEGIN 0.4144351 13.3617561 13.3639395 -13.6014473 -13.5702593 -0.1971481 0.1456266 -0.065520695 -0.038478122 -0.1271201 -0.1001423 0.4143586 END PROP VALUE Q1_RMS = 1.334728900 PROP VALUE Q1_PRMS = 0.09745954236 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN 0.4144351 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.8287936 -0.0005453596 1.7491054E-007 -0.1051963 1.0849257 -1.0895380 0.0046122928 0.0016576690 -0.0007264752 -8.708355E-007 0.4143586 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 END CHELP 0.40984622 -0.81976245 0.40991623 PROP VALUE ESPCHARGES BYATOM BEGIN 0.4098462 -0.8197624 0.4099162 END PROP VALUE CHELP_RMS = 2.862717403 PROP VALUE CHELP_PRMS = 2.862717403 PROP VALUE MOMENT_I_cm 3 BEGIN 28.6729094 14.7071779 9.7209942 END PROP VALUE MOMENT_I 3 BEGIN 0.5879296 1.1462194 1.7341490 END PROP VALUE TOTAL_MASS = 18.01056500 PROP VALUE PROP_TIME_MIN = 0.004 Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: J. Kong, C.A. White, A.I. Krylov, C.D. Sherrill, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright 1995 - 2003 ---------------------------------------------------- Molecule006,"0#"0#"Input XOutput!%_ Archivez* HF 6-31G* OPT CONSTRAIN NOSYMTRY M001 0 1 1 0.754149458 0.000000000 0.191073432 8 -0.000108799 0.000000000 -0.382064312 1 -0.754040606 0.000000000 0.190990616 ENDCART ATOMLABELS "H1" "O1" "H2" ENDATOMLABELS HESSIAN 13 8 13 1 2 1 2 3 1 ENDHESS BEGINCONSTRAINTS DIST 2 3 0.947000 ENDCONSTRAINTS BEGINPROPIN ENDPROPIN Spartan '04 Semi-Empirical Program: (PC/x86)  Release 121 M001 Memory Used: 30.09 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall Time: 000:00:00.1 Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Dec 17 16:40:21 2006 M001 Run type: Geometry optimization Model: RHF/6-31G* Number of shells: 8 5 S shells 2 SP shells 1 6D shells Number of basis functions: 19 Number of electrons: 10 Number of heavy atoms: 1 Number of hydrogens: 2 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: incore 3.3 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 3 degrees of freedom Hessian from 6-31G* calculation used. ********************************************************** * Optimization is subject to the following Constraints * * (angstroms and degrees) * * * * Distance 2 3 set to 0.94700 * * currently 0.94700 * * * ********************************************************** Max. Max. Neg. Cycle Energy Grad. Dist. Eigen 1 -76.0107464 0.00029 0.00019 ** Final Values for requested Constraints ** Distance 2 3 is 0.946998 Angstroms M001 E(HF) = -76.0107464 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:00.1 Fast HF Program Wall Time: 000:00:00.1 Spartan '04 Semi-Empirical Program: (PC/x86) Release 121 Semi-empirical Property Calculation M001 Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A -8.530 Memory Used: 31.03 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall Time: 000:00:00.1 Spartan '04 Properties Program: (PC/x86) Release 121 Reason for exit: Successful completion Properties Program CPU Time : 000:00:00.3 Properties Program Wall Time: 000:00:00.3 Spartan '04 build 121 (Nov 14 2003) Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: J. Kong, C.A. White, A.I. Krylov, C.D. SherriSpartan '04 Fast HF Program: (PC/x86) Release 121 M001 3 19 8 19 0 1 19 0 RHF 6-31G* XOPT C1 GEOMETRY 1 1.4251358 0.0000000 0.3610764 8 -0.0002056 0.0000000 -0.7219969 1 -1.4249301 0.0000000 0.3609199 BASIS 0 3 1 1 0 0 1 4 1 0 0 6 5 2 0 1 3 11 2 0 1 1 14 2 0 2 1 15 2 0 0 3 16 3 0 0 1 19 3 0 1.8731138879D+01 2.1493546164D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.8253945689D+00 3.6457122671D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.4012176356D-01 4.1505146007D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6127775557D-01 1.8138064646D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.4846718750D+03 8.3173527525D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 8.2523492432D+02 1.5308185090D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.8804695129D+02 2.4771492304D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.2964500427D+01 3.2562804313D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6897569656D+01 2.7928932491D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.7996354103D+00 9.5493776464D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.5539616208D+01 -6.1793369143D-01 3.1169458332D+00 0.0000000000D+00 0.0000000000D+00 3.5999336362D+00 -2.7572101668D-01 2.4014372580D+00 0.0000000000D+00 0.0000000000D+00 1.0137617010D+00 8.1420757788D-01 1.0543604052D+00 0.0000000000D+00 0.0000000000D+00 2.7000580713D-01 2.6695614415D-01 2.7743194647D-01 0.0000000000D+00 0.0000000000D+00 8.0000001192D-01 0.0000000000D+00 0.0000000000D+00 1.1138249571D+00 0.0000000000D+00 1.8731138879D+01 2.1493546164D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.8253945689D+00 3.6457122671D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.4012176356D-01 4.1505146007D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6127775557D-01 1.8138064646D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 ENERGY -7.6010746414D+01 0.0000000000D+00 WAVEFUNC 6-31G* -2.0557823970D+01 -1.3461914448D+00 -7.1442301574D-01 -5.7076120545D-01 -4.9820861516D-01 2.1306035636D-01 3.0691300872D-01 1.0319299068D+00 1.1334005790D+00 1.1680366154D+00 1.1785147704D+00 1.3852016772D+00 1.4310987400D+00 2.0206208032D+00 2.0305079853D+00 2.0672427642D+00 2.6358773766D+00 2.9661122033D+00 3.9778592526D+00 -3.2435749404D-04 2.0552527773D-04 -9.9462241100D-01 -2.1173010133D-02 1.6563554571D-07 0.0000000000D+00 -1.3372355463D-03 -4.1486511305D-03 1.0472083367D-07 0.0000000000D+00 4.6009926165D-04 4.2109984529D-03 3.9436587774D-03 4.0886179811D-03 0.0000000000D+00 2.3675948929D-07 0.0000000000D+00 -3.2398620054D-04 2.0543558552D-04 -1.3300532525D-01 -1.7273884708D-03 2.0953204303D-01 -4.7576058406D-01 7.0486994021D-05 0.0000000000D+00 -9.4758974114D-02 -4.3525962619D-01 5.8696992191D-06 0.0000000000D+00 -4.9783676650D-02 -2.6949500040D-02 1.0297084893D-03 -2.1303573793D-02 0.0000000000D+00 8.7082302347D-06 0.0000000000D+00 -1.3311510637D-01 -1.7163444426D-03 -2.3244892075D-01 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3.8152438519D-05 -4.7218614803D-05 1.0403747675D+00 0.0000000000D+00 -8.3163674763D-05 -1.1680835473D-04 -1.5411275843D+00 0.0000000000D+00 -2.4449022113D-04 2.7199913348D-04 -1.7019663551D-04 1.9279186670D-05 0.0000000000D+00 -2.6958759680D-02 0.0000000000D+00 1.0907789285D-01 -9.3527591142D-01 3.0064342882D-01 8.1225067163D-01 8.5648701639D-02 1.4440888719D+00 -2.0167553373D-04 0.0000000000D+00 5.0116472261D-01 -3.6390599753D+00 5.1226392003D-04 0.0000000000D+00 -1.1577749956D+00 6.4384817127D-01 2.9352982324D-01 4.0365167382D-01 0.0000000000D+00 6.3327581795D-05 0.0000000000D+00 3.0044279937D-01 8.1355975664D-01 8.0664632467D-02 3.7346091508D-02 7.4865905946D-03 7.8539318147D-02 1.4741924446D-05 0.0000000000D+00 2.7921961769D-03 -2.3419263132D-01 -1.3952377571D-05 0.0000000000D+00 -1.3056977456D-01 -5.6345508956D-01 -3.8583678746D-01 1.0113698055D+00 0.0000000000D+00 1.0847295413D-04 0.0000000000D+00 8.0648590610D-02 3.7388814692D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -1.7028579220D-05 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -1.3955722587D-05 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -9.9999986616D-01 0.0000000000D+00 5.1667986720D-04 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -8.3380800908D-03 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -3.2042880054D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.1724848279D-04 0.0000000000D+00 9.9931750411D-01 0.0000000000D+00 0.0000000000D+00 -8.5979658989D-01 -1.4701458390D-01 -5.8668970853D-02 -4.8333865831D-01 -1.9711081819D-04 0.0000000000D+00 -3.5770362339D-02 1.5956480985D+00 4.6064851007D-04 0.0000000000D+00 7.4191564671D-01 7.7494522710D-01 -1.1311810246D+00 1.7115095125D-02 0.0000000000D+00 7.6612948586D-04 0.0000000000D+00 -8.5884621964D-01 -1.4736455458D-01 9.7588329972D-01 -2.5071234319D-02 -7.6443334099D-05 -3.0096933833D-04 6.1085816747D-03 0.0000000000D+00 1.2871667631D-04 1.8355821772D-03 -8.9984444125D-01 0.0000000000D+00 8.7456246464D-04 5.1575486404D-04 -9.6604203514D-04 1.4286230671D-04 0.0000000000D+00 -1.2956310094D+00 0.0000000000D+00 -9.7789280904D-01 2.4603736056D-02 1.3684030457D-01 -5.5567211848D-01 -4.6702384302D-01 3.1977893489D-01 5.8154536045D-05 0.0000000000D+00 -1.1760905902D-01 3.6505865182D+00 -7.2416739010D-07 0.0000000000D+00 3.1469148079D-01 -1.5350333470D+00 -1.5620101750D+00 -1.5493678646D+00 0.0000000000D+00 1.1410083043D-04 0.0000000000D+00 1.3712958343D-01 -5.5604035591D-01 HESSIAN 6-31G* 9 3.9935303093D-01 1.2951910540D-06 4.8046862843D-04 2.4711720358D-01 -1.1697413721D-06 2.3394972836D-01 -3.7204164855D-01 -3.5041376826D-06 -2.6788554337D-01 7.0315093990D-01 3.3256943961D-07 -2.3800297333D-04 -3.0035741161D-07 -8.9976617751D-07 4.7600599471D-04 -2.0641926593D-01 5.0031095825D-06 -2.5835544438D-01 -7.4436195461D-03 1.2846609345D-06 5.1903420499D-01 -2.7311382236D-02 2.2089466281D-06 2.0768339932D-02 -3.3110929159D-01 5.6719673877D-07 2.1386288535D-01 3.5842067392D-01 -1.6277604941D-06 -2.4246565513D-04 1.4700987838D-06 4.4039038623D-06 -2.3800302144D-04 -6.2877705184D-06 -2.7761433682D-06 4.8046867654D-04 -4.0697938333D-02 -3.8333682104D-06 2.4405716490D-02 2.7532916049D-01 -9.8430352280D-07 -2.6067875975D-01 -2.3463122221D-01 4.8176717346D-06 2.3627304192D-01 PropertyArchive 1Output2#$Molecule007(0#"#"Input  Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 5 BEGIN "HF" "6-31G*" "OPT" "CONSTRAIN" "NOSYMTRY" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE SOLV_SM54_A = -8.529949089 PROP VALUE BE_TIME_MIN = 0.001000000000 PROP VALUE PROP_KEYWORDS = 0.0000000000 PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "C1" PROP VALUE E_KCAL = -47697.47005 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 3.6835631 11.8435891 3.6821817 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 9.1552058 17.8222467 9.1529031 END PROP VALUE CPKVOLUME = 19.20933381 PROP VALUE CPKAREA = 36.13035565 PROP VALUE OVALITY = 1.041629439 PROP VALUE WEIGHT = 18.01500000 PROP VALUE HOMO_N = 5.000000000 PROP VALUE E_HOMO = -0.4982086152 PROP VALUE E_LUMO = 0.2130603564 PROP VALUE TOT_ELECTRONEG = 0.1425741294 PROP VALUE TOT_HARDNESS = 0.3556344858 PROP VALUE LogP_GC = -0.3832000000 PROP VALUE MO_ENERGY 19 BEGIN -20.5578240 -1.3461914 -0.7144230 -0.5707612 -0.4982086 0.2130604 0.3069130 1.0319299 1.1334006 1.1680366 1.1785148 1.3852017 1.4310987 2.0206208 2.0305080 2.0672428 2.6358774 2.9661122 3.9778593 END DIPOLE 0.00038122922 0.00000000 2.1982214 PROP VALUE DIPOLE_VEC 3 BEGIN 0.00038122922 0.00000000 2.1982214 END PROP VALUE DIPOLE_MAG = 2.198221403 PROP VALUE Q_MINUS_MUL = -0.8688240591 PROP VALUE Q_PLUS_MUL = 0.4344225738 MULLIKEN 0.43440148 -0.86882406 0.43442257 PROP VALUE MULCHARGES BYATOM BEGIN 0.4344015 -0.8688241 0.4344226 END PROP VALUE Q_MINUS_NAO = -0.9547549317 PROP VALUE Q_PLUS_NAO = 0.4773998725 NPA 0.47739987 -0.95475493 0.47735506 PROP VALUE NATCHARGES BYATOM BEGIN 0.4773999 -0.9547549 0.4773551 END PROP VALUE CHELP_INFO = 1025.501000 PROP VALUE Q1_POINTS = 12.00000000 PROP VALUE Q1_COORDS 12 3 BEGIN 1.4251358 0.00000000 0.3610764 0.0997944 0.00000000 -0.7219969 -0.1002056 0.00000000 -0.7219969 -0.0002056000 0.1000000 -0.7219969 -0.0002056000 -0.1000000 -0.7219969 -0.0002056000 0.00000000 -0.6219969 -0.0002056000 0.00000000 -0.8219969 -0.057940626 -0.057735026 -0.7797319 0.057529426 0.057735026 -0.7797319 0.057529426 -0.057735026 -0.6642619 -0.057940626 0.057735026 -0.6642619 -1.4249301 0.00000000 0.3609199 END PROP VALUE Q1_CHARGES 12 BEGIN 0.4144350 13.3617684 13.3639518 -13.6014610 -13.5702730 -0.1971445 0.1456259 -0.065520760 -0.038478169 -0.1271200 -0.1001422 0.4143585 END PROP VALUE Q1_RMS = 1.334728724 PROP VALUE Q1_PRMS = 0.09745989380 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN 0.4144350 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.8287935 -0.0005453599 1.7490943E-007 -0.1051951 1.0849267 -1.0895391 0.0046124075 0.0016576652 -0.0007264756 -8.708413E-007 0.4143585 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 END CHELP 0.40984632 -0.81976265 0.40991633 PROP VALUE ESPCHARGES BYATOM BEGIN 0.4098463 -0.8197626 0.4099163 END PROP VALUE CHELP_RMS = 2.862717117 PROP VALUE CHELP_PRMS = 2.862717117 PROP VALUE MOMENT_I_cm 3 BEGIN 28.6729359 14.7071923 9.7210036 END PROP VALUE MOMENT_I 3 BEGIN 0.5879291 1.1462182 1.7341473 END PROP VALUE TOTAL_MASS = 18.01056500 PROP VALUE PROP_TIME_MIN = 0.004 ll, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright 1995 - 2003 ---------------------------------------------------- HF 6-31G* OPT CONSTRAIN NOSYMTRY M001 0 1 1 0.754149087 0.000000000 0.191073326 8 -0.000108799 0.000000000 -0.382064154 1 -0.754040235 0.000000000 0.190990510 ENDCART ATOMLABELS "H1" "O1" "H2" ENDATOMLABELS HESSIAN 13 8 13 1 2 1 2 3 1 ENDHESS BEGINCONSTRAINTS DIST 2 3 0.947000 ENDCONSTRAINTS BEGINPROPIN ENDPROPIN Spartan '04 Semi-Empirical Program: (PC/x86) Release 121 M001 Memory Used: 30.09 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall TOutput'+ Archivez*PropertyArchive 1Output2)*%      !"#$&(F*|+,-./P123456789:;<=>?@ABCDESHIJKLMNOQRTzUVWXxZ[\]^_`abcdefghijklmnpqrstuvwy{~ime: 000:00:00.1 Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Dec 17 16:40:22 2006 M001 Run type: Geometry optimization Model: RHF/6-31G* Number of shells: 8 5 S shells 2 SP shells 1 6D shells Number of basis functions: 19 Number of electrons: 10 Number of heavy atoms: 1 Number of hydrogens: 2 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: incore 3.3 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 3 degrees of freedom Hessian from 6-31G* calculation used. ********************************************************** * Optimization is subject to the following Constraints * * (angstroms and degrees) * * * * Distance 2 3 set to 0.94700 * * currently 0.94700 * * * ********************************************************** Max. Max. Neg. Cycle Energy Grad. Dist. Eigen 1 -76.0107464 0.00029 0.00019 ** Final Values for requested Constraints ** Distance 2 3 is 0.946997 Angstroms M001 E(HF) = -76.0107464 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:00.1 Fast HF Program Wall Time: 000:00:00.1 Spartan '04 Semi-Empirical Program: (PC/x86) Release 121 Semi-empirical Property Calculation M001 Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A -8.530 Memory Used: 31.03 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall Time: 000:00:00.1 Spartan '04 Properties Program: (PC/x86) Release 121 Reason for exit: Successful completion Properties Program CPU Time : 000:00:00.2 Properties Program Wall Time: 000:00:00.2 Spartan '04 build 121 (Nov 14 2003) Spartan '04 Fast HF Program: (PC/x86) Release 121 M001 3 19 8 19 0 1 19 0 RHF 6-31G* XOPT C1 GEOMETRY 1 1.4251351 0.0000000 0.3610762 8 -0.0002056 0.0000000 -0.7219966 1 -1.4249294 0.0000000 0.3609197 BASIS 0 3 1 1 0 0 1 4 1 0 0 6 5 2 0 1 3 11 2 0 1 1 14 2 0 2 1 15 2 0 0 3 16 3 0 0 1 19 3 0 1.8731138879D+01 2.1493546164D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.8253945689D+00 3.6457122671D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.4012176356D-01 4.1505146007D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6127775557D-01 1.8138064646D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.4846718750D+03 8.3173527525D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 8.2523492432D+02 1.5308185090D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.8804695129D+02 2.4771492304D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.2964500427D+01 3.2562804313D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6897569656D+01 2.7928932491D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.7996354103D+00 9.5493776464D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.5539616208D+01 -6.1793369143D-01 3.1169458332D+00 0.0000000000D+00 0.0000000000D+00 3.5999336362D+00 -2.7572101668D-01 2.4014372580D+00 0.0000000000D+00 0.0000000000D+00 1.0137617010D+00 8.1420757788D-01 1.0543604052D+00 0.0000000000D+00 0.0000000000D+00 2.7000580713D-01 2.6695614415D-01 2.7743194647D-01 0.0000000000D+00 0.0000000000D+00 8.0000001192D-01 0.0000000000D+00 0.0000000000D+00 1.1138249571D+00 0.0000000000D+00 1.8731138879D+01 2.1493546164D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.8253945689D+00 3.6457122671D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.4012176356D-01 4.1505146007D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6127775557D-01 1.8138064646D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 ENERGY -7.6010746414D+01 0.0000000000D+00 WAVEFUNC 6-31G* -2.0557823881D+01 -1.3461916881D+00 -7.1442326862D-01 -5.7076129264D-01 -4.9820864937D-01 2.1306045280D-01 3.0691312709D-01 1.0319301045D+00 1.1334006845D+00 1.1680366126D+00 1.1785152691D+00 1.3852018386D+00 1.4310987822D+00 2.0206206841D+00 2.0305078744D+00 2.0672426824D+00 2.6358779506D+00 2.9661130091D+00 3.9778594927D+00 -3.2435715620D-04 2.0552549489D-04 -9.9462241041D-01 -2.1173011574D-02 1.6563601479D-07 0.0000000000D+00 -1.3372358933D-03 -4.1486531298D-03 1.0472170936D-07 0.0000000000D+00 4.6009894283D-04 4.2109989084D-03 3.9436599144D-03 4.0886186503D-03 0.0000000000D+00 2.3676038959D-07 0.0000000000D+00 -3.2398586084D-04 2.0543580301D-04 -1.3300542932D-01 -1.7273751417D-03 2.0953203109D-01 -4.7576057128D-01 7.0487064239D-05 0.0000000000D+00 -9.4759094491D-02 -4.3525941782D-01 5.8696562789D-06 0.0000000000D+00 -4.9783654557D-02 -2.6949505142D-02 1.0297006474D-03 -2.1303591161D-02 0.0000000000D+00 8.7082256788D-06 0.0000000000D+00 -1.3311521054D-01 -1.7163311542D-03 -2.3244897052D-01 -1.0717952532D-01 4.1859146601D-05 -8.1784713870D-05 -5.0893031835D-01 0.0000000000D+00 1.9509467012D-04 -2.0928266500D-04 -3.0381047142D-01 0.0000000000D+00 8.8906556425D-05 -2.6410288352D-06 -1.3840319204D-06 1.1837414510D-05 0.0000000000D+00 -5.0867315374D-02 0.0000000000D+00 2.3252074511D-01 1.0715487605D-01 -1.4007131022D-01 -8.2782427691D-02 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0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -8.3381069653D-03 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -3.2042880044D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.1724995700D-04 0.0000000000D+00 9.9931750346D-01 0.0000000000D+00 0.0000000000D+00 -8.5979752399D-01 -1.4701496743D-01 -5.8669037255D-02 -4.8333859030D-01 -1.9711079198D-04 0.0000000000D+00 -3.5769900677D-02 1.5956498543D+00 4.6064888317D-04 0.0000000000D+00 7.4191632010D-01 7.7494543245D-01 -1.1311812170D+00 1.7115161095D-02 0.0000000000D+00 7.6612952689D-04 0.0000000000D+00 -8.5884715344D-01 -1.4736493812D-01 9.7588424192D-01 -2.5070877256D-02 -7.6443338591D-05 -3.0096866842D-04 6.1079737982D-03 0.0000000000D+00 1.2871748209D-04 1.8355835076D-03 -8.9984531370D-01 0.0000000000D+00 8.7456305641D-04 5.1575500815D-04 -9.6604190300D-04 1.4286272558D-04 0.0000000000D+00 -1.2956315713D+00 0.0000000000D+00 -9.7789375331D-01 2.4603378167D-02 1.3684058695D-01 -5.5567248977D-01 -4.6702389005D-01 3.1977865401D-01 5.8154688494D-05 0.0000000000D+00 -1.1760916847D-01 3.6505876105D+00 -7.2410821685D-07 0.0000000000D+00 3.1469150871D-01 -1.5350336729D+00 -1.5620102251D+00 -1.5493680759D+00 0.0000000000D+00 1.1410094944D-04 0.0000000000D+00 1.3712986607D-01 -5.5604072741D-01 HESSIAN 6-31G* 9 3.9935340685D-01 1.2951922732D-06 4.8046908071D-04 2.4711743620D-01 -1.1697424732D-06 2.3394994858D-01 -3.7204199876D-01 -3.5041409811D-06 -2.6788579554D-01 7.0315160179D-01 3.3256975267D-07 -2.3800319737D-04 -3.0035769434D-07 -8.9976702448D-07 4.7600644279D-04 -2.0641946024D-01 5.0031142920D-06 -2.5835568758D-01 -7.4436265530D-03 1.2846621438D-06 5.1903469357D-01 -2.7311407945D-02 2.2089487074D-06 2.0768359482D-02 -3.3110960327D-01 5.6719727269D-07 2.1386308666D-01 3.5842101131D-01 -1.6277620263D-06 -2.4246588337D-04 1.4701001676D-06 4.4039080078D-06 -2.3800324548D-04 -6.2877764372D-06 -2.7761459814D-06 4.8046912882D-04 -4.0697976643D-02 -3.8333718188D-06 2.4405739464D-02 2.7532941966D-01 -9.8430444935D-07 -2.6067900513D-01 -2.3463144307D-01 4.8176762696D-06 2.3627326433D-01 Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 5 BEGIN "HF" "6-31G*" "OPT" "CONSTRAIN" "NOSYMTRY" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE SOLV_SM54_A = -8.529937791 PROP VALUE BE_TIME_MIN = 0.001000000000 PROP VALUE PROP_KEYWORDS = 0.0000000000 PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "C1" PROP VALUE E_KCAL = -47697.47005 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 3.6835611 11.8435890 3.6821796 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 9.1552024 17.8222466 9.1528997 END PROP VALUE CPKVOLUME = 19.20932970 PROP VALUE CPKAREA = 36.13034876 PROP VALUE OVALITY = 1.041629389 PROP VALUE WEIGHT = 18.01500000 PROP VALUE HOMO_N = 5.000000000 PROP VALUE E_HOMO = -0.4982086494 PROP VALUE E_LUMO = 0.2130604528 PROP VALUE TOT_ELECTRONEG = 0.1425740983 PROP VALUE TOT_HARDNESS = 0.3556345511 PROP VALUE LogP_GC = -0.3832000000 PROP VALUE MO_ENERGY 19 BEGIN -20.5578239 -1.3461917 -0.7144233 -0.5707613 -0.4982086 0.2130605 0.3069131 1.0319301 1.1334007 1.1680366 1.1785153 1.3852018 1.4310988 2.0206207 2.0305079 2.0672427 2.6358780 2.9661130 3.9778595 END DIPOLE 0.00038122959 0.00000000 2.1982210 PROP VALUE DIPOLE_VEC 3 BEGIN 0.00038122959 0.00000000 2.1982210 END PROP VALUE DIPOLE_MAG = 2.198221022 PROP VALUE Q_MINUS_MUL = -0.8688240697 PROP VALUE Q_PLUS_MUL = 0.4344225790 MULLIKEN 0.43440149 -0.86882407 0.43442258 PROP VALUE MULCHARGES BYATOM BEGIN 0.4344015 -0.8688241 0.4344226 END PROP VALUE Q_MINUS_NAO = -0.9547547317 PROP VALUE Q_PLUS_NAO = 0.4773997726 NPA 0.47739977 -0.95475473 0.47735496 PROP VALUE NATCHARGES BYATOM BEGIN 0.4773998 -0.9547547 0.4773550 END PROP VALUE CHELP_INFO = 1025.501000 PROP VALUE Q1_POINTS = 12.00000000 PROP VALUE Q1_COORDS 12 3 BEGIN 1.4251351 0.00000000 0.3610762 0.0997944 0.00000000 -0.7219966 -0.1002056 0.00000000 -0.7219966 -0.0002056000 0.1000000 -0.7219966 -0.0002056000 -0.1000000 -0.7219966 -0.0002056000 0.00000000 -0.6219966 -0.0002056000 0.00000000 -0.8219966 -0.057940626 -0.057735026 -0.7797316 0.057529426 0.057735026 -0.7797316 0.057529426 -0.057735026 -0.6642616 -0.057940626 0.057735026 -0.6642616 -1.4249294 0.00000000 0.3609197 END PROP VALUE Q1_CHARGES 12 BEGIN 0.4144349 13.3617807 13.3639641 -13.6014747 -13.5702867 -0.1971409 0.1456252 -0.065520825 -0.038478217 -0.1271200 -0.1001421 0.4143584 END PROP VALUE Q1_RMS = 1.334728535 PROP VALUE Q1_PRMS = 0.09746024533 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN 0.4144349 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.8287933 -0.0005453603 1.7490833E-007 -0.1051940 1.0849277 -1.0895402 0.0046125222 0.0016576614 -0.0007264761 -8.708467E-007 0.4143584 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 END CHELP 0.40984642 -0.81976285 0.40991643 PROP VALUE ESPCHARGES BYATOM BEGIN 0.4098464 -0.8197629 0.4099164 END PROP VALUE CHELP_RMS = 2.862716826 PROP VALUE CHELP_PRMS = 2.862716826 PROP VALUE MOMENT_I_cm 3 BEGIN 28.6729623 14.7072068 9.7210129 END PROP VALUE MOMENT_I 3 BEGIN 0.5879285 1.1462171 1.7341456 END PROP VALUE TOTAL_MASS = 18.01056500 PROP VALUE PROP_TIME_MIN = 0.004 Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: J. Kong, C.A. White, A.I. Krylov, C.D. Sherrill, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright 1995 - 2003 ---------------------------------------------------- Molecule008&2.#"#"Input Output-1 Archive0z* HF 6-31G* OPT CONSTRAIN NOSYMTRY M001 0 1 1 0.754148717 0.000000000 0.191073220 8 -0.000108799 0.000000000 -0.382063995 1 -0.754039865 0.000000000 0.190990404 ENDCART ATOMLABELS "H1" "O1" "H2" ENDATOMLABELS HESSIAN 13 8 13 1 2 1 2 3 1 ENDHESS BEGINCONSTRAINTS DIST 2 3 0.947000 ENDCONSTRAINTS BEGINPROPIN ENDPROPIN Spartan '04 Semi-Empirical Program: (PC/x86)       !"#%&'()*,-./0123456789:;<=>?@ABCDEFGHIJKLMNOPQRSTUVXYZ[\]^_`abcdefgijklmnpqrstuvwxyz{|}~ Release 121 M001 Memory Used: 30.09 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall Time: 000:00:00.1 Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Dec 17 16:40:23 2006 M001 Run type: Geometry optimization Model: RHF/6-31G* Number of shells: 8 5 S shells 2 SP shells 1 6D shells Number of basis functions: 19 Number of electrons: 10 Number of heavy atoms: 1 Number of hydrogens: 2 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: incore 3.3 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 3 degrees of freedom Hessian from 6-31G* calculation used. ********************************************************** * Optimization is subject to the following Constraints * * (angstroms and degrees) * * * * Distance 2 3 set to 0.94700 * * currently 0.94700 * * * ********************************************************** Max. Max. Neg. Cycle Energy Grad. Dist. Eigen 1 -76.0107464 0.00029 0.00019 ** Final Values for requested Constraints ** Distance 2 3 is 0.946997 Angstroms M001 E(HF) = -76.0107464 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:00.1 Fast HF Program Wall Time: 000:00:00.1 Spartan '04 Semi-Empirical Program: (PC/x86) Release 121 Semi-empirical Property Calculation M001 Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A -8.530 Memory Used: 31.03 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall Time: 000:00:00.1 Spartan '04 Properties Program: (PC/x86) Release 121 Reason for exit: Successful completion Properties Program CPU Time : 000:00:00.2 Properties Program Wall Time: 000:00:00.2 Spartan '04 build 121 (Nov 14 2003) Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: J. Kong, C.A. White, A.I. Krylov, C.D. SherriSpartan '04 Fast HF Program: (PC/x86) Release 121 M001 3 19 8 19 0 1 19 0 RHF 6-31G* XOPT C1 GEOMETRY 1 1.4251344 0.0000000 0.3610760 8 -0.0002056 0.0000000 -0.7219963 1 -1.4249287 0.0000000 0.3609195 BASIS 0 3 1 1 0 0 1 4 1 0 0 6 5 2 0 1 3 11 2 0 1 1 14 2 0 2 1 15 2 0 0 3 16 3 0 0 1 19 3 0 1.8731138879D+01 2.1493546164D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.8253945689D+00 3.6457122671D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.4012176356D-01 4.1505146007D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6127775557D-01 1.8138064646D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.4846718750D+03 8.3173527525D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 8.2523492432D+02 1.5308185090D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.8804695129D+02 2.4771492304D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.2964500427D+01 3.2562804313D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6897569656D+01 2.7928932491D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.7996354103D+00 9.5493776464D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.5539616208D+01 -6.1793369143D-01 3.1169458332D+00 0.0000000000D+00 0.0000000000D+00 3.5999336362D+00 -2.7572101668D-01 2.4014372580D+00 0.0000000000D+00 0.0000000000D+00 1.0137617010D+00 8.1420757788D-01 1.0543604052D+00 0.0000000000D+00 0.0000000000D+00 2.7000580713D-01 2.6695614415D-01 2.7743194647D-01 0.0000000000D+00 0.0000000000D+00 8.0000001192D-01 0.0000000000D+00 0.0000000000D+00 1.1138249571D+00 0.0000000000D+00 1.8731138879D+01 2.1493546164D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.8253945689D+00 3.6457122671D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.4012176356D-01 4.1505146007D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6127775557D-01 1.8138064646D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 ENERGY -7.6010746414D+01 0.0000000000D+00 WAVEFUNC 6-31G* -2.0557823793D+01 -1.3461919314D+00 -7.1442352150D-01 -5.7076137982D-01 -4.9820868358D-01 2.1306054924D-01 3.0691324545D-01 1.0319303023D+00 1.1334007900D+00 1.1680366097D+00 1.1785157677D+00 1.3852019999D+00 1.4310988245D+00 2.0206205651D+00 2.0305077634D+00 2.0672426007D+00 2.6358785246D+00 2.9661138149D+00 3.9778597328D+00 -3.2435681834D-04 2.0552571206D-04 -9.9462240981D-01 -2.1173013015D-02 1.6563648602D-07 0.0000000000D+00 -1.3372362402D-03 -4.1486551292D-03 1.0472257705D-07 0.0000000000D+00 4.6009862401D-04 4.2109993640D-03 3.9436610514D-03 4.0886193195D-03 0.0000000000D+00 2.3676128968D-07 0.0000000000D+00 -3.2398552115D-04 2.0543602050D-04 -1.3300553339D-01 -1.7273618125D-03 2.0953201915D-01 -4.7576055850D-01 7.0487134455D-05 0.0000000000D+00 -9.4759214868D-02 -4.3525920945D-01 5.8696133345D-06 0.0000000000D+00 -4.9783632464D-02 -2.6949510243D-02 1.0296928057D-03 -2.1303608528D-02 0.0000000000D+00 8.7082211185D-06 0.0000000000D+00 -1.3311531471D-01 -1.7163178657D-03 -2.3244902029D-01 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9.3483504694D-01 3.8153109446D-05 -4.7213155093D-05 1.0403749914D+00 0.0000000000D+00 -8.3163988225D-05 -1.1682647150D-04 -1.5411273211D+00 0.0000000000D+00 -2.4449635152D-04 2.7200344206D-04 -1.7019674077D-04 1.9280912259D-05 0.0000000000D+00 -2.6959691121D-02 0.0000000000D+00 1.0907913074D-01 -9.3527787136D-01 3.0064303063D-01 8.1225237962D-01 8.5648750240D-02 1.4440902300D+00 -2.0168043713D-04 0.0000000000D+00 5.0116395555D-01 -3.6390647414D+00 5.1227077279D-04 0.0000000000D+00 -1.1577748585D+00 6.4384823506D-01 2.9353028802D-01 4.0365187842D-01 0.0000000000D+00 6.3328142761D-05 0.0000000000D+00 3.0044239927D-01 8.1356147562D-01 -8.0664812644D-02 -3.7346200187D-02 -7.4866058270D-03 -7.8539361220D-02 -1.4741951828D-05 0.0000000000D+00 -2.7920305323D-03 2.3419311351D-01 1.3952357835D-05 0.0000000000D+00 1.3056991736D-01 5.6345506468D-01 3.8583679443D-01 -1.0113697988D+00 0.0000000000D+00 -1.0847308662D-04 0.0000000000D+00 -8.0648770900D-02 -3.7388923455D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.7028659731D-05 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.3955651995D-05 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 9.9999986616D-01 0.0000000000D+00 -5.1667945373D-04 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 8.3381338397D-03 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 3.2042880033D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -5.1724806962D-04 0.0000000000D+00 -9.9931750280D-01 0.0000000000D+00 0.0000000000D+00 -8.5979845809D-01 -1.4701535096D-01 -5.8669103657D-02 -4.8333852230D-01 -1.9711076577D-04 0.0000000000D+00 -3.5769439014D-02 1.5956516101D+00 4.6064925613D-04 0.0000000000D+00 7.4191699349D-01 7.7494563780D-01 -1.1311814094D+00 1.7115227066D-02 0.0000000000D+00 7.6612956774D-04 0.0000000000D+00 -8.5884808723D-01 -1.4736532167D-01 9.7588518412D-01 -2.5070520192D-02 -7.6443343067D-05 -3.0096799846D-04 6.1073659216D-03 0.0000000000D+00 1.2871828787D-04 1.8355848378D-03 -8.9984618614D-01 0.0000000000D+00 8.7456364808D-04 5.1575515218D-04 -9.6604177069D-04 1.4286314448D-04 0.0000000000D+00 -1.2956321333D+00 0.0000000000D+00 -9.7789469757D-01 2.4603020277D-02 1.3684086932D-01 -5.5567286106D-01 -4.6702393709D-01 3.1977837313D-01 5.8154840959D-05 0.0000000000D+00 -1.1760927793D-01 3.6505887028D+00 -7.2404909786D-07 0.0000000000D+00 3.1469153663D-01 -1.5350339988D+00 -1.5620102753D+00 -1.5493682872D+00 0.0000000000D+00 1.1410106842D-04 0.0000000000D+00 1.3713014871D-01 -5.5604109890D-01 HESSIAN 6-31G* 9 3.9935378277D-01 1.2951934924D-06 4.8046953299D-04 2.4711766882D-01 -1.1697435743D-06 2.3395016880D-01 -3.7204234897D-01 -3.5041442796D-06 -2.6788604771D-01 7.0315226368D-01 3.3257006573D-07 -2.3800342141D-04 -3.0035797707D-07 -8.9976787145D-07 4.7600689087D-04 -2.0641965455D-01 5.0031190015D-06 -2.5835593078D-01 -7.4436335599D-03 1.2846633531D-06 5.1903518215D-01 -2.7311433654D-02 2.2089507867D-06 2.0768379032D-02 -3.3110991495D-01 5.6719780661D-07 2.1386328797D-01 3.5842134870D-01 -1.6277635585D-06 -2.4246611161D-04 1.4701015514D-06 4.4039121533D-06 -2.3800346952D-04 -6.2877823560D-06 -2.7761485947D-06 4.8046958110D-04 -4.0698014953D-02 -3.8333754272D-06 2.4405762438D-02 2.7532967883D-01 -9.8430537590D-07 -2.6067925051D-01 -2.3463166393D-01 4.8176808046D-06 2.3627348674D-01 PropertyArchive G1Output2/0Molecule00984#"0>#"Input $ Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 5 BEGIN "HF" "6-31G*" "OPT" "CONSTRAIN" "NOSYMTRY" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE SOLV_SM54_A = -8.529926493 PROP VALUE BE_TIME_MIN = 0.001000000000 PROP VALUE PROP_KEYWORDS = 0.0000000000 PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "C1" PROP VALUE E_KCAL = -47697.47005 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 3.6835590 11.8435889 3.6821776 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 9.1551991 17.8222465 9.1528964 END PROP VALUE CPKVOLUME = 19.20932558 PROP VALUE CPKAREA = 36.13034187 PROP VALUE OVALITY = 1.041629339 PROP VALUE WEIGHT = 18.01500000 PROP VALUE HOMO_N = 5.000000000 PROP VALUE E_HOMO = -0.4982086836 PROP VALUE E_LUMO = 0.2130605492 PROP VALUE TOT_ELECTRONEG = 0.1425740672 PROP VALUE TOT_HARDNESS = 0.3556346164 PROP VALUE LogP_GC = -0.3832000000 PROP VALUE MO_ENERGY 19 BEGIN -20.5578238 -1.3461919 -0.7144235 -0.5707614 -0.4982087 0.2130605 0.3069132 1.0319303 1.1334008 1.1680366 1.1785158 1.3852020 1.4310988 2.0206206 2.0305078 2.0672426 2.6358785 2.9661138 3.9778597 END DIPOLE 0.00038123000 0.00000000 2.1982206 PROP VALUE DIPOLE_VEC 3 BEGIN 0.00038123000 0.00000000 2.1982206 END PROP VALUE DIPOLE_MAG = 2.198220640 PROP VALUE Q_MINUS_MUL = -0.8688240802 PROP VALUE Q_PLUS_MUL = 0.4344225841 MULLIKEN 0.43440150 -0.86882408 0.43442258 PROP VALUE MULCHARGES BYATOM BEGIN 0.4344015 -0.8688241 0.4344226 END PROP VALUE Q_MINUS_NAO = -0.9547545315 PROP VALUE Q_PLUS_NAO = 0.4773996728 NPA 0.47739967 -0.95475453 0.47735486 PROP VALUE NATCHARGES BYATOM BEGIN 0.4773997 -0.9547545 0.4773549 END PROP VALUE CHELP_INFO = 1025.501000 PROP VALUE Q1_POINTS = 12.00000000 PROP VALUE Q1_COORDS 12 3 BEGIN 1.4251344 0.00000000 0.3610760 0.0997944 0.00000000 -0.7219963 -0.1002056 0.00000000 -0.7219963 -0.0002056000 0.1000000 -0.7219963 -0.0002056000 -0.1000000 -0.7219963 -0.0002056000 0.00000000 -0.6219963 -0.0002056000 0.00000000 -0.8219963 -0.057940626 -0.057735026 -0.7797313 0.057529426 0.057735026 -0.7797313 0.057529426 -0.057735026 -0.6642613 -0.057940626 0.057735026 -0.6642613 -1.4249287 0.00000000 0.3609195 END PROP VALUE Q1_CHARGES 12 BEGIN 0.4144348 13.3617930 13.3639764 -13.6014884 -13.5703003 -0.1971373 0.1456245 -0.065520889 -0.038478266 -0.1271199 -0.1001420 0.4143583 END PROP VALUE Q1_RMS = 1.334728358 PROP VALUE Q1_PRMS = 0.09746059677 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN 0.4144348 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.8287931 -0.0005453605 1.7490723E-007 -0.1051929 1.0849287 -1.0895413 0.0046126370 0.0016576577 -0.0007264765 -8.708514E-007 0.4143583 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 END CHELP 0.40984652 -0.81976306 0.40991653 PROP VALUE ESPCHARGES BYATOM BEGIN 0.4098465 -0.8197631 0.4099165 END PROP VALUE CHELP_RMS = 2.862716539 PROP VALUE CHELP_PRMS = 2.862716539 PROP VALUE MOMENT_I_cm 3 BEGIN 28.6729888 14.7072212 9.7210223 END PROP VALUE MOMENT_I 3 BEGIN 0.5879280 1.1462160 1.7341440 END PROP VALUE TOTAL_MASS = 18.01056500 PROP VALUE PROP_TIME_MIN = 0.004 ll, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright 1995 - 2003 ---------------------------------------------------- HF 6-31G* OPT CONSTRAIN NOSYMTRY M001 0 1 1 0.754148346 0.000000000 0.191073114 8 -0.000108799 0.000000000 -0.382063836 1 -0.754039495 0.000000000 0.190990298 ENDCART ATOMLABELS "H1" "O1" "H2" ENDATOMLABELS HESSIAN 13 8 13 1 2 1 2 3 1 ENDHESS BEGINCONSTRAINTS DIST 2 3 0.947000 ENDCONSTRAINTS BEGINPROPIN ENDPROPIN Spartan '04 Semi-Empirical Program: (PC/x86) Release 121 M001 Memory Used: 30.09 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall TOutput37+ ArchiveYz*PropertyArchive o1Output256Wime: 000:00:00.1 Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Dec 17 16:40:23 2006 M001 Run type: Geometry optimization Model: RHF/6-31G* Number of shells: 8 5 S shells 2 SP shells 1 6D shells Number of basis functions: 19 Number of electrons: 10 Number of heavy atoms: 1 Number of hydrogens: 2 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: incore 3.3 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 3 degrees of freedom Hessian from 6-31G* calculation used. ********************************************************** * Optimization is subject to the following Constraints * * (angstroms and degrees) * * * * Distance 2 3 set to 0.94700 * * currently 0.94700 * * * ********************************************************** Max. Max. Neg. Cycle Energy Grad. Dist. Eigen 1 -76.0107464 0.00029 0.00019 ** Final Values for requested Constraints ** Distance 2 3 is 0.946997 Angstroms M001 E(HF) = -76.0107464 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:00.1 Fast HF Program Wall Time: 000:00:00.1 Spartan '04 Semi-Empirical Program: (PC/x86) Release 121 Semi-empirical Property Calculation M001 Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A -8.530 Memory Used: 31.03 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall Time: 000:00:00.1 Spartan '04 Properties Program: (PC/x86) Release 121 Reason for exit: Successful completion Properties Program CPU Time : 000:00:00.2 Properties Program Wall Time: 000:00:00.2 Spartan '04 build 121 (Nov 14 2003) Spartan '04 Fast HF Program: (PC/x86) Release 121 M001 3 19 8 19 0 1 19 0 RHF 6-31G* XOPT C1 GEOMETRY 1 1.4251337 0.0000000 0.3610758 8 -0.0002056 0.0000000 -0.7219960 1 -1.4249280 0.0000000 0.3609193 BASIS 0 3 1 1 0 0 1 4 1 0 0 6 5 2 0 1 3 11 2 0 1 1 14 2 0 2 1 15 2 0 0 3 16 3 0 0 1 19 3 0 1.8731138879D+01 2.1493546164D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.8253945689D+00 3.6457122671D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.4012176356D-01 4.1505146007D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6127775557D-01 1.8138064646D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.4846718750D+03 8.3173527525D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 8.2523492432D+02 1.5308185090D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.8804695129D+02 2.4771492304D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.2964500427D+01 3.2562804313D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6897569656D+01 2.7928932491D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.7996354103D+00 9.5493776464D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.5539616208D+01 -6.1793369143D-01 3.1169458332D+00 0.0000000000D+00 0.0000000000D+00 3.5999336362D+00 -2.7572101668D-01 2.4014372580D+00 0.0000000000D+00 0.0000000000D+00 1.0137617010D+00 8.1420757788D-01 1.0543604052D+00 0.0000000000D+00 0.0000000000D+00 2.7000580713D-01 2.6695614415D-01 2.7743194647D-01 0.0000000000D+00 0.0000000000D+00 8.0000001192D-01 0.0000000000D+00 0.0000000000D+00 1.1138249571D+00 0.0000000000D+00 1.8731138879D+01 2.1493546164D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.8253945689D+00 3.6457122671D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.4012176356D-01 4.1505146007D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6127775557D-01 1.8138064646D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 ENERGY -7.6010746413D+01 0.0000000000D+00 WAVEFUNC 6-31G* -2.0557823705D+01 -1.3461921746D+00 -7.1442377437D-01 -5.7076146701D-01 -4.9820871780D-01 2.1306064568D-01 3.0691336381D-01 1.0319305000D+00 1.1334008954D+00 1.1680366069D+00 1.1785162664D+00 1.3852021613D+00 1.4310988668D+00 2.0206204461D+00 2.0305076525D+00 2.0672425189D+00 2.6358790987D+00 2.9661146208D+00 3.9778599729D+00 -3.2435648050D-04 2.0552592925D-04 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0.0000000000D+00 -8.3381607142D-03 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -3.2042880022D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.1724786296D-04 0.0000000000D+00 9.9931750215D-01 0.0000000000D+00 0.0000000000D+00 -8.5979939219D-01 -1.4701573449D-01 -5.8669170058D-02 -4.8333845429D-01 -1.9711073955D-04 0.0000000000D+00 -3.5768977349D-02 1.5956533659D+00 4.6064962919D-04 0.0000000000D+00 7.4191766688D-01 7.7494584315D-01 -1.1311816019D+00 1.7115293037D-02 0.0000000000D+00 7.6612960874D-04 0.0000000000D+00 -8.5884902103D-01 -1.4736570521D-01 9.7588612632D-01 -2.5070163127D-02 -7.6443347560D-05 -3.0096732853D-04 6.1067580428D-03 0.0000000000D+00 1.2871909364D-04 1.8355861683D-03 -8.9984705858D-01 0.0000000000D+00 8.7456423983D-04 5.1575529627D-04 -9.6604163853D-04 1.4286356334D-04 0.0000000000D+00 -1.2956326952D+00 0.0000000000D+00 -9.7789564184D-01 2.4602662387D-02 1.3684115170D-01 -5.5567323234D-01 -4.6702398413D-01 3.1977809225D-01 5.8154993417D-05 0.0000000000D+00 -1.1760938739D-01 3.6505897952D+00 -7.2398991913D-07 0.0000000000D+00 3.1469156456D-01 -1.5350343248D+00 -1.5620103254D+00 -1.5493684985D+00 0.0000000000D+00 1.1410118744D-04 0.0000000000D+00 1.3713043134D-01 -5.5604147039D-01 HESSIAN 6-31G* 9 3.9935415869D-01 1.2951947116D-06 4.8046998527D-04 2.4711790144D-01 -1.1697446754D-06 2.3395038902D-01 -3.7204269918D-01 -3.5041475781D-06 -2.6788629988D-01 7.0315292557D-01 3.3257037879D-07 -2.3800364545D-04 -3.0035825980D-07 -8.9976871842D-07 4.7600733895D-04 -2.0641984886D-01 5.0031237111D-06 -2.5835617398D-01 -7.4436405668D-03 1.2846645624D-06 5.1903567073D-01 -2.7311459363D-02 2.2089528660D-06 2.0768398582D-02 -3.3111022663D-01 5.6719834053D-07 2.1386348928D-01 3.5842168609D-01 -1.6277650908D-06 -2.4246633985D-04 1.4701029352D-06 4.4039162988D-06 -2.3800369356D-04 -6.2877882748D-06 -2.7761512080D-06 4.8047003338D-04 -4.0698053263D-02 -3.8333790356D-06 2.4405785412D-02 2.7532993800D-01 -9.8430630245D-07 -2.6067949589D-01 -2.3463188479D-01 4.8176853396D-06 2.3627370915D-01 Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 5 BEGIN "HF" "6-31G*" "OPT" "CONSTRAIN" "NOSYMTRY" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE BE_TIME_MIN = 0.001000000000 PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE SOLV_SM54_A = -8.529915195 PROP VALUE BE_TIME_MIN = 0.001000000000 PROP VALUE PROP_KEYWORDS = 0.0000000000 PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "C1" PROP VALUE E_KCAL = -47697.47005 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 3.6835570 11.8435889 3.6821756 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 9.1551957 17.8222463 9.1528930 END PROP VALUE CPKVOLUME = 19.20932146 PROP VALUE CPKAREA = 36.13033498 PROP VALUE OVALITY = 1.041629289 PROP VALUE WEIGHT = 18.01500000 PROP VALUE HOMO_N = 5.000000000 PROP VALUE E_HOMO = -0.4982087178 PROP VALUE E_LUMO = 0.2130606457 PROP VALUE TOT_ELECTRONEG = 0.1425740361 PROP VALUE TOT_HARDNESS = 0.3556346817 PROP VALUE LogP_GC = -0.3832000000 PROP VALUE MO_ENERGY 19 BEGIN -20.5578237 -1.3461922 -0.7144238 -0.5707615 -0.4982087 0.2130606 0.3069134 1.0319305 1.1334009 1.1680366 1.1785163 1.3852022 1.4310989 2.0206204 2.0305077 2.0672425 2.6358791 2.9661146 3.9778600 END DIPOLE 0.00038123023 0.00000000 2.1982202 PROP VALUE DIPOLE_VEC 3 BEGIN 0.00038123023 0.00000000 2.1982202 END PROP VALUE DIPOLE_MAG = 2.198220258 PROP VALUE Q_MINUS_MUL = -0.8688240907 PROP VALUE Q_PLUS_MUL = 0.4344225892 MULLIKEN 0.43440150 -0.86882409 0.43442259 PROP VALUE MULCHARGES BYATOM BEGIN 0.4344015 -0.8688241 0.4344226 END PROP VALUE Q_MINUS_NAO = -0.9547543314 PROP VALUE Q_PLUS_NAO = 0.4773995728 NPA 0.47739957 -0.95475433 0.47735476 PROP VALUE NATCHARGES BYATOM BEGIN 0.4773996 -0.9547543 0.4773548 END PROP VALUE CHELP_INFO = 1025.501000 PROP VALUE Q1_POINTS = 12.00000000 PROP VALUE Q1_COORDS 12 3 BEGIN 1.4251337 0.00000000 0.3610758 0.0997944 0.00000000 -0.7219960 -0.1002056 0.00000000 -0.7219960 -0.0002056000 0.1000000 -0.7219960 -0.0002056000 -0.1000000 -0.7219960 -0.0002056000 0.00000000 -0.6219960 -0.0002056000 0.00000000 -0.8219960 -0.057940626 -0.057735026 -0.7797310 0.057529426 0.057735026 -0.7797310 0.057529426 -0.057735026 -0.6642610 -0.057940626 0.057735026 -0.6642610 -1.4249280 0.00000000 0.3609193 END PROP VALUE Q1_CHARGES 12 BEGIN 0.4144347 13.3618053 13.3639887 -13.6015021 -13.5703140 -0.1971337 0.1456238 -0.065520954 -0.038478313 -0.1271198 -0.1001419 0.4143582 END PROP VALUE Q1_RMS = 1.334728179 PROP VALUE Q1_PRMS = 0.09746094824 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN 0.4144347 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.8287929 -0.0005453609 1.7490613E-007 -0.1051917 1.0849297 -1.0895424 0.0046127517 0.0016576539 -0.0007264770 -8.708570E-007 0.4143582 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 END CHELP 0.40984662 -0.81976326 0.40991663 PROP VALUE ESPCHARGES BYATOM BEGIN 0.4098466 -0.8197633 0.4099166 END PROP VALUE CHELP_RMS = 2.862716252 PROP VALUE CHELP_PRMS = 2.862716252 PROP VALUE MOMENT_I_cm 3 BEGIN 28.6730153 14.7072357 9.7210317 END PROP VALUE MOMENT_I 3 BEGIN 0.5879274 1.1462149 1.7341423 END PROP VALUE TOTAL_MASS = 18.01056500 PROP VALUE PROP_TIME_MIN = 0.004 Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: J. Kong, C.A. White, A.I. Krylov, C.D. Sherrill, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright 1995 - 2003 ---------------------------------------------------- Molecule010:0>#"0>#"Input hOutput9=o Archivez* HF 6-31G* OPT CONSTRAIN NOSYMTRY M001 0 1 1 0.754147976 0.000000000 0.191073009 8 -0.000108799 0.000000000 -0.382063677 1 -0.754039124 0.000000000 0.190990192 ENDCART ATOMLABELS "H1" "O1" "H2" ENDATOMLABELS HESSIAN 13 8 13 1 2 1 2 3 1 ENDHESS BEGINCONSTRAINTS DIST 2 3 0.947000 ENDCONSTRAINTS BEGINPROPIN ENDPROPIN Spartan '04 Semi-Empirical Program: (PC/x86)  Release 121 M001 Memory Used: 30.09 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall Time: 000:00:00.1 Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Dec 17 16:40:24 2006 M001 Run type: Geometry optimization Model: RHF/6-31G* Number of shells: 8 5 S shells 2 SP shells 1 6D shells Number of basis functions: 19 Number of electrons: 10 Number of heavy atoms: 1 Number of hydrogens: 2 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: incore 3.3 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 3 degrees of freedom Hessian from 6-31G* calculation used. ********************************************************** * Optimization is subject to the following Constraints * * (angstroms and degrees) * * * * Distance 2 3 set to 0.94700 * * currently 0.94700 * * * ********************************************************** Max. Max. Neg. Cycle Energy Grad. Dist. Eigen 1 -76.0107464 0.00029 0.00019 ** Final Values for requested Constraints ** Distance 2 3 is 0.946996 Angstroms M001 E(HF) = -76.0107464 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:00.1 Fast HF Program Wall Time: 000:00:00.1 Spartan '04 Semi-Empirical Program: (PC/x86) Release 121 Semi-empirical Property Calculation M001 Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A -8.530 Memory Used: 31.03 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall Time: 000:00:00.1 Spartan '04 Properties Program: (PC/x86) Release 121 Reason for exit: Successful completion Properties Program CPU Time : 000:00:00.2 Properties Program Wall Time: 000:00:00.2 Spartan '04 build 121 (Nov 14 2003) Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: J. Kong, C.A. White, A.I. Krylov, C.D. SherriSpartan '04 Fast HF Program: (PC/x86) Release 121 M001 3 19 8 19 0 1 19 0 RHF 6-31G* XOPT C1 GEOMETRY 1 1.4251330 0.0000000 0.3610756 8 -0.0002056 0.0000000 -0.7219957 1 -1.4249273 0.0000000 0.3609191 BASIS 0 3 1 1 0 0 1 4 1 0 0 6 5 2 0 1 3 11 2 0 1 1 14 2 0 2 1 15 2 0 0 3 16 3 0 0 1 19 3 0 1.8731138879D+01 2.1493546164D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.8253945689D+00 3.6457122671D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.4012176356D-01 4.1505146007D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6127775557D-01 1.8138064646D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.4846718750D+03 8.3173527525D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 8.2523492432D+02 1.5308185090D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.8804695129D+02 2.4771492304D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.2964500427D+01 3.2562804313D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6897569656D+01 2.7928932491D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.7996354103D+00 9.5493776464D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.5539616208D+01 -6.1793369143D-01 3.1169458332D+00 0.0000000000D+00 0.0000000000D+00 3.5999336362D+00 -2.7572101668D-01 2.4014372580D+00 0.0000000000D+00 0.0000000000D+00 1.0137617010D+00 8.1420757788D-01 1.0543604052D+00 0.0000000000D+00 0.0000000000D+00 2.7000580713D-01 2.6695614415D-01 2.7743194647D-01 0.0000000000D+00 0.0000000000D+00 8.0000001192D-01 0.0000000000D+00 0.0000000000D+00 1.1138249571D+00 0.0000000000D+00 1.8731138879D+01 2.1493546164D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.8253945689D+00 3.6457122671D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.4012176356D-01 4.1505146007D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.6127775557D-01 1.8138064646D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 ENERGY -7.6010746413D+01 0.0000000000D+00 WAVEFUNC 6-31G* -2.0557823617D+01 -1.3461924179D+00 -7.1442402724D-01 -5.7076155419D-01 -4.9820875201D-01 2.1306074211D-01 3.0691348217D-01 1.0319306977D+00 1.1334010009D+00 1.1680366041D+00 1.1785167650D+00 1.3852023227D+00 1.4310989091D+00 2.0206203270D+00 2.0305075416D+00 2.0672424371D+00 2.6358796727D+00 2.9661154266D+00 3.9778602130D+00 -3.2435614265D-04 2.0552614644D-04 -9.9462240862D-01 -2.1173015897D-02 1.6563742864D-07 0.0000000000D+00 -1.3372369339D-03 -4.1486591280D-03 1.0472431388D-07 0.0000000000D+00 4.6009798627D-04 4.2110002753D-03 3.9436633255D-03 4.0886206580D-03 0.0000000000D+00 2.3676308987D-07 0.0000000000D+00 -3.2398484176D-04 2.0543645552D-04 -1.3300574154D-01 -1.7273351521D-03 2.0953199527D-01 -4.7576053293D-01 7.0487274897D-05 0.0000000000D+00 -9.4759455623D-02 -4.3525879273D-01 5.8695274463D-06 0.0000000000D+00 -4.9783588278D-02 -2.6949520447D-02 1.0296771221D-03 -2.1303643262D-02 0.0000000000D+00 8.7082119993D-06 0.0000000000D+00 -1.3311552304D-01 -1.7162912868D-03 -2.3244911984D-01 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3.8153770721D-05 -4.7207858118D-05 1.0403752153D+00 0.0000000000D+00 -8.3164358276D-05 -1.1684417821D-04 -1.5411270579D+00 0.0000000000D+00 -2.4450235140D-04 2.7200767737D-04 -1.7019687955D-04 1.9282593486D-05 0.0000000000D+00 -2.6960622565D-02 0.0000000000D+00 1.0908036859D-01 -9.3527983139D-01 3.0064263242D-01 8.1225408772D-01 8.5648798841D-02 1.4440915881D+00 -2.0168522316D-04 0.0000000000D+00 5.0116318849D-01 -3.6390695076D+00 5.1227745167D-04 0.0000000000D+00 -1.1577747214D+00 6.4384829885D-01 2.9353075280D-01 4.0365208302D-01 0.0000000000D+00 6.3328700703D-05 0.0000000000D+00 3.0044199917D-01 8.1356319449D-01 8.0664992816D-02 3.7346308866D-02 7.4866210590D-03 7.8539404290D-02 1.4741978032D-05 0.0000000000D+00 2.7918648881D-03 -2.3419359568D-01 -1.3952336380D-05 0.0000000000D+00 -1.3057006015D-01 -5.6345503981D-01 -3.8583680141D-01 1.0113697921D+00 0.0000000000D+00 1.0847321915D-04 0.0000000000D+00 8.0648951185D-02 3.7389032219D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -1.7028740235D-05 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -1.3955581402D-05 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -9.9999986616D-01 0.0000000000D+00 5.1667904015D-04 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -8.3381875887D-03 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -3.2042880011D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.1724765634D-04 0.0000000000D+00 9.9931750149D-01 0.0000000000D+00 0.0000000000D+00 -8.5980032629D-01 -1.4701611802D-01 -5.8669236460D-02 -4.8333838628D-01 -1.9711071334D-04 0.0000000000D+00 -3.5768515682D-02 1.5956551217D+00 4.6065000219D-04 0.0000000000D+00 7.4191834026D-01 7.7494604850D-01 -1.1311817943D+00 1.7115359010D-02 0.0000000000D+00 7.6612964965D-04 0.0000000000D+00 -8.5884995483D-01 -1.4736608876D-01 9.7588706853D-01 -2.5069806062D-02 -7.6443352034D-05 -3.0096665857D-04 6.1061501623D-03 0.0000000000D+00 1.2871989943D-04 1.8355874985D-03 -8.9984793102D-01 0.0000000000D+00 8.7456483152D-04 5.1575544035D-04 -9.6604150625D-04 1.4286398225D-04 0.0000000000D+00 -1.2956332572D+00 0.0000000000D+00 -9.7789658611D-01 2.4602304495D-02 1.3684143408D-01 -5.5567360363D-01 -4.6702403116D-01 3.1977781137D-01 5.8155145876D-05 0.0000000000D+00 -1.1760949684D-01 3.6505908875D+00 -7.2393078267D-07 0.0000000000D+00 3.1469159248D-01 -1.5350346507D+00 -1.5620103756D+00 -1.5493687097D+00 0.0000000000D+00 1.1410130642D-04 0.0000000000D+00 1.3713071398D-01 -5.5604184188D-01 HESSIAN 6-31G* 9 3.9935453461D-01 1.2951959308D-06 4.8047043755D-04 2.4711813406D-01 -1.1697457765D-06 2.3395060924D-01 -3.7204304939D-01 -3.5041508766D-06 -2.6788655205D-01 7.0315358746D-01 3.3257069185D-07 -2.3800386949D-04 -3.0035854253D-07 -8.9976956539D-07 4.7600778703D-04 -2.0642004317D-01 5.0031284207D-06 -2.5835641718D-01 -7.4436475737D-03 1.2846657717D-06 5.1903615931D-01 -2.7311485072D-02 2.2089549453D-06 2.0768418132D-02 -3.3111053831D-01 5.6719887445D-07 2.1386369059D-01 3.5842202348D-01 -1.6277666231D-06 -2.4246656809D-04 1.4701043190D-06 4.4039204443D-06 -2.3800391760D-04 -6.2877941936D-06 -2.7761538213D-06 4.8047048566D-04 -4.0698091573D-02 -3.8333826440D-06 2.4405808386D-02 2.7533019717D-01 -9.8430722900D-07 -2.6067974127D-01 -2.3463210565D-01 4.8176898746D-06 2.3627393156D-01 PropertyArchive 1Output2;< Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 5 BEGIN "HF" "6-31G*" "OPT" "CONSTRAIN" "NOSYMTRY" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE SOLV_SM54_A = -8.529903897 PROP VALUE BE_TIME_MIN = 0.001000000000 PROP VALUE PROP_KEYWORDS = 0.0000000000 PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "C1" PROP VALUE E_KCAL = -47697.47005 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 3.6835550 11.8435888 3.6821735 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 9.1551923 17.8222462 9.1528896 END PROP VALUE CPKVOLUME = 19.20931735 PROP VALUE CPKAREA = 36.13032810 PROP VALUE OVALITY = 1.041629240 PROP VALUE WEIGHT = 18.01500000 PROP VALUE HOMO_N = 5.000000000 PROP VALUE E_HOMO = -0.4982087520 PROP VALUE E_LUMO = 0.2130607421 PROP VALUE TOT_ELECTRONEG = 0.1425740050 PROP VALUE TOT_HARDNESS = 0.3556347471 PROP VALUE LogP_GC = -0.3832000000 PROP VALUE MO_ENERGY 19 BEGIN -20.5578236 -1.3461924 -0.7144240 -0.5707616 -0.4982088 0.2130607 0.3069135 1.0319307 1.1334010 1.1680366 1.1785168 1.3852023 1.4310989 2.0206203 2.0305075 2.0672424 2.6358797 2.9661154 3.9778602 END DIPOLE 0.00038123056 0.00000000 2.1982198 PROP VALUE DIPOLE_VEC 3 BEGIN 0.00038123056 0.00000000 2.1982198 END PROP VALUE DIPOLE_MAG = 2.198219876 PROP VALUE Q_MINUS_MUL = -0.8688241013 PROP VALUE Q_PLUS_MUL = 0.4344225944 MULLIKEN 0.43440151 -0.86882410 0.43442259 PROP VALUE MULCHARGES BYATOM BEGIN 0.4344015 -0.8688241 0.4344226 END PROP VALUE Q_MINUS_NAO = -0.9547541313 PROP VALUE Q_PLUS_NAO = 0.4773994729 NPA 0.47739947 -0.95475413 0.47735466 PROP VALUE NATCHARGES BYATOM BEGIN 0.4773995 -0.9547541 0.4773547 END PROP VALUE CHELP_INFO = 1025.501000 PROP VALUE Q1_POINTS = 12.00000000 PROP VALUE Q1_COORDS 12 3 BEGIN 1.4251330 0.00000000 0.3610756 0.0997944 0.00000000 -0.7219957 -0.1002056 0.00000000 -0.7219957 -0.0002056000 0.1000000 -0.7219957 -0.0002056000 -0.1000000 -0.7219957 -0.0002056000 0.00000000 -0.6219957 -0.0002056000 0.00000000 -0.8219957 -0.057940626 -0.057735026 -0.7797307 0.057529426 0.057735026 -0.7797307 0.057529426 -0.057735026 -0.6642607 -0.057940626 0.057735026 -0.6642607 -1.4249273 0.00000000 0.3609191 END PROP VALUE Q1_CHARGES 12 BEGIN 0.4144346 13.3618176 13.3640010 -13.6015158 -13.5703277 -0.1971301 0.1456231 -0.065521020 -0.038478360 -0.1271197 -0.1001418 0.4143581 END PROP VALUE Q1_RMS = 1.334727991 PROP VALUE Q1_PRMS = 0.09746129977 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN 0.4144346 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.8287928 -0.0005453612 1.7490504E-007 -0.1051906 1.0849307 -1.0895435 0.0046128664 0.0016576501 -0.0007264775 -8.708624E-007 0.4143581 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 END CHELP 0.40984673 -0.81976346 0.40991674 PROP VALUE ESPCHARGES BYATOM BEGIN 0.4098467 -0.8197635 0.4099167 END PROP VALUE CHELP_RMS = 2.862715961 PROP VALUE CHELP_PRMS = 2.862715961 PROP VALUE MOMENT_I_cm 3 BEGIN 28.6730418 14.7072501 9.7210410 END PROP VALUE MOMENT_I 3 BEGIN 0.5879269 1.1462137 1.7341406 END PROP VALUE TOTAL_MASS = 18.01056500 PROP VALUE PROP_TIME_MIN = 0.004 ll, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright 1995 - 2003 ----------------------------------------------------