%nprocshared=64 %mem=500000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.413894.ax3/rwf # wb97xd/gen freq scrf=(cpcm,solvent=methanol) integral=(acc2e=12,grid=ultrafine) Title Card Required 0 1 C -0.44172100 -0.70556100 1.41502700 C -1.64666500 0.11384400 1.81908100 H -1.57105800 1.10649000 1.37100100 H -1.66314300 0.23415900 2.90182700 C -2.95835800 -0.55937300 1.40104200 H -3.06828400 -1.48646100 1.97536400 C -2.62205900 -2.19583400 -0.37706600 H -2.26294200 -2.76615600 0.48604000 C -1.48907000 -2.09543900 -1.41666400 H -1.78280200 -1.32403800 -2.13753100 C -0.13990800 -1.70974600 -0.81007300 C 0.88368600 -1.28594500 -1.84823300 H 0.40818000 -0.61054500 -2.56383500 C 2.01479400 -0.49474100 -1.19231800 H 2.60211100 -0.03954400 -1.98178200 C 1.46606100 0.61643000 -0.33851800 H 0.75871500 1.24006900 -0.86699000 C 1.57510100 0.81199600 1.14949000 H 1.09302200 1.75542900 1.39609100 H 2.62383100 0.86473100 1.43642600 C 0.94161500 -0.32384800 1.95910200 H 1.57607200 -1.20228400 1.89626800 O -0.27134000 -0.56444900 0.00869100 H 0.23593300 -2.55073400 -0.21890700 H -0.60983500 -1.75648900 1.65766300 O -2.98190800 -0.88111400 0.01540100 C -3.85047600 -2.89166700 -0.93903800 H -3.64334500 -3.93084000 -1.19177800 H -4.64344200 -2.87623700 -0.19233400 H -4.20853600 -2.37207900 -1.82999200 C -4.14282200 0.34303700 1.68486200 H -5.07499700 -0.16464800 1.44026000 H -4.16413400 0.62371400 2.73809200 H -4.07042100 1.25242600 1.08709000 O -1.24457600 -3.32630100 -2.06767200 H -1.92741700 -3.48302300 -2.71946400 Cl 0.93124400 0.10394000 3.69535700 H 1.28035900 -2.13140900 -2.40249900 Br 3.29229600 -1.64922600 -0.25963600 O 2.82753500 1.94665200 -0.85886300 C 2.54110300 3.32108800 -0.55550600 H 3.27189100 3.94977100 -1.05881200 H 1.54683100 3.52433100 -0.93899800 H 2.56933400 3.49678400 0.51853400 H 3.69912700 1.71706600 -0.52265400 B -1.31418500 3.12186500 -1.03657400 F -0.66131100 2.25986400 -1.94754800 F -2.66022500 2.76061100 -0.93056800 F -1.20003500 4.44223000 -1.49029200 F -0.68854100 3.00533500 0.22200700 H 0 S 3 1.00 34.061341000 0.60251978000E-02 5.1235746000 0.45021094000E-01 1.1646626000 0.20189726000 S 1 1.00 0.32723041000 1.0000000 S 1 1.00 0.10307241000 1.0000000 P 1 1.00 1.4070000000 1.0000000 P 1 1.00 0.38800000000 1.0000000 P 1 1.00 0.95774129632E-01 1.0000000 D 1 1.00 1.0570000000 1.0000000 **** B 0 S 6 1.00 8564.8660687 0.22837198155E-03 1284.1516263 0.17682576447E-02 292.27871604 0.91407080516E-02 82.775469176 0.36342638989E-01 27.017939269 0.11063458441 9.8149619660 0.23367344321 S 2 1.00 3.9318559059 0.41818777978 1.6595599712 0.22325473798 S 1 1.00 0.35762965239 1.0000000 S 1 1.00 0.14246277496 1.0000000 S 1 1.00 0.60560594768E-01 1.0000000 S 1 1.00 0.31334737069E-01 1.0000000 P 4 1.00 22.453875803 0.50265575179E-02 5.1045058330 0.32801738965E-01 1.4986081344 0.13151230768 0.50927831315 0.33197167769 P 1 1.00 0.18147077798 1.0000000 P 1 1.00 0.64621893904E-01 1.0000000 D 1 1.00 0.66100000000 1.0000000 D 1 1.00 0.19900000000 1.0000000 D 1 1.00 0.59549085820E-01 1.0000000 F 1 1.00 0.49000000000 1.0000000 **** C 0 S 6 1.00 13575.3496820 0.22245814352E-03 2035.2333680 0.17232738252E-02 463.22562359 0.89255715314E-02 131.20019598 0.35727984502E-01 42.853015891 0.11076259931 15.584185766 0.24295627626 S 2 1.00 6.2067138508 0.41440263448 2.5764896527 0.23744968655 S 1 1.00 0.57696339419 1.0000000 S 1 1.00 0.22972831358 1.0000000 S 1 1.00 0.95164440028E-01 1.0000000 S 1 1.00 0.48475401370E-01 1.0000000 P 4 1.00 34.697232244 0.53333657805E-02 7.9582622826 0.35864109092E-01 2.3780826883 0.14215873329 0.81433208183 0.34270471845 P 1 1.00 0.28887547253 1.0000000 P 1 1.00 0.10056823671 1.0000000 D 1 1.00 1.0970000000 1.0000000 D 1 1.00 0.31800000000 1.0000000 D 1 1.00 0.90985336424E-01 1.0000000 F 1 1.00 0.76100000000 1.0000000 **** O 0 S 6 1.00 27032.3826310 0.21726302465E-03 4052.3871392 0.16838662199E-02 922.32722710 0.87395616265E-02 261.24070989 0.35239968808E-01 85.354641351 0.11153519115 31.035035245 0.25588953961 S 2 1.00 12.260860728 0.39768730901 4.9987076005 0.24627849430 S 1 1.00 1.1703108158 1.0000000 S 1 1.00 0.46474740994 1.0000000 S 1 1.00 0.18504536357 1.0000000 S 1 1.00 0.70288026270E-01 1.0000000 P 4 1.00 63.274954801 0.60685103418E-02 14.627049379 0.41912575824E-01 4.4501223456 0.16153841088 1.5275799647 0.35706951311 P 1 1.00 0.52935117943 1.0000000 P 1 1.00 0.17478421270 1.0000000 P 1 1.00 0.51112745706E-01 1.0000000 D 1 1.00 2.3140000000 1.0000000 D 1 1.00 0.64500000000 1.0000000 D 1 1.00 0.14696477366 1.0000000 F 1 1.00 1.4280000000 1.0000000 **** F 0 S 6 1.00 35479.1004410 0.21545014888E-03 5318.4728983 0.16700686527E-02 1210.4810975 0.86733211476E-02 342.85518140 0.35049933175E-01 112.01943181 0.11165320133 40.714740248 0.25988506647 S 2 1.00 16.039678111 0.39422966880 6.5038186740 0.24998238551 S 1 1.00 1.5440477509 1.0000000 S 1 1.00 0.61223452862 1.0000000 S 1 1.00 0.24027979698 1.0000000 S 1 1.00 0.90918446478E-01 1.0000000 P 4 1.00 80.233900483 0.63685999134E-02 18.594010743 0.44303143530E-01 5.6867902653 0.16867248708 1.9511006294 0.36166346255 P 1 1.00 0.66970211298 1.0000000 P 1 1.00 0.21651300410 1.0000000 P 1 1.00 0.59613282472E-01 1.0000000 D 1 1.00 3.1070000000 1.0000000 D 1 1.00 0.85500000000 1.0000000 D 1 1.00 0.18608388111 1.0000000 F 1 1.00 1.9170000000 1.0000000 **** Cl 0 S 7 1.00 69507.9909450 0.54314897497E-03 10426.1568800 0.41990463961E-02 2373.2334061 0.21592141679E-01 671.56420071 0.84598850094E-01 218.41999790 0.24757249724 77.572249714 0.47016930228 28.888815277 0.37436370716 S 3 1.00 127.10527185 0.25182166603E-01 39.339582961 0.10786112456 7.6740679989 -0.27408821574 S 2 1.00 3.8745627630 1.3213875014 1.8385832573 0.68636955368 S 1 1.00 0.50229057542 1.0000000 S 1 1.00 0.17962723420 1.0000000 S 1 1.00 0.61133095854E-01 1.0000000 P 5 1.00 666.50423284 0.23632663836E-02 157.64241690 0.18879300374E-01 50.262520978 0.87206341273E-01 18.536078105 0.25285612970 7.2940532777 0.43507154820 P 1 1.00 2.9433248995 1.0000000 P 1 1.00 1.0404970818 1.0000000 P 1 1.00 0.38456415080 1.0000000 P 1 1.00 0.13069642732 1.0000000 P 1 1.00 0.35381580722E-01 1.0000000 D 1 1.00 4.6100000000 1.0000000 D 1 1.00 1.0110000000 1.0000000 D 1 1.00 0.33900000000 1.0000000 D 1 1.00 0.99601358790E-01 1.0000000 F 1 1.00 0.70600000000 1.0000000 **** Br 0 S 8 1.00 565073.2525600 0.23660314690E-03 84701.7231790 0.18348332508E-02 19276.2719000 0.95465849860E-02 5456.4284576 0.38877142153E-01 1776.9503500 0.12718314231 639.19398276 0.30437662191 248.78823961 0.44490940497 98.678305494 0.24381643058 S 4 1.00 606.07824568 -0.26527158709E-01 188.45598484 -0.12484584809 31.497144506 0.56468683559 13.736008320 0.55555268564 S 2 1.00 21.203212766 -0.24940920493 3.7616420178 0.71213119743 S 1 1.00 1.7735933962 1.0000000 S 1 1.00 0.45197413664 1.0000000 S 1 1.00 0.16613377099 1.0000000 S 1 1.00 0.52769579657E-01 1.0000000 P 6 1.00 3019.6955723 0.24971049798E-02 715.35481126 0.20419267596E-01 229.98328751 0.96897148309E-01 86.167844615 0.28053901252 34.667870802 0.44606390473 14.113870307 0.24410073923 P 4 1.00 57.085653082 -0.21855950710E-01 8.8193845840 0.32707075320 3.9340302872 0.57855229520 1.7998830384 0.33570987698 P 1 1.00 0.66899410512 1.0000000 P 1 1.00 0.27136238231 1.0000000 P 1 1.00 0.10083790243 1.0000000 P 1 1.00 0.29005224647E-01 1.0000000 D 5 1.00 168.85370257 0.89663981988E-02 49.977949919 0.62062059316E-01 18.274913338 0.21474732384 7.2455694631 0.40335336746 2.8562315025 0.42208813080 D 1 1.00 1.0459621144 1.0000000 D 1 1.00 0.56865655000 1.0000000 D 1 1.00 0.22031490000 1.0000000 D 1 1.00 0.75865567476E-01 1.0000000 F 1 1.00 0.57083312000 1.0000000 **** ! Elements References ! -------- ---------- ! Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M.Dolg, H.Stoll, H.Preuss, Theor.Chim.Acta, 1990, 77, 123?141. ! In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563?2569. ! Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113?11123. ! Rb(ecp-28), Cs(ecp-46): T.Leininger, A.Nicklass, W.Kuechle, H.Stoll, M.Dolg, A.Bergner, Chem. Phys. Lett., 1996, 255, 274?280. ! Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360?1366. !