! Ahlrichs VTZ ! Elements References ! -------- ---------- ! H - Kr: A. Schafer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). ! **** H 0 S 3 1.00 34.0613410 0.60251978E-02 5.1235746 0.45021094E-01 1.1646626 0.20189726 S 1 1.00 0.32723041 1.0000000 S 1 1.00 0.10307241 1.0000000 **** He 0 S 3 1.00 98.078321616 0.75803064967E-02 14.764404247 0.54848620937E-01 3.3185831473 0.22074382186 S 1 1.00 0.87413869551 1.0000000 S 1 1.00 0.24459897208 1.0000000 **** Li 0 S 5 1.00 3341.4028812 0.68825734949E-03 500.95159311 0.53296429956E-02 114.01103106 0.27564373644E-01 32.265473060 0.10988242563 10.472058523 0.33943049245 S 1 1.00 3.6978284154 1.0000000 S 1 1.00 1.3712085293 1.0000000 S 1 1.00 0.51908459878 1.0000000 S 1 1.00 0.074532887051 1.0000000 S 1 1.00 0.028233600086 1.0000000 **** Be 0 S 5 1.00 6526.1477796 0.43731739709E-03 978.35496417 0.33882071951E-02 222.65865756 0.17563085078E-01 63.013028281 0.70580481326E-01 20.468720182 0.22263836234 S 1 1.00 7.2692487387 1.0000000 S 1 1.00 2.7393701115 1.0000000 S 1 1.00 1.0615791118 1.0000000 S 1 1.00 0.18158440185 1.0000000 S 1 1.00 0.058826820039 1.0000000 **** B 0 S 5 1.00 5658.4992000 0.55208327E-03 848.6970300 0.42651420E-02 193.1365600 0.21853165E-01 54.5863170 0.84570678E-01 17.6001260 0.24304764 S 1 1.00 6.1269618 1.0000000 S 1 1.00 2.2245270 1.0000000 S 1 1.00 0.55650352 1.0000000 S 1 1.00 0.23876229 1.0000000 S 1 1.00 0.85793955E-01 1.0000000 P 4 1.00 22.4558020 -0.50260621E-02 5.1030675 -0.32826976E-01 1.4984096 -0.13140941 0.50989073 -0.33125264 P 1 1.00 0.18191350 1.0000000 P 1 1.00 0.64827183E-01 1.0000000 **** C 0 S 5 1.00 8506.0384000 0.53373664E-03 1275.7329000 0.41250232E-02 290.3118700 0.21171337E-01 82.0562000 0.82417860E-01 26.4796410 0.24012858 S 1 1.00 9.2414585 1.0000000 S 1 1.00 3.3643530 1.0000000 S 1 1.00 0.87174164 1.0000000 S 1 1.00 0.36352352 1.0000000 S 1 1.00 0.12873135 1.0000000 P 4 1.00 34.7094960 0.53300974E-02 7.9590883 0.35865814E-01 2.3786972 0.14200299 0.81540065 0.34203105 P 1 1.00 0.28953785 1.0000000 P 1 1.00 0.10084754 1.0000000 **** N 0 S 5 1.00 11913.4167560 -0.52297017365E-03 1786.7213834 -0.40428404036E-02 406.59012834 -0.20772715125E-01 114.92525065 -0.81183137849E-01 37.105883422 -0.23871497395 S 1 1.00 12.971676198 1.0000000 S 1 1.00 4.7302291164 1.0000000 S 1 1.00 1.2525184258 1.0000000 S 1 1.00 0.51260071231 1.0000000 S 1 1.00 0.17939714002 1.0000000 P 4 1.00 49.218758392 0.55526953476E-02 11.348935304 0.38054617957E-01 3.4285088246 0.14941412242 1.1799512559 0.34898187368 P 1 1.00 0.41726122577 1.0000000 P 1 1.00 0.14295131280 1.0000000 **** O 0 S 5 1.00 15902.6474590 0.51499803703E-03 2384.9537829 0.39819764428E-02 542.71957182 0.20476971922E-01 153.40407874 0.80262367915E-01 49.545716140 0.23766839947 S 1 1.00 17.339649897 1.0000000 S 1 1.00 6.3303355272 1.0000000 S 1 1.00 1.6995882201 1.0000000 S 1 1.00 0.68954491271 1.0000000 S 1 1.00 0.23936028181 1.0000000 P 4 1.00 63.270524011 0.60709205960E-02 14.623312295 0.41947688723E-01 4.4489518003 0.16156883988 1.5281513180 0.35682779292 P 1 1.00 0.52997315870 1.0000000 P 1 1.00 0.17509445998 1.0000000 **** F 0 S 5 1.00 20450.4890000 0.51103495E-03 3066.9547000 0.39518820E-02 697.9100300 0.20334553E-01 197.2702000 0.79876480E-01 63.7283430 0.23775601 S 1 1.00 22.3218090 1.0000000 S 1 1.00 8.1557609 1.0000000 S 1 1.00 2.2114295 1.0000000 S 1 1.00 0.89038567 1.0000000 S 1 1.00 0.30696604 1.0000000 P 4 1.00 80.2180200 0.63744464E-02 18.5872810 0.44360191E-01 5.6844581 0.16880038 1.9512781 0.36162979 P 1 1.00 0.67024114 1.0000000 P 1 1.00 0.21682252 1.0000000 **** Ne 0 S 5 1.00 25558.3983200 -0.50572691973E-03 3832.9404804 -0.39112485853E-02 872.21073777 -0.20134823525E-01 246.53755414 -0.79223427275E-01 79.658394864 -0.23675798479 S 1 1.00 27.919799646 1.0000000 S 1 1.00 10.207131664 1.0000000 S 1 1.00 2.7883186671 1.0000000 S 1 1.00 1.1153994748 1.0000000 S 1 1.00 0.38234010539 1.0000000 P 4 1.00 99.760966431 0.65648661623E-02 23.167688953 0.45958151534E-01 7.1133898669 0.17349981025 2.4418574365 0.36486075150 P 1 1.00 0.83442063174 1.0000000 P 1 1.00 0.26639881093 1.0000000 **** Na 0 S 5 1.00 48876.1981470 0.30495709844E-03 7327.2863708 0.23632832600E-02 1667.4194652 0.12268450799E-01 471.58101196 0.49625176611E-01 152.93669811 0.15949591775 S 1 1.00 54.355855466 1.0000000 S 2 1.00 20.765222811 0.40072046428 8.3599495733 0.18337372711 S 1 1.00 2.1480945935 1.0000000 S 1 1.00 0.68819414237 1.0000000 S 1 1.00 0.60477104119E-01 1.0000000 S 1 1.00 0.27134094349E-01 1.0000000 P 5 1.00 137.96254761 0.59264627843E-02 32.209105361 0.42543992714E-01 9.9746379096 0.16644534833 3.4780930022 0.36814914529 1.2284371548 0.45781035245 P 1 1.00 0.41731936406 1.0000000 **** Mg 0 S 5 1.00 58088.3497780 0.29217969831E-03 8708.1180998 0.22644236655E-02 1981.6224182 0.11756039870E-01 560.43985997 0.47569943176E-01 181.72976108 0.15308047897 S 1 1.00 64.603335729 1.0000000 S 2 1.00 24.742144670 0.39883560596 10.024664716 0.18188815212 S 1 1.00 2.6947441296 1.0000000 S 1 1.00 0.91145251920 1.0000000 S 1 1.00 0.10689673012 1.0000000 S 1 1.00 0.40091617095E-01 1.0000000 P 5 1.00 179.83372724 0.53819769156E-02 42.113096664 0.39325751769E-01 13.117353775 0.15749044059 4.6229435410 0.35940560820 1.6685785801 0.45516229985 P 1 1.00 0.58547797230 1.0000000 **** Al 0 S 5 1.00 68090.4116770 0.28412905423E-03 10207.5408220 0.22020699743E-02 2322.8045854 0.11433443851E-01 656.88653838 0.46284585620E-01 212.96694104 0.14910565793 S 1 1.00 75.724716585 1.0000000 S 2 1.00 29.076320024 0.41663518108 11.859623934 0.18978371361 S 1 1.00 3.3162153181 1.0000000 S 1 1.00 1.1754788791 1.0000000 S 1 1.00 0.17520528550 1.0000000 S 1 1.00 0.64758746484E-01 1.0000000 P 5 1.00 442.79182587 0.16391118430E-02 104.75988837 0.13143515460E-01 33.375979447 0.61497708063E-01 12.305387957 0.18825908851 4.8642475706 0.36062611202 P 1 1.00 1.9604027100 1.0000000 P 1 1.00 0.78436733817 1.0000000 P 1 1.00 0.19014165079 1.0000000 P 1 1.00 0.55874372985E-01 1.0000000 **** Si 0 S 5 1.00 79079.4340000 0.26431386E-03 11855.0100000 0.20485143E-02 2697.7051000 0.10637241E-01 762.8722700 0.43082477E-01 247.2845500 0.13898279 S 1 1.00 87.9312400 1.0000000 S 2 1.00 33.8232840 0.44071543 13.8681080 0.20091165 S 1 1.00 3.9920017 1.0000000 S 1 1.00 1.4659925 1.0000000 S 1 1.00 0.25271086 1.0000000 S 1 1.00 0.92491673E-01 1.0000000 P 5 1.00 483.0235200 0.19161547E-02 114.2508100 0.15309765E-01 36.3877860 0.71094358E-01 13.4117040 0.21243244 5.2884033 0.38976302 P 1 1.00 2.1374219 1.0000000 P 1 1.00 0.86468463 1.0000000 P 1 1.00 0.25489855 1.0000000 P 1 1.00 0.79397031E-01 1.0000000 **** P 0 S 5 1.00 91049.0495250 0.25380174651E-03 13649.2488640 0.19671239007E-02 3105.9432074 0.10216063035E-01 878.25982630 0.41399162020E-01 284.63392907 0.13375414976 S 1 1.00 101.20610005 1.0000000 S 2 1.00 38.977841424 0.45416113007 16.048494073 0.20742198000 S 1 1.00 4.7225339088 1.0000000 S 1 1.00 1.7825221852 1.0000000 S 1 1.00 0.33962967880 1.0000000 S 1 1.00 0.12333859847 1.0000000 P 5 1.00 528.44389328 -0.22815190152E-02 124.97149951 -0.18183642042E-01 39.795709248 -0.83940700526E-01 14.657544973 -0.24604713872 5.7578892754 -0.43655667531 P 1 1.00 2.3123200955 1.0000000 P 1 1.00 0.88993780996 1.0000000 P 1 1.00 0.30467149910 1.0000000 P 1 1.00 0.10078153964 1.0000000 **** S 0 S 5 1.00 103953.9500000 0.24742717E-03 15583.7860000 0.19177683E-02 3546.1293000 0.99609995E-02 1002.6808000 0.40386429E-01 324.9028800 0.13067523 S 1 1.00 115.5122500 1.0000000 S 2 1.00 44.5282100 0.50403551 18.3978920 0.23068051 S 1 1.00 5.5100683 1.0000000 S 1 1.00 2.1259867 1.0000000 S 1 1.00 0.43691893 1.0000000 S 1 1.00 0.15730851 1.0000000 P 5 1.00 606.6936700 0.23229645E-02 143.5069600 0.18570532E-01 45.7461600 0.86032740E-01 16.8729120 0.25248431 6.6399196 0.44632742 P 1 1.00 2.6727135 1.0000000 P 1 1.00 1.0000089 1.0000000 P 1 1.00 0.35438942 1.0000000 P 1 1.00 0.11671305 1.0000000 **** Cl 0 S 5 1.00 117805.7900000 0.24180754E-03 17660.2650000 0.18742680E-02 4018.5973000 0.97362935E-02 1136.2231000 0.39494746E-01 368.1206200 0.12797166 S 1 1.00 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1.00 3.7595532955 1.0000000 P 1 1.00 1.4316785909 1.0000000 P 1 1.00 0.51298266102 1.0000000 P 1 1.00 0.16821486947 1.0000000 **** K 0 S 6 1.00 182594.2732400 -0.22774735930E-03 27369.0049860 -0.17663987129E-02 6229.1737971 -0.91949712091E-02 1764.5823486 -0.37455084336E-01 577.05120588 -0.12204454437 210.24933364 -0.29898972079 S 2 1.00 82.617830641 -0.40514697026 33.233184522 -0.29253151429 S 1 1.00 8.1064902102 1.0000000 S 1 1.00 3.3340258818 1.0000000 S 1 1.00 0.84554422261 1.0000000 S 1 1.00 0.32821626529 1.0000000 S 1 1.00 0.36403528487E-01 1.0000000 S 1 1.00 0.17646286458E-01 1.0000000 P 3 1.00 891.05446872 0.21842914244E-02 211.01581996 0.17589110824E-01 67.671412378 0.81777473118E-01 P 3 1.00 25.271488100 0.24565631884 10.138958969 0.43398376891 4.2018627167 0.36237664939 P 1 1.00 1.6029467214 1.0000000 P 1 1.00 0.61461253051 1.0000000 P 1 1.00 0.22199300786 1.0000000 **** Ca 0 S 6 1.00 202698.9551900 0.22296378333E-03 30382.4659150 0.17293186572E-02 6915.0833150 0.90022631781E-02 1959.0210984 0.36669888420E-01 640.93602075 0.11940987210 233.97696836 0.29182526071 S 2 1.00 92.289198312 0.40441527991 37.254479906 0.29631288855 S 1 1.00 9.1319843289 1.0000000 S 1 1.00 3.8177857927 1.0000000 S 1 1.00 1.0493475069 1.0000000 S 1 1.00 0.42865991519 1.0000000 S 1 1.00 0.62822638980E-01 1.0000000 S 1 1.00 0.26016237865E-01 1.0000000 P 3 1.00 1019.7607638 -0.20598575277E-02 241.59630759 -0.16650079815E-01 77.637012084 -0.77764602312E-01 P 3 1.00 29.115419425 -0.24180561237 11.762593591 -0.43257798682 4.9228924219 -0.36732481536 P 1 1.00 1.9223257245 1.0000000 P 1 1.00 0.75796196942 1.0000000 P 1 1.00 0.28430199095 1.0000000 **** Sc 0 S 6 1.00 224356.9429700 0.21995956274E-03 33628.7060600 0.17060418888E-02 7654.0171483 0.88815294669E-02 2168.4396566 0.36183704997E-01 709.62663857 0.11783926752 259.31731327 0.28791645141 S 2 1.00 102.47803758 0.36705138717 41.443139691 0.27161995906 S 1 1.00 10.201855624 1.0000000 S 1 1.00 4.3044982698 1.0000000 S 1 1.00 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-0.19517397096E-02 343.75049884 -0.15922014237E-01 110.82521708 -0.75385260252E-01 P 3 1.00 41.822464546 -0.23665641316 17.088073710 -0.43346919871 7.2613218939 -0.37433001350 P 1 1.00 2.9458145262 1.0000000 P 1 1.00 1.1650209680 1.0000000 P 1 1.00 0.43399378389 1.0000000 D 3 1.00 27.360335864 0.26644270033E-01 7.4542765527 0.13999436471 2.4632270217 0.35761186435 D 1 1.00 0.82499542440 1.0000000 D 1 1.00 0.25262970572 1.0000000 **** Cr 0 S 6 1.00 296910.3817500 0.21631828095E-03 44503.2979810 0.16778892320E-02 10129.0837310 0.87367682069E-02 2869.8125395 0.35614011193E-01 939.52851828 0.11612081564 343.87667562 0.28429365944 S 2 1.00 136.27242081 0.39618804755 55.274935910 0.29934143453 S 1 1.00 13.753715065 1.0000000 S 1 1.00 5.8893064458 1.0000000 S 1 1.00 1.7366781917 1.0000000 S 1 1.00 0.67619018171 1.0000000 S 1 1.00 0.92187616038E-01 1.0000000 S 1 1.00 0.36120107071E-01 1.0000000 P 3 1.00 1608.8743670 0.19364463670E-02 381.42987006 0.15839007300E-01 123.01926841 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