1# BSE Version v0.8.13+78.g32721c8f 2# Data downloaded on 2021-02-20T21:21 3# Ahlrichs VTZ version number 0 4# Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO 5# Role: orbital 6# 7# If you downloaded data from the basis set 8# exchange or used the basis set exchange python library, please cite: 9# 10# pritchard2019a 11# Pritchard, Benjamin P., Altarawy, Doaa, Didier, Brett, Gibsom, Tara 12# D., Windus, Theresa L. 13# A New Basis Set Exchange: An Open, Up-to-date Resource for the 14# Molecular Sciences Community 15# J. Chem. Inf. Model. 59, 4814-4820 (2019) 16# 10.1021/acs.jcim.9b00725 17# 18# feller1996a 19# Feller, David 20# The role of databases in support of computational chemistry 21# calculations 22# J. Comput. Chem. 17, 1571-1586 (1996) 23# 10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P 24# 25# schuchardt2007a 26# Schuchardt, Karen L., Didier, Brett T., Elsethagen, Todd, Sun, Lisong, 27# Gurumoorthi, Vidhya, Chase, Jared, Li, Jun, Windus, Theresa L. 28# Basis Set Exchange: A Community Database for Computational Sciences 29# J. Chem. Inf. Model. 47, 1045-1052 (2007) 30# 10.1021/ci600510j 31# 32# 33# References for the basis set 34# 35# H-Kr 36# VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO 37# schafer1992a 38# 39# 40# 41# schafer1992a 42# Schäfer, Ansgar, Horn, Hans, Ahlrichs, Reinhart 43# Fully optimized contracted Gaussian basis sets for atoms Li to Kr 44# J. Chem. Phys. 97, 2571-2577 (1992) 45# 10.1063/1.463096 46# 47# # 48basis "H_Ahlrichs VTZ" SPHERICAL 49#basis SET: (5s) -> [3s] 50H S 51 34.061341 0.60251978E-02 52 5.1235746 0.45021094E-01 53 1.1646626 0.20189726 54H S 55 0.32723041 1.0000000 56H S 57 0.10307241 1.0000000 58end 59basis "He_Ahlrichs VTZ" SPHERICAL 60#basis SET: (5s) -> [3s] 61He S 62 98.078321616 0.75803064967E-02 63 14.764404247 0.54848620937E-01 64 3.3185831473 0.22074382186 65He S 66 0.87413869551 1.0000000000 67He S 68 0.24459897208 1.0000000000 69end 70basis "Li_Ahlrichs VTZ" SPHERICAL 71#basis SET: (10s) -> [6s] 72Li S 73 3341.4028812 0.68825734949E-03 74 500.95159311 0.53296429956E-02 75 114.01103106 0.27564373644E-01 76 32.265473060 0.10988242563 77 10.472058523 0.33943049245 78Li S 79 3.6978284154 1.0000000000 80Li S 81 1.3712085293 1.0000000000 82Li S 83 0.51908459878 1.0000000000 84Li S 85 0.074532887051 1.0000000000 86Li S 87 0.028233600086 1.0000000000 88end 89basis "Be_Ahlrichs VTZ" SPHERICAL 90#basis SET: (10s) -> [6s] 91Be S 92 6526.1477796 0.43731739709E-03 93 978.35496417 0.33882071951E-02 94 222.65865756 0.17563085078E-01 95 63.013028281 0.70580481326E-01 96 20.468720182 0.22263836234 97Be S 98 7.2692487387 1.0000000000 99Be S 100 2.7393701115 1.0000000000 101Be S 102 1.0615791118 1.0000000000 103Be S 104 0.18158440185 1.0000000000 105Be S 106 0.058826820039 1.0000000000 107end 108basis "B_Ahlrichs VTZ" SPHERICAL 109#basis SET: (10s,6p) -> [6s,3p] 110B S 111 5658.4992 0.55208327E-03 112 848.69703 0.42651420E-02 113 193.13656 0.21853165E-01 114 54.586317 0.84570678E-01 115 17.600126 0.24304764 116B S 117 6.1269618 1.0000000 118B S 119 2.2245270 1.0000000 120B S 121 0.55650352 1.0000000 122B S 123 0.23876229 1.0000000 124B S 125 0.85793955E-01 1.0000000 126B P 127 22.455802 -0.50260621E-02 128 5.1030675 -0.32826976E-01 129 1.4984096 -0.13140941 130 0.50989073 -0.33125264 131B P 132 0.18191350 1.0000000 133B P 134 0.64827183E-01 1.0000000 135end 136basis "C_Ahlrichs VTZ" SPHERICAL 137#basis SET: (10s,6p) -> [6s,3p] 138C S 139 8506.0384 0.53373664E-03 140 1275.7329 0.41250232E-02 141 290.31187 0.21171337E-01 142 82.056200 0.82417860E-01 143 26.479641 0.24012858 144C S 145 9.2414585 1.0000000 146C S 147 3.3643530 1.0000000 148C S 149 0.87174164 1.0000000 150C S 151 0.36352352 1.0000000 152C S 153 0.12873135 1.0000000 154C P 155 34.709496 0.53300974E-02 156 7.9590883 0.35865814E-01 157 2.3786972 0.14200299 158 0.81540065 0.34203105 159C P 160 0.28953785 1.0000000 161C P 162 0.10084754 1.0000000 163end 164basis "N_Ahlrichs VTZ" SPHERICAL 165#basis SET: (10s,6p) -> [6s,3p] 166N S 167 11913.416756 -0.52297017365E-03 168 1786.7213834 -0.40428404036E-02 169 406.59012834 -0.20772715125E-01 170 114.92525065 -0.81183137849E-01 171 37.105883422 -0.23871497395 172N S 173 12.971676198 1.0000000000 174N S 175 4.7302291164 1.0000000000 176N S 177 1.2525184258 1.0000000000 178N S 179 0.51260071231 1.0000000000 180N S 181 0.17939714002 1.0000000000 182N P 183 49.218758392 0.55526953476E-02 184 11.348935304 0.38054617957E-01 185 3.4285088246 0.14941412242 186 1.1799512559 0.34898187368 187N P 188 0.41726122577 1.0000000000 189N P 190 0.14295131280 1.0000000000 191end 192basis "O_Ahlrichs VTZ" SPHERICAL 193#basis SET: (10s,6p) -> [6s,3p] 194O S 195 15902.647459 0.51499803703E-03 196 2384.9537829 0.39819764428E-02 197 542.71957182 0.20476971922E-01 198 153.40407874 0.80262367915E-01 199 49.545716140 0.23766839947 200O S 201 17.339649897 1.0000000000 202O S 203 6.3303355272 1.0000000000 204O S 205 1.6995882201 1.0000000000 206O S 207 0.68954491271 1.0000000000 208O S 209 0.23936028181 1.0000000000 210O P 211 63.270524011 0.60709205960E-02 212 14.623312295 0.41947688723E-01 213 4.4489518003 0.16156883988 214 1.5281513180 0.35682779292 215O P 216 0.52997315870 1.0000000000 217O P 218 0.17509445998 1.0000000000 219end 220basis "F_Ahlrichs VTZ" SPHERICAL 221#basis SET: (10s,6p) -> [6s,3p] 222F S 223 20450.489 0.51103495E-03 224 3066.9547 0.39518820E-02 225 697.91003 0.20334553E-01 226 197.27020 0.79876480E-01 227 63.728343 0.23775601 228F S 229 22.321809 1.0000000 230F S 231 8.1557609 1.0000000 232F S 233 2.2114295 1.0000000 234F S 235 0.89038567 1.0000000 236F S 237 0.30696604 1.0000000 238F P 239 80.218020 0.63744464E-02 240 18.587281 0.44360191E-01 241 5.6844581 0.16880038 242 1.9512781 0.36162979 243F P 244 0.67024114 1.0000000 245F P 246 0.21682252 1.0000000 247end 248basis "Ne_Ahlrichs VTZ" SPHERICAL 249#basis SET: (10s,6p) -> [6s,3p] 250Ne S 251 25558.398320 -0.50572691973E-03 252 3832.9404804 -0.39112485853E-02 253 872.21073777 -0.20134823525E-01 254 246.53755414 -0.79223427275E-01 255 79.658394864 -0.23675798479 256Ne S 257 27.919799646 1.0000000000 258Ne S 259 10.207131664 1.0000000000 260Ne S 261 2.7883186671 1.0000000000 262Ne S 263 1.1153994748 1.0000000000 264Ne S 265 0.38234010539 1.0000000000 266Ne P 267 99.760966431 0.65648661623E-02 268 23.167688953 0.45958151534E-01 269 7.1133898669 0.17349981025 270 2.4418574365 0.36486075150 271Ne P 272 0.83442063174 1.0000000000 273Ne P 274 0.26639881093 1.0000000000 275end 276basis "Na_Ahlrichs VTZ" SPHERICAL 277#basis SET: (12s,6p) -> [7s,2p] 278Na S 279 48876.198147 0.30495709844E-03 280 7327.2863708 0.23632832600E-02 281 1667.4194652 0.12268450799E-01 282 471.58101196 0.49625176611E-01 283 152.93669811 0.15949591775 284Na S 285 54.355855466 1.0000000000 286Na S 287 20.765222811 0.40072046428 288 8.3599495733 0.18337372711 289Na S 290 2.1480945935 1.0000000000 291Na S 292 0.68819414237 1.0000000000 293Na S 294 0.60477104119E-01 1.0000000000 295Na S 296 0.27134094349E-01 1.0000000000 297Na P 298 137.96254761 0.59264627843E-02 299 32.209105361 0.42543992714E-01 300 9.9746379096 0.16644534833 301 3.4780930022 0.36814914529 302 1.2284371548 0.45781035245 303Na P 304 0.41731936406 1.0000000000 305end 306basis "Mg_Ahlrichs VTZ" SPHERICAL 307#basis SET: (12s,6p) -> [7s,2p] 308Mg S 309 58088.349778 0.29217969831E-03 310 8708.1180998 0.22644236655E-02 311 1981.6224182 0.11756039870E-01 312 560.43985997 0.47569943176E-01 313 181.72976108 0.15308047897 314Mg S 315 64.603335729 1.0000000000 316Mg S 317 24.742144670 0.39883560596 318 10.024664716 0.18188815212 319Mg S 320 2.6947441296 1.0000000000 321Mg S 322 0.91145251920 1.0000000000 323Mg S 324 0.10689673012 1.0000000000 325Mg S 326 0.40091617095E-01 1.0000000000 327Mg P 328 179.83372724 0.53819769156E-02 329 42.113096664 0.39325751769E-01 330 13.117353775 0.15749044059 331 4.6229435410 0.35940560820 332 1.6685785801 0.45516229985 333Mg P 334 0.58547797230 0.21970491588 335end 336basis "Al_Ahlrichs VTZ" SPHERICAL 337#basis SET: (12s,9p) -> [7s,5p] 338Al S 339 68090.411677 0.28412905423E-03 340 10207.540822 0.22020699743E-02 341 2322.8045854 0.11433443851E-01 342 656.88653838 0.46284585620E-01 343 212.96694104 0.14910565793 344Al S 345 75.724716585 1.0000000000 346Al S 347 29.076320024 0.41663518108 348 11.859623934 0.18978371361 349Al S 350 3.3162153181 1.0000000000 351Al S 352 1.1754788791 1.0000000000 353Al S 354 0.17520528550 1.0000000000 355Al S 356 0.64758746484E-01 1.0000000000 357Al P 358 442.79182587 0.16391118430E-02 359 104.75988837 0.13143515460E-01 360 33.375979447 0.61497708063E-01 361 12.305387957 0.18825908851 362 4.8642475706 0.36062611202 363Al P 364 1.9604027100 1.0000000000 365Al P 366 0.78436733817 1.0000000000 367Al P 368 0.19014165079 1.0000000000 369Al P 370 0.55874372985E-01 1.0000000000 371end 372basis "Si_Ahlrichs VTZ" SPHERICAL 373#basis SET: (12s,9p) -> [7s,5p] 374Si S 375 79079.434 0.26431386E-03 376 11855.010 0.20485143E-02 377 2697.7051 0.10637241E-01 378 762.87227 0.43082477E-01 379 247.28455 0.13898279 380Si S 381 87.931240 1.0000000 382Si S 383 33.823284 0.44071543 384 13.868108 0.20091165 385Si S 386 3.9920017 1.0000000 387Si S 388 1.4659925 1.0000000 389Si S 390 0.25271086 1.0000000 391Si S 392 0.92491673E-01 1.0000000 393Si P 394 483.02352 0.19161547E-02 395 114.25081 0.15309765E-01 396 36.387786 0.71094358E-01 397 13.411704 0.21243244 398 5.2884033 0.38976302 399Si P 400 2.1374219 1.0000000 401Si P 402 0.86468463 1.0000000 403Si P 404 0.25489855 1.0000000 405Si P 406 0.79397031E-01 1.0000000 407end 408basis "P_Ahlrichs VTZ" SPHERICAL 409#basis SET: (12s,9p) -> [7s,5p] 410P S 411 91049.049525 0.25380174651E-03 412 13649.248864 0.19671239007E-02 413 3105.9432074 0.10216063035E-01 414 878.25982630 0.41399162020E-01 415 284.63392907 0.13375414976 416P S 417 101.20610005 1.0000000000 418P S 419 38.977841424 0.45416113007 420 16.048494073 0.20742198000 421P S 422 4.7225339088 1.0000000000 423P S 424 1.7825221852 1.0000000000 425P S 426 0.33962967880 1.0000000000 427P S 428 0.12333859847 1.0000000000 429P P 430 528.44389328 -0.22815190152E-02 431 124.97149951 -0.18183642042E-01 432 39.795709248 -0.83940700526E-01 433 14.657544973 -0.24604713872 434 5.7578892754 -0.43655667531 435P P 436 2.3123200955 1.0000000000 437P P 438 0.88993780996 1.0000000000 439P P 440 0.30467149910 1.0000000000 441P P 442 0.10078153964 1.0000000000 443end 444basis "S_Ahlrichs VTZ" SPHERICAL 445#basis SET: (12s,9p) -> [7s,5p] 446S S 447 103953.95 0.24742717E-03 448 15583.786 0.19177683E-02 449 3546.1293 0.99609995E-02 450 1002.6808 0.40386429E-01 451 324.90288 0.13067523 452S S 453 115.51225 1.0000000 454S S 455 44.528210 0.50403551 456 18.397892 0.23068051 457S S 458 5.5100683 1.0000000 459S S 460 2.1259867 1.0000000 461S S 462 0.43691893 1.0000000 463S S 464 0.15730851 1.0000000 465S P 466 606.69367 0.23229645E-02 467 143.50696 0.18570532E-01 468 45.746160 0.86032740E-01 469 16.872912 0.25248431 470 6.6399196 0.44632742 471S P 472 2.6727135 1.0000000 473S P 474 1.0000089 1.0000000 475S P 476 0.35438942 1.0000000 477S P 478 0.11671305 1.0000000 479end 480basis "Cl_Ahlrichs VTZ" SPHERICAL 481#basis SET: (12s,9p) -> [7s,5p] 482Cl S 483 117805.79 0.24180754E-03 484 17660.265 0.18742680E-02 485 4018.5973 0.97362935E-02 486 1136.2231 0.39494746E-01 487 368.12062 0.12797166 488Cl S 489 130.86154 1.0000000 490Cl S 491 50.479011 0.42874094 492 20.916805 0.19668493 493Cl S 494 6.3531388 1.0000000 495Cl S 496 2.4948014 1.0000000 497Cl S 498 0.54335948 1.0000000 499Cl S 500 0.19434366 1.0000000 501Cl P 502 7.4565293 1.0000000 503Cl P 504 681.06879 0.23658930E-02 505 161.11359 0.18940717E-01 506 51.386637 0.87845134E-01 507 18.958512 0.25707435 508 3.0035158 0.37152361 509Cl P 510 1.0609361 1.0000000 511Cl P 512 0.39452023 1.0000000 513Cl P 514 0.13323279 1.0000000 515end 516basis "Ar_Ahlrichs VTZ" SPHERICAL 517#basis SET: (12s,9p) -> [7s,5p] 518Ar S 519 132594.74255 0.25484115161E-03 520 19877.210051 0.19753348790E-02 521 4523.0525989 0.10262456947E-01 522 1278.8031045 0.41648674748E-01 523 414.25618940 0.13513377050 524Ar S 525 147.24194110 1.0000000000 526Ar S 527 56.826155381 0.45141632881 528 23.604085976 0.20758832418 529Ar S 530 7.2524952042 1.0000000000 531Ar S 532 2.8892979871 1.0000000000 533Ar S 534 0.65887982702 1.0000000000 535Ar S 536 0.23439561082 1.0000000000 537Ar P 538 828.33969804 0.21773039337E-02 539 196.06510758 0.17597443242E-01 540 62.681227585 0.82905921393E-01 541 23.225077844 0.24934102921 542 9.2167815494 0.45327280638 543Ar P 544 3.7595532955 1.0000000000 545Ar P 546 1.4316785909 1.0000000000 547Ar P 548 0.51298266102 1.0000000000 549Ar P 550 0.16821486947 1.0000000000 551end 552basis "K_Ahlrichs VTZ" SPHERICAL 553#basis SET: (14s,9p) -> [8s,5p] 554K S 555 182594.27324 -0.22774735930E-03 556 27369.004986 -0.17663987129E-02 557 6229.1737971 -0.91949712091E-02 558 1764.5823486 -0.37455084336E-01 559 577.05120588 -0.12204454437 560 210.24933364 -0.29898972079 561K S 562 82.617830641 -0.40514697026 563 33.233184522 -0.29253151429 564K S 565 8.1064902102 1.0000000000 566K S 567 3.3340258818 1.0000000000 568K S 569 0.84554422261 1.0000000000 570K S 571 0.32821626529 1.0000000000 572K S 573 0.36403528487E-01 1.0000000000 574K S 575 0.17646286458E-01 1.0000000000 576K P 577 891.05446872 0.21842914244E-02 578 211.01581996 0.17589110824E-01 579 67.671412378 0.81777473118E-01 580K P 581 25.271488100 0.24565631884 582 10.138958969 0.43398376891 583 4.2018627167 0.36237664939 584K P 585 1.6029467214 1.0000000000 586K P 587 0.61461253051 1.0000000000 588K P 589 0.22199300786 1.0000000000 590end 591basis "Ca_Ahlrichs VTZ" SPHERICAL 592#basis SET: (14s,9p) -> [8s,5p] 593Ca S 594 202698.95519 0.22296378333E-03 595 30382.465915 0.17293186572E-02 596 6915.0833150 0.90022631781E-02 597 1959.0210984 0.36669888420E-01 598 640.93602075 0.11940987210 599 233.97696836 0.29182526071 600Ca S 601 92.289198312 0.40441527991 602 37.254479906 0.29631288855 603Ca S 604 9.1319843289 1.0000000000 605Ca S 606 3.8177857927 1.0000000000 607Ca S 608 1.0493475069 1.0000000000 609Ca S 610 0.42865991519 1.0000000000 611Ca S 612 0.62822638980E-01 1.0000000000 613Ca S 614 0.26016237865E-01 1.0000000000 615Ca P 616 1019.7607638 -0.20598575277E-02 617 241.59630759 -0.16650079815E-01 618 77.637012084 -0.77764602312E-01 619Ca P 620 29.115419425 -0.24180561237 621 11.762593591 -0.43257798682 622 4.9228924219 -0.36732481536 623Ca P 624 1.9223257245 1.0000000000 625Ca P 626 0.75796196942 1.0000000000 627Ca P 628 0.28430199095 1.0000000000 629end 630basis "Sc_Ahlrichs VTZ" SPHERICAL 631#basis SET: (14s,9p,5d) -> [8s,5p,3d] 632Sc S 633 224356.94297 0.21995956274E-03 634 33628.706060 0.17060418888E-02 635 7654.0171483 0.88815294669E-02 636 2168.4396566 0.36183704997E-01 637 709.62663857 0.11783926752 638 259.31731327 0.28791645141 639Sc S 640 102.47803758 0.36705138717 641 41.443139691 0.27161995906 642Sc S 643 10.201855624 1.0000000000 644Sc S 645 4.3044982698 1.0000000000 646Sc S 647 1.2219457424 1.0000000000 648Sc S 649 0.49725181441 1.0000000000 650Sc S 651 0.72728077521E-01 1.0000000000 652Sc S 653 0.29393829275E-01 1.0000000000 654Sc P 655 1154.9909592 0.20102722718E-02 656 273.70496612 0.16305069846E-01 657 88.069327311 0.76527889024E-01 658Sc P 659 33.110760026 0.23950904039 660 13.436440751 0.43235380227 661 5.6580984638 0.36969429392 662Sc P 663 2.2436704314 1.0000000000 664Sc P 665 0.88798004276 1.0000000000 666Sc P 667 0.33282409733 1.0000000000 668Sc D 669 19.238524038 0.27054664721E-01 670 5.1173305876 0.13813249967 671 1.6549883906 0.34895303019 672Sc D 673 0.54017604591 1.0000000000 674Sc D 675 0.16210625295 1.0000000000 676end 677basis "Ti_Ahlrichs VTZ" SPHERICAL 678#basis SET: (14s,9p,5d) -> [8s,5p,3d] 679Ti S 680 247254.20472 -0.22396329076E-03 681 37060.747577 -0.17371198985E-02 682 8435.1700312 -0.90439019438E-02 683 2389.8299020 -0.36850817255E-01 684 782.23119870 -0.12004207715 685 286.06776406 -0.29336894009 686Ti S 687 113.20644330 -0.39817814792 688 45.845720390 -0.29713034199 689Ti S 690 11.328524813 1.0000000000 691Ti S 692 4.8125219381 1.0000000000 693Ti S 694 1.3957658690 1.0000000000 695Ti S 696 0.56327895193 1.0000000000 697Ti S 698 0.80512959315E-01 1.0000000000 699Ti S 700 0.31926457804E-01 1.0000000000 701Ti P 702 1298.4162107 0.20247352194E-02 703 307.75625781 0.16472586005E-01 704 99.131233927 0.77667284617E-01 705Ti P 706 37.345305562 0.24328819985 707 15.210712602 0.44259359185 708 6.4368981418 0.38049635541 709Ti P 710 2.5843928911 1.0000000000 711Ti P 712 1.0229993308 1.0000000000 713Ti P 714 0.38233959020 1.0000000000 715Ti D 716 23.465751001 0.26542832716E-01 717 6.3332300693 0.13802284593 718 2.0764079893 0.35327842933 719Ti D 720 0.69041160389 1.0000000000 721Ti D 722 0.21092515216 1.0000000000 723end 724basis "V_Ahlrichs VTZ" SPHERICAL 725#basis SET: (14s,9p,5d) -> [8s,5p,3d] 726V S 727 271348.15944 0.21967094878E-03 728 40672.005078 0.17038606460E-02 729 9257.0761385 0.88713720876E-02 730 2622.7328773 0.36154324518E-01 731 858.59480185 0.11780890759 732 314.19418650 0.28802536159 733V S 734 124.47862127 0.42757917273 735 50.469399309 0.32144231329 736V S 737 12.513846911 1.0000000000 738V S 739 5.3447758082 1.0000000000 740V S 741 1.5755631295 1.0000000000 742V S 743 0.63069033066 1.0000000000 744V S 745 0.87954441572E-01 1.0000000000 746V S 747 0.34296919737E-01 1.0000000000 748V P 749 1450.0319327 -0.19517397096E-02 750 343.75049884 -0.15922014237E-01 751 110.82521708 -0.75385260252E-01 752V P 753 41.822464546 -0.23665641316 754 17.088073710 -0.43346919871 755 7.2613218939 -0.37433001350 756V P 757 2.9458145262 1.0000000000 758V P 759 1.1650209680 1.0000000000 760V P 761 0.43399378389 1.0000000000 762V D 763 27.360335864 0.26644270033E-01 764 7.4542765527 0.13999436471 765 2.4632270217 0.35761186435 766V D 767 0.82499542440 1.0000000000 768V D 769 0.25262970572 1.0000000000 770end 771basis "Cr_Ahlrichs VTZ" SPHERICAL 772#basis SET: (14s,9p,5d) -> [8s,5p,3d] 773Cr S 774 296910.38175 0.21631828095E-03 775 44503.297981 0.16778892320E-02 776 10129.083731 0.87367682069E-02 777 2869.8125395 0.35614011193E-01 778 939.52851828 0.11612081564 779 343.87667562 0.28429365944 780Cr S 781 136.27242081 0.39618804755 782 55.274935910 0.29934143453 783Cr S 784 13.753715065 1.0000000000 785Cr S 786 5.8893064458 1.0000000000 787Cr S 788 1.7366781917 1.0000000000 789Cr S 790 0.67619018171 1.0000000000 791Cr S 792 0.92187616038E-01 1.0000000000 793Cr S 794 0.36120107071E-01 1.0000000000 795Cr P 796 1608.8743670 0.19364463670E-02 797 381.42987006 0.15839007300E-01 798 123.01926841 0.75350154154E-01 799Cr P 800 46.446782128 0.23949451398 801 19.003494760 0.44099403119 802 8.0889965397 0.38019975560 803Cr P 804 3.3013703884 1.0000000000 805Cr P 806 1.2877624138 1.0000000000 807Cr P 808 0.46546844260 1.0000000000 809Cr D 810 27.546733731 0.30633260432E-01 811 7.4647940726 0.15604065673 812 2.4327524296 0.37003057780 813Cr D 814 0.78187817732 1.0000000000 815Cr D 816 0.21977377631 1.0000000000 817end 818basis "Mn_Ahlrichs VTZ" SPHERICAL 819#basis SET: (14s,9p,5d) -> [8s,5p,3d] 820Mn S 821 323081.74475 -0.21859070020E-03 822 48425.987147 -0.16955363594E-02 823 11021.928421 -0.88290480374E-02 824 3122.8651683 -0.35993860594E-01 825 1022.5702211 -0.11736441426 826 374.56667732 -0.28725942760 827Mn S 828 148.65013953 -0.38025987789 829 60.379056785 -0.28945410868 830Mn S 831 15.061289037 1.0000000000 832Mn S 833 6.4827687206 1.0000000000 834Mn S 835 1.9535131494 1.0000000000 836Mn S 837 0.77017850250 1.0000000000 838Mn S 839 0.10192025361 1.0000000000 840Mn S 841 0.38619748377E-01 1.0000000000 842Mn P 843 1777.8786824 -0.19331617534E-02 844 421.57754180 -0.15844007165E-01 845 136.11333999 -0.75568981168E-01 846Mn P 847 51.506778634 -0.23597435106 848 21.153225441 -0.43718791573 849 9.0477144185 -0.38024192504 850Mn P 851 3.7308563614 1.0000000000 852Mn P 853 1.4705331536 1.0000000000 854Mn P 855 0.54391840977 1.0000000000 856Mn D 857 35.424816646 0.28270751938E-01 858 9.7813282131 0.15071665458 859 3.2670712909 0.38158552024 860Mn D 861 1.1028271910 1.0000000000 862Mn D 863 0.33748086571 1.0000000000 864end 865basis "Fe_Ahlrichs VTZ" SPHERICAL 866#basis SET: (14s,9p,5d) -> [8s,5p,3d] 867Fe S 868 350644.12607 0.21930425610E-03 869 52557.104477 0.17010935336E-02 870 11962.157603 0.88585173662E-02 871 3389.2987902 0.36119369310E-01 872 1109.9409814 0.11780528034 873 406.75892124 0.28846626172 874Fe S 875 161.55419196 0.38162019329 876 65.675211180 0.29212575148 877Fe S 878 16.425713224 1.0000000000 879Fe S 880 7.0930281780 1.0000000000 881Fe S 882 2.1594285091 1.0000000000 883Fe S 884 0.84771349067 1.0000000000 885Fe S 886 0.11079496206 1.0000000000 887Fe S 888 0.41316804349E-01 1.0000000000 889Fe P 890 1953.6045319 0.19381610539E-02 891 463.29314066 0.15916196664E-01 892 149.67493331 0.76149150478E-01 893Fe P 894 56.707112031 0.23624430461 895 23.341028866 0.43978884628 896 10.011393164 0.38362585555 897Fe P 898 4.1564019580 1.0000000000 899Fe P 900 1.6369582567 1.0000000000 901Fe P 902 0.60376297473 1.0000000000 903Fe D 904 38.966442392 0.2788406771E-01 905 10.798970877 0.1486313493 906 3.6129748398 0.3691295870 907Fe D 908 1.2130285825 1.0000000000 909Fe D 910 0.36523978460 1.0000000000 911end 912basis "Co_Ahlrichs VTZ" SPHERICAL 913#basis SET: (14s,9p,5d) -> [8s,5p,3d] 914Co S 915 379411.77461 -0.21547910180E-03 916 56868.934396 -0.16714437766E-02 917 12943.608462 -0.87044472982E-02 918 3667.4532601 -0.35496174518E-01 919 1201.1404591 -0.11581023244 920 440.33919478 -0.28374608041 921Co S 922 175.00035297 -0.38404172517 923 71.190981549 -0.29545416341 924Co S 925 17.849007924 1.0000000000 926Co S 927 7.7276070252 1.0000000000 928Co S 929 2.3708060829 1.0000000000 930Co S 931 0.92628271613 1.0000000000 932Co S 933 0.11908620529 1.0000000000 934Co S 935 0.43782392241E-01 1.0000000000 936Co P 937 2137.6007768 -0.19057939757E-02 938 506.97292174 -0.15678387875E-01 939 163.87524881 -0.75229629993E-01 940Co P 941 62.151898991 -0.23369231380 942 25.632331435 -0.43693103212 943 11.020739027 -0.38210863080 944Co P 945 4.6024341479 1.0000000000 946Co P 947 1.8102832176 1.0000000000 948Co P 949 0.66569223705 1.0000000000 950Co D 951 42.924372777 0.29754871320E-01 952 11.940809601 0.15885714484 953 4.0037210467 0.38970617758 954Co D 955 1.3412566852 0.49652610549 956Co D 957 0.40011241880 0.32719932754 958end 959basis "Ni_Ahlrichs VTZ" SPHERICAL 960#basis SET: (14s,9p,5d) -> [8s,5p,3d] 961Ni S 962 409347.86899 0.21251775671E-03 963 61355.839255 0.16484929893E-02 964 13964.858128 0.85853287121E-02 965 3956.8598699 0.35015333983E-01 966 1296.0290474 0.11427672717 967 475.27876516 0.28015249519 968Ni S 969 188.98838775 0.39246284244 970 76.928736976 0.30331302178 971Ni S 972 19.331828730 1.0000000000 973Ni S 974 8.3876399732 1.0000000000 975Ni S 976 2.5894342897 1.0000000000 977Ni S 978 1.0071374699 1.0000000000 979Ni S 980 0.12732573122 1.0000000000 981Ni S 982 0.46189806319E-01 1.0000000000 983Ni P 984 2329.8384386 -0.18414189988E-02 985 552.60693015 -0.15173689070E-01 986 178.71193584 -0.73004669649E-01 987Ni P 988 67.841750813 -0.23224844852 989 28.028033533 -0.43596047040 990 12.076469199 -0.38213785733 991Ni P 992 5.0694186684 1.0000000000 993Ni P 994 1.9911895236 1.0000000000 995Ni P 996 0.73006887823 1.0000000000 997Ni D 998 47.088303645 0.31522580302E-01 999 13.144067226 0.16855325691 1000 4.4158589541 0.40930004652 1001Ni D 1002 1.4769996640 0.51501527779 1003Ni D 1004 0.43728964755 0.33962671234 1005end 1006basis "Cu_Ahlrichs VTZ" SPHERICAL 1007#basis SET: (14s,9p,5d) -> [8s,5p,3d] 1008Cu S 1009 441087.25070 -0.21814173104E-03 1010 66112.021187 -0.16921935882E-02 1011 15047.011425 -0.88137131631E-02 1012 4263.4273084 -0.35954659517E-01 1013 1396.3815797 -0.11742970473 1014 511.96055788 -0.28844267427 1015Cu S 1016 203.45426948 -0.42678898925 1017 82.792337027 -0.33044128545 1018Cu S 1019 20.854285634 1.0000000000 1020Cu S 1021 9.0410679584 1.0000000000 1022Cu S 1023 2.7518135173 1.0000000000 1024Cu S 1025 1.0434856515 1.0000000000 1026Cu S 1027 0.11172292442 1.0000000000 1028Cu S 1029 0.41041020330E-01 1.0000000000 1030Cu P 1031 2530.0965671 0.19137941259E-02 1032 600.09792954 0.15797670964E-01 1033 194.08204479 0.76271259615E-01 1034Cu P 1035 73.671821377 0.23881452309 1036 30.447369690 0.44980015897 1037 13.122714875 0.39337682391 1038Cu P 1039 5.5214839972 1.0000000000 1040Cu P 1041 2.1457922130 1.0000000000 1042Cu P 1043 0.76797488702 1.0000000000 1044Cu D 1045 47.313743703 0.32399760431E-01 1046 13.154688449 0.16822706530 1047 4.3662885749 0.38494429603 1048Cu D 1049 1.4122065936 1.0000000000 1050Cu D 1051 0.38840713001 1.0000000000 1052end 1053basis "Zn_Ahlrichs VTZ" SPHERICAL 1054#basis SET: (14s,9p,5d) -> [8s,5p,3d] 1055Zn S 1056 472745.94164 -0.21700994032E-03 1057 70858.099484 -0.16833756616E-02 1058 16127.639733 -0.87677495791E-02 1059 4569.7614320 -0.35768760798E-01 1060 1496.9765379 -0.11680698543 1061 549.25646888 -0.28670653074 1062Zn S 1063 218.59011012 -0.42684317028 1064 89.068823328 -0.33251989916 1065Zn S 1066 22.475751693 1.0000000000 1067Zn S 1068 9.7836990852 1.0000000000 1069Zn S 1070 3.0476097903 1.0000000000 1071Zn S 1072 1.1751310173 1.0000000000 1073Zn S 1074 0.14336738100 1.0000000000 1075Zn S 1076 0.50761504256E-01 1.0000000000 1077Zn P 1078 2738.9909849 -0.18709110259E-02 1079 649.72995198 -0.15461531483E-01 1080 210.29129074 -0.74752628792E-01 1081Zn P 1082 79.954360369 -0.23286955460 1083 33.131290448 -0.44019359575 1084 14.326395837 -0.38736391445 1085Zn P 1086 6.0658646628 1.0000000000 1087Zn P 1088 2.3753719617 1.0000000000 1089Zn P 1090 0.86596317258 1.0000000000 1091Zn D 1092 56.079664803 0.29598233794E-01 1093 15.748259098 0.15879184876 1094 5.3098927689 0.37984178082 1095Zn D 1096 1.7734652510 1.0000000000 1097Zn D 1098 0.51963233927 1.0000000000 1099end 1100basis "Ga_Ahlrichs VTZ" SPHERICAL 1101#basis SET: (14s,11p,5d) -> [8s,6p,2d] 1102Ga S 1103 505335.63296 0.20973735734E-03 1104 75742.783844 0.16269717355E-02 1105 17239.466305 0.84741210878E-02 1106 4884.9379362 0.34571148247E-01 1107 1600.5426736 0.11286665876 1108 587.75692288 0.27673631539 1109Ga S 1110 234.30109797 0.38518444468 1111 95.611618032 0.30199565005 1112Ga S 1113 24.169750218 1.0000000000 1114Ga S 1115 10.570603407 1.0000000000 1116Ga S 1117 3.3873246666 1.0000000000 1118Ga S 1119 1.3329947879 1.0000000000 1120Ga S 1121 0.19249282002 1.0000000000 1122Ga S 1123 0.70551923431E-01 1.0000000000 1124Ga P 1125 2971.6078970 0.15991735684E-02 1126 705.19903787 0.13222475234E-01 1127 228.76520451 0.63791572879E-01 1128Ga P 1129 87.456391077 0.21775082725 1130 36.540231966 0.41394918898 1131 15.974579723 0.37538235687 1132Ga P 1133 6.8870611525 1.0000000000 1134Ga P 1135 2.8318589081 0.58552518446 1136 1.1078009985 0.33671542689 1137Ga P 1138 0.23450858657 1.0000000000 1139Ga P 1140 0.63626881249E-01 1.0000000000 1141Ga D 1142 65.344641807 0.27378344748E-01 1143 18.500577517 0.15105668772 1144 6.3162058406 0.37491843310 1145 2.1638832514 0.47510265366 1146Ga D 1147 0.66688378425 1.0000000000 1148end 1149basis "Ge_Ahlrichs VTZ" SPHERICAL 1150#basis SET: (14s,11p,5d) -> [8s,6p,2d] 1151Ge S 1152 538981.20859 -0.21200860409E-03 1153 80785.768954 -0.16445989897E-02 1154 18387.321539 -0.85660702046E-02 1155 5210.3369514 -0.34946370611E-01 1156 1707.4890772 -0.11406152082 1157 627.54854073 -0.27936327962 1158Ge S 1159 250.56696133 -0.39100943355 1160 102.39333101 -0.30845092051 1161Ge S 1162 25.923923344 1.0000000000 1163Ge S 1164 11.389081191 1.0000000000 1165Ge S 1166 3.7472808901 1.0000000000 1167Ge S 1168 1.5027733307 1.0000000000 1169Ge S 1170 0.24441033890 1.0000000000 1171Ge S 1172 0.91205393545E-01 1.0000000000 1173Ge P 1174 3196.8571212 0.15092965988E-02 1175 758.78574707 0.12488543624E-01 1176 246.40186162 0.60253286742E-01 1177Ge P 1178 94.429089481 0.22636609656 1179 39.602333266 0.43152371868 1180 17.394023219 0.39496423014 1181Ge P 1182 7.5468872383 1.0000000000 1183Ge P 1184 3.1497947773 0.59773652861 1185 1.2651485767 0.34946772770 1186Ge P 1187 0.30024031728 1.0000000000 1188Ge P 1189 0.87319187211E-01 1.0000000000 1190Ge D 1191 74.776447903 0.25760221955E-01 1192 21.307762727 0.14540991775 1193 7.3452966023 0.37136367703 1194 2.5656881541 0.48003150467 1195Ge D 1196 0.81988587339 1.0000000000 1197end 1198basis "As_Ahlrichs VTZ" SPHERICAL 1199#basis SET: (14s,11p,5d) -> [8s,6p,2d] 1200As S 1201 573690.51140 -0.21423470465E-03 1202 85988.183455 -0.16618749677E-02 1203 19571.474270 -0.86561820675E-02 1204 5546.0309804 -0.35314044368E-01 1205 1817.8361947 -0.11523139395 1206 668.63675492 -0.28192647128 1207As S 1208 267.38795948 -0.39133530320 1209 109.41335253 -0.31052652260 1210As S 1211 27.737766818 1.0000000000 1212As S 1213 12.238528675 1.0000000000 1214As S 1215 4.1265920360 1.0000000000 1216As S 1217 1.6835020306 1.0000000000 1218As S 1219 0.29954009858 1.0000000000 1220As S 1221 0.11318866642 1.0000000000 1222As P 1223 3425.0975358 -0.14737377532E-02 1224 813.08797098 -0.12201465931E-01 1225 264.28414769 -0.58857336717E-01 1226As P 1227 101.51263702 -0.20573148845 1228 42.722350677 -0.39286343807 1229 18.845113977 -0.36196397606 1230As P 1231 8.2254455309 1.0000000000 1232As P 1233 3.4766363492 -0.59644553415 1234 1.4285918301 -0.35023592364 1235As P 1236 0.37149795090 1.0000000000 1237As P 1238 0.11244760708 1.0000000000 1239As D 1240 84.442621644 0.24520468921E-01 1241 24.188051726 0.14110224322 1242 8.4037833603 0.36874385234 1243 2.9811949434 0.48410290060 1244As D 1245 0.97923123794 1.0000000000 1246end 1247basis "Se_Ahlrichs VTZ" SPHERICAL 1248#basis SET: (14s,11p,5d) -> [8s,6p,2d] 1249Se S 1250 609461.56165 0.20666334290E-03 1251 91349.728469 0.16031495925E-02 1252 20791.844910 0.83504137596E-02 1253 5892.0009402 0.34066587387E-01 1254 1931.5795523 0.11113199915 1255 711.02173299 0.27160877452 1256Se S 1257 284.76563000 0.40353358477 1258 116.67280336 0.32201537581 1259Se S 1260 29.611379847 1.0000000000 1261Se S 1262 13.118921596 1.0000000000 1263Se S 1264 4.5252274573 1.0000000000 1265Se S 1266 1.8747678530 1.0000000000 1267Se S 1268 0.35857737666 1.0000000000 1269Se S 1270 0.13617743845 1.0000000000 1271Se P 1272 3656.2658173 0.14714128997E-02 1273 868.08211673 0.12188231954E-01 1274 282.38879090 0.58780468899E-01 1275Se P 1276 108.68249518 0.22385125713 1277 45.880428373 0.42784037994 1278 20.313633210 0.39569867976 1279Se P 1280 8.9138677790 1.0000000000 1281Se P 1282 3.8029430087 0.58895017030 1283 1.5911663461 0.34147004237 1284Se P 1285 0.44755579009 1.0000000000 1286Se P 1287 0.13236319065 1.0000000000 1288Se D 1289 94.493793993 0.23490451687E-01 1290 27.186508933 0.13749365615 1291 9.5088741989 0.36646762776 1292 3.4175441801 0.48752298742 1293Se D 1294 1.1481458665 1.0000000000 1295end 1296basis "Br_Ahlrichs VTZ" SPHERICAL 1297#basis SET: (14s,11p,5d) -> [8s,6p,2d] 1298Br S 1299 646312.41039 0.20844173405E-03 1300 96873.038900 0.16169556764E-02 1301 22048.967574 0.84224934763E-02 1302 6248.3557482 0.34360876797E-01 1303 2048.7467977 0.11206361063 1304 754.70826963 0.27360431084 1305Br S 1306 302.69689103 0.40561279803 1307 124.16866898 0.32541501049 1308Br S 1309 31.544281070 1.0000000000 1310Br S 1311 14.029435981 1.0000000000 1312Br S 1313 4.9416679228 1.0000000000 1314Br S 1315 2.0756618020 1.0000000000 1316Br S 1317 0.42101474441 1.0000000000 1318Br S 1319 0.16058114367 1.0000000000 1320Br P 1321 3890.7181798 0.15119787124E-02 1322 923.85869493 0.12529302998E-01 1323 300.75537085 0.60405586937E-01 1324Br P 1325 115.96376914 0.21102288964 1326 49.093271078 0.40341288321 1327 21.810392052 0.37386481043 1328Br P 1329 9.6190135611 1.0000000000 1330Br P 1331 4.1341549028 0.59931625011 1332 1.7549598851 0.33979400209 1333Br P 1334 0.52801532318 1.0000000000 1335Br P 1336 0.15604837959 1.0000000000 1337Br D 1338 104.85732970 0.22649313036E-01 1339 30.280080540 0.13456249533 1340 10.651497127 0.36469674660 1341 3.8705893430 0.49046476885 1342Br D 1343 1.3242996938 1.0000000000 1344end 1345basis "Kr_Ahlrichs VTZ" SPHERICAL 1346#basis SET: (14s,11p,5d) -> [8s,6p,2d] 1347Kr S 1348 684221.99700 0.20938881047E-03 1349 102555.20043 0.16243059281E-02 1350 23342.393775 0.84608205581E-02 1351 6615.0835507 0.34516931725E-01 1352 2169.3438677 0.11254581180 1353 799.69607957 0.27450858880 1354Kr S 1355 321.18212105 0.33928755318 1356 131.90111670 0.27359932213 1357Kr S 1358 33.536473012 1.0000000000 1359Kr S 1360 14.969888552 1.0000000000 1361Kr S 1362 5.3755395083 1.0000000000 1363Kr S 1364 2.2858479626 1.0000000000 1365Kr S 1366 0.48690237132 1.0000000000 1367Kr S 1368 0.18641011710 1.0000000000 1369Kr P 1370 4128.6993199 -0.0015636044631 1371 980.47534405 -0.012961443065 1372 319.40135820 -0.062464453956 1373Kr P 1374 123.36181040 -0.21245676823 1375 52.362318744 -0.40604315810 1376 23.335425093 -0.37652208104 1377Kr P 1378 10.340745051 1.0000000000 1379Kr P 1380 4.4694078019 0.55671930670 1381 1.9177854904 0.30604453289 1382Kr P 1383 0.61259063615 1.0000000000 1384Kr P 1385 0.18236405019 1.0000000000 1386Kr D 1387 115.56236667 0.021944058194 1388 33.477247149 0.13211460240 1389 11.834799736 0.36327650298 1390 4.3415492653 0.49302860092 1391Kr D 1392 1.5081356984 1.0000000000 1393end 1394