####################################################################
#                                                                  #
#    Primary Basis Sets Optimised from Molecular Calculations      #
#                                                                  #
#                             by                                   #
#                                                                  #
#                 Sanliang Ling  &  Ben Slater                     #
#                                                                  #
#                   University College London                      #
#                                                                  #
#                   E-mail: S.Ling@ucl.ac.uk                       #
#                                                                  #
#                    Updated 16 August 2016                        #
#                                                                  #
# The basis sets in this library were optimised following the      #
# strategy of fitting primary MOLOPT basis sets as described by    #
# VandeVondele and Hutter in J. Chem. Phys. 127, 114105 (2007),    #
# and the molecules used in the basis set optimisations were taken #
# from Phys. Chem. Chem. Phys. 7, 3297 (2005). The basis sets      #
# included in this library have not been exhaustively tested. If   #
# you encounter problems when using these basis sets, please get   #
# in touch with the authors.                                       #
#                                                                  #
####################################################################

Li TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q3
 1
 2 0 1 5 4 1
      7.13312757  0.47266493  0.08498231 -0.03680783  0.23206542 -0.02748483
      1.99999705  0.71198626  0.23222511 -0.02411780  0.39543883 -0.02079119
      0.61203094  0.31916594  0.25557879 -0.48603249 -0.77227442 -0.39476639
      0.08436674  0.18424503 -0.86749999 -0.45250305  0.07480199 -0.87674744
      0.03261317  0.36585557 -0.34781138  0.74637586 -0.43332511 -0.27255410

Li TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q3
 1
 2 0 1 5 4 2
      7.13312757  0.40262903 -0.00444052 -0.18113337  0.57978381 -0.02839392  0.03564938
      1.99999705  0.66106928  0.16355960 -0.06180937  0.30549354 -0.01587817  0.07327702
      0.61203094  0.57981129  0.20818460  0.03435861 -0.73188840 -0.40075981  0.43034594
      0.08436674  0.18165704 -0.89286956 -0.37257925 -0.15809772 -0.89080682  0.01750450
      0.03261317  0.17803613 -0.36424120  0.90739985  0.09934242 -0.21165171 -0.89880786

Be TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q4
 1
 2 0 1 6 4 1
     14.92741041 -0.24225309  0.07912080  0.07160832 -0.07133780 -0.01902671
      6.93461196 -0.51554840  0.17004907  0.15058196 -0.23402160 -0.01755883
      2.22220838 -0.64838710  0.35793037 -0.04426985  0.53637823 -0.10032566
      0.73291399 -0.27892924  0.12004614  0.05480791 -0.79848899 -0.43254014
      0.22500713 -0.14719090 -0.49696063  0.83568717  0.12124207 -0.80682209
      0.07414407 -0.39452602 -0.75850387 -0.51851765 -0.01260568 -0.38885934

Be TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q4
 1
 2 0 1 6 4 2
     14.92741041 -0.22919042  0.11354867 -0.00988968  0.12253041 -0.01760319  0.02516624
      6.93461196 -0.47761278  0.25262577 -0.02610249  0.31628482 -0.01897693  0.02023791
      2.22220838 -0.68041592  0.30210288 -0.15468988 -0.53493731 -0.08845080  0.13033322
      0.73291399 -0.17533668  0.20158832 -0.13732148  0.76649660 -0.42730455  0.55382567
      0.22500713 -0.24214198 -0.11094373  0.95449210  0.05391550 -0.79615818  0.11483132
      0.07414407 -0.40867625 -0.88265191 -0.21302475  0.09147880 -0.41838909 -0.81367146

B TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q3
 1
 2 0 2 4 3 3 1
      3.05344407  0.44413097 -0.46239620  0.76498434 -0.13632461 -0.10291195  0.18482843 -0.05565535
      0.91548397  0.05680041  0.05254337 -0.08062152 -0.40402971 -0.31798566  0.82119618 -0.50013171
      0.32992005 -0.79962910  0.18051956  0.56679648 -0.74214990 -0.40195506 -0.53441638 -0.71513624
      0.10165538 -0.40014334 -0.86651119 -0.29502692 -0.51709683  0.85248248  0.07664473 -0.48512979

B TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q3
 1
 2 0 2 4 3 3 2
      3.05344407  0.02740202  0.23465468  0.96625039 -0.17029278 -0.07776348  0.18490986 -0.02098996  0.06507035
      0.91548397  0.05577852  0.02618793  0.09763084 -0.54518632 -0.23004385  0.76272568 -0.13851659  0.56915861
      0.32992005 -0.88001782  0.46538603 -0.08324513 -0.64471759 -0.45855872 -0.61067687 -0.29816470  0.75338331
      0.10165538 -0.47085721 -0.85303412  0.22338005 -0.50804673  0.85484301 -0.10550664 -0.94417710 -0.32285897

Na DZVPd-MOLOPT-SR-GTH DZVPd-MOLOPT-SR-GTH-q9
 1
 2 0 2 7 3 2 1
     23.51880076  0.05121893  0.00522192 -0.01170793 -0.06471160 -0.01510349  0.00098267
     11.13565610  0.26017475  0.08656604  0.06667243 -0.16399031 -0.01457466 -0.00107585
      4.64781382 -0.12431474 -0.05581612 -0.05994707 -0.43432621 -0.09734026  0.01302404
      1.86670826 -0.68502106 -0.17485523  0.02908035 -0.64465460 -0.07585091  0.04832689
      0.73468370 -0.52211729 -0.07398758  0.56864551 -0.53705879 -0.15980590  0.11374858
      0.27567300 -0.28051081 -0.33142405 -0.78093699 -0.23260091  0.15678192  0.42883835
      0.04989511 -0.30607995  0.91840797 -0.24032913 -0.14888064  0.96654668  0.89479142

Na TZVPd-MOLOPT-SR-GTH TZVPd-MOLOPT-SR-GTH-q9
 1
 2 0 2 7 4 3 1
     23.51880076  0.32906202 -0.03266532 -0.19034067  0.60842280 -0.06749866  0.00536870  0.00005787  0.00120081
     11.13565610  0.44095492 -0.06788895 -0.04010760  0.35086493 -0.14704884  0.00581279  0.09917271 -0.00150020
      4.64781382 -0.15227815  0.02068139 -0.03814992 -0.03740572 -0.43284505  0.00644692  0.10554678  0.01366167
      1.86670826 -0.69528455  0.16050406 -0.02192426  0.13994680 -0.59022330  0.01600724  0.34865642  0.04945231
      0.73468370 -0.33599343  0.02462996  0.40914772  0.67746728 -0.54062118 -0.03251378  0.15295063  0.11161920
      0.27567300 -0.22010460  0.02140430 -0.89039559  0.16360280 -0.34157775  0.45644431 -0.81328648  0.44241019
      0.04989511  0.17126029  0.98339718  0.00442195  0.00184865  0.17075002  0.88895503  0.41549315  0.88835720

Na TZV2Pd-MOLOPT-SR-GTH TZV2Pd-MOLOPT-SR-GTH-q9
 1
 2 0 2 7 4 3 2
     23.51880076  0.05987016 -0.02075994  0.05583781  0.05701398 -0.06705106  0.00687956 -0.00689566 -0.03777063  0.30363030
     11.13565610  0.26471133 -0.18218870  0.48384236  0.45982928 -0.14918512  0.06365543  0.07244818 -0.11220599  0.86210809
      4.64781382 -0.16220099  0.18235267 -0.37817714 -0.47845872 -0.43459541  0.07751057  0.06032968 -0.00800104  0.17051177
      1.86670826 -0.46853792 -0.21689620 -0.27104215  0.51164897 -0.59805071  0.22222589  0.25121619  0.09264357 -0.33426536
      0.73468370 -0.71872916 -0.29715661  0.08594014  0.01610544 -0.54579628  0.07423963  0.11554667  0.10325546  0.07408220
      0.27567300  0.29553362  0.03666608 -0.71428441  0.44920875 -0.28958703 -0.04226864 -0.94907090  0.43766473  0.06368780
      0.04989511 -0.27675768  0.89243117  0.16943726  0.30422219  0.21202808  0.96602809 -0.11776189  0.88041141  0.11927436

Mg SZV-MOLOPT-SR-GTH-q2
 1
 2 0 0 4 1
      1.45920927 -0.04640760
      0.66519165 -0.22631046
      0.11168453  0.93716954
      0.03989023  0.26142526

Mg DZVP-MOLOPT-SR-GTH-q2
 1
 2 0 1 4 2 1
      1.45920927  0.09820758 -0.11426675 -0.05305226
      0.66519165 -0.07142564 -0.23288441  0.07892509
      0.11168453  0.10631928  0.95961265  0.98269301
      0.03989023  0.98688898 -0.10886471  0.15896770

Mg TZVP-MOLOPT-SR-GTH-q2
 1
 2 0 1 4 3 1
      1.45920927  0.55026938 -0.11488140  0.51847834 -0.05298440
      0.66519165  0.35378704 -0.26510705  0.49521462  0.07873988
      0.11168453  0.02498175  0.94091985  0.31915580  0.98225857
      0.03989023  0.75591947  0.17660788 -0.61974372  0.16174294

Mg TZV2P-MOLOPT-SR-GTH-q2
 1
 2 0 1 4 3 2
      1.45920927  0.21567431 -0.65670783  0.38433525 -0.03287411  0.06067532
      0.66519165 -0.03641401 -0.54119840  0.32753012  0.05053735 -0.09255099
      0.11168453  0.74415627  0.42526248  0.50086946  0.94579717 -0.31139014
      0.03989023  0.63118148 -0.30820602 -0.70295108  0.31911282  0.94381619

Mg DZVPd-MOLOPT-SR-GTH-q10
 1
 2 0 2 7 3 2 1
     30.65304796  0.06810621 -0.00364941  0.01839392  0.06366735  0.00349649  0.00179711
     12.92438907  0.24224923 -0.01816235  0.03197839  0.23462454  0.02811018 -0.00354478
      4.96837710 -0.25303586  0.02445311 -0.02015865  0.52721078  0.04114239  0.03735668
      1.85182756 -0.68475921  0.12075924 -0.41519830  0.69028150  0.11157420  0.00310121
      0.67356533 -0.39526519  0.20530436 -0.22554859  0.42385151 -0.07421312  0.37851970
      0.16862642 -0.49593555 -0.42201445  0.74389330  0.07957485 -0.75561818  0.77646853
      0.05942825  0.03959656 -0.87420249 -0.47073732  0.02181242 -0.63921019  0.50239280

Mg TZVPd-MOLOPT-SR-GTH TZVPd-MOLOPT-SR-GTH-q10
 1
 2 0 2 7 4 3 1
     30.65304796  0.05566220 -0.04639911 -0.03082174  0.01105068  0.06131858  0.00222323  0.01738808  0.00190726
     12.92438907  0.15485578 -0.07839258 -0.17279410  0.00721870  0.21848260  0.02523116  0.09485139 -0.00376032
      4.96837710 -0.14946811  0.08364649  0.18829031 -0.00804993  0.50417910  0.03433323  0.15879257  0.03813609
      1.85182756 -0.59677823 -0.24360391  0.58582055  0.41299450  0.61928348  0.11468797  0.37245249  0.00400604
      0.67356533 -0.43060617  0.86707446 -0.07282205 -0.13341521  0.49254593 -0.12377998 -0.21816027  0.38070703
      0.16862642  0.15777521 -0.01742454  0.62102138 -0.75436198  0.18838913 -0.76750646 -0.48940526  0.78380264
      0.05942825 -0.61977557 -0.41622157 -0.44674674 -0.49227523 -0.18084476 -0.61695923  0.73461114  0.48910877

Mg TZV2Pd-MOLOPT-SR-GTH TZV2Pd-MOLOPT-SR-GTH-q10
 1
 2 0 2 7 4 3 2
     30.65304796  0.03832856  0.03410565 -0.05726010  0.01405796  0.04772165  0.00155455 -0.04227873  0.73973774  0.57597186
     12.92438907  0.12041741  0.09806039 -0.18478952 -0.04630135  0.19835753  0.02133294 -0.13253516  0.22469474  0.18056290
      4.96837710 -0.11770704 -0.09357593  0.20020398  0.05166972  0.40635317  0.02811438 -0.33864886  0.06270355  0.00078117
      1.85182756 -0.70245366 -0.26378306  0.16003309  0.58694747  0.65107036  0.09890907 -0.31886930 -0.14233579 -0.11652749
      0.67356533 -0.31342679 -0.14348634  0.59635713 -0.69376998  0.07675577 -0.11283400 -0.53561612  0.26242529 -0.27803803
      0.16862642  0.61383391 -0.35563189  0.59497428  0.35008314 -0.33917005 -0.74427349 -0.44173649  0.46697832 -0.62987964
      0.05942825  0.04130455 -0.87396833 -0.43271893 -0.21588532  0.49843119 -0.64984193  0.53129136  0.30194928 -0.38473456

Al TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q3
 1
 2 0 2 4 3 3 1
      1.21290232  0.22135382  0.03053096  0.97164651  0.06278115 -0.09053357 -0.01674916  0.25867854
      0.45418145  0.33360959 -0.06022193 -0.14800945  0.06751615  0.14046136  0.98746061  0.36218312
      0.24241850 -0.87948583  0.26616966  0.16343141 -0.87658124  0.47104607 -0.00957066  0.76394631
      0.07826850 -0.25731653 -0.96155857  0.08536058 -0.47234037 -0.86613502  0.15668250  0.46722033

Al TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q3
 1
 2 0 2 4 3 3 2
      1.21290232  0.04191316 -0.11967210  0.97843688  0.07729376 -0.08198910 -0.01592266  0.23990516  0.33485365
      0.45418145  0.29645712 -0.18633404 -0.18838758  0.16891462  0.20336075  0.96423423  0.38499176  0.70437400
      0.24241850 -0.67256811  0.64572165  0.04808153 -0.93924586  0.31372965  0.09638002  0.72839371 -0.04237445
      0.07826850 -0.67676333 -0.73075424 -0.06971057 -0.28863600 -0.92384842  0.24639340  0.51348755 -0.62444752

K TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q9
 1
 2 0 2 6 4 3 1
      2.89127038 -0.09839362  0.04530168  0.43142302  0.12309905  0.59755273 -0.02037961 -0.08395148 -0.16314390
      2.71495799 -0.39015931 -0.03047931 -0.47205047  0.31115909 -0.60247875  0.00729365  0.16535512  0.31613258
      0.95406264  0.61132652 -0.07245108  0.06915278 -0.51599814 -0.33088248 -0.05135055  0.04839605  0.32589457
      0.40759626  0.65962578 -0.19729201 -0.25707248  0.65557913 -0.32776816 -0.03938392  0.22458451  0.41014212
      0.16333988 -0.00962440 -0.05116848  0.71989304  0.42128260 -0.24975019  0.15472773 -0.94251632  0.59600176
      0.03685406  0.17080836  0.97479601 -0.04391101  0.12045557  0.02568558  0.98559770  0.15650062  0.49376343

K TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q9
 1
 2 0 2 6 4 3 2
      2.89127038  0.00160219  0.06185237  0.41850384  0.07890348  0.60024535 -0.08096583  0.01239564 -0.16168246 -0.17697224
      2.71495799 -0.43398784  0.07656486 -0.37368664  0.25379611 -0.62525588  0.10799255  0.10945605  0.31173721  0.29531942
      0.95406264  0.51915908 -0.27786937 -0.14408753 -0.64641906 -0.32463550 -0.03697918 -0.16121396  0.32005087  0.19821937
      0.40759626  0.69726468  0.03364583 -0.30707066  0.64137575 -0.35964177  0.02530951  0.05385659  0.39792856  0.48251640
      0.16333988  0.15294030 -0.11237219  0.75264243  0.23698163 -0.04695695 -0.14286236 -0.96620457  0.59764908  0.03437196
      0.03685406  0.18043574  0.94833600  0.06073377 -0.20971656  0.10874391  0.97947152 -0.15944897  0.50863993 -0.77985437

Ca TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q10
 1
 2 0 2 6 4 3 1
      5.28498554 -0.16728826  0.23788167 -0.39865948 -0.14207526  0.06873510  0.03729436  0.04279141 -0.08760041
      4.09175205  0.44311899 -0.32892965  0.60339291  0.06903192  0.02428677 -0.05305791  0.01172939  0.21914182
      1.42952037 -0.15382953  0.11159745 -0.22340936  0.06887016 -0.56083219 -0.12223895  0.07181411  0.40045295
      0.61437553 -0.86241138 -0.30635494  0.39106017 -0.01658641 -0.73765765 -0.33477689  0.11817716  0.38460365
      0.24297057 -0.04319329 -0.13509726 -0.18429198  0.96307022 -0.27888535  0.41271453 -0.86344695  0.71464762
      0.05500016 -0.07986007  0.84300592  0.49008599  0.20622018 -0.24132354  0.83572889  0.48308133  0.35397639

Ca TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q10
 1
 2 0 2 6 4 3 2
      5.28498554 -0.13908377  0.22296271 -0.43662153 -0.18725177  0.06234884  0.05598970  0.03032640 -0.09326327 -0.07075446
      4.09175205  0.37216176 -0.31228940  0.65385236  0.04871719  0.02830989 -0.04367918  0.02887279  0.23358889  0.17160951
      1.42952037 -0.12163674  0.10801144 -0.21237528  0.08814995 -0.55046080 -0.15211638  0.09206448  0.41126468  0.21249173
      0.61437553 -0.86416022 -0.36622031  0.21893727  0.23667262 -0.70941811 -0.35653421  0.19949147  0.44187009  0.47399032
      0.24297057  0.19649026  0.07843307 -0.19319444  0.94532907 -0.26374013  0.08581567 -0.95745693  0.67124207 -0.08012302
      0.05500016 -0.20487683  0.83715436  0.50147567  0.07163802 -0.34564601  0.91506115  0.18234632  0.34897632 -0.83024377

Sc TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q11
 1
 2 0 3 6 4 3 3 1
      7.59635856  0.00668019  0.00765231  0.00387730  0.05151875 -0.13040364  0.03541153  0.03158168  0.06002239 -0.03441130  0.04905328  0.00188548
      3.53190804  0.56065416 -0.07276157  0.44944982  0.51025741  0.09196636 -0.04327134 -0.04117327  0.26385983 -0.03160461  0.30258373 -0.01710774
      1.35843299 -0.53748740  0.05772640 -0.25618757  0.09831678  0.71574007 -0.14075309  0.01556145  0.44684322 -0.09703680  0.58869559 -0.17074477
      0.54334848 -0.60549614 -0.16060022  0.43194089  0.55949750  0.60881525 -0.27306885 -0.12769855  0.58273690 -0.39069892  0.04467497 -0.69735363
      0.19728366  0.16813367  0.09761258 -0.71371685  0.64087239  0.06153352  0.45028065 -0.88915066  0.59821152  0.21460125 -0.69798174 -0.66816333
      0.05442881 -0.04283777  0.97774956  0.19074346  0.05968362  0.29632895  0.83650638  0.43608416  0.17224143  0.88865152  0.26514148 -0.19443678

Sc TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q11
 1
 2 0 3 6 4 3 3 2
      7.59635856  0.00461937  0.00673780 -0.02127004  0.07379229 -0.13466822 -0.00089306  0.03424839  0.05314173 -0.05974131  0.01963557  0.00125809  0.00252990
      3.53190804  0.60681259 -0.08374008 -0.03132288  0.67555536  0.10195030 -0.01954001 -0.03475511  0.22391821 -0.23156795  0.23455853 -0.01135934  0.00463843
      1.35843299 -0.58739564  0.02323915 -0.09256775  0.04407867  0.72126685  0.10088695  0.00161410  0.36717617 -0.45939011  0.45533954 -0.08773784  0.35544080
      0.54334848 -0.51023446 -0.37310475  0.21365305  0.64330302  0.66863839 -0.08731027 -0.08393059  0.56344177 -0.40738987 -0.15978520 -0.51663492  0.68186926
      0.19728366 -0.13059587  0.32481076 -0.87592496  0.24587941 -0.06448892  0.23787345 -0.96810873  0.68582559  0.54212132 -0.36394256 -0.76390993 -0.20338457
      0.05442881 -0.09658691  0.86469241  0.42083907  0.24888000  0.00293654  0.96188999  0.23094948  0.15618862  0.52144603  0.76110259 -0.37643250 -0.60607173

Ti TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q12
 1
 2 0 3 6 4 3 3 1
      7.88456993 -0.00596180 -0.00114565 -0.20451316 -0.01400306 -0.15094494  0.01844905 -0.00801181  0.07320298 -0.09665507  0.01008161  0.00602792
      3.89469846  0.38022594 -0.32362206 -0.84811692 -0.00277566  0.13905579 -0.02969644  0.00325245  0.26829316 -0.22985490 -0.06208662 -0.01864667
      1.51358883 -0.59816358  0.25350524 -0.32935605 -0.02608852  0.67519391  0.17804108  0.35171672  0.46273015 -0.65442032  0.10583181 -0.03905058
      0.59676808 -0.69815989 -0.31441750 -0.20203017  0.13595979  0.63177335 -0.15202784  0.09157636  0.51986893 -0.12614789 -0.44795517 -0.43043977
      0.22222213  0.02145075  0.75920016 -0.27838130 -0.40576801  0.30152252 -0.38107944 -0.83613826  0.57610209  0.69288732 -0.14749379 -0.76461908
      0.07707846  0.09851727  0.39466352 -0.10992871  0.90331770  0.10926529  0.89372542 -0.41073977  0.32616497  0.11641495  0.87316951 -0.47767173

Ti TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q12
 1
 2 0 3 6 4 3 3 2
      7.88456993 -0.00711052 -0.05401697  0.02415794  0.24126898 -0.14599251 -0.04608420  0.00854154  0.07299844 -0.01967990  0.06579174  0.00569207 -0.00142206
      3.89469846  0.40748180 -0.22131904  0.36485267  0.77692586  0.13694724  0.03542546 -0.01423412  0.27340604 -0.08064236  0.21448502 -0.01677832  0.00700278
      1.51358883 -0.61829947 -0.04968812 -0.15864514  0.40404935  0.64424457  0.21416309  0.36995222  0.45774811 -0.12129995  0.42980031 -0.04885228  0.19645195
      0.59676808 -0.67183780 -0.08732850  0.38641119  0.08888227  0.63888854  0.11570520  0.02000790  0.55956451 -0.20767208  0.33230621 -0.40340045  0.69461549
      0.22222213 -0.01566521 -0.12028576 -0.83171506  0.31461897  0.19577149  0.32156609 -0.90010247  0.63016246  0.32859804 -0.69955753 -0.73435441  0.11066518
      0.07707846 -0.00153759  0.96100791  0.00819165  0.26083416 -0.31364875  0.91321575  0.22863730 -0.01303350  0.90955564  0.40636333 -0.54340706 -0.68309451

V TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q13
 1
 2 0 3 6 4 3 3 1
      7.98462375  0.02087541 -0.00975098  0.02120107  0.03099923 -0.17157839 -0.01684344  0.01682335  0.09036199 -0.01161683  0.09137089 -0.00318569
      4.19216995  0.42475532 -0.25067357  0.26611498  0.33725015  0.19107997 -0.00355376 -0.01871944  0.30728774  0.04029333  0.33566567 -0.01236813
      1.67440329 -0.60690412  0.29451036 -0.14319412 -0.33682980  0.66551468 -0.01422047  0.37747378  0.49587427  0.03394291  0.72419759 -0.18175053
      0.66666458 -0.61757168 -0.08479144  0.28100055  0.72222853  0.63922519 -0.06264901  0.02670691  0.67892663 -0.28749821 -0.52617981 -0.77180670
      0.24241988  0.09883238  0.10332899 -0.87706388  0.45031275  0.23669763  0.69335240 -0.66031685  0.43624695  0.41501290 -0.26308693 -0.58022549
      0.06739027  0.24423739  0.91239512  0.24500289  0.21783356 -0.16280323  0.71752282  0.64818862 -0.01627523  0.86150940 -0.09185774 -0.18562438

V TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q13
 1
 2 0 3 6 4 3 3 2
      7.98462375  0.02505071  0.00126526  0.02486659  0.02372600 -0.15556376 -0.02644929  0.07245827  0.10318547 -0.03622826  0.06839584 -0.00364917  0.00299781
      4.19216995  0.49704089 -0.06967192  0.28638067  0.21049186  0.17709356  0.00914813 -0.07350461  0.36979884 -0.06711415  0.27164423  0.00183989  0.03468424
      1.67440329 -0.71303504  0.08510777 -0.15587176 -0.31639176  0.73334521  0.16087161  0.15906824  0.62264289 -0.15001178  0.60121485 -0.11210686  0.26816801
      0.66666458 -0.47948319 -0.16778279  0.31582010  0.80017348  0.62472119  0.00388274 -0.15942285  0.52490962 -0.27653388 -0.66152931 -0.66273377  0.58308677
      0.24241988  0.11800418  0.05404557 -0.88013352  0.43649766 -0.06681632  0.48554995 -0.85430420  0.42376888  0.43383913 -0.33843659 -0.64313782 -0.23085957
      0.06739027  0.00864496  0.97817631  0.13672752  0.15562361 -0.10909452  0.85881502  0.45693856  0.09903152  0.84082834  0.08894814 -0.36684199 -0.73047081

Cr TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q14
 1
 2 0 3 6 4 3 3 1
      8.51251479  0.01550141 -0.01045597  0.04276340  0.06510382 -0.13286058  0.00166522  0.05824482  0.14421456 -0.08258892  0.09109924  0.00256636
      4.47361032  0.28674863 -0.13761598  0.41582921  0.54969055  0.15293525 -0.01936534 -0.05077907  0.29789558 -0.17254113  0.19141987 -0.01266893
      1.93510080 -0.49224587  0.11001473 -0.37604895 -0.28005775  0.72311230 -0.10695752  0.25453370  0.54059229 -0.28126748  0.59104901 -0.08050059
      0.78775566 -0.80935665 -0.13454554  0.23815191  0.46841009  0.63471074 -0.13023824 -0.15310335  0.49710008 -0.39249053 -0.37755687 -0.61311603
      0.29376812  0.14062859  0.03012216 -0.77589399  0.60950902  0.14961957  0.50029143 -0.81676709  0.48761297  0.28573734 -0.61519667 -0.73022030
      0.09628516 -0.01985825  0.97459706  0.15848260  0.15575685  0.10403719  0.84907525  0.48856166  0.33666818  0.80535867  0.29104004 -0.29020615

Cr TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q14
 1
 2 0 3 6 4 3 3 2
      8.51251479  0.01662041  0.01952182  0.03347613  0.06751508 -0.12633884 -0.05943899  0.03631185  0.11966422 -0.10634803  0.09747119  0.00159966  0.01115048
      4.47361032  0.30661322  0.16311004  0.32185653  0.58403097  0.15098281  0.04796424 -0.03516253  0.24701203 -0.22155143  0.23001760 -0.00987044 -0.02225782
      1.93510080 -0.50682984 -0.15087553 -0.29968771 -0.33186297  0.71784086  0.03311044  0.27945911  0.42202596 -0.38596551  0.63907769 -0.09354006  0.17126800
      0.78775566 -0.77315026 -0.09227509  0.23763964  0.53886154  0.64323576  0.12947052 -0.10173080  0.48367069 -0.42824195 -0.37342288 -0.61887993  0.55713543
      0.29376812  0.08238963  0.06768057 -0.86525218  0.48566252 -0.02078527  0.79179695 -0.56401712  0.58310166  0.21696215 -0.51824078 -0.70110853 -0.12335120
      0.09628516 -0.21044297  0.96806779 -0.01846783 -0.13407713 -0.17822154  0.59107115  0.76868926  0.41546929  0.74844635  0.34807015 -0.34144506 -0.80276530

Mn TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q15
 1
 2 0 3 6 4 3 3 1
      8.54455330  0.06954904 -0.02009706  0.01006327  0.16040893 -0.12651574 -0.03352363  0.05691567  0.10355215 -0.12187871  0.14448459  0.00951332
      4.84805481  0.47460828 -0.12896001  0.11082480  0.53476071  0.16893987  0.01100656 -0.04385774  0.20798278 -0.24693091  0.21486929 -0.02835167
      2.16452653 -0.64155941  0.14019544 -0.12497354 -0.22702808  0.72467036 -0.01178373  0.05438810  0.32287306 -0.41486875  0.68091396 -0.04032253
      0.88960058 -0.57921040 -0.19151399  0.45596746  0.61151477  0.65558798 -0.02149100 -0.01453338  0.47907718 -0.44851817 -0.30273262 -0.61863574
      0.34242001 -0.11614613  0.37812984 -0.74703536  0.51169615  0.02258578  0.71637859 -0.69216717  0.65847594  0.16193903 -0.46335133 -0.66014667
      0.10192423  0.09662723  0.88524058  0.45390535  0.03122411  0.00049955  0.69638784  0.71594163  0.42269089  0.72433544  0.40369552 -0.42305550

Mn TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q15
 1
 2 0 3 6 4 3 3 2
      8.54455330  0.05554878  0.04479170  0.01561033  0.20697251 -0.12387672 -0.05048812  0.04410942  0.15276966 -0.08164544  0.12743541  0.01281050  0.00029485
      4.84805481  0.41901300  0.07923218  0.17942977  0.60193957  0.16421387  0.05599980 -0.01660926  0.30203109 -0.16226057  0.17515936 -0.01825985  0.02978957
      2.16452653 -0.60459358  0.01375012 -0.23701034 -0.23866769  0.64272049  0.30786680  0.14245477  0.50836534 -0.30417610  0.60735581 -0.00716463  0.05536796
      0.88960058 -0.66545940 -0.12780422  0.32909808  0.60681599  0.60547694  0.23871786  0.08186082  0.58419100 -0.19949279 -0.31000153 -0.22682718  0.84918031
      0.34242001 -0.05975892  0.49182191 -0.76130754  0.36858546  0.05897469  0.22880079 -0.96842361  0.51322821  0.41057682 -0.52419787 -0.60732696  0.25524326
      0.10192423 -0.09696239  0.85633182  0.47275009 -0.18381507 -0.41775400  0.88893025  0.18149283  0.14940214  0.81615668  0.46185926 -0.76102203 -0.45802900

Fe TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q16
 1
 2 0 3 6 4 3 3 1
      8.42436604 -0.12346091 -0.04339216  0.00171387  0.18038818 -0.11695999  0.00005311  0.03122085  0.17926425 -0.11902571  0.11510418  0.01888397
      4.82521953 -0.23277588 -0.02013019 -0.17382307  0.45961172  0.22260591 -0.03491223 -0.02077857  0.31403398 -0.20539462  0.06139502 -0.04401274
      2.19893926  0.58827203  0.00440145  0.28419646 -0.51238010  0.72296422 -0.20135886  0.11773090  0.50033874 -0.37147261  0.43152274  0.02227230
      0.89166067  0.74723365 -0.21661631 -0.32356753  0.51687424  0.58763635 -0.16446342 -0.06762488  0.55995011 -0.25802854 -0.18765417 -0.34106271
      0.31623054  0.07737204  0.16499335  0.85659493  0.47270304  0.21691877  0.70437742 -0.66767602  0.49866888  0.50101631 -0.60334473 -0.87882955
      0.10347405  0.14200092  0.96101358 -0.22486474  0.05546774  0.14737528  0.65957560  0.73100517  0.23810367  0.69861145  0.63050048 -0.32946177

Fe TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q16
 1
 2 0 3 6 4 3 3 2
      8.42436604 -0.16801727 -0.04475768 -0.02373497  0.06374591 -0.11175240 -0.01380747  0.03898046  0.21389965 -0.08560231  0.06836026  0.01502352 -0.01675865
      4.82521953 -0.34192616 -0.02420887 -0.26311477  0.31793820  0.22276587  0.02982510 -0.02264826  0.36074680 -0.12915582  0.01499914 -0.03663394  0.04626062
      2.19893926  0.67938449  0.02657534  0.41647385 -0.26423573  0.74187328  0.10962680  0.02242843  0.62066139 -0.29610536  0.29561961  0.01459179 -0.02822927
      0.89166067  0.57427847 -0.17404125 -0.30457178  0.72586522  0.61318532  0.02762480 -0.00427064  0.57875745 -0.07385197 -0.25636209 -0.33880977  0.34237364
      0.31623054 -0.22272918  0.21126384  0.77700943  0.54521202 -0.00291555  0.07086620 -0.99625639  0.28729107  0.68934104 -0.56143632 -0.78194070  0.41091691
      0.10347405  0.11785315  0.96009461 -0.24545708  0.02991278 -0.10726634  0.99051332  0.07013922  0.14625930  0.63848841  0.72579521 -0.52153236 -0.84303606

Co TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q17
 1
 2 0 3 6 4 3 3 1
      8.36526785  0.43998500 -0.18979877  0.21768217  0.42902944  0.06707176 -0.01301702  0.02965931  0.23620382 -0.09121535  0.14713208  0.00292173
      4.37645750 -0.04086988  0.26672904  0.02737069 -0.52966181 -0.33380216  0.01409626  0.02264774  0.38548375 -0.16295074  0.30156580 -0.02625921
      1.99999773 -0.81508599 -0.18216733 -0.24088290  0.09169429 -0.75458109  0.04926163  0.34809263  0.48734211 -0.22532589  0.55029627 -0.03281286
      0.83429983 -0.21990548 -0.51274781  0.29221210  0.36460625 -0.53016697 -0.06389185 -0.18978647  0.59871481 -0.14728603 -0.41889612 -0.51147079
      0.30748172  0.17499472  0.12585089 -0.83941037  0.38495219 -0.14206321  0.59160501 -0.75518596  0.44215536  0.52409151 -0.44740124 -0.71818059
      0.09584018 -0.24778240  0.76216688  0.32224690  0.49584106  0.11587019  0.80195167  0.52068626  0.06439642  0.78612338  0.45710218 -0.46993565

Co TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q17
 1
 2 0 3 6 4 3 3 2
      8.36526785  0.27835066 -0.09128529  0.30400918  0.54520447  0.06790445 -0.01198526  0.02512657  0.25266750 -0.13915145  0.05180989 -0.00280869  0.01338046
      4.37645750  0.15942718  0.02053202 -0.05424455 -0.44753494 -0.33378458 -0.02692030  0.01488206  0.42465885 -0.25943027  0.13573159 -0.03241325  0.02093290
      1.99999773 -0.84560696  0.04218388 -0.21244877 -0.07656323 -0.75777901 -0.11311112  0.30491477  0.57450524 -0.39816014  0.32881041 -0.08537722  0.17539398
      0.83429983 -0.41083496 -0.27658225  0.40168780  0.44826019 -0.51439603 -0.06252651 -0.15106339  0.46645017 -0.02938182 -0.58799232 -0.62074211  0.54902082
      0.30748172  0.08148606  0.23914771 -0.75574846  0.54025282 -0.20934097  0.72032433 -0.62648677  0.38155170  0.61310050 -0.37015121 -0.66292237 -0.03489292
      0.09584018 -0.08140892  0.92508193  0.35636028  0.06158186  0.03634417  0.68085301  0.70061997  0.25022043  0.61485429  0.62292013 -0.40849161 -0.81607497

Ni TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q18
 1
 2 0 3 6 4 3 3 1
     10.07742776 -0.10975784 -0.02401341  0.00087992  0.20817219 -0.18166336 -0.02915473  0.02349295  0.13008196 -0.10213250  0.03968621 -0.01749764
      5.84773585 -0.12122046 -0.06763578 -0.01899402  0.56511630  0.33649877  0.04891481 -0.00188208  0.36507774 -0.28438158  0.04259381  0.05028771
      2.49403283  0.59396845 -0.04570579  0.14915545 -0.56431229  0.63648981  0.25051949  0.33579923  0.54882934 -0.43618261  0.29707719  0.00576712
      0.98835485  0.65888538 -0.51059953 -0.23759110  0.42733019  0.53964514  0.06048786  0.13886094  0.41501072 -0.30361999 -0.36424685  0.47092680
      0.34497824  0.25255322  0.27249382  0.85750994  0.32069079  0.28889958  0.15585962 -0.92966826  0.37968323  0.41803635 -0.72339912  0.76836860
      0.09946577  0.35006746  0.81104560 -0.43083440  0.18277272 -0.27197037  0.95186466  0.05583891  0.48186102  0.67193847  0.50236825  0.43008065

Ni TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q18
 1
 2 0 3 6 4 3 3 2
     10.07742776 -0.21997475 -0.12954688  0.00722033  0.67841301 -0.15110851  0.03883825  0.09786654  0.14374061 -0.05737739  0.06817891 -0.01746677  0.01172035
      5.84773585 -0.25765086 -0.22244233 -0.12584940  0.17733690  0.29632734 -0.07663613 -0.14438282  0.41568984 -0.16009522  0.12969898  0.04087844  0.01982363
      2.49403283  0.63776358  0.43881092  0.22025432 -0.07109160  0.76234138 -0.01613237  0.00310833  0.58335113 -0.24148716  0.40234263 -0.02876096  0.23575031
      0.98835485  0.60342174 -0.14547039 -0.25964138  0.59163728  0.52872244 -0.14096352 -0.11467274  0.54518835 -0.17979280 -0.21843662  0.26080810  0.77511545
      0.34497824 -0.25979724  0.49572726  0.62910371  0.38332772 -0.11989578  0.01976420 -0.97789393  0.37178030  0.45694493 -0.71916903  0.69973214  0.23022827
      0.09946577 -0.21650024  0.68867615 -0.68732285  0.07923753  0.11945514  0.98594975 -0.01181921  0.17547400  0.81953474  0.50172858  0.66298622 -0.53859301

Cu TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q11
 1
 2 0 3 6 3 3 3 1
      5.80405115  0.01773461 -0.02530906 -0.00107226  0.00120906  0.00300759  0.04441662  0.41362551 -0.02065571  0.17357649 -0.00231584
      2.94777759 -0.07880257  0.08072380 -0.19800449 -0.00971040 -0.00818388 -0.19159142  0.49838381 -0.01459161  0.32983878  0.00284917
      1.27162121  0.23407342 -0.24425517  0.38241073  0.00061049  0.15494522  0.49902090  0.44620740 -0.11991079  0.46627512 -0.08751205
      0.51717377  0.16768640  0.04842521  0.85959346  0.09975382 -0.28142852  0.82355766  0.50818136  0.14279304 -0.40126295 -0.61482304
      0.19800662 -0.67590552  0.63832064  0.24586615  0.46885745 -0.82164113 -0.18451254  0.28779898  0.55451275 -0.49431980 -0.63890416
      0.06168423 -0.67358613 -0.72345303  0.12330461  0.87756808  0.47076512  0.00243660 -0.20087289  0.81062173  0.48816091 -0.45400690

Cu TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q11
 1
 2 0 3 6 3 3 3 2
      5.80405115  0.01968461 -0.02786331  0.00160004  0.00278394  0.02094846  0.03777994  0.43193514 -0.10104196  0.07407718  0.00050010  0.00546932
      2.94777759 -0.03741104  0.03242938 -0.18844074 -0.01769223 -0.08574747 -0.16491900  0.55440088 -0.12753330  0.15869768 -0.00322347 -0.01261357
      1.27162121  0.14531172 -0.13697708  0.42056964 -0.01264384  0.33120767  0.42071557  0.52653173 -0.16417157  0.34325686 -0.08283473  0.06512263
      0.51717377 -0.06035608  0.31987468  0.85842274  0.22909765  0.10811117  0.82851698  0.38777638 -0.04036246 -0.46623337 -0.47713470  0.56232109
      0.19800662 -0.68621330  0.64337120 -0.14982718  0.68932194 -0.67463808  0.05133929  0.23884777  0.35068536 -0.71583502 -0.60322028  0.33670467
      0.06168423 -0.70891882 -0.68056075  0.16813960  0.68692715  0.64473673 -0.32449452  0.14634635  0.90662237  0.34886818 -0.63371566 -0.75232638

Cu SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q11
 1
 2 0 2 9 1 1 1
     15.94251414 -0.00002558  0.00133101 -0.00276470
      7.16453832 -0.00184961 -0.01203683  0.14704283
      4.68507490  0.02016890  0.02668282  0.51760079
      2.39624042 -0.12710655 -0.04895960  0.51726395
      1.15212934  0.40168951  0.22783304  0.47542410
      0.53097816  0.11900217 -0.11087269  0.38459193
      0.23351729 -0.45931408 -0.60640254  0.24357784
      0.09636461 -0.74040338 -0.70041294  0.09797642
      0.03711349 -0.22079663 -0.27247268  0.00544262

Cu DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q11
 1
 2 0 3 9 2 2 2 1
     15.94251414  0.00115234 -0.00078919 -0.00102282  0.003509                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                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