diff --git a/data/BASIS_MOLOPT_UCL b/data/BASIS_MOLOPT_UCL index 7fb849fb84..9a0a66c41f 100644 --- a/data/BASIS_MOLOPT_UCL +++ b/data/BASIS_MOLOPT_UCL @@ -23,7 +23,7 @@ # # #################################################################### -Li TZVP-MOLOPT-SR-GTH +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 @@ -32,7 +32,7 @@ Li TZVP-MOLOPT-SR-GTH 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 +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 @@ -41,7 +41,7 @@ Li TZV2P-MOLOPT-SR-GTH 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 +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 @@ -51,7 +51,7 @@ Be TZVP-MOLOPT-SR-GTH 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 +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 @@ -61,7 +61,7 @@ Be TZV2P-MOLOPT-SR-GTH 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 +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 @@ -69,7 +69,7 @@ B TZVP-MOLOPT-SR-GTH 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 +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 @@ -77,7 +77,7 @@ B TZV2P-MOLOPT-SR-GTH 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 +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 @@ -88,7 +88,7 @@ Na DZVPd-MOLOPT-SR-GTH 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 +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 @@ -99,7 +99,7 @@ Na TZVPd-MOLOPT-SR-GTH 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 +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 @@ -153,7 +153,7 @@ Mg DZVPd-MOLOPT-SR-GTH-q10 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-q10 +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 @@ -164,7 +164,7 @@ Mg TZVPd-MOLOPT-SR-GTH-q10 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-q10 +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 @@ -175,7 +175,7 @@ Mg TZV2Pd-MOLOPT-SR-GTH-q10 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 +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 @@ -183,7 +183,7 @@ Al TZVP-MOLOPT-SR-GTH 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 +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 @@ -191,7 +191,7 @@ Al TZV2P-MOLOPT-SR-GTH 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 +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 @@ -201,7 +201,7 @@ K TZVP-MOLOPT-SR-GTH 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 +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 @@ -211,7 +211,7 @@ K TZV2P-MOLOPT-SR-GTH 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 +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 @@ -221,7 +221,7 @@ Ca TZVP-MOLOPT-SR-GTH 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 +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 @@ -231,7 +231,7 @@ Ca TZV2P-MOLOPT-SR-GTH 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 +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 @@ -241,7 +241,7 @@ Sc TZVP-MOLOPT-SR-GTH 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 +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 @@ -251,7 +251,7 @@ Sc TZV2P-MOLOPT-SR-GTH 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 +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 @@ -261,7 +261,7 @@ Ti TZVP-MOLOPT-SR-GTH 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 +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 @@ -271,7 +271,7 @@ Ti TZV2P-MOLOPT-SR-GTH 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 +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 @@ -281,7 +281,7 @@ V TZVP-MOLOPT-SR-GTH 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 +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 @@ -291,7 +291,7 @@ V TZV2P-MOLOPT-SR-GTH 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 +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 @@ -301,7 +301,7 @@ Cr TZVP-MOLOPT-SR-GTH 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 +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 @@ -311,7 +311,7 @@ Cr TZV2P-MOLOPT-SR-GTH 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 +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 @@ -321,7 +321,7 @@ Mn TZVP-MOLOPT-SR-GTH 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 +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 @@ -331,7 +331,7 @@ Mn TZV2P-MOLOPT-SR-GTH 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 +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 @@ -341,7 +341,7 @@ Fe TZVP-MOLOPT-SR-GTH 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 +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 @@ -351,7 +351,7 @@ Fe TZV2P-MOLOPT-SR-GTH 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 +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 @@ -361,7 +361,7 @@ Co TZVP-MOLOPT-SR-GTH 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 +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 @@ -371,7 +371,7 @@ Co TZV2P-MOLOPT-SR-GTH 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 +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 @@ -381,7 +381,7 @@ Ni TZVP-MOLOPT-SR-GTH 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 +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 @@ -391,7 +391,7 @@ Ni TZV2P-MOLOPT-SR-GTH 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 +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 @@ -401,7 +401,7 @@ Cu TZVP-MOLOPT-SR-GTH 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 +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 @@ -411,7 +411,7 @@ Cu TZV2P-MOLOPT-SR-GTH 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 +Cu SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q11 1 2 0 2 9 1 1 1 15.94251414 -0.00002558 0.00133101 -0.00276470 @@ -424,7 +424,7 @@ Cu SZV-MOLOPT-GTH 0.09636461 -0.74040338 -0.70041294 0.09797642 0.03711349 -0.22079663 -0.27247268 0.00544262 -Cu DZVP-MOLOPT-GTH +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 0.00350997 0.00313050 -0.00053699 0.00009592 @@ -437,7 +437,7 @@ Cu DZVP-MOLOPT-GTH 0.09636461 -0.07671734 -0.80968821 0.66934343 0.37457688 -0.28252146 0.54987110 -0.58669490 0.03711349 0.45376654 -0.52329080 0.23153902 0.66806773 -0.12949531 0.36295900 -0.27855978 -Zn TZVP-MOLOPT-SR-GTH +Zn TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q12 1 2 0 3 6 3 3 3 1 6.40081272 0.02358385 -0.02976684 -0.00487417 0.00719972 -0.00715441 -0.01324106 0.47260291 -0.00069335 0.01943827 -0.00336408 @@ -447,7 +447,7 @@ Zn TZVP-MOLOPT-SR-GTH 0.22222179 -0.68512495 0.57851632 0.06205254 -0.78449565 0.39046432 -0.45130728 0.04905354 0.52084730 -0.69750034 0.69477460 0.07983005 -0.60980944 -0.76421315 0.20712241 -0.54439678 -0.80289115 0.24117429 -0.07229984 0.78954089 0.60787845 0.55686326 -Zn TZV2P-MOLOPT-SR-GTH +Zn TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q12 1 2 0 3 6 3 3 3 2 6.40081272 0.02970191 -0.02381480 -0.00474371 0.00308251 0.00462651 0.00859269 0.47013885 -0.01500447 0.04986504 -0.00367491 0.00127604 @@ -457,7 +457,7 @@ Zn TZV2P-MOLOPT-SR-GTH 0.22222179 -0.79702286 0.40825060 0.08243697 -0.59988766 0.64395790 -0.44722063 0.10092058 0.62327560 -0.56809851 0.68358862 0.49886995 0.07983005 -0.40441648 -0.87195995 0.27378482 -0.70691120 -0.70395169 -0.06617802 -0.10071724 0.67869417 0.72703440 0.55641617 -0.82565536 -Ga TZVP-MOLOPT-SR-GTH +Ga TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q13 1 2 0 3 6 3 3 3 1 7.06665397 -0.01461527 -0.01585752 0.07788898 0.00987775 -0.02670579 -0.04459725 -0.49232413 -0.03411313 0.05475613 0.00656986 @@ -467,7 +467,7 @@ Ga TZVP-MOLOPT-SR-GTH 0.23219697 -0.91332401 -0.32905530 0.14481191 -0.75398461 0.18063727 -0.62231946 -0.09276170 0.66502777 0.17746018 0.53090721 0.07656167 -0.32777465 0.94110280 -0.00567301 -0.54707688 -0.70222125 0.45475340 -0.01583849 0.67098502 0.26797894 0.59327348 -Ga TZV2P-MOLOPT-SR-GTH +Ga TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q13 1 2 0 3 6 3 3 3 2 7.06665397 0.00297051 -0.03478218 0.07698693 0.00633552 -0.02937291 -0.05228606 -0.48176806 -0.06647516 0.10345008 0.00410291 0.00636240 @@ -477,7 +477,7 @@ Ga TZV2P-MOLOPT-SR-GTH 0.23219697 -0.84990718 -0.43411690 0.24532910 -0.73342440 0.31268294 -0.59218394 -0.11825458 0.66429449 0.09373930 0.57500000 -0.16495286 0.07656167 -0.35406634 0.88234173 0.30141445 -0.62593608 -0.65363282 0.42425904 -0.02304045 0.64758606 0.40293426 0.63136138 -0.52575453 -Ge TZVP-MOLOPT-SR-GTH +Ge TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q4 1 2 0 2 4 3 3 1 3.75162635 -0.06483880 0.02872933 -0.14903724 -0.00636526 -0.08555241 0.23270756 -0.01979894 @@ -485,7 +485,7 @@ Ge TZVP-MOLOPT-SR-GTH 0.32242832 -0.73034663 0.43324731 0.52775484 -0.91020147 0.40357635 0.09276309 0.83920494 0.11073993 -0.46826013 -0.88042094 0.07452467 -0.41371430 -0.87547510 -0.24894669 0.53474765 -Ge TZV2P-MOLOPT-SR-GTH +Ge TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q4 1 2 0 2 4 3 3 2 3.75162635 -0.07895785 0.03510157 -0.13492389 0.19278910 -0.03025275 0.18992766 0.01390439 -0.04721043 @@ -493,7 +493,7 @@ Ge TZV2P-MOLOPT-SR-GTH 0.32242832 -0.69679111 0.37442454 0.61161811 -0.57194035 0.50259061 0.64829083 0.24120222 0.95253917 0.11073993 -0.42071466 -0.90412979 0.07398873 -0.37194728 -0.86309904 0.34105418 0.96951052 -0.22801936 -As TZVP-MOLOPT-SR-GTH +As TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q5 1 2 0 2 4 3 3 1 1.09862414 0.44345396 0.05194639 0.87752695 0.36224833 -0.48874860 -0.17015583 -0.23201507 @@ -501,7 +501,7 @@ As TZVP-MOLOPT-SR-GTH 0.23471097 -0.65895255 0.16987093 0.43977299 -0.21357987 0.23387522 -0.94770587 0.86676851 0.09798186 0.18675781 0.97101906 -0.14449150 -0.79234111 -0.60939168 0.02785569 0.16789749 -As TZV2P-MOLOPT-SR-GTH +As TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q5 1 2 0 2 4 3 3 2 1.09862414 0.26239263 -0.75248475 -0.05753590 0.59264579 -0.14999429 -0.16408973 -0.34706891 -0.03765871 @@ -509,7 +509,7 @@ As TZV2P-MOLOPT-SR-GTH 0.23471097 -0.85353040 -0.36847327 0.36444574 -0.36207211 -0.28204314 -0.88779225 0.58145557 -0.65526247 0.09798186 0.37903789 0.03995805 0.92412456 -0.13260687 -0.92780733 0.34866902 -0.49030032 -0.75445344 -Se TZVP-MOLOPT-SR-GTH +Se TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q6 1 2 0 2 4 3 3 1 1.46568927 0.35746341 -0.07509837 0.70630616 0.30323680 0.13592115 0.56497703 0.19401975 @@ -517,7 +517,7 @@ Se TZVP-MOLOPT-SR-GTH 0.30357547 -0.77975852 -0.57237509 0.20198637 -0.83100444 -0.19074224 0.52205408 -0.80188089 0.10717315 -0.50151453 0.80225538 0.32331180 -0.28003129 0.95507025 -0.09625780 -0.31995415 -Se TZV2P-MOLOPT-SR-GTH +Se TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q6 1 2 0 2 4 3 3 2 1.46568927 0.50910194 0.46381888 0.40374211 0.06018140 0.38581037 0.52905234 0.12461733 -0.21823624 @@ -525,7 +525,7 @@ Se TZV2P-MOLOPT-SR-GTH 0.30357547 -0.72749256 0.01889416 0.66878102 -0.50318423 -0.65131119 0.56743920 -0.71686508 0.37178266 0.10717315 -0.39068674 0.80234395 -0.45099062 -0.85930561 0.44676264 -0.24857462 -0.62717410 -0.71321298 -Br TZVP-MOLOPT-SR-GTH +Br TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q7 1 2 0 2 4 3 3 1 1.73739274 0.32600552 -0.10935245 0.49973357 0.25093277 0.11792214 -0.33114240 0.12176399 @@ -533,7 +533,7 @@ Br TZVP-MOLOPT-SR-GTH 0.33758878 -0.91704052 -0.12827970 -0.02878712 -0.74137996 -0.53299926 -0.38488891 -0.87759298 0.11588704 -0.09462873 0.98424999 0.09832548 -0.51776526 0.83746492 -0.17246548 -0.17038239 -Br TZV2P-MOLOPT-SR-GTH +Br TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q7 1 2 0 2 4 3 3 2 1.73739274 0.40277564 -0.10160753 0.04711109 0.20942229 0.05898233 -0.38911021 -0.00724956 -0.14889094 @@ -541,7 +541,7 @@ Br TZV2P-MOLOPT-SR-GTH 0.33758878 -0.91372208 -0.10237173 0.02853934 -0.85284483 -0.44014359 -0.25513441 -0.40920420 0.77838280 0.11588704 -0.03731444 0.78056153 0.61983026 -0.42244685 0.89495387 -0.14184887 -0.91228755 -0.35620214 -Br SZV-MOLOPT-GTH +Br SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q7 1 2 0 1 6 1 1 2.90898813 0.17489263 -0.03464775 @@ -551,7 +551,7 @@ Br SZV-MOLOPT-GTH 0.17258633 0.40445115 0.63442186 0.06927289 0.03816719 0.19936506 -Br DZVP-MOLOPT-GTH +Br DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q7 1 2 0 2 6 2 2 1 2.90898813 0.16959197 -0.07993901 -0.03875171 0.00383767 0.02151149 @@ -561,7 +561,7 @@ Br DZVP-MOLOPT-GTH 0.17258633 0.46669113 0.63718738 0.59640356 0.46169556 0.28477525 0.06927289 0.09095394 0.61979235 0.16363930 0.72817798 0.09187405 -Br TZVP-MOLOPT-GTH +Br TZVP-MOLOPT-GTH TZVP-MOLOPT-GTH-q7 1 2 0 2 6 3 3 1 2.90898813 0.13238608 -0.04523003 -0.31266477 -0.03832029 0.00172081 -0.01687205 0.02262236 @@ -571,7 +571,7 @@ Br TZVP-MOLOPT-GTH 0.17258633 0.51841144 0.63662973 0.43521071 0.55014464 0.47325910 0.68052756 0.30419379 0.06927289 0.01979283 0.61602209 -0.54557291 0.17290495 0.73810495 -0.63570645 0.08554027 -Br TZV2P-MOLOPT-GTH +Br TZV2P-MOLOPT-GTH TZV2P-MOLOPT-GTH-q7 1 2 0 2 6 3 3 2 2.90898813 0.17474264 -0.08104947 -0.16027612 -0.03612698 0.02148939 -0.02191533 0.00335694 -0.04797273 @@ -581,7 +581,7 @@ Br TZV2P-MOLOPT-GTH 0.17258633 0.40300643 0.69361076 0.53511617 0.59854768 0.41716125 0.68192999 0.36493964 0.82951949 0.06927289 0.02799068 0.60837075 -0.75742582 0.31374576 0.66222545 -0.67963131 0.20771697 0.28022235 -Br TZV2PX-MOLOPT-GTH +Br TZV2PX-MOLOPT-GTH TZV2PX-MOLOPT-GTH-q7 1 2 0 3 6 3 3 2 1 2.90898813 0.12134306 -0.06025887 -0.14824146 -0.03897602 0.01952093 -0.01410486 0.00598821 -0.04240901 0.04210749 @@ -591,7 +591,7 @@ Br TZV2PX-MOLOPT-GTH 0.17258633 0.65804846 0.58847810 0.36927035 0.47900591 0.36740860 0.78967620 0.38181836 0.78076230 0.34449957 0.06927289 -0.20147807 0.67280644 -0.70046256 0.26486590 0.80533873 -0.52572849 0.29115012 0.34718794 0.75769618 -Rb TZVP-MOLOPT-SR-GTH +Rb TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q9 1 2 0 2 7 4 3 1 7.10723069 -0.06313197 0.03596190 0.00265537 -0.00520573 0.05623077 -0.00255936 -0.01274653 -0.00000781 @@ -602,7 +602,7 @@ Rb TZVP-MOLOPT-SR-GTH 0.07849663 -0.07171775 0.53483008 -0.82971777 0.00369665 0.16422632 -0.09571983 -0.93037049 0.46254180 0.02977323 0.04573427 0.79089304 0.53407090 -0.13274529 0.06338855 0.92918394 -0.06761849 0.21446591 -Rb TZV2P-MOLOPT-SR-GTH +Rb TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q9 1 2 0 2 7 4 3 2 7.10723069 -0.05465902 0.04692484 0.01026654 -0.00632389 0.04363238 0.00816991 -0.03645624 0.00217061 0.00341510 @@ -613,7 +613,7 @@ Rb TZV2P-MOLOPT-SR-GTH 0.07849663 0.04461921 0.75019003 -0.62982829 -0.04275348 -0.20427729 -0.00154159 -0.70568555 0.41537613 -0.17962471 0.02977323 0.21717432 0.56578117 0.75526239 -0.12299038 -0.12211372 0.97104862 0.03986539 0.69676381 0.64681143 -Sr TZVP-MOLOPT-SR-GTH +Sr TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q10 1 2 0 2 6 4 3 1 7.29011189 0.08355214 0.00775793 0.08144482 -0.10548169 0.04747380 0.00040832 -0.02261880 -0.00110176 @@ -623,7 +623,7 @@ Sr TZVP-MOLOPT-SR-GTH 0.21162806 0.30715081 -0.33561111 0.37788490 0.80086667 0.23423170 -0.02755972 -0.92489195 0.76954148 0.05084130 0.10095670 0.93835400 0.18082513 0.27375723 0.08477643 -0.99508651 0.05074824 0.39463822 -Sr TZV2P-MOLOPT-SR-GTH +Sr TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q10 1 2 0 2 6 4 3 2 7.29011189 0.02961844 -0.01710126 0.12989796 0.00488608 0.05130256 0.00283822 -0.01645082 0.00051076 -0.00201083 @@ -633,7 +633,7 @@ Sr TZV2P-MOLOPT-SR-GTH 0.21162806 -0.07697821 -0.16182072 -0.12964420 0.97478457 0.41927443 0.11875745 -0.85092400 0.54927861 0.52711749 0.05084130 -0.48545413 0.82432604 0.25402598 0.13078744 0.08653443 -0.99208920 -0.08461509 0.83127599 -0.32702222 -Y TZVP-MOLOPT-SR-GTH +Y TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q11 1 2 0 3 7 4 3 3 1 7.16982956 0.06600950 0.01651088 0.01864106 0.02852143 -0.04198022 -0.00121720 -0.00168087 -0.00121255 0.00289025 0.00554265 -0.00578123 @@ -644,7 +644,7 @@ Y TZVP-MOLOPT-SR-GTH 0.11456735 0.19351897 0.48919086 -0.75068212 0.35406831 -0.21949036 0.71536431 -0.51384711 0.71264576 0.61025759 0.12671340 -0.17560763 0.04158710 -0.00228494 0.85356392 0.41231591 -0.27428863 -0.03914450 0.66467506 0.63859387 0.01181939 0.39458073 -0.77571193 -0.04602723 -Y TZV2P-MOLOPT-SR-GTH +Y TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q11 1 2 0 3 7 4 3 3 2 7.16982956 0.05578059 0.01137663 -0.02203949 -0.06705311 -0.03982641 -0.00033367 -0.01450682 0.00329685 -0.01318051 -0.02607465 0.00065814 0.01275024 @@ -655,7 +655,7 @@ Y TZV2P-MOLOPT-SR-GTH 0.11456735 -0.12004590 0.39819890 -0.84863629 0.27473242 -0.01417547 0.65417802 -0.60169247 0.31083552 0.82378741 0.14554189 -0.31012905 -0.67442739 0.04158710 0.24079370 0.86393379 0.40237436 0.15663056 -0.09945023 0.74257623 0.46275732 0.10150556 0.44521296 -0.53370209 -0.05847520 -0.65957110 -Zr TZVP-MOLOPT-SR-GTH +Zr TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q12 1 2 0 3 7 4 3 3 1 7.56838579 -0.07494678 0.02672045 -0.01890717 0.02680985 -0.02324857 0.00316137 -0.02456742 -0.00272245 -0.00723178 -0.01058568 -0.00010707 @@ -666,7 +666,7 @@ Zr TZVP-MOLOPT-SR-GTH 0.12986860 0.11106957 0.52801975 -0.78805464 0.22327186 0.02998281 0.69988356 -0.62314263 0.33379070 0.80208343 0.35704470 -0.37104303 0.04685057 0.02403448 0.82231164 0.54688460 0.01358851 -0.15624533 0.70239944 0.65198600 -0.03116459 0.51995787 -0.67770103 -0.03832446 -Zr TZV2P-MOLOPT-SR-GTH +Zr TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q12 1 2 0 3 7 4 3 3 2 7.56838579 -0.07918409 0.00183197 -0.01618756 0.02762458 -0.02914931 0.00750109 -0.02209310 -0.00223699 -0.00345219 -0.01593511 0.00207573 0.00488823 @@ -677,7 +677,7 @@ Zr TZV2P-MOLOPT-SR-GTH 0.12986860 -0.17849397 0.43260515 -0.86154191 0.02551640 0.03689234 0.62997141 -0.63319415 0.49098396 0.64853087 0.19474230 -0.47968524 -0.61315270 0.04685057 -0.05873700 0.82645838 0.43177801 0.33017835 0.25867098 0.74345007 0.49299670 0.15233755 0.58560264 -0.15432426 -0.13605909 -0.60880330 -Nb TZVP-MOLOPT-SR-GTH +Nb TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q13 1 2 0 3 7 4 3 3 1 3.44568833 0.65152503 0.03274545 0.17740792 -0.03971741 -0.59693251 -0.16931050 -0.13048668 0.47579788 0.02194201 0.06203351 -0.16885517 @@ -688,7 +688,7 @@ Nb TZVP-MOLOPT-SR-GTH 0.13453118 0.16182913 0.63646823 -0.69847987 -0.01685928 0.12211561 -0.57255530 -0.61384166 -0.22924099 0.69582747 0.25063704 -0.31498790 0.05168792 -0.12325487 0.69766031 0.55920888 0.15383508 0.08216518 -0.73204353 0.54845503 0.03113459 0.66707282 -0.11878040 -0.01217189 -Nb TZV2P-MOLOPT-SR-GTH +Nb TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q13 1 2 0 3 7 4 3 3 2 3.44568833 0.65236776 0.11342887 0.13601039 -0.00952481 -0.63555807 -0.03550193 -0.04808300 0.47422424 0.06298342 -0.03584374 -0.16030502 0.36259456 @@ -699,7 +699,7 @@ Nb TZV2P-MOLOPT-SR-GTH 0.13453118 0.03238169 0.67971629 -0.62642824 -0.23166910 -0.09871826 -0.62034274 -0.50581784 -0.25037237 0.59718209 0.38403737 -0.50390853 -0.44917849 0.05168792 -0.19671317 0.62374777 0.66512095 0.01640075 0.02759613 -0.71306029 0.55893278 -0.04714142 0.57281040 0.27711838 -0.20161259 -0.50392610 -Mo TZVP-MOLOPT-SR-GTH +Mo TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q14 1 2 0 3 7 4 3 3 1 2.54027325 -0.65227950 0.10428684 0.09975416 0.07859342 0.53134951 0.04318302 0.08676828 -0.25566595 0.14906536 0.01368130 0.10155131 @@ -710,7 +710,7 @@ Mo TZVP-MOLOPT-SR-GTH 0.08380221 -0.07049200 -0.28378777 -0.34985826 -0.66818015 0.12470846 -0.21503142 -0.38324032 0.14308814 0.10382106 -0.60102388 -0.15857135 0.05294876 -0.00394134 -0.60434928 0.38878155 0.45518465 -0.10204768 -0.42875939 0.63271486 0.12475337 0.52295788 0.29423022 -0.04616054 -Mo TZV2P-MOLOPT-SR-GTH +Mo TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q14 1 2 0 3 7 4 3 3 2 2.54027325 -0.60367685 0.18419515 0.05359046 -0.04176472 0.53350784 -0.08169447 -0.04959995 -0.26124187 0.12171173 0.06897349 0.10751295 0.03916506 @@ -721,7 +721,7 @@ Mo TZV2P-MOLOPT-SR-GTH 0.08380221 -0.16353002 -0.69266690 -0.49320981 -0.00492212 -0.01314018 -0.20986918 -0.12453100 0.09835831 0.29740544 -0.60101372 -0.22424763 -0.18307220 0.05294876 -0.22165780 -0.06501884 0.54102244 0.49060506 -0.01147978 -0.23020008 0.70027263 0.11955669 0.39896859 0.47212196 0.11937652 -0.60171688 -Tc TZVP-MOLOPT-SR-GTH +Tc TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q15 1 2 0 3 7 4 3 3 1 3.16422477 -0.60139546 -0.11286182 -0.19402010 0.53721613 -0.06961514 -0.38961019 0.34001110 -0.65516913 0.03192786 -0.20063263 0.42501985 @@ -732,7 +732,7 @@ Tc TZVP-MOLOPT-SR-GTH 0.15137564 0.12782683 -0.59992174 -0.68568868 -0.16829838 -0.02415426 -0.75215330 -0.20909626 0.06888599 0.80848435 -0.15999826 -0.27738515 0.05289794 0.11694134 -0.70879221 0.52912774 0.38949502 0.34025965 -0.08561902 0.65182219 -0.03831693 0.46823309 0.07427313 0.01104083 -Tc TZV2P-MOLOPT-SR-GTH +Tc TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q15 1 2 0 3 7 4 3 3 2 3.16422477 -0.68670057 -0.22304832 -0.21433411 0.41179059 -0.08365785 -0.46750823 0.05341600 -0.66578477 0.16044093 0.02826545 0.44591228 -0.08578242 @@ -743,7 +743,7 @@ Tc TZV2P-MOLOPT-SR-GTH 0.15137564 0.07886840 -0.71220266 -0.55519137 -0.18491743 0.13593599 -0.62724504 -0.22692685 0.18182302 0.86566513 -0.09533462 -0.34949514 -0.52525071 0.05289794 0.21581549 -0.60678551 0.54511180 0.37898041 0.35605684 -0.30900223 0.64284661 -0.02990447 0.11815762 0.93357466 -0.06606698 -0.55777261 -Ru TZVP-MOLOPT-SR-GTH +Ru TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q16 1 2 0 3 7 4 3 3 1 2.78748585 -0.01732676 0.29916691 0.59654070 0.52953751 -0.68193324 0.11264438 -0.11193022 0.65952339 0.01649806 -0.03479680 0.39809630 @@ -754,7 +754,7 @@ Ru TZVP-MOLOPT-SR-GTH 0.19269694 -0.61793731 -0.67905439 0.15315179 0.23036477 0.01371850 -0.40400170 -0.78369197 -0.05858539 0.67104357 -0.32696613 -0.35358468 0.06809756 0.09880388 -0.12649280 0.55172472 -0.01056313 -0.09045535 -0.74288409 0.13436476 -0.03589634 0.63448940 0.65490517 -0.19079872 -Ru TZV2P-MOLOPT-SR-GTH +Ru TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q16 1 2 0 3 7 4 3 3 2 2.78748585 -0.05493897 0.24882782 0.63713398 0.38560456 -0.69691574 0.03157535 -0.05939925 0.65424692 0.07865925 0.01079476 0.37820267 0.11427628 @@ -785,7 +785,7 @@ Rh TZV2P-MOLOPT-SR-GTH-q9 0.14009673 -0.78937100 -0.10499863 0.33410996 0.87251318 0.13367946 0.21483846 0.36724663 -0.78472550 -0.17868460 0.49577017 0.02166691 0.04256204 -0.29946638 0.66103123 0.35792398 0.06059552 0.80978248 0.26207456 0.10372166 -0.38456363 0.81679829 0.46257144 -0.81501174 -Rh TZVP-MOLOPT-SR-GTH +Rh TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q17 1 2 0 3 6 4 3 3 1 3.15781744 0.53046274 -0.15709055 -0.20960124 0.28425877 -0.53419647 0.03382144 -0.15517762 -0.38601497 0.11240851 -0.16297382 0.13769323 @@ -795,7 +795,7 @@ Rh TZVP-MOLOPT-SR-GTH 0.19254390 -0.27618244 0.41476896 -0.84277289 -0.00073252 0.17413431 0.73790648 -0.39808918 0.34886756 0.67965228 -0.04166865 -0.48900253 0.06648662 0.16803641 0.85946033 0.33763775 0.31508832 -0.12217747 0.60408549 0.74149808 0.03966294 0.57848998 0.51334064 -0.21917331 -Rh TZV2P-MOLOPT-SR-GTH +Rh TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q17 1 2 0 3 6 4 3 3 2 3.15781744 0.58143906 -0.21084016 0.15564204 0.29908585 -0.54693433 -0.05022802 -0.09797883 -0.40852302 0.10063298 -0.07643388 0.13844075 -0.02119070 @@ -805,7 +805,7 @@ Rh TZV2P-MOLOPT-SR-GTH 0.19254390 0.19885029 0.24428251 -0.92775100 0.08223877 0.02314220 0.66903348 -0.49060208 0.33626002 0.66159827 -0.18067561 -0.52604675 -0.28807645 0.06648662 0.17977924 0.92543034 0.27867249 0.15500552 -0.11667806 0.71219528 0.61419245 0.12542292 0.64917404 0.37472023 -0.37390281 -0.66004203 -Pd TZVP-MOLOPT-SR-GTH +Pd TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q18 1 2 0 3 6 3 3 3 1 3.40867557 0.09023489 -0.21529956 -0.33832001 -0.62569631 -0.03891009 -0.00543129 -0.53076673 0.16670938 -0.00762634 0.05025579 @@ -815,7 +815,7 @@ Pd TZVP-MOLOPT-SR-GTH 0.31623552 0.11951315 -0.34489044 -0.47009480 -0.03631337 0.33727521 -0.85761077 0.19423561 0.28630796 -0.90911309 -0.71420045 0.10924374 -0.05560890 0.84884566 -0.51683294 -0.05450158 0.93347384 0.35231578 0.26857390 0.90195762 0.33414229 -0.65755349 -Pd TZV2P-MOLOPT-SR-GTH +Pd TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q18 1 2 0 3 6 3 3 3 2 3.40867557 -0.19275660 -0.02000872 -0.35922014 -0.60515726 0.02194968 -0.16314932 -0.52518795 0.06756957 -0.16306925 0.04375862 -0.28887369 @@ -825,7 +825,7 @@ Pd TZV2P-MOLOPT-SR-GTH 0.31623552 -0.30249485 -0.08942088 -0.50946979 0.21458897 0.12553588 -0.87453771 0.40439063 0.39852002 -0.77007687 -0.64526396 0.48728982 0.10924374 0.08620426 0.98615961 -0.09517882 0.01020560 0.99123409 0.12313805 -0.02810170 0.89687062 0.43969757 -0.73266424 -0.59139195 -Ag TZVP-MOLOPT-SR-GTH +Ag TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q11 1 2 0 3 5 3 3 3 1 2.58670918 -0.04290653 0.06753675 -0.39350043 0.02048141 -0.05787792 -0.04174993 -0.34864714 -0.04269261 0.01241808 -0.00498808 @@ -834,7 +834,7 @@ Ag TZVP-MOLOPT-SR-GTH 0.21118306 0.55482079 -0.75119779 0.13714781 0.59119529 -0.59715594 0.52861288 -0.39545741 0.08625874 -0.69373238 -0.67429336 0.06284717 0.78476360 0.61374353 0.07196771 0.77476959 0.60722265 -0.17093469 -0.05637663 0.93812961 -0.12203492 -0.48001826 -Ag TZV2P-MOLOPT-SR-GTH +Ag TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q11 1 2 0 3 5 3 3 3 2 2.58670918 0.00302558 -0.03285789 -0.39880002 0.03265540 -0.05126252 -0.03867370 -0.33268037 -0.12298777 -0.00712317 0.01708229 -0.06285266 @@ -843,7 +843,7 @@ Ag TZV2P-MOLOPT-SR-GTH 0.21118306 0.59329642 -0.62447704 0.38374550 0.45037411 -0.65824272 0.59112381 -0.41545960 0.09596620 -0.64824574 -0.72896435 -0.06613150 0.06284717 0.71553078 0.69754824 -0.00355139 0.75342967 0.63935187 0.14692725 -0.23059485 0.90999780 -0.04744693 -0.05073425 -0.97421036 -Cd TZVP-MOLOPT-SR-GTH +Cd TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q12 1 2 0 3 5 3 3 3 1 2.61730129 0.06394350 -0.06173814 0.07806261 -0.05143906 -0.07602275 0.13050624 -0.40233394 0.08171630 -0.12398881 -0.01667905 @@ -852,7 +852,7 @@ Cd TZVP-MOLOPT-SR-GTH 0.22222221 0.57674938 -0.72599582 0.22937111 0.37515472 -0.81179086 0.33189248 0.05688646 -0.01331371 -0.99207510 -0.71625183 0.07630714 0.73343719 0.65897686 0.15132935 0.72654500 0.50498961 0.46281328 0.19812040 0.94695830 -0.00634868 -0.58325919 -Cd TZV2P-MOLOPT-SR-GTH +Cd TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q12 1 2 0 3 5 3 3 3 2 2.61730129 0.06765552 -0.07845771 0.05439267 0.03496391 -0.07734808 0.13619171 -0.42795557 0.02713105 -0.00556015 0.03214991 -0.02168772 @@ -861,7 +861,7 @@ Cd TZV2P-MOLOPT-SR-GTH 0.22222221 0.50957694 -0.80802038 0.02237536 0.48868749 -0.82846991 -0.04657761 -0.22783888 -0.11373418 -0.96048568 0.54398484 0.56031551 0.07630714 0.82753333 0.54965842 0.09075784 0.86423637 0.50197063 0.02736088 0.06698034 0.95524779 -0.13473256 0.82199909 -0.47343522 -In TZVP-MOLOPT-SR-GTH +In TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q13 1 2 0 3 6 3 3 3 1 3.10167546 -0.01356682 0.02103029 0.07597158 -0.01133860 0.00130370 0.04846280 0.32565747 0.00039790 -0.00194362 -0.00296682 @@ -871,7 +871,7 @@ In TZVP-MOLOPT-SR-GTH 0.16270104 -0.75157647 -0.14235919 0.62118700 0.69174834 0.45145861 0.53000721 0.05793437 0.82637889 -0.20853488 0.59856354 0.05941287 -0.37411961 0.88543801 -0.25067569 0.57044838 -0.81662321 -0.01794867 -0.04481853 0.35176783 0.91558515 0.35269073 -In TZV2P-MOLOPT-SR-GTH +In TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q13 1 2 0 3 6 3 3 3 2 3.10167546 -0.00347555 0.01244916 0.10399055 0.00389173 0.00299960 0.04769343 0.31913486 -0.06275267 -0.01044687 -0.01074450 0.03732412 @@ -881,7 +881,7 @@ In TZV2P-MOLOPT-SR-GTH 0.16270104 -0.64463514 -0.31482293 0.66663037 0.86749642 0.39113627 0.24073523 0.15263830 0.58702952 -0.52752968 0.66582563 -0.19548484 0.05941287 -0.54103445 0.82599607 -0.13988877 0.43694290 -0.89249796 -0.04453600 0.13719003 0.77666100 0.49724851 0.51629660 -0.53490586 -Sn TZVP-MOLOPT-SR-GTH +Sn TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q4 1 2 0 2 5 3 3 1 0.66666958 0.39814115 0.47057196 0.32740866 0.57514396 -0.17773473 0.15637629 0.06481705 @@ -890,7 +890,7 @@ Sn TZVP-MOLOPT-SR-GTH 0.06553615 -0.59728420 0.18015344 0.60733883 -0.22006836 -0.73362725 0.25985549 0.64312500 0.06364396 -0.07243484 0.59281423 -0.63931681 0.12237240 0.61578746 0.50842116 -0.74222803 -Sn TZV2P-MOLOPT-SR-GTH +Sn TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q4 1 2 0 2 5 3 3 2 0.66666958 0.27542836 0.19910146 0.60896127 0.45028748 -0.41647055 -0.11013294 -0.05926077 -0.35458143 @@ -899,7 +899,7 @@ Sn TZV2P-MOLOPT-SR-GTH 0.06553615 -0.52971536 -0.50258235 0.48226979 -0.32748708 -0.59052740 0.44829429 0.59132348 -0.27082149 0.06364396 -0.36590906 0.80550700 -0.02927951 0.59969064 0.46588849 0.29251963 -0.79210012 -0.02292668 -Sb TZVP-MOLOPT-SR-GTH +Sb TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q5 1 2 0 2 5 3 3 1 0.75721437 0.44465117 0.27139187 0.49854336 0.61399604 -0.01315823 -0.13957293 0.34728380 @@ -908,7 +908,7 @@ Sb TZVP-MOLOPT-SR-GTH 0.16032945 -0.71657270 -0.07175834 0.35514497 -0.28236129 0.39508891 -0.85764117 -0.23729803 0.07346598 -0.42184546 0.79537597 0.00897040 0.11990028 0.88260600 0.30574396 -0.51989783 -Sb TZV2P-MOLOPT-SR-GTH +Sb TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q5 1 2 0 2 5 3 3 2 0.75721437 0.50994558 0.50394590 -0.05361877 0.61620316 0.10001845 -0.04962480 0.30325176 -0.38071264 @@ -917,7 +917,7 @@ Sb TZV2P-MOLOPT-SR-GTH 0.16032945 -0.57271090 0.29205996 0.47663758 -0.22169147 0.21409399 -0.92014456 -0.08148020 -0.09769679 0.07346598 -0.53455157 0.54662777 -0.51959781 -0.09575458 0.93428092 0.16402920 -0.54784324 -0.72370315 -Te TZVP-MOLOPT-SR-GTH +Te TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q6 1 2 0 2 5 3 3 1 0.87117055 -0.45881334 0.40155984 0.33605215 -0.58364056 0.03233005 -0.24498667 0.22494930 @@ -926,7 +926,7 @@ Te TZVP-MOLOPT-SR-GTH 0.17187699 0.40396817 -0.49096384 0.56604704 0.42770115 0.24496398 -0.86911770 0.18003405 0.08223355 0.63648555 0.58105327 0.36414547 -0.10367111 0.86406131 0.18080489 -0.59193213 -Te TZV2P-MOLOPT-SR-GTH +Te TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q6 1 2 0 2 5 3 3 2 0.87117055 -0.66519122 -0.17534601 -0.07944524 -0.47385809 0.35058078 0.23514471 0.42648571 -0.28350589 @@ -935,7 +935,7 @@ Te TZV2P-MOLOPT-SR-GTH 0.17187699 0.25547662 -0.14363341 0.77029478 0.45449869 -0.03258151 0.88802083 -0.08921484 0.50493510 0.08223355 -0.34085172 0.78403170 0.44708660 0.40291378 0.78792861 -0.14756343 -0.31392615 -0.65379555 -I TZVP-MOLOPT-SR-GTH +I TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q7 1 2 0 2 5 3 3 1 0.96617269 -0.64560007 -0.04340942 0.40952071 -0.46343714 0.12624107 0.47107855 0.50694938 @@ -944,7 +944,7 @@ I TZVP-MOLOPT-SR-GTH 0.20136911 0.48012733 -0.21567049 -0.02748245 -0.29180923 -0.51200718 -0.71926821 -0.33749245 0.08301507 0.23226249 -0.55191018 0.74345349 -0.42119116 0.75627616 -0.41143638 -0.28230001 -I TZV2P-MOLOPT-SR-GTH +I TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q7 1 2 0 2 5 3 3 2 0.96617269 -0.73642372 0.06191395 0.05522013 -0.42932038 0.50996759 -0.17249214 0.08863359 -0.52531515 @@ -953,7 +953,7 @@ I TZV2P-MOLOPT-SR-GTH 0.20136911 0.48244508 -0.09715925 0.12852503 0.79435190 0.55713534 -0.23840516 -0.74554065 -0.23056459 0.08301507 -0.08652626 0.03743682 0.97912935 0.04851780 0.32852476 0.94088735 -0.62107102 -0.04879560 -Cs TZVP-MOLOPT-SR-GTH +Cs TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q9 1 2 0 2 6 4 3 1 1.00086571 0.03147233 0.43369029 -0.57117933 -0.29081796 -0.62741272 0.16610792 0.25982682 0.22657005 @@ -963,7 +963,7 @@ Cs TZVP-MOLOPT-SR-GTH 0.14983671 -0.30294778 0.19582944 0.00279422 0.73626327 0.45583446 0.36003328 0.30626288 -0.78696578 0.02669128 0.15775926 0.60313461 0.70742628 -0.25964442 0.27278089 -0.16127448 0.68779801 -0.14624459 -Cs TZV2P-MOLOPT-SR-GTH +Cs TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q9 1 2 0 2 6 4 3 2 1.00086571 0.15653414 0.55999045 -0.50103081 -0.09752267 -0.47433278 -0.20905897 -0.47229035 0.19278346 -0.58108739 @@ -973,7 +973,7 @@ Cs TZV2P-MOLOPT-SR-GTH 0.14983671 -0.29121049 -0.11902037 -0.06147828 0.76949552 0.44558846 0.26413063 -0.25809256 -0.78298245 0.04388842 0.02669128 -0.17469479 0.61130967 0.74741198 -0.04616893 -0.22803202 0.82856920 -0.02871980 -0.16420002 -0.27060967 -Ba TZVP-MOLOPT-SR-GTH +Ba TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q10 1 2 0 2 6 4 3 1 1.09910739 0.36141293 0.21338420 0.26118066 0.15050285 0.01058582 0.27542187 0.09990136 0.62337273 @@ -983,7 +983,7 @@ Ba TZVP-MOLOPT-SR-GTH 0.16600052 -0.26665597 0.28865460 0.13034024 0.89259013 -0.18718630 0.24630724 -0.77668089 -0.27355044 0.03886814 0.20319974 0.81871838 -0.46299247 -0.17387680 0.23387707 0.84173812 0.28406852 -0.10059752 -Ba TZV2P-MOLOPT-SR-GTH +Ba TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q10 1 2 0 2 6 4 3 2 1.09910739 0.24266701 0.24378127 0.38685891 -0.27153006 0.01899241 0.72694316 -0.00604294 0.61884769 0.04033731 @@ -993,7 +993,7 @@ Ba TZV2P-MOLOPT-SR-GTH 0.16600052 -0.29414640 -0.02971258 0.64822160 0.70134796 -0.16606483 -0.09674776 -0.54778305 -0.10504308 -0.55677519 0.03886814 -0.06428942 0.92157574 -0.25347570 0.24856874 0.00317864 0.18684072 0.59627614 0.07706080 -0.72558531 -La DZVP-MOLOPT-SR-GTH +La DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q11 1 2 0 3 7 3 2 2 1 2.61043358 0.34555125 0.07972580 -0.06753446 -0.11931371 0.14853851 0.05894706 -0.02224678 0.56702231 @@ -1004,7 +1004,7 @@ La DZVP-MOLOPT-SR-GTH 0.08361942 0.45714694 0.18969240 0.80314351 -0.68479828 -0.33821727 0.61836430 -0.51775967 0.03697985 0.03181016 -0.15693279 0.92101820 -0.10112546 -0.54718691 -0.29017621 0.21984455 -0.42682521 0.02224173 -La TZVP-MOLOPT-SR-GTH +La TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q11 1 2 0 3 7 4 3 3 1 2.61043358 0.36160571 0.00455424 -0.10849186 -0.43088394 -0.13012010 0.12772629 0.06690224 0.06543058 0.00463362 0.05992492 0.56632912 @@ -1015,7 +1015,7 @@ La TZVP-MOLOPT-SR-GTH 0.08361942 0.56603585 0.20097346 0.69881067 0.38534995 -0.62627195 -0.32941334 -0.51195190 0.36309083 -0.63520744 -0.63663192 0.03560303 0.03181016 -0.05176211 0.89951059 -0.10041215 -0.20359322 -0.53113807 -0.46099686 0.54003797 0.32017193 -0.56542474 0.72231707 0.01773912 -La TZV2P-MOLOPT-SR-GTH +La TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q11 1 2 0 3 7 4 3 3 2 2.61043358 0.33343978 -0.08977876 -0.00186911 -0.11649852 -0.10989222 0.15399038 0.00778948 0.04395450 0.01610922 0.01067322 0.53442989 0.20047275 @@ -1026,7 +1026,7 @@ La TZV2P-MOLOPT-SR-GTH 0.08361942 0.46735663 0.42883393 0.71312754 0.09176397 -0.63590858 -0.32217822 -0.34095058 0.74677872 -0.51438264 -0.00774935 0.24724384 -0.80361371 0.03181016 -0.07231729 0.61172913 -0.20276508 -0.68188303 -0.62252809 -0.30543115 0.26504717 0.03073553 -0.36380642 0.77766429 0.09547625 -0.30883969 -Hf TZVP-MOLOPT-SR-GTH +Hf TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q12 1 2 0 3 6 4 3 3 1 2.67119650 -0.52457824 -0.01792488 0.00392381 0.51488906 -0.70377527 -0.07133855 -0.04620824 -0.09917429 -0.08340184 -0.17860415 -0.13851483 @@ -1036,7 +1036,7 @@ Hf TZVP-MOLOPT-SR-GTH 0.18420372 -0.27633465 0.02956181 -0.85166005 0.18910367 0.13850933 -0.45282672 -0.63729209 0.75728965 0.20170554 -0.62058806 -0.55427062 0.06025763 -0.37902020 0.70714964 0.37581417 0.08256849 0.05153731 -0.88121855 0.35278825 0.09625073 0.88315544 0.39742622 -0.21933209 -Hf TZV2P-MOLOPT-SR-GTH +Hf TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q12 1 2 0 3 6 4 3 3 2 2.67119650 0.30209435 -0.15841010 -0.18393878 0.68507145 -0.68736407 0.16577642 -0.04614941 -0.15645432 0.08737948 -0.01725383 -0.28691357 0.09875730 @@ -1046,7 +1046,7 @@ Hf TZV2P-MOLOPT-SR-GTH 0.18420372 0.19651348 -0.05964091 -0.78404936 -0.35925188 -0.05112631 -0.49986902 -0.43398621 0.67057193 0.51637499 -0.52555356 -0.56763220 -0.34266832 0.06025763 -0.35378698 0.83067454 -0.14512414 0.31288206 -0.22266017 -0.82786790 0.32616351 -0.00602977 0.72096266 0.68712865 -0.34643982 -0.70001843 -Ta TZVP-MOLOPT-SR-GTH +Ta TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q13 1 2 0 3 6 4 3 3 1 2.94605578 0.37403950 -0.43613692 0.48388031 0.24009987 0.65701681 -0.17457013 0.14366655 -0.18240507 0.27565426 0.30794413 -0.16994254 @@ -1056,7 +1056,7 @@ Ta TZVP-MOLOPT-SR-GTH 0.20128929 0.22628750 0.39213474 -0.21933495 0.71142178 0.10090382 0.47195611 -0.63058986 0.80089111 0.19902533 -0.35485313 -0.47747801 0.06563360 0.05596271 0.69659127 0.65265198 0.00008112 0.17726910 0.84536745 0.45262191 0.28341974 0.69446750 0.32914668 -0.13028801 -Ta TZV2P-MOLOPT-SR-GTH +Ta TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q13 1 2 0 3 6 4 3 3 2 2.94605578 0.61281357 -0.22749872 0.40715952 0.15984900 0.68276441 -0.04288212 0.12096142 -0.20022420 0.30284546 0.25708717 -0.10660858 0.20071241 @@ -1066,7 +1066,7 @@ Ta TZV2P-MOLOPT-SR-GTH 0.20128929 0.12636097 0.46361378 -0.27871241 0.58158355 -0.01532796 0.52451043 -0.55121604 0.77902178 0.16424187 -0.41878984 -0.64794105 -0.27316701 0.06563360 0.07012953 0.80456841 0.50266026 -0.13406353 0.01659515 0.83633752 0.46224701 0.23950218 0.78432137 0.21100553 -0.40513897 -0.63198591 -W TZVP-MOLOPT-SR-GTH +W TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q14 1 2 0 3 6 4 3 3 1 3.10325388 0.21798755 -0.46438057 0.40585382 0.40534198 0.66650902 -0.04446624 0.12315026 -0.00963329 0.01111486 0.41567558 -0.15862991 @@ -1076,7 +1076,7 @@ W TZVP-MOLOPT-SR-GTH 0.21444659 0.12284757 0.32604125 -0.53783797 0.61985512 -0.03979800 0.33970490 -0.79222476 0.45607500 0.50000990 -0.56361668 -0.50374793 0.07466288 -0.08019027 0.71396261 0.67157631 0.15557087 0.01173523 0.91720922 0.39711398 0.34598219 0.66213247 0.49964215 -0.07654642 -W TZV2P-MOLOPT-SR-GTH +W TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q14 1 2 0 3 6 4 3 3 2 3.10325388 0.27252524 -0.46008580 0.33500717 0.42513071 0.66928841 -0.05122261 -0.11552274 -0.08674503 -0.04030406 0.35240075 -0.13183000 0.18454851 @@ -1086,7 +1086,7 @@ W TZV2P-MOLOPT-SR-GTH 0.21444659 0.11507035 0.43740782 -0.51964451 0.54212606 -0.27893594 0.43702109 -0.61970099 0.52121013 0.61283245 -0.43740018 -0.59230381 -0.45950792 0.07466288 -0.15134168 0.62600718 0.74345788 0.14425271 0.18012184 0.86444872 0.46406690 0.24117938 0.54489075 0.71108793 -0.21251462 -0.67279127 -Re TZVP-MOLOPT-SR-GTH +Re TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q15 1 2 0 3 6 4 3 3 1 3.24062048 0.08857250 -0.13684652 0.21282197 0.89845470 0.56986375 -0.02451672 0.00871713 -0.08447967 0.02162348 0.21309104 -0.08713616 @@ -1096,7 +1096,7 @@ Re TZVP-MOLOPT-SR-GTH 0.23448331 0.16814620 0.18285536 -0.78118802 0.02834635 -0.19876567 0.46839420 -0.80458693 0.59220865 0.25039545 -0.45882217 -0.56603060 0.08054336 -0.21706075 0.93437875 0.25177684 0.07303095 0.02007008 0.86873355 0.49290507 0.11220996 0.86627552 0.00824666 -0.09937948 -Re TZV2P-MOLOPT-SR-GTH +Re TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q15 1 2 0 3 6 4 3 3 2 3.24062048 0.33719984 0.01368975 0.00877824 0.93620333 0.56673587 -0.05005659 0.07853331 -0.06438450 -0.02270849 0.07165771 -0.04338193 0.15766406 @@ -1106,7 +1106,7 @@ Re TZV2P-MOLOPT-SR-GTH 0.23448331 0.08234380 0.37823219 -0.78231067 -0.04422220 -0.10730711 0.53274214 -0.73500779 0.58472533 0.19873541 -0.60444674 -0.69778251 -0.22567419 0.08054336 0.18620036 0.84412779 0.48636284 -0.08264319 -0.00275138 0.82355669 0.56159322 0.31605979 0.80639415 0.22118682 -0.40362421 -0.63707758 -Os TZVP-MOLOPT-SR-GTH +Os TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q16 1 2 0 3 6 4 3 3 1 3.25404452 0.59398171 -0.39123151 -0.00070305 0.15269872 0.63711869 -0.01355610 0.04986744 0.06050162 -0.01260087 0.18447512 -0.06322078 @@ -1116,7 +1116,7 @@ Os TZVP-MOLOPT-SR-GTH 0.28195873 -0.19534816 0.37359232 -0.40805693 0.60965362 -0.21412437 0.42026378 -0.67278687 -0.49928734 0.32106684 -0.37312703 -0.56851878 0.10508088 0.03091362 0.35760703 0.85359842 0.03334506 -0.00789288 0.87541203 0.47067885 -0.14670557 0.86033036 0.04455283 -0.15167193 -Os TZV2P-MOLOPT-SR-GTH +Os TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q16 1 2 0 3 6 4 3 3 2 3.25404452 0.51620162 -0.42981573 0.09471091 0.27745095 0.59965563 -0.03988941 0.23131181 0.01547269 -0.07696215 0.16253592 -0.05575746 0.05445975 @@ -1126,7 +1126,7 @@ Os TZV2P-MOLOPT-SR-GTH 0.28195873 -0.08615488 0.45998255 -0.52255491 0.46428370 -0.00885142 0.32154699 -0.66783204 -0.39963559 0.54014739 -0.23016555 -0.57621324 -0.64002359 0.10508088 -0.06796732 0.40873032 0.82504754 0.07137746 -0.03807841 0.93795550 0.30197857 -0.20307311 0.70397033 0.44201958 -0.17990626 -0.50700373 -Ir TZVP-MOLOPT-SR-GTH +Ir TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q17 1 2 0 3 6 4 3 3 1 3.38258889 0.58254374 -0.16261818 0.37127113 0.22690040 0.54655745 -0.07367156 0.05364537 -0.04661121 -0.00001352 0.07177822 0.01004136 @@ -1136,7 +1136,7 @@ Ir TZVP-MOLOPT-SR-GTH 0.22174478 -0.11288375 0.15384227 -0.47862352 0.72560025 -0.11283553 0.86609500 -0.01867486 0.39501618 0.32018808 -0.62296929 -0.49823988 0.07633156 -0.10813477 0.88042860 0.42844567 -0.02665041 0.05110916 0.32440257 0.75098572 0.21316401 0.70083925 -0.12240031 -0.12209956 -Ir TZV2P-MOLOPT-SR-GTH +Ir TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q17 1 2 0 3 6 4 3 3 2 3.38258889 0.53918602 0.17017692 0.17060669 0.74514815 0.54733942 -0.08103485 -0.00671391 -0.03800116 -0.05653320 0.04835096 0.02168425 0.06350742 @@ -1146,7 +1146,7 @@ Ir TZV2P-MOLOPT-SR-GTH 0.22174478 -0.08321234 0.57390211 -0.55186097 0.18477929 -0.09644114 0.83712707 0.09769505 0.29464798 0.71235139 -0.20538694 -0.59739156 -0.33698195 0.07633156 -0.35071598 0.68865802 0.46874741 0.02726533 0.10759041 0.29347997 0.72231350 0.14867466 0.60448788 0.40202394 -0.30322744 -0.65645981 -Pt TZVP-MOLOPT-SR-GTH +Pt TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q18 1 2 0 3 6 4 3 3 1 3.63066777 -0.23844282 0.06214974 -0.32855799 0.12605294 0.47010352 -0.10071673 0.19481295 -0.36728893 0.29005726 0.17796796 0.20448380 @@ -1156,7 +1156,7 @@ Pt TZVP-MOLOPT-SR-GTH 0.33079625 0.22899320 0.18256366 -0.33550452 0.85589008 -0.11809945 0.54615596 -0.71661075 0.52646547 0.13272909 -0.45053766 -0.73449519 0.10577009 -0.24939526 0.92393577 0.28841359 -0.02035382 -0.16682431 0.75259289 0.63410076 0.26519338 0.78578290 -0.21171917 -0.28616123 -Pt TZV2P-MOLOPT-SR-GTH +Pt TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q18 1 2 0 3 6 4 3 3 2 3.63066777 -0.30969638 0.12438217 -0.29039011 -0.05147596 0.49758580 -0.15232181 0.08188210 -0.43417220 0.12314652 0.18138784 0.21182069 -0.27482729 @@ -1166,7 +1166,7 @@ Pt TZV2P-MOLOPT-SR-GTH 0.33079625 -0.22618748 0.41049768 -0.62934032 0.52800306 -0.28476597 0.44238448 -0.71683635 0.50721449 0.34323592 -0.41207340 -0.73429134 -0.24721704 0.10577009 -0.32504221 0.75057252 0.57086063 -0.05900219 0.15811460 0.86005841 0.47938816 0.05976459 0.87701471 0.10715179 -0.27879815 -0.73023182 -Au TZVP-MOLOPT-SR-GTH +Au TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q11 1 2 0 3 5 3 3 3 1 2.95000843 0.02015850 -0.04603917 -0.02728524 -0.06337243 -0.00345879 -0.08956969 0.06699974 -0.02100563 -0.11509224 -0.03596124 @@ -1175,7 +1175,7 @@ Au TZVP-MOLOPT-SR-GTH 0.25108334 0.18514539 -0.91101993 -0.23955811 0.29456154 -0.93001653 0.21648304 0.86649099 0.29245028 -0.31665991 -0.76666994 0.08171417 0.68549359 -0.03993327 0.72590593 0.94470184 0.25334671 -0.20243885 -0.08397053 0.88375346 0.36501905 -0.33834169 -Au TZV2P-MOLOPT-SR-GTH +Au TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q11 1 2 0 3 5 3 3 3 2 2.95000843 0.03018322 -0.05277190 0.03935431 -0.04484526 -0.04557936 -0.07164356 0.07362640 -0.05018896 -0.09086014 -0.03381489 0.02388343 @@ -1184,7 +1184,7 @@ Au TZV2P-MOLOPT-SR-GTH 0.25108334 0.39613350 -0.81662429 0.28593233 0.71368428 -0.56343924 0.41429111 0.94214730 0.09335431 -0.22857660 -0.75369974 -0.06443329 0.08171417 0.81862798 0.51059872 0.25483300 0.69813168 0.60169880 -0.38646532 0.00060236 0.95686846 0.14742412 -0.39202700 -0.75384496 -Hg TZVP-MOLOPT-SR-GTH +Hg TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q12 1 2 0 3 6 3 3 3 1 3.03151711 -0.03390522 0.04163349 0.10212487 0.00248409 0.06130390 -0.10755862 -0.11555909 -0.02534356 0.07613224 0.00442978 @@ -1194,7 +1194,7 @@ Hg TZVP-MOLOPT-SR-GTH 0.19790789 -0.69503031 0.44074410 -0.08399723 0.53486179 -0.72524710 -0.25584909 0.44507138 -0.11245167 -0.71343759 -0.65190580 0.07842987 -0.59611515 -0.69905385 0.36081131 0.81670768 0.50581165 0.27729689 -0.16295632 0.91627150 -0.01493368 -0.23854631 -Hg TZV2P-MOLOPT-SR-GTH +Hg TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q12 1 2 0 3 6 3 3 3 2 3.03151711 0.01830336 0.04921238 0.10702868 -0.02236442 0.00841254 0.00074804 -0.10435480 -0.03413406 0.08805165 0.00553303 0.00912779 @@ -1204,7 +1204,7 @@ Hg TZV2P-MOLOPT-SR-GTH 0.19790789 -0.55386486 0.59971304 0.13499018 0.67138231 -0.66966025 0.01230306 0.30599510 0.04028902 -0.75890898 -0.54502592 0.48658645 0.07842987 -0.56628112 -0.55273042 0.59602696 0.67184915 0.71005052 0.19902386 -0.04695054 0.92576999 0.23067730 -0.44153094 -0.85149643 -Tl TZVP-MOLOPT-SR-GTH +Tl TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q13 1 2 0 3 6 3 3 3 1 3.38100401 0.00142640 0.00485041 0.05014206 -0.00047905 0.01116307 0.19025028 -0.08378266 -0.00243461 0.03239933 0.01619894 @@ -1214,7 +1214,7 @@ Tl TZVP-MOLOPT-SR-GTH 0.15970435 -0.56862830 -0.06585148 0.80253898 0.78634481 0.41162785 0.07081684 0.19599381 0.40362818 -0.66095971 0.51685984 0.06164832 0.00515547 0.99536334 0.07385174 0.47864773 -0.87529979 0.05303128 0.02854173 0.85571188 0.51601327 0.42493139 -Tl TZV2P-MOLOPT-SR-GTH +Tl TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q13 1 2 0 3 6 3 3 3 2 3.38100401 -0.01141847 0.02806717 0.04437284 -0.01435433 0.01877898 0.17971465 -0.08275984 0.01480594 0.02804804 0.01380610 0.04246248 @@ -1224,7 +1224,7 @@ Tl TZV2P-MOLOPT-SR-GTH 0.15970435 -0.71662699 0.06018356 0.66969517 0.82394245 0.30625488 0.09238734 0.29173097 0.40888479 -0.43539356 0.51350092 -0.15913647 0.06164832 -0.22838783 0.91101717 -0.33981582 0.35512403 -0.92272597 0.14121437 0.21299834 0.79743606 0.52163081 0.46640652 -0.73850986 -Pb TZVP-MOLOPT-SR-GTH +Pb TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q4 1 2 0 2 5 3 3 1 1.93359755 -0.11122262 0.02057449 -0.02500342 0.00381508 0.02330391 -0.21280792 0.00468920 @@ -1233,7 +1233,7 @@ Pb TZVP-MOLOPT-SR-GTH 0.07775893 -0.23482583 -0.71198329 0.66168259 0.16989350 -0.63065139 0.06144256 -0.59815214 0.07396777 -0.05245614 0.68904790 0.72255813 0.36078210 0.75210034 0.12492851 0.79421835 -Pb TZV2P-MOLOPT-SR-GTH +Pb TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q4 1 2 0 2 5 3 3 2 1.93359755 -0.10708178 -0.02278955 -0.03522218 0.00969244 0.00559447 0.03926069 0.00603426 0.04270968 @@ -1242,7 +1242,7 @@ Pb TZV2P-MOLOPT-SR-GTH 0.07775893 -0.26108357 -0.04370285 0.96427085 0.50075120 -0.63378447 0.58579407 -0.61277809 0.48103737 0.07396777 -0.21601412 0.97612801 -0.01440293 -0.28934263 0.51837615 0.80343398 0.78571929 0.28828179 -Bi TZVP-MOLOPT-SR-GTH +Bi TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q5 1 2 0 2 5 3 3 1 1.66692829 -0.36896598 -0.13784534 0.01904790 -0.08133298 0.12465455 0.08937937 -0.15628186 @@ -1251,7 +1251,7 @@ Bi TZVP-MOLOPT-SR-GTH 0.07452444 -0.43811758 0.89405382 -0.00047494 -0.09939405 -0.01225247 0.98609977 -0.39542603 0.06672543 -0.20503722 -0.11846324 -0.95701871 0.24142794 0.95857827 0.01607445 -0.41994669 -Bi TZV2P-MOLOPT-SR-GTH +Bi TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q5 1 2 0 2 5 3 3 2 1.66692829 -0.33913267 0.09385133 -0.17357215 -0.11178429 0.06995343 0.10127917 -0.14487019 -0.01379759 @@ -1260,7 +1260,7 @@ Bi TZV2P-MOLOPT-SR-GTH 0.07452444 0.05663662 0.96698058 0.23668053 0.01056739 -0.20700612 0.97175459 -0.08461684 -0.17354694 0.06672543 0.33594442 0.19231497 -0.91117324 -0.04794798 0.97074779 0.19149640 -0.59077556 0.79501484 -Po TZVP-MOLOPT-SR-GTH +Po TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q6 1 2 0 2 5 3 3 1 1.75775086 -0.18130091 0.07825668 -0.11143961 -0.11139513 -0.00456333 0.45589579 -0.04371303 @@ -1269,7 +1269,7 @@ Po TZVP-MOLOPT-SR-GTH 0.08799389 -0.40690596 -0.59970555 -0.00917778 -0.24463341 -0.71647105 0.04494589 -0.80709684 0.08795518 0.10896006 0.71440509 0.07444171 -0.29868596 0.69670818 0.04609472 0.44030519 -Po TZV2P-MOLOPT-SR-GTH +Po TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q6 1 2 0 2 5 3 3 2 1.75775086 -0.18278875 0.03261716 0.38865789 -0.07276969 -0.00994168 0.44201590 -0.03749126 0.74380550 @@ -1278,7 +1278,7 @@ Po TZV2P-MOLOPT-SR-GTH 0.08799389 -0.31929133 -0.65041403 0.08724776 -0.32210926 -0.39327800 -0.08905576 -0.79760605 0.26157810 0.08795518 0.03632897 0.71735940 0.13945791 -0.07731641 0.91501746 0.03123061 0.28296505 0.14358774 -At TZVP-MOLOPT-SR-GTH +At TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q7 1 2 0 2 5 3 3 1 1.79664104 -0.17074063 0.40163862 -0.05168024 -0.12993162 -0.14936139 0.03746109 -0.16436845 @@ -1287,7 +1287,7 @@ At TZVP-MOLOPT-SR-GTH 0.15037925 0.12485539 0.33621246 0.73755516 -0.71822689 0.51730966 -0.46411658 -0.53146425 0.05991359 0.11864295 -0.10955429 0.62336544 -0.41674063 0.20563022 0.87984125 -0.34663104 -At TZV2P-MOLOPT-SR-GTH +At TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q7 1 2 0 2 5 3 3 2 1.79664104 -0.29172536 0.18870501 -0.11799549 -0.13003096 0.02630610 0.15200812 -0.16875814 -0.06619616 @@ -1298,7 +1298,7 @@ At TZV2P-MOLOPT-SR-GTH # The following MOLOPT basis sets were optimised for the new GTH-PBE pseudopotentials of lanthanides produced by Dr Matthias Krack. -Ce SZV-MOLOPT-SR-GTH +Ce SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q12 1 2 0 3 7 2 1 1 1 4.34805319 -0.03603152 0.02894374 0.02580687 0.00021988 -0.61126175 @@ -1309,7 +1309,7 @@ Ce SZV-MOLOPT-SR-GTH 0.11070108 -0.24057897 0.40341399 0.12940551 0.46996642 -0.09687867 0.03812408 -0.37446907 0.66424728 -0.01067813 0.04396879 -0.00423633 -Ce DZVP-MOLOPT-SR-GTH +Ce DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q12 1 2 0 4 7 3 2 2 2 1 4.34805319 -0.03693169 0.01448984 0.01820783 0.02042755 0.01901605 0.00276651 -0.00877072 -0.55509151 -0.35301648 -0.00490566 @@ -1320,7 +1320,7 @@ Ce DZVP-MOLOPT-SR-GTH 0.11070108 0.27819102 0.58291469 -0.57399058 -0.06147117 0.66003438 0.46433812 -0.63788114 0.39945882 -0.44425964 0.56980319 0.03812408 -0.41542332 0.78701750 0.35421929 -0.21370241 0.68751112 0.00751561 -0.60961852 0.14858429 -0.11836898 0.16778848 -Ce TZVP-MOLOPT-SR-GTH +Ce TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q12 1 2 0 4 7 4 3 3 3 1 4.34805319 -0.00490523 0.01355433 0.01509585 -0.02273155 -0.00800443 0.02899724 -0.00570587 -0.00851705 0.00801818 0.01594992 -0.04756119 0.42829179 -0.50410217 -0.00564092 @@ -1331,7 +1331,7 @@ Ce TZVP-MOLOPT-SR-GTH 0.11070108 -0.02918389 0.41121215 -0.89267676 -0.13797136 0.64016602 0.11847935 0.47936995 0.34232089 -0.37921213 0.73064760 -0.55764130 0.33634400 0.39486645 0.48211975 0.03812408 0.05736029 0.87141921 0.35804295 -0.01514477 0.62636721 0.46862642 -0.50242512 0.64174467 -0.46802232 -0.18504930 -0.16066854 0.54242060 0.43895288 0.03776716 -Ce TZV2P-MOLOPT-SR-GTH +Ce TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q12 1 2 0 4 7 4 3 3 3 2 4.34805319 -0.01631806 0.00050895 -0.02217293 0.02155558 -0.00186571 0.02591333 0.01195755 -0.00278286 0.00852944 0.01293016 0.00051633 -0.10808097 -0.65467081 -0.01547504 -0.01580176 @@ -1412,7 +1412,7 @@ Ce TZV2P-MOLOPT-SR-GTH-q30 0.09592119 -0.14999084 -0.24508769 -0.75675406 0.28120601 0.39226593 0.01966069 0.05767763 0.79618796 -0.15101501 -0.31223874 0.48258353 0.68539904 0.02661582 -0.10583804 0.82036594 0.24145434 -0.76683077 0.21013891 0.03511016 -0.08237897 -0.02123756 -0.50403704 -0.66075705 -0.13945008 -0.00593472 -0.02170293 0.56258790 0.17942897 -0.09858070 0.08875399 0.32301435 -0.07733212 -0.00315655 0.34526713 0.22254376 -0.60779859 -0.17285621 -Pr SZV-MOLOPT-SR-GTH +Pr SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q13 1 2 0 3 7 2 1 1 1 4.51480477 -0.01312158 -0.00712185 0.02432025 0.00004678 -0.59346405 @@ -1423,7 +1423,7 @@ Pr SZV-MOLOPT-SR-GTH 0.11677802 -0.35003793 0.55576638 0.13639310 0.53844603 -0.06966793 0.03681324 -0.36739872 0.62786761 -0.00690304 0.08087356 -0.00528671 -Pr DZVP-MOLOPT-SR-GTH +Pr DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q13 1 2 0 4 7 3 2 2 2 1 4.51480477 -0.02605110 -0.00448706 0.01239377 0.02309227 0.00596946 0.00194863 -0.00442046 -0.50806584 -0.34810266 -0.00686734 @@ -1434,7 +1434,7 @@ Pr DZVP-MOLOPT-SR-GTH 0.11677802 0.26419463 0.49944712 -0.56338266 -0.09060227 0.72666285 0.47007647 -0.67651905 0.47062258 -0.50866692 0.67639021 0.03681324 -0.43738873 0.79522539 0.36132012 -0.21190339 0.64488480 -0.01680103 -0.62875623 0.17983135 -0.16457021 0.31979382 -Pr TZVP-MOLOPT-SR-GTH +Pr TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q13 1 2 0 4 7 4 3 3 3 1 4.51480477 -0.02907188 0.00658882 -0.00290089 0.02453938 0.01450223 0.00405933 0.05855622 -0.00381841 0.01009495 0.01928180 -0.11632947 0.43282040 -0.43644688 -0.00501779 @@ -1445,7 +1445,7 @@ Pr TZVP-MOLOPT-SR-GTH 0.11677802 0.10047503 0.35851502 -0.75409638 -0.30900290 0.68794540 0.15811548 0.48999163 0.35293567 -0.26382006 0.80942312 -0.52359887 0.29671786 0.46805821 0.58694380 0.03681324 0.14582455 0.81888962 0.52377135 -0.14890831 0.58220187 0.44601860 -0.53343326 0.69282857 -0.51361565 -0.26188725 -0.08061895 0.55133237 0.47396475 0.22525394 -Pr TZV2P-MOLOPT-SR-GTH +Pr TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q13 1 2 0 4 7 4 3 3 3 2 4.51480477 -0.01786732 -0.00843878 -0.02631974 0.03265678 0.00607679 0.01986468 -0.06027920 -0.00428056 0.01219480 0.01847960 0.01486278 -0.05861144 -0.62309466 -0.00779310 0.01636565 @@ -1456,7 +1456,7 @@ Pr TZV2P-MOLOPT-SR-GTH 0.11677802 0.49054658 0.14846836 -0.76821000 -0.13844691 0.60834686 0.20018778 -0.54326092 0.60312869 -0.07841146 0.70913110 -0.18168444 0.76064486 -0.05383521 0.53410974 0.55553029 0.03681324 -0.00579910 0.91642957 0.29057799 -0.10417134 0.74550636 0.15758933 0.42581505 0.65639452 -0.41667872 -0.33779322 0.25806955 0.63518474 -0.10680155 0.15741324 0.58508653 -Nd SZV-MOLOPT-SR-GTH +Nd SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q14 1 2 0 3 7 2 1 1 1 4.69889675 -0.00699237 -0.01117030 0.01970307 0.00029051 -0.57805673 @@ -1467,7 +1467,7 @@ Nd SZV-MOLOPT-SR-GTH 0.12019590 -0.44429892 0.54552573 0.13847705 0.55934639 -0.07053817 0.03757949 -0.40526995 0.53351045 -0.00820257 0.10639261 -0.00334492 -Nd DZVP-MOLOPT-SR-GTH +Nd DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q14 1 2 0 4 7 3 2 2 2 1 4.69889675 -0.02694194 -0.00854110 0.01848050 0.01762687 0.00869998 0.00215610 -0.00471271 -0.49416072 -0.33163809 -0.00707320 @@ -1478,7 +1478,7 @@ Nd DZVP-MOLOPT-SR-GTH 0.12019590 0.28846338 0.53912847 -0.56434612 -0.05144366 0.68960915 0.48593037 -0.67045025 0.44550406 -0.50788241 0.70279553 0.03757949 -0.44057825 0.75887684 0.39985778 -0.20061077 0.69187357 0.00919254 -0.62651147 0.19574117 -0.18762034 0.42172811 -Nd TZVP-MOLOPT-SR-GTH +Nd TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q14 1 2 0 4 7 4 3 3 3 1 4.69889675 0.02194148 0.00147603 0.06690960 -0.03034719 0.02186719 -0.00703677 0.06892111 -0.00228618 0.01148466 0.02850757 -0.10130321 0.35215445 -0.47971783 -0.00494987 @@ -1489,7 +1489,7 @@ Nd TZVP-MOLOPT-SR-GTH 0.12019590 0.25551060 0.25074334 -0.43663946 -0.71770656 0.65826054 0.16826805 0.40187831 0.20222493 -0.36938578 0.86787187 -0.58002893 0.33342651 0.38635668 0.64188103 0.03757949 -0.19939814 0.92160561 -0.00147968 0.30974457 0.60186903 0.44124107 -0.46722160 0.64653073 -0.62811837 -0.33487924 -0.16251521 0.57539459 0.38323725 0.22652138 -Nd TZV2P-MOLOPT-SR-GTH +Nd TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q14 1 2 0 4 7 4 3 3 3 2 4.69889675 -0.03725714 0.02561130 0.05136192 -0.03690665 0.00398265 0.00738155 -0.07391263 -0.00145117 0.01964367 0.02382620 0.00788100 -0.02552006 -0.60375011 -0.00827705 0.01691660 @@ -1500,7 +1500,7 @@ Nd TZV2P-MOLOPT-SR-GTH 0.12019590 0.37739549 0.42806838 -0.28281350 -0.69007155 0.58114994 0.15594006 -0.49406160 0.65527533 -0.01203312 0.70755193 -0.12969061 0.79182990 -0.02729143 0.58704718 0.49769932 0.03757949 -0.02133392 0.70147707 -0.28853042 0.62104861 0.76826317 0.18031241 0.32775918 0.60627251 -0.54344486 -0.42172618 0.25445746 0.59884989 -0.07023110 0.14124658 0.64710450 -Pm SZV-MOLOPT-SR-GTH +Pm SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q15 1 2 0 3 7 2 1 1 1 4.91020816 0.00389571 -0.02381099 0.01926012 -0.00088290 -0.58476246 @@ -1511,7 +1511,7 @@ Pm SZV-MOLOPT-SR-GTH 0.12328495 -0.57674605 0.54420306 0.12612823 0.55030896 -0.05035359 0.03831524 -0.29985272 0.29994256 -0.00678754 0.07480617 -0.00005009 -Pm DZVP-MOLOPT-SR-GTH +Pm DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q15 1 2 0 4 7 3 2 2 2 1 4.91020816 -0.05020858 0.01155574 0.05232215 0.01729242 0.00893041 -0.00100494 -0.01128647 -0.49113620 -0.33626456 -0.00538396 @@ -1522,7 +1522,7 @@ Pm DZVP-MOLOPT-SR-GTH 0.12328495 0.25327037 0.49188835 -0.57193820 -0.05433886 0.72892106 0.50648919 -0.56012252 0.46542092 -0.53502902 0.64006690 0.03831524 -0.29756806 0.78207384 0.29743231 -0.17283346 0.65620500 -0.02965487 -0.73907723 0.19466199 -0.19686757 0.36603500 -Pm TZVP-MOLOPT-SR-GTH +Pm TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q15 1 2 0 4 7 4 3 3 3 1 4.91020816 0.02647218 0.01240160 0.08372976 -0.02003010 0.00580021 -0.01091898 0.07111891 -0.00284689 0.01751617 0.03066765 -0.05724360 0.46851805 -0.37843550 -0.00909785 @@ -1533,7 +1533,7 @@ Pm TZVP-MOLOPT-SR-GTH 0.12328495 0.18527931 0.41862662 -0.31213830 -0.74681963 0.63102582 0.08967204 0.44995209 0.25074908 -0.26601264 0.89714703 -0.57742635 0.26648890 0.44206621 0.52804329 0.03831524 -0.27232831 0.77916640 -0.15958968 0.51001667 0.70808108 0.32872124 -0.34044544 0.69160088 -0.60337434 -0.30055984 -0.10948569 0.48326448 0.50496124 0.25967262 -Pm TZV2P-MOLOPT-SR-GTH +Pm TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q15 1 2 0 4 7 4 3 3 3 2 4.91020816 -0.04378684 0.05423671 0.05723742 -0.00737441 -0.00274285 0.01074004 -0.06989618 -0.00049031 0.02699244 0.02606364 -0.05924264 -0.14943682 -0.58337063 -0.01073209 0.01587386 @@ -1544,7 +1544,7 @@ Pm TZV2P-MOLOPT-SR-GTH 0.12328495 0.55592234 0.54111825 -0.13758863 -0.46961140 0.59247793 0.17056343 -0.44866807 0.51000328 -0.00413589 0.80265337 -0.10572956 0.77061523 -0.17925461 0.48913774 0.56474059 0.03831524 0.15636434 0.41541290 -0.40115318 0.79794740 0.76646595 0.14406265 0.29390100 0.67318272 -0.56105719 -0.27952192 0.28579443 0.55047870 -0.22842698 0.21643435 0.62962477 -Sm SZV-MOLOPT-SR-GTH +Sm SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q16 1 2 0 3 7 2 1 1 1 5.15953935 -0.00144423 -0.02043371 0.01541585 -0.00018167 -0.57146324 @@ -1555,7 +1555,7 @@ Sm SZV-MOLOPT-SR-GTH 0.12405760 -0.49555377 0.60072705 0.13275189 0.54804960 -0.06179469 0.03880572 -0.29189114 0.37809420 -0.00917591 0.09208108 -0.00229246 -Sm DZVP-MOLOPT-SR-GTH +Sm DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q16 1 2 0 4 7 3 2 2 2 1 5.15953935 -0.05041158 0.00946092 0.04932099 0.01301669 0.01346793 0.00001068 -0.00899352 -0.49557570 -0.30521905 -0.00473342 @@ -1566,7 +1566,7 @@ Sm DZVP-MOLOPT-SR-GTH 0.12405760 0.26083358 0.49410321 -0.58933757 0.00915444 0.72102705 0.55327070 -0.49887790 0.44239280 -0.56765884 0.71180896 0.03880572 -0.29940297 0.74278334 0.22953100 -0.11575511 0.63163471 0.02438609 -0.77520574 0.19985201 -0.22115761 0.37412253 -Sm TZVP-MOLOPT-SR-GTH +Sm TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q16 1 2 0 4 7 4 3 3 3 1 5.15953935 0.02895514 0.01513553 0.08561069 -0.01217890 0.02406019 -0.00955952 0.05543486 -0.00043417 0.02257594 0.02843103 -0.01673299 0.45620608 -0.37892634 -0.00791379 @@ -1577,7 +1577,7 @@ Sm TZVP-MOLOPT-SR-GTH 0.12405760 0.39512363 0.27328347 -0.23601652 -0.77995389 0.67853840 0.20007302 0.21437419 0.36915480 -0.18363413 0.83710732 -0.58518430 0.29214137 0.39003141 0.52801204 0.03880572 -0.31720936 0.81428578 -0.29839523 0.29723381 0.54632163 0.42501728 -0.49085809 0.64855112 -0.58908869 -0.23433932 -0.11643422 0.51534858 0.50031158 0.29792308 -Sm TZV2P-MOLOPT-SR-GTH +Sm TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q16 1 2 0 4 7 4 3 3 3 2 5.15953935 -0.02857270 0.04727115 0.06886671 -0.03864386 -0.01362887 0.01429289 -0.05697376 0.00368169 0.01890085 0.02714217 -0.04780658 -0.16745573 -0.56490046 -0.01257262 0.01244197 @@ -1588,7 +1588,7 @@ Sm TZV2P-MOLOPT-SR-GTH 0.12405760 0.58775035 0.43209388 -0.21009293 -0.57797409 0.49310026 0.28598366 -0.47533867 0.62359309 -0.19133400 0.64487382 -0.08141213 0.73400734 -0.19768131 0.40811356 0.56399390 0.03880572 -0.05257417 0.53740181 -0.46990221 0.63637242 0.78111089 0.19144766 0.14291673 0.61886683 -0.43843729 -0.42203093 0.36554491 0.56691374 -0.25891091 0.13476171 0.71828386 -Eu SZV-MOLOPT-SR-GTH +Eu SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q17 1 2 0 3 7 2 1 1 1 5.38735781 0.00079848 -0.01891094 0.01709100 0.00091280 -0.57697386 @@ -1599,7 +1599,7 @@ Eu SZV-MOLOPT-SR-GTH 0.13428391 -0.39713619 0.60325424 0.15899539 0.57775396 -0.06943160 0.04021574 -0.28087502 0.47343739 -0.01000055 0.14441486 -0.00479976 -Eu DZVP-MOLOPT-SR-GTH +Eu DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q17 1 2 0 4 7 3 2 2 2 1 5.38735781 -0.04280330 -0.01614584 0.05111328 0.01469124 0.00986923 0.00032400 -0.00307493 -0.46191946 -0.36224305 0.00077931 @@ -1610,7 +1610,7 @@ Eu DZVP-MOLOPT-SR-GTH 0.13428391 0.26075225 0.48492685 -0.55080509 -0.03971222 0.65517856 0.46496314 -0.65188013 0.47058457 -0.50211418 0.66602987 0.04021574 -0.29753339 0.74358120 0.25165448 -0.22605034 0.69599399 -0.01375210 -0.68147312 0.28865373 -0.26126053 0.56411385 -Eu TZVP-MOLOPT-SR-GTH +Eu TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q17 1 2 0 4 7 4 3 3 3 1 5.38735781 0.00079804 0.02497844 0.10615071 0.02061457 0.00981804 -0.00436431 0.04044263 -0.00341551 0.01620943 0.03761877 -0.00782654 0.42275805 -0.41827242 -0.00052121 @@ -1621,7 +1621,7 @@ Eu TZVP-MOLOPT-SR-GTH 0.13428391 0.37126147 0.23523749 0.03850385 -0.80227872 0.58961978 0.16172654 0.37607759 0.23949896 -0.35202161 0.87593566 -0.60232363 0.27128074 0.30910909 0.64309485 0.04021574 -0.11768413 0.84908126 -0.42889432 0.24022556 0.61796204 0.51445148 -0.38344341 0.74379139 -0.51071258 -0.34012108 -0.20311324 0.55521694 0.49608706 0.37575702 -Eu TZV2P-MOLOPT-SR-GTH +Eu TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q17 1 2 0 4 7 4 3 3 3 2 5.38735781 -0.04872403 0.05532284 0.08881389 0.01707212 -0.00215823 0.01078839 -0.04042394 -0.00005429 0.03241438 0.02957484 -0.03869619 -0.01285003 -0.59332511 -0.00341713 0.00465520 @@ -1632,7 +1632,7 @@ Eu TZV2P-MOLOPT-SR-GTH 0.13428391 0.37518611 0.42037293 0.12924549 -0.73628922 0.49002233 0.21610582 -0.46113603 0.58606515 0.06291588 0.75651486 -0.24721397 0.67104745 0.01943985 0.51858922 0.37742021 0.04021574 0.14167906 0.58559489 -0.66539791 0.38004825 0.80725810 0.22566103 0.27696006 0.68551565 -0.50949023 -0.34327950 0.24612222 0.73741082 -0.07347251 -0.00300962 0.89191938 -Gd SZV-MOLOPT-SR-GTH +Gd SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q18 1 2 0 3 7 2 1 1 1 5.51542296 -0.01311383 -0.00356326 0.01710098 0.00140876 -0.59833860 @@ -1643,7 +1643,7 @@ Gd SZV-MOLOPT-SR-GTH 0.13152849 -0.23426340 0.60483176 0.11240660 0.54931902 -0.03125492 0.04378981 -0.25807384 0.68780633 -0.01116835 0.10103347 0.00080978 -Gd DZVP-MOLOPT-SR-GTH +Gd DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q18 1 2 0 4 7 3 2 2 2 1 5.51542296 -0.02724033 -0.01090649 0.02855186 0.01524002 0.00826436 0.00179298 -0.00379733 -0.50400257 -0.33255774 0.00331856 @@ -1654,7 +1654,7 @@ Gd DZVP-MOLOPT-SR-GTH 0.13152849 0.28453883 0.43283151 -0.68115615 -0.05826563 0.67157013 0.42474625 -0.71654047 0.44876308 -0.56000607 0.68364951 0.04378981 -0.25486223 0.83137185 0.31429810 -0.19100718 0.69525719 -0.03097024 -0.62050388 0.21801999 -0.24881033 0.51812239 -Gd TZVP-MOLOPT-SR-GTH +Gd TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q18 1 2 0 4 7 4 3 3 3 1 5.51542296 0.00838600 0.02296341 0.09861267 0.01060887 0.01258801 -0.00099257 0.04330621 0.00419927 0.03174974 0.05336582 -0.15284056 0.41613730 -0.42082529 -0.00200309 @@ -1665,7 +1665,7 @@ Gd TZVP-MOLOPT-SR-GTH 0.13152849 0.39682284 0.25287666 -0.02198962 -0.80308460 0.63270019 0.20278459 0.22291716 0.39187238 -0.39013009 0.69469801 -0.54505726 0.29495750 0.50081342 0.74415350 0.04378981 -0.14634730 0.89053205 -0.33426010 0.25350263 0.61533939 0.39729969 -0.40211190 0.59970424 -0.51712644 -0.26465410 -0.12176865 0.48209937 0.44637400 0.38297654 -Gd TZV2P-MOLOPT-SR-GTH +Gd TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q18 1 2 0 4 7 4 3 3 3 2 5.51542296 -0.04130786 0.04691719 0.08359565 0.00229809 -0.00275663 0.00849185 -0.04336622 -0.00088178 0.05687714 0.03724124 -0.00366573 0.03928397 -0.60998756 -0.00645088 0.01686148 @@ -1676,7 +1676,7 @@ Gd TZV2P-MOLOPT-SR-GTH 0.13152849 0.38927186 0.51621922 -0.03161299 -0.68371279 0.52779418 0.24947641 -0.37288018 0.54202385 0.02894479 0.70384858 0.00345982 0.79348763 0.05772527 0.69154801 0.28327077 0.04378981 0.10920003 0.62423830 -0.47134954 0.60232178 0.74384424 0.30192931 0.20354070 0.67807438 -0.44629639 -0.13378135 0.36413362 0.55353436 -0.01387539 0.09831903 0.84287977 -Tb SZV-MOLOPT-SR-GTH +Tb SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q19 1 2 0 3 7 2 1 1 1 5.84477789 -0.00712686 -0.00922139 0.01400644 0.00050746 -0.57563145 @@ -1687,7 +1687,7 @@ Tb SZV-MOLOPT-SR-GTH 0.13899508 -0.28989359 0.65204056 0.11342331 0.56178165 -0.04051545 0.04156639 -0.25733089 0.58907054 -0.00907586 0.10986022 -0.00158677 -Tb DZVP-MOLOPT-SR-GTH +Tb DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q19 1 2 0 4 7 3 2 2 2 1 5.84477789 -0.02490765 -0.01427314 0.02691836 0.01396340 -0.00222201 0.00124240 -0.00191960 -0.46082028 -0.35700486 0.00380828 @@ -1698,7 +1698,7 @@ Tb DZVP-MOLOPT-SR-GTH 0.13899508 0.30875506 0.45810354 -0.70746257 0.02631729 0.69007303 0.45100643 -0.69525741 0.43552637 -0.45677031 0.61486039 0.04156639 -0.45748757 0.77268630 0.30651838 -0.09777365 0.70618382 -0.02074197 -0.63403058 0.18077650 -0.16989195 0.55947797 -Tb TZVP-MOLOPT-SR-GTH +Tb TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q19 1 2 0 4 7 4 3 3 3 1 5.84477789 0.02221179 0.02037521 0.12667105 0.00826132 -0.00561706 0.00612856 0.01545700 -0.00654099 0.01907850 0.03080006 -0.18908511 0.38705452 -0.40177549 0.00051031 @@ -1709,7 +1709,7 @@ Tb TZVP-MOLOPT-SR-GTH 0.13899508 0.35636291 0.33267502 -0.21975949 -0.73417331 0.64638935 0.19906125 0.32848091 0.28304994 -0.32056053 0.80620462 -0.49810126 0.29679682 0.52570555 0.66792774 0.04156639 -0.16780275 0.85909282 -0.23891104 0.41262520 0.63366171 0.36954157 -0.34125240 0.69752247 -0.47818063 -0.18082156 -0.09188727 0.49530010 0.44164579 0.40017005 -Tb TZV2P-MOLOPT-SR-GTH +Tb TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q19 1 2 0 4 7 4 3 3 3 2 5.84477789 -0.04212759 0.07412075 0.09798077 -0.03837452 -0.00648484 0.01237214 -0.00999459 -0.00106139 0.02633872 0.03441011 -0.06489920 -0.12795429 -0.57117063 -0.00455226 0.01569035 @@ -1720,7 +1720,7 @@ Tb TZV2P-MOLOPT-SR-GTH 0.13899508 0.35091111 0.29410704 -0.44332051 -0.66793638 0.61378201 0.35602127 -0.20865625 0.58920226 -0.13870892 0.69520440 -0.00196785 0.75290741 -0.16223896 0.61926997 0.28304815 0.04156639 0.17800249 0.64706165 -0.33551150 0.65162619 0.65307243 0.20242839 0.41699609 0.67485705 -0.40356540 -0.38147392 0.38537441 0.52972096 -0.21555104 0.11481597 0.85770987 -Dy SZV-MOLOPT-SR-GTH +Dy SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q20 1 2 0 3 7 2 1 1 1 6.18926622 -0.00278525 -0.01076236 0.01150504 -0.00051549 -0.57033431 @@ -1731,7 +1731,7 @@ Dy SZV-MOLOPT-SR-GTH 0.14521094 -0.51736088 0.56209669 0.11541251 0.59363925 -0.04484401 0.04260420 -0.32658079 0.37212934 -0.00755762 0.08368203 -0.00294767 -Dy DZVP-MOLOPT-SR-GTH +Dy DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q20 1 2 0 4 7 3 2 2 2 1 6.18926622 -0.01857360 -0.00237197 0.01241798 0.01201959 -0.00184807 -0.00068977 -0.00755396 -0.45335182 -0.35447910 -0.00295257 @@ -1742,7 +1742,7 @@ Dy DZVP-MOLOPT-SR-GTH 0.14521094 0.35579052 0.38924895 -0.77899941 -0.06646420 0.75924850 0.39803765 -0.74527679 0.47023313 -0.51443162 0.60787315 0.04260420 -0.38827479 0.76645866 0.24218085 -0.16239843 0.61654754 -0.05141095 -0.59891021 0.19734793 -0.19406192 0.37017135 -Dy TZVP-MOLOPT-SR-GTH +Dy TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q20 1 2 0 4 7 4 3 3 3 1 6.18926622 -0.07910021 0.05682513 -0.01756416 0.09096355 -0.00187223 0.00251834 0.01565962 0.00667413 -0.00958345 -0.00926557 -0.08023456 0.43865057 -0.37437522 -0.00206210 @@ -1753,7 +1753,7 @@ Dy TZVP-MOLOPT-SR-GTH 0.14521094 0.01283083 0.42836558 -0.74182020 -0.42553947 0.79542058 0.05784689 0.20219114 0.28462361 -0.37165069 0.79575297 -0.49709034 0.32087568 0.47779727 0.52502787 0.04260420 0.30954024 0.54255892 0.62427325 -0.38833733 0.53467147 0.32074068 -0.42370588 0.63486638 -0.41126020 -0.10792258 -0.08698883 0.41055751 0.43357451 0.44528535 -Dy TZV2P-MOLOPT-SR-GTH +Dy TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q20 1 2 0 4 7 4 3 3 3 2 6.18926622 -0.01608605 0.05958229 0.08659831 -0.04938139 -0.00878563 0.00700112 -0.01107459 0.00259811 -0.01565361 -0.00957587 -0.05565573 -0.08980457 -0.57236418 -0.00495402 0.00610170 @@ -1764,7 +1764,7 @@ Dy TZV2P-MOLOPT-SR-GTH 0.14521094 0.38350226 0.28547621 -0.59638568 -0.52244457 0.67009959 0.23445084 -0.39721734 0.54133437 -0.13240312 0.70443039 -0.16563449 0.73502099 -0.09999136 0.52333690 0.20082044 0.04260420 -0.01913047 0.67972725 -0.29218963 0.66878410 0.64275484 0.22761022 0.28584147 0.59635204 -0.41228180 -0.11176710 0.23889754 0.56793323 -0.15976859 0.13201389 0.93457898 -Ho SZV-MOLOPT-SR-GTH +Ho SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q21 1 2 0 3 7 2 1 1 1 6.54556284 0.00043410 -0.00903029 0.01204044 -0.00132027 -0.56510690 @@ -1775,7 +1775,7 @@ Ho SZV-MOLOPT-SR-GTH 0.15211707 -0.50543929 0.53520471 0.11941504 0.60460900 -0.04560581 0.04370827 -0.35436919 0.39285450 -0.00816004 0.09331761 -0.00215703 -Ho DZVP-MOLOPT-SR-GTH +Ho DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q21 1 2 0 4 7 3 2 2 2 1 6.54556284 -0.00724016 -0.00662303 0.00110941 0.01327301 -0.00447139 -0.00219331 -0.00638452 -0.49398256 -0.28471169 -0.00061775 @@ -1786,7 +1786,7 @@ Ho DZVP-MOLOPT-SR-GTH 0.15211707 0.37427888 0.48081888 -0.71995150 -0.05725638 0.73919450 0.31416910 -0.79367825 0.39958878 -0.58965160 0.59724858 0.04370827 -0.27863355 0.76266067 0.45121475 -0.16884208 0.64240127 -0.10949627 -0.57444321 0.18209752 -0.23927814 0.39898548 -Ho TZVP-MOLOPT-SR-GTH +Ho TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q21 1 2 0 4 7 4 3 3 3 1 6.54556284 -0.06367390 0.04774420 -0.02708887 0.07692704 -0.00657348 0.00560091 0.01056595 0.00331374 -0.00817152 -0.00643255 -0.04466285 0.33941155 -0.46375440 -0.00035980 @@ -1797,7 +1797,7 @@ Ho TZVP-MOLOPT-SR-GTH 0.15211707 0.14439441 0.32445927 -0.72024747 -0.50679038 0.76758991 0.15218398 0.39874449 0.27579366 -0.15484515 0.94070499 -0.61293379 0.32926557 0.29879153 0.50757149 0.04370827 0.37871320 0.61516188 0.60990542 -0.26229757 0.49094229 0.45333234 -0.48988065 0.66867612 -0.64224970 -0.26986778 -0.21698060 0.49697690 0.33248752 0.45768657 -Ho TZV2P-MOLOPT-SR-GTH +Ho TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q21 1 2 0 4 7 4 3 3 3 2 6.54556284 -0.02461029 -0.01354241 -0.03266500 0.10637237 -0.00767966 0.00963299 -0.00413381 0.00021084 -0.01161439 -0.00785944 0.03663418 -0.04594112 -0.57324859 -0.00164074 0.00220095 @@ -1808,7 +1808,7 @@ Ho TZV2P-MOLOPT-SR-GTH 0.15211707 0.30820661 0.14054036 -0.84243000 -0.28193984 0.63719894 0.27335919 -0.52165963 0.73775025 0.07376673 0.66314089 -0.19187490 0.70631063 -0.06333672 0.60675126 -0.04874662 0.04370827 0.01786506 0.94090321 0.25763009 -0.09769350 0.67145472 0.22149807 0.43018604 0.53913436 -0.64562213 -0.49968121 0.26537562 0.62281191 -0.07896177 0.04247770 0.99282260 -Er SZV-MOLOPT-SR-GTH +Er SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q22 1 2 0 3 7 2 1 1 1 6.88248204 -0.00083346 -0.00900915 0.01238891 -0.00163958 -0.56144484 @@ -1819,7 +1819,7 @@ Er SZV-MOLOPT-SR-GTH 0.16055257 -0.28430139 0.67094758 0.13121537 0.61984377 -0.04604479 0.04488487 -0.19172569 0.48566996 -0.00802203 0.10404873 -0.00191935 -Er DZVP-MOLOPT-SR-GTH +Er DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q22 1 2 0 4 7 3 2 2 2 1 6.88248204 -0.00057480 -0.01022403 -0.00549710 0.01353865 -0.00624407 -0.00191026 -0.00498305 -0.47760921 -0.30344934 0.00050088 @@ -1830,7 +1830,7 @@ Er DZVP-MOLOPT-SR-GTH 0.16055257 0.32719666 0.40556778 -0.78219948 0.00438748 0.72037937 0.37901153 -0.76572208 0.43176612 -0.59208325 0.59219143 0.04488487 -0.31473520 0.79687258 0.38477565 -0.13183131 0.66938994 -0.06341245 -0.57975613 0.21604723 -0.26422734 0.43703518 -Er TZVP-MOLOPT-SR-GTH +Er TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q22 1 2 0 4 7 4 3 3 3 1 6.88248204 -0.05215566 0.02158139 -0.02484296 0.06791895 -0.00446059 0.00936983 0.00834330 0.00073670 -0.00446844 -0.00464029 -0.06168487 0.32549240 -0.46656698 0.00139907 @@ -1841,7 +1841,7 @@ Er TZVP-MOLOPT-SR-GTH 0.16055257 0.09788214 0.13413894 -0.76741399 -0.53372222 0.84986497 0.12818490 0.41774829 0.46163088 -0.15871487 0.86996429 -0.54966679 0.38511083 0.34150919 0.48572709 0.04488487 0.23493278 0.80082913 0.43450776 -0.30447270 0.43422698 0.31153723 -0.76351685 0.69250593 -0.54016172 -0.46901022 -0.11306560 0.57177370 0.35423073 0.45591772 -Er TZV2P-MOLOPT-SR-GTH +Er TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q22 1 2 0 4 7 4 3 3 3 2 6.88248204 -0.00921755 0.02243897 0.02953464 -0.01693951 -0.00917415 0.01021546 -0.00393451 -0.00176135 -0.00435042 -0.00175494 -0.00180170 -0.04465337 -0.56894926 -0.00245497 0.00839884 @@ -1852,7 +1852,7 @@ Er TZV2P-MOLOPT-SR-GTH 0.16055257 0.50704494 0.11703098 -0.76563453 -0.22326861 0.68024809 0.17807475 -0.64909476 0.68377483 0.20655424 0.69740362 -0.25916401 0.66715196 -0.02962215 0.50390300 0.13606357 0.04488487 -0.04427876 0.87309469 -0.07538756 0.46683012 0.66408319 0.19523031 0.61559253 0.67061301 -0.54649975 -0.48961826 0.39338568 0.70360834 -0.10942167 0.04715454 0.97237811 -Tm SZV-MOLOPT-SR-GTH +Tm SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q23 1 2 0 3 7 2 1 1 1 7.21251657 0.00097210 -0.01116735 0.00881060 -0.00153325 -0.55832016 @@ -1863,7 +1863,7 @@ Tm SZV-MOLOPT-SR-GTH 0.16435080 -0.47618960 0.58710152 0.13836400 0.61201264 -0.04967893 0.04571635 -0.28883419 0.37607365 -0.00782678 0.12396042 -0.00324375 -Tm DZVP-MOLOPT-SR-GTH +Tm DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q23 1 2 0 4 7 3 2 2 2 1 7.21251657 -0.00488381 -0.00771561 -0.00361202 0.00898398 0.00216626 -0.00377681 -0.00611023 -0.49760690 -0.26437871 0.00005766 @@ -1874,7 +1874,7 @@ Tm DZVP-MOLOPT-SR-GTH 0.16435080 0.27287427 0.45732598 -0.74943658 -0.24025570 0.64289013 0.52985986 -0.56331681 0.39326440 -0.62533878 0.60451902 0.04571635 -0.23032299 0.79661098 0.49940722 -0.39615476 0.61169187 -0.03109295 -0.75813810 0.20975963 -0.29444044 0.50711155 -Tm TZVP-MOLOPT-SR-GTH +Tm TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q23 1 2 0 4 7 4 3 3 3 1 7.21251657 -0.00818060 -0.00616556 -0.00287063 -0.00132637 -0.00131229 0.00376093 0.01399786 -0.00085576 -0.00627931 -0.01227559 -0.08961238 0.36689171 -0.42664996 0.00092079 @@ -1885,7 +1885,7 @@ Tm TZVP-MOLOPT-SR-GTH 0.16435080 -0.06419747 0.41847534 -0.86810093 -0.17740613 0.68862429 0.13930593 0.60524082 0.36405850 -0.24229809 0.86770941 -0.64845751 0.20045898 0.33512173 0.51993606 0.04571635 0.17556475 0.88181761 0.35497020 0.25310793 0.60074083 0.42310147 -0.59040462 0.74374781 -0.49228244 -0.38604871 -0.18205341 0.58112822 0.45819467 0.36221266 -Tm TZV2P-MOLOPT-SR-GTH +Tm TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q23 1 2 0 4 7 4 3 3 3 2 7.21251657 -0.00825832 0.00027670 0.00191212 -0.00237647 -0.00258605 0.00542165 -0.01564239 -0.00318527 -0.00815090 -0.00793757 0.03981932 -0.10675325 -0.55699847 -0.00222679 0.00850624 @@ -1896,7 +1896,7 @@ Tm TZV2P-MOLOPT-SR-GTH 0.16435080 0.46736913 0.16857571 -0.84103373 -0.01682376 0.61747657 0.08439224 -0.64605791 0.50348822 0.03291502 0.80641691 -0.28871186 0.65832854 -0.11628371 0.48811835 0.25762307 0.04571635 -0.07680939 0.85978480 0.10156052 0.48905841 0.75386967 0.18152499 0.48278339 0.72776575 -0.51766170 -0.31035076 0.36670290 0.71458949 -0.15890323 0.18948753 0.89167493 -Yb SZV-MOLOPT-SR-GTH +Yb SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q24 1 2 0 3 8 2 1 1 1 7.56596430 -0.00564253 0.00809112 0.00077810 -0.00001754 -0.56770844 @@ -1908,7 +1908,7 @@ Yb SZV-MOLOPT-SR-GTH 0.08380219 -0.49590405 0.83100687 -0.00377045 0.33180751 -0.01887470 0.03189351 -0.03971066 0.06273181 0.00032579 0.01046027 0.00119129 -Yb DZVP-MOLOPT-SR-GTH +Yb DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q24 1 2 0 4 8 3 2 2 2 1 7.56596430 0.02003616 0.00786478 -0.02438664 0.00173808 -0.00051277 -0.00171945 -0.00044046 -0.45952440 -0.33948333 -0.00063284 @@ -1920,7 +1920,7 @@ Yb DZVP-MOLOPT-SR-GTH 0.08380219 -0.24419404 0.86991947 -0.33871845 -0.63502380 0.65890861 -0.10210798 -0.81713902 0.49267643 -0.55101188 0.85540905 0.03189351 -0.72885645 0.04319083 0.63583132 -0.20672919 0.21750922 -0.26412773 -0.33976759 0.06100248 -0.06487068 0.06463178 -Yb TZVP-MOLOPT-SR-GTH +Yb TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q24 1 2 0 4 8 4 3 3 3 1 7.56596430 -0.00177699 0.00470650 -0.01455331 0.00137497 0.00458967 -0.00368897 0.00969138 -0.00440790 -0.01350205 -0.01745701 -0.08474619 0.21652408 -0.52966497 0.00231802 @@ -1932,7 +1932,7 @@ Yb TZVP-MOLOPT-SR-GTH 0.08380219 0.32858485 0.72390110 0.23624056 -0.47614591 0.73820907 0.42468819 -0.31044679 0.86560542 -0.24095363 -0.06805182 -0.33634696 0.71767734 0.32130091 0.69239380 0.03189351 -0.33241730 0.42975919 0.55815191 0.60661505 -0.04568575 0.35607978 -0.56548291 0.31343951 -0.14868811 -0.33386977 0.09109888 0.39340970 0.09060053 0.06366329 -Yb TZV2P-MOLOPT-SR-GTH +Yb TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q24 1 2 0 4 8 4 3 3 3 2 7.56596430 0.00562262 0.00137747 -0.01266176 0.01374412 0.00231294 -0.00149941 -0.00835568 -0.00983401 -0.01689369 -0.00351587 0.06069945 -0.05384811 -0.57084882 0.00247887 0.00023538 @@ -1944,7 +1944,7 @@ Yb TZV2P-MOLOPT-SR-GTH 0.08380219 0.01070653 0.90785357 0.18413713 -0.12368949 0.84407021 0.01360770 0.35273877 0.83752706 -0.37007115 -0.14451061 0.60188020 0.69880904 -0.02323317 0.20425909 0.91618525 0.03189351 -0.28687717 0.26492878 0.09971313 0.80188418 0.16712704 0.12805126 0.51660491 0.14795704 -0.35674565 -0.22412525 0.27001623 0.10631441 -0.00634453 -0.11325493 0.25864925 -Lu SZV-MOLOPT-SR-GTH +Lu SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q25 1 2 0 3 7 2 1 1 1 7.81599376 -0.01015329 -0.00544675 0.00624952 0.00202655 -0.58093096 @@ -1955,7 +1955,7 @@ Lu SZV-MOLOPT-SR-GTH 0.15924896 -0.44044107 0.55720899 0.10940466 0.60392481 -0.04255090 0.05080410 -0.37958269 0.48483738 -0.01319011 0.13235752 -0.00087446 -Lu DZVP-MOLOPT-SR-GTH +Lu DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q25 1 2 0 4 7 3 2 2 2 1 7.81599376 0.00135306 -0.00332564 -0.02242764 0.00708017 -0.00093370 0.00142793 -0.00067867 -0.46244997 -0.35634026 0.00464027 @@ -1966,7 +1966,7 @@ Lu DZVP-MOLOPT-SR-GTH 0.15924896 0.43449728 0.32985099 -0.75517254 -0.11291654 0.59789058 0.36582785 -0.70411989 0.50021222 -0.59017458 0.68697818 0.05080410 -0.31153411 0.89783224 0.27310609 -0.29850215 0.73488762 -0.16781527 -0.69305390 0.32216241 -0.34283471 0.55233689 -Lu TZVP-MOLOPT-SR-GTH +Lu TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q25 1 2 0 4 7 4 3 3 3 1 7.81599376 -0.07714778 0.02456345 -0.06739361 0.16992900 -0.00316923 0.00173188 0.00617408 -0.00084549 0.00215860 0.00604219 -0.09263396 0.36147804 -0.45372761 0.00421518 @@ -1977,7 +1977,7 @@ Lu TZVP-MOLOPT-SR-GTH 0.15924896 -0.13836081 0.34051514 -0.89367438 -0.08420034 0.64803227 -0.12396556 0.74715994 0.24163243 -0.30827807 0.90739516 -0.68729732 0.20201512 0.34455831 0.76304894 0.05080410 0.01291291 0.91883699 0.36928369 0.07700068 0.62130048 0.64767973 -0.42099081 0.61481893 -0.67938094 -0.36796770 -0.02029663 0.68745125 0.48908439 0.36054473 -Lu TZV2P-MOLOPT-SR-GTH +Lu TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q25 1 2 0 4 7 4 3 3 3 2 7.81599376 -0.00959122 -0.00185714 -0.02476945 0.01924388 -0.00194283 0.00510580 -0.00470119 -0.00044160 0.00617432 0.00788778 -0.04121151 -0.15553903 -0.56495964 -0.00123852 0.01383014