From c3ee45b5044d073a5cf25c7fd160134ffd3e8117 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 8 Nov 2022 15:40:23 +0100 Subject: [PATCH] fix def2-tzvp* --- basis/def2-tzvp | 920 ++++++++ basis/def2-tzvpp | 5213 ++++++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 6133 insertions(+) diff --git a/basis/def2-tzvp b/basis/def2-tzvp index bca9165..0222f60 100644 --- a/basis/def2-tzvp +++ b/basis/def2-tzvp @@ -4108,3 +4108,923 @@ F 1 1 0.4180600 1.0000000 $END +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +CE-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 580.08345700 2 20.13782900 +1 ----- p-h potential ----- + 310.30283300 2 15.99848200 +1 ----- d-h potential ----- + 167.81394400 2 14.97418700 +1 ----- f-h potential ----- + -49.39022900 2 23.40245500 +1 ----- g-h potential ----- + -21.33187900 2 16.57055300 +PR-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 577.57312200 2 20.76627800 +1 ----- p-h potential ----- + 295.78584600 2 16.07844800 +1 ----- d-h potential ----- + 150.86705500 2 14.70508900 +1 ----- f-h potential ----- + -48.73676600 2 23.37896900 +1 ----- g-h potential ----- + -22.32948800 2 17.44713800 +ND-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 574.37098000 2 21.35226700 +1 ----- p-h potential ----- + 280.94644000 2 16.11926500 +1 ----- d-h potential ----- + 138.67062700 2 14.49410300 +1 ----- f-h potential ----- + -47.52266800 2 23.18386000 +1 ----- g-h potential ----- + -23.34458700 2 18.34417400 +PM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 575.39574900 2 21.94286500 +1 ----- p-h potential ----- + 281.70451400 2 16.55516100 +1 ----- d-h potential ----- + 123.52473700 2 13.96030800 +1 ----- f-h potential ----- + -50.74151100 2 24.03354600 +1 ----- g-h potential ----- + -24.37251000 2 19.26024500 +SM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 572.98533200 2 22.34447100 +1 ----- p-h potential ----- + 272.35914500 2 16.69459000 +1 ----- d-h potential ----- + 115.29390000 2 13.72770500 +1 ----- f-h potential ----- + -51.10839200 2 24.05909200 +1 ----- g-h potential ----- + -25.42188500 2 20.19724900 +EU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 607.65933100 2 23.47138400 +1 ----- p-h potential ----- + 264.38547600 2 16.77247900 +1 ----- d-h potential ----- + 115.38137500 2 13.98134300 +1 ----- f-h potential ----- + -49.40079400 2 23.96288800 +1 ----- g-h potential ----- + -26.74827300 2 21.23245800 +GD-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 637.20086900 2 24.60215100 +1 ----- p-h potential ----- + 261.68960100 2 16.88925000 +1 ----- d-h potential ----- + 106.85653300 2 13.64335800 +1 ----- f-h potential ----- + -50.68359000 2 24.12691700 +1 ----- g-h potential ----- + -27.57963000 2 22.13188700 +TB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 668.59715500 2 24.95295600 +1 ----- p-h potential ----- + 266.98047500 2 17.61089900 +1 ----- d-h potential ----- + 97.50659600 2 12.97600900 +1 ----- f-h potential ----- + -52.17575700 2 24.24886900 +1 ----- g-h potential ----- + -28.69426800 2 23.13067200 +DY-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 705.67122100 2 26.42958600 +1 ----- p-h potential ----- + 254.86698900 2 17.31703400 +1 ----- d-h potential ----- + 95.04518700 2 12.91359900 +1 ----- f-h potential ----- + -54.57409300 2 24.90787800 +1 ----- g-h potential ----- + -29.82827700 2 24.14875300 +HO-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 755.70313600 2 28.39725700 +1 ----- p-h potential ----- + 253.55199800 2 17.43863300 +1 ----- d-h potential ----- + 89.63567700 2 12.43421200 +1 ----- f-h potential ----- + -55.48203600 2 25.38701000 +1 ----- g-h potential ----- + -30.99112500 2 25.18850100 +ER-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 800.95287600 2 29.79859200 +1 ----- p-h potential ----- + 262.01986900 2 18.11423700 +1 ----- d-h potential ----- + 80.17055200 2 11.36958700 +1 ----- f-h potential ----- + -42.33628500 2 21.82123300 +1 ----- g-h potential ----- + -32.18527800 2 26.25073500 +TM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 845.51074300 2 31.14412200 +1 ----- p-h potential ----- + 258.58523900 2 18.09235300 +1 ----- d-h potential ----- + 80.72905900 2 11.46915900 +1 ----- f-h potential ----- + -48.70126600 2 23.60554400 +1 ----- g-h potential ----- + -33.39549600 2 27.32978100 +YB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 891.01377700 2 32.42448400 +1 ----- p-h potential ----- + 264.03695300 2 18.65623200 +1 ----- d-h potential ----- + 73.92391900 2 10.49022200 +1 ----- f-h potential ----- + -39.59217300 2 20.77418300 +1 ----- g-h potential ----- + -34.63863800 2 28.43102800 +LU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 989.99558400 2 35.16209700 +1 ----- p-h potential ----- + 278.86565200 2 19.46440200 +1 ----- d-h potential ----- + 71.00917800 2 10.00686500 +1 ----- f-h potential ----- + -47.40589000 2 23.51793200 +1 ----- g-h potential ----- + -35.55714600 2 29.41223800 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/basis/def2-tzvpp b/basis/def2-tzvpp index a9469b8..253c546 100644 --- a/basis/def2-tzvpp +++ b/basis/def2-tzvpp @@ -1,5 +1,33 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-TZVPP +! Description: def2-TZVPP +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + $DATA +HYDROGEN +S 3 +1 34.0613410 0.60251978E-02 +2 5.1235746 0.45021094E-01 +3 1.1646626 0.20189726 +S 1 +1 0.32723041 1.0000000 +S 1 +1 0.10307241 1.0000000 +P 1 +1 1.40700000 1.0000000 +P 1 +1 0.38800000 1.0000000 +D 1 +1 1.05700000 1.0000000 + HELIUM S 3 1 98.078321616 0.75803064967E-02 @@ -16,4 +44,5189 @@ P 1 D 1 1 1.96500000 1.0000000 +LITHIUM +S 6 +1 6269.2628010 0.20540968826E-03 +2 940.31612431 0.15916554089E-02 +3 214.22107528 0.82869829707E-02 +4 60.759840184 0.33856374249E-01 +5 19.915152032 0.11103225876 +6 7.3171509797 0.27449383329 +S 2 +1 2.9724674216 0.23792456411 +2 1.2639852314 0.30765411924 +S 1 +1 0.51427489953 1.0000000 +S 1 +1 0.77030885901E-01 1.0000000 +S 1 +1 0.28938896433E-01 1.0000000 +P 1 +1 3.3270000 1.0000000 +P 1 +1 0.4000000 1.0000000 +P 1 +1 0.0600000 1.0000000 +D 1 +1 0.1319000 1.0000000 + +BERYLLIUM +S 6 +1 4700.2365626 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1.0000000 +F 1 +1 0.4180600 1.0000000 +$END + +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 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5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +CE-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 580.08345700 2 20.13782900 +1 ----- p-h potential ----- + 310.30283300 2 15.99848200 +1 ----- d-h potential ----- + 167.81394400 2 14.97418700 +1 ----- f-h potential ----- + -49.39022900 2 23.40245500 +1 ----- g-h potential ----- + -21.33187900 2 16.57055300 +PR-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 577.57312200 2 20.76627800 +1 ----- p-h potential ----- + 295.78584600 2 16.07844800 +1 ----- d-h potential ----- + 150.86705500 2 14.70508900 +1 ----- f-h potential ----- + -48.73676600 2 23.37896900 +1 ----- g-h potential ----- + -22.32948800 2 17.44713800 +ND-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 574.37098000 2 21.35226700 +1 ----- p-h potential ----- + 280.94644000 2 16.11926500 +1 ----- d-h potential ----- + 138.67062700 2 14.49410300 +1 ----- f-h potential ----- + -47.52266800 2 23.18386000 +1 ----- g-h potential ----- + -23.34458700 2 18.34417400 +PM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 575.39574900 2 21.94286500 +1 ----- p-h potential ----- + 281.70451400 2 16.55516100 +1 ----- d-h potential ----- + 123.52473700 2 13.96030800 +1 ----- f-h potential ----- + -50.74151100 2 24.03354600 +1 ----- g-h potential ----- + -24.37251000 2 19.26024500 +SM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 572.98533200 2 22.34447100 +1 ----- p-h potential ----- + 272.35914500 2 16.69459000 +1 ----- d-h potential ----- + 115.29390000 2 13.72770500 +1 ----- f-h potential ----- + -51.10839200 2 24.05909200 +1 ----- g-h potential ----- + -25.42188500 2 20.19724900 +EU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 607.65933100 2 23.47138400 +1 ----- p-h potential ----- + 264.38547600 2 16.77247900 +1 ----- d-h potential ----- + 115.38137500 2 13.98134300 +1 ----- f-h potential ----- + -49.40079400 2 23.96288800 +1 ----- g-h potential ----- + -26.74827300 2 21.23245800 +GD-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 637.20086900 2 24.60215100 +1 ----- p-h potential ----- + 261.68960100 2 16.88925000 +1 ----- d-h potential ----- + 106.85653300 2 13.64335800 +1 ----- f-h potential ----- + -50.68359000 2 24.12691700 +1 ----- g-h potential ----- + -27.57963000 2 22.13188700 +TB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 668.59715500 2 24.95295600 +1 ----- p-h potential ----- + 266.98047500 2 17.61089900 +1 ----- d-h potential ----- + 97.50659600 2 12.97600900 +1 ----- f-h potential ----- + -52.17575700 2 24.24886900 +1 ----- g-h potential ----- + -28.69426800 2 23.13067200 +DY-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 705.67122100 2 26.42958600 +1 ----- p-h potential ----- + 254.86698900 2 17.31703400 +1 ----- d-h potential ----- + 95.04518700 2 12.91359900 +1 ----- f-h potential ----- + -54.57409300 2 24.90787800 +1 ----- g-h potential ----- + -29.82827700 2 24.14875300 +HO-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 755.70313600 2 28.39725700 +1 ----- p-h potential ----- + 253.55199800 2 17.43863300 +1 ----- d-h potential ----- + 89.63567700 2 12.43421200 +1 ----- f-h potential ----- + -55.48203600 2 25.38701000 +1 ----- g-h potential ----- + -30.99112500 2 25.18850100 +ER-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 800.95287600 2 29.79859200 +1 ----- p-h potential ----- + 262.01986900 2 18.11423700 +1 ----- d-h potential ----- + 80.17055200 2 11.36958700 +1 ----- f-h potential ----- + -42.33628500 2 21.82123300 +1 ----- g-h potential ----- + -32.18527800 2 26.25073500 +TM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 845.51074300 2 31.14412200 +1 ----- p-h potential ----- + 258.58523900 2 18.09235300 +1 ----- d-h potential ----- + 80.72905900 2 11.46915900 +1 ----- f-h potential ----- + -48.70126600 2 23.60554400 +1 ----- g-h potential ----- + -33.39549600 2 27.32978100 +YB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 891.01377700 2 32.42448400 +1 ----- p-h potential ----- + 264.03695300 2 18.65623200 +1 ----- d-h potential ----- + 73.92391900 2 10.49022200 +1 ----- f-h potential ----- + -39.59217300 2 20.77418300 +1 ----- g-h potential ----- + -34.63863800 2 28.43102800 +LU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 989.99558400 2 35.16209700 +1 ----- p-h potential ----- + 278.86565200 2 19.46440200 +1 ----- d-h potential ----- + 71.00917800 2 10.00686500 +1 ----- f-h potential ----- + -47.40589000 2 23.51793200 +1 ----- g-h potential ----- + -35.55714600 2 29.41223800 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 $END