From ec804c24919438804dbbef6e324eee1d697ef546 Mon Sep 17 00:00:00 2001 From: eginer Date: Tue, 9 Apr 2019 16:33:52 +0200 Subject: [PATCH] updated large core --- G09/Large_core/data_CC_vdz_g09 | 2 +- G09/Large_core/data_CC_vqz_g09 | 68 ++++++++++++++++++++++++++++++++++ G09/Large_core/data_HF_vqz_g09 | 68 ++++++++++++++++++++++++++++++++++ 3 files changed, 137 insertions(+), 1 deletion(-) create mode 100644 G09/Large_core/data_CC_vqz_g09 create mode 100644 G09/Large_core/data_HF_vqz_g09 diff --git a/G09/Large_core/data_CC_vdz_g09 b/G09/Large_core/data_CC_vdz_g09 index 9e69fe6..78083a8 100644 --- a/G09/Large_core/data_CC_vdz_g09 +++ b/G09/Large_core/data_CC_vdz_g09 @@ -32,7 +32,7 @@ HCO -0.11357595116D+03 HCl -0.46025461199D+03 HF -0.10022815608D+03 HOCl -0.53522898901D+03 -Li -7.43241987968 +Li -7.43241987968 Li2 -0.14900633378D+02 LiF -0.10715492553D+03 LiH -0.80144188869D+01 diff --git a/G09/Large_core/data_CC_vqz_g09 b/G09/Large_core/data_CC_vqz_g09 new file mode 100644 index 0000000..dc7dad5 --- /dev/null +++ b/G09/Large_core/data_CC_vqz_g09 @@ -0,0 +1,68 @@ +Be -0.14618950681D+02 +BeH -0.15198140633D+02 +C -0.37786447705D+02 +C2H2 -0.77209206009D+02 +C2H4 -0.78461619409D+02 +C2H6 -0.79698640985D+02 +CH -0.38418706669D+02 +CH2_1A1 -0.39071754359D+02 +CH2_3B1 -0.39087257474D+02 +CH3 -0.39772407249D+02 +CH3Cl -0.49960292293D+03 +CH4 -0.40450848876D+02 +CN -0.92591638542D+02 +CO -0.11318790475D+03 +CO2 -0.18838456325D+03 +CS -0.43571976695D+03 +Cl -0.45969324757D+03 +Cl2 -0.91947564418D+03 +ClF -0.55943785629D+03 +ClO -0.53478272671D+03 +F -0.99650199433D+02 +F2 -0.19935854395D+03 +H -0.499945568583 +H2CO -0.11436884198D+03 +H2O -0.76359763143D+02 +H2O2 -0.15140815198D+03 +H2S -0.39895549506D+03 +H3COH -0.11558880806D+03 +H3CSH -0.43820097840D+03 +HCN -0.93301254992D+02 +HCO -0.11371787862D+03 +HCl -0.46036210782D+03 +HF -0.10037316856D+03 +HOCl -0.53544450122D+03 +Li -7.43269512830 +Li2 -0.14903677872D+02 +LiF -0.10730011261D+03 +LiH -0.80239171451D+01 +Mg -0.19964815283D+03 +N -0.54524683358D+02 +N2 -0.10940438477D+03 +N2H4 -0.11173585974D+03 +NH -0.55154450368D+02 +NH2 -0.55810717987D+02 +NH3 -0.56492989182D+02 +NO -0.12975451840D+03 +Na -161.858676410 +Na2 -0.32374336585D+03 +NaCl -0.62170648257D+03 +O -0.74993456741D+02 +O2 -0.15017356212D+03 +OH -0.75661553971D+02 +P -0.34082784835D+03 +P2 -0.68183204008D+03 +PH2 -0.34206968958D+03 +PH3 -0.34270793893D+03 +S -0.39766701064D+03 +S2 -0.79549120287D+03 +SO -0.47285245443D+03 +SO2 -0.54804663959D+03 +Si -0.28893754890D+03 +Si2 -0.57799220369D+03 +Si2H6 -0.58172021928D+03 +SiH2_1A1 -0.29017997596D+03 +SiH2_3B1 -0.29014781856D+03 +SiH3 -0.29079780777D+03 +SiH4 -0.29145070837D+03 +SiO -0.36422905944D+03 diff --git a/G09/Large_core/data_HF_vqz_g09 b/G09/Large_core/data_HF_vqz_g09 new file mode 100644 index 0000000..fc6c614 --- /dev/null +++ b/G09/Large_core/data_HF_vqz_g09 @@ -0,0 +1,68 @@ +Be -14.5729680887 +BeH -15.1530586561 +C -37.6882982133 +C2H2 -76.8547694185 +C2H4 -78.0690739126 +C2H6 -79.2647765432 +CH -38.2789458981 +CH2_1A1 -38.8944827373 +CH2_3B1 -38.9344873301 +CH3 -39.5755866163 +CH3Cl -499.154327809 +CH4 -40.2160189855 +CN -92.2241923890 +CO -112.788485682 +CO2 -187.720994643 +CS -435.359169203 +Cl -459.483237180 +Cl2 -919.006810421 +ClF -558.914212603 +ClO -534.307297509 +F -99.4089518009 +F2 -198.771140754 +H -0.499945568583 +H2CO -113.920797665 +H2O -76.0643858470 +H2O2 -150.848390371 +H2S -398.717732363 +H3COH -115.098398154 +H3CSH -437.763602519 +HCN -92.9145652836 +HCO -113.295540679 +HCl -460.111065983 +HF -100.067559272 +HOCl -534.929667132 +Li -7.43269512830 +Li2 -14.8717288551 +LiF -106.990662525 +LiH -7.98718094862 +Mg -199.614232889 +N -54.4001758826 +N2 -108.990857991 +N2H4 -111.232836051 +NH -54.9770069894 +NH2 -55.5851659656 +NH3 -56.2225361861 +NO -129.298404896 +Na -161.858676410 +Na2 -323.715944437 +NaCl -621.458495757 +O -74.8108432950 +O2 -149.664216374 +OH -75.4206033808 +P -340.718334671 +P2 -681.496943950 +PH2 -341.885504842 +PH3 -342.492094937 +S -397.506630709 +S2 -795.089081822 +SO -472.397041436 +SO2 -547.310486557 +Si -288.854107063 +Si2 -577.778589221 +Si2H6 -581.380512618 +SiH2_1A1 -290.033709154 +SiH2_3B1 -290.025484583 +SiH3 -290.643381704 +SiH4 -291.265998816 +SiO -363.850307683