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Add geometries for QUEST#4
This commit is contained in:
parent
25abbb58d9
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4
static/data/structures/10/1021/acs/jctc/0c00227/BeF.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/BeF.xyz
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2
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^2\Sigma^+,CC3,aug-cc-pVTZ
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Be 0.00000000 0.00000000 -0.94160200
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F 0.00000000 0.00000000 0.41849000
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static/data/structures/10/1021/acs/jctc/0c00227/allyl.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/allyl.xyz
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8
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^2A_2,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 0.43948555
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C 0.00000000 1.22230000 -0.20491245
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C 0.00000000 -1.22230000 -0.20491245
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H 0.00000000 0.00000000 1.52163355
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H 0.00000000 2.14865500 0.34693155
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H 0.00000000 -2.14865500 0.34693155
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H 0.00000000 1.27563400 -1.28433045
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H 0.00000000 -1.27563400 -1.28433045
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static/data/structures/10/1021/acs/jctc/0c00227/beh.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/beh.xyz
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2
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^2\Sigma^+,CC3,aug-cc-pVTZ
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Be 0.00000000 0.00000000 0.13284452
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H 0.00000000 0.00000000 -1.18792348
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static/data/structures/10/1021/acs/jctc/0c00227/bh2.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/bh2.xyz
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3
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^2A_1,CC3,aug-cc-pVTZ
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B 0.00000000 0.00000000 0.07929680
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H 0.00000000 1.06427600 -0.43311221
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H 0.00000000 -1.06427600 -0.43311221
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@ -0,0 +1,6 @@
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4
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^1A_1,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 -0.16220675
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O 0.00000000 0.00000000 -1.33601124
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F 0.00000000 1.05970360 0.61386164
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F 0.00000000 -1.05970360 0.61386164
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static/data/structures/10/1021/acs/jctc/0c00227/ccl2.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/ccl2.xyz
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3
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^1A_1,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 -0.85155553
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Cl 0.00000000 1.40422788 0.14606856
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Cl 0.00000000 -1.40422788 0.14606856
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static/data/structures/10/1021/acs/jctc/0c00227/cclf.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/cclf.xyz
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3
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^1A^\prime,CC3,aug-cc-pVTZ
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C 0.15756826 0.00000000 0.78301862
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F 1.14821011 0.00000000 -0.05593339
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Cl -1.30577836 0.00000000 -0.17368824
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static/data/structures/10/1021/acs/jctc/0c00227/cf2.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/cf2.xyz
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3
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^1A_1,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 -0.60416558
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F 0.00000000 1.03089339 0.19110948
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F 0.00000000 -1.03089339 0.19110948
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static/data/structures/10/1021/acs/jctc/0c00227/ch.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/ch.xyz
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^2\Pi,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 -0.08596945
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H 0.00000000 0.00000000 1.02362355
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static/data/structures/10/1021/acs/jctc/0c00227/ch3.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/ch3.xyz
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^2A_2^{\prime\prime},CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 0.00000000
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H 0.00000000 0.00000000 1.07623800
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H 0.00000000 0.93205000 -0.53811900
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H 0.00000000 -0.93205000 -0.53811900
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static/data/structures/10/1021/acs/jctc/0c00227/cn.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/cn.xyz
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^2\Sigma^+,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 -0.62947686
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N 0.00000000 0.00000000 0.53943315
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static/data/structures/10/1021/acs/jctc/0c00227/cno.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/cno.xyz
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^2\Sigma^+,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 -1.32654521
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N 0.00000000 0.00000000 -0.11854721
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O 0.00000000 0.00000000 1.09900979
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static/data/structures/10/1021/acs/jctc/0c00227/co+.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/co+.xyz
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^2\Sigma^+,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 -0.63672810
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O 0.00000000 0.00000000 0.47769790
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static/data/structures/10/1021/acs/jctc/0c00227/con.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/con.xyz
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,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 -1.29152344
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O 0.00000000 0.00000000 -0.10824635
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N 0.00000000 0.00000000 1.23042072
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@ -0,0 +1,7 @@
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^1A_1,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 -0.08087430
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F 0.00000000 1.09051409 -0.83454859
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F 0.00000000 -1.09051409 -0.83454859
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N 0.63703539 0.00000000 1.16718935
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N -0.63703539 0.00000000 1.16718935
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static/data/structures/10/1021/acs/jctc/0c00227/f2bo.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/f2bo.xyz
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^2B_2,CC3,aug-cc-pVTZ
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O 0.00000000 0.00000000 1.40369556
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B 0.00000000 0.00000000 0.04064956
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F 0.00000000 1.14531900 -0.60266944
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F 0.00000000 -1.14531900 -0.60266944
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static/data/structures/10/1021/acs/jctc/0c00227/f2bs.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/f2bs.xyz
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^2B_2,CC3,aug-cc-pVTZ
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S 0.00000000 0.00000000 1.40211314
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B 0.00000000 0.00000000 -0.39374086
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F 0.00000000 1.13333500 -1.06571186
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F 0.00000000 -1.13333500 -1.06571186
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A^\prime,CC3,aug-cc-pVTZ
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C 0.00283691 0.00000000 0.39858135
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O 1.15027151 0.00000000 0.11794170
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H -0.44369578 0.00000000 1.38983618
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F -0.97395764 0.00000000 -0.52586324
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static/data/structures/10/1021/acs/jctc/0c00227/h2bo.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/h2bo.xyz
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^2B_2,CC3,aug-cc-pVTZ
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O 0.00000000 0.00000000 0.62104383
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B 0.00000000 0.00000000 -0.67276117
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H 0.00000000 1.04973300 -1.25364516
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H 0.00000000 -1.04973300 -1.25364516
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static/data/structures/10/1021/acs/jctc/0c00227/h2po.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/h2po.xyz
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^2A^\prime,CC3,aug-cc-pVTZ
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P 0.00000000 0.46444181 -0.05297517
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O 0.00000000 -1.03672337 0.03017006
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H 1.10122600 1.08986752 0.57463978
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H -1.10122600 1.08986752 0.57463978
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static/data/structures/10/1021/acs/jctc/0c00227/h2ps.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/h2ps.xyz
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^2A^\prime,CC3,aug-cc-pVTZ
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P 0.00000000 0.96307350 -0.05698841
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S 0.00000000 -1.02505786 0.01104311
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H 1.07826500 1.46018038 0.70055526
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H -1.07826500 1.46018038 0.70055526
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static/data/structures/10/1021/acs/jctc/0c00227/hccl.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/hccl.xyz
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^1A^\prime,CC3,aug-cc-pVTZ
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H -0.99521495 0.00000000 -0.07579894
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Cl 1.20948440 0.00000000 -0.22892822
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C -0.21426945 0.00000000 0.69937099
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static/data/structures/10/1021/acs/jctc/0c00227/hcf.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/hcf.xyz
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^1A^\prime,CC3,aug-cc-pVTZ
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C -0.07176217 0.00000000 0.63710012
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F 0.98159185 0.00000000 -0.14610981
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H -0.90982968 0.00000000 -0.09634648
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static/data/structures/10/1021/acs/jctc/0c00227/hco.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/hco.xyz
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^2A^\prime,CC3,aug-cc-pVTZ
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H 0.00000000 -1.34960560 0.73977971
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C 0.00000000 -0.62073003 -0.10078798
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O 0.00000000 0.55073296 0.02900217
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static/data/structures/10/1021/acs/jctc/0c00227/hcp.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/hcp.xyz
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^1\Sigma^+,CC3,aug-cc-pVTZ
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H 0.00000000 0.00000000 -2.13306279
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C 0.00000000 0.00000000 -1.06730620
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P 0.00000000 0.00000000 0.48367655
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static/data/structures/10/1021/acs/jctc/0c00227/hoc.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/hoc.xyz
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^2A^\prime,CC3,aug-cc-pVTZ
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H 0.00000000 0.96311826 0.79827222
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O 0.00000000 0.51048596 -0.06819948
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C 0.00000000 -0.76131950 0.02386051
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static/data/structures/10/1021/acs/jctc/0c00227/hpo.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/hpo.xyz
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3
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^1A^\prime,CC3,aug-cc-pVTZ
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H 0.16758321 0.00000000 0.07446965
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P -0.42637671 0.00000000 1.40304419
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O 0.75879350 0.00000000 2.32248616
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static/data/structures/10/1021/acs/jctc/0c00227/hps.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/hps.xyz
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^1A^\prime,CC3,aug-cc-pVTZ
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H -1.35616985 0.00000000 1.25042461
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P 0.04823017 0.00000000 0.96611112
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S 0.04205367 0.00000000 -0.98309574
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static/data/structures/10/1021/acs/jctc/0c00227/hsif.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/hsif.xyz
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^1A^\prime,CC3,aug-cc-pVTZ
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Si -0.03406915 0.00000000 0.88506555
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F 1.19059667 0.00000000 -0.17953987
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H -1.15652752 0.00000000 -0.15212868
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static/data/structures/10/1021/acs/jctc/0c00227/nco.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/nco.xyz
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^2\Pi,CC3,aug-cc-pVTZ
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N 0.00000000 0.00000000 -1.26655156
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C 0.00000000 0.00000000 -0.03830257
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O 0.00000000 0.00000000 1.13756443
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static/data/structures/10/1021/acs/jctc/0c00227/nh2.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/nh2.xyz
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^2B_1,CC3,aug-cc-pVTZ
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N 0.00000000 0.00000000 0.04231680
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H 0.00000000 0.42445251 -0.29398220
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H 0.00000000 -0.42445251 -0.29398220
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^2B_1,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 -1.36748442
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N 0.00000000 0.00000000 0.04599858
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O 0.00000000 -1.09389200 0.60907358
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O 0.00000000 1.09389200 0.60907358
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H 0.00000000 0.96128400 -1.84479843
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H 0.00000000 -0.96128400 -1.84479843
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static/data/structures/10/1021/acs/jctc/0c00227/no.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/no.xyz
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N 0.00000000 0.00000000 -0.61265537
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O 0.00000000 0.00000000 0.53636163
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static/data/structures/10/1021/acs/jctc/0c00227/oh.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/oh.xyz
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^2\Pi,CC3,aug-cc-pVTZ
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O 0.00000000 0.00000000 -0.05749385
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H 0.00000000 0.00000000 0.91246915
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static/data/structures/10/1021/acs/jctc/0c00227/ph2.xyz
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static/data/structures/10/1021/acs/jctc/0c00227/ph2.xyz
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^2B_1,CC3,aug-cc-pVTZ
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P 0.00000000 0.00000000 0.06047247
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H 0.00000000 1.01549100 -0.92925852
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H 0.00000000 -1.01549100 -0.92925852
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^1A_1,CC3,aug-cc-pVTZ
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Si 0.00000000 0.00000000 -0.94473119
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Cl 0.00000000 1.61089231 0.37899364
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Cl 0.00000000 -1.61089231 0.37899364
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^1A_1,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 -1.10883755
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Si 0.00000000 0.00000000 0.60851638
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H 0.00000000 0.90452009 -1.70868401
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H 0.00000000 -0.90452009 -1.70868401
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^2A^{\prime\prime},CC3,aug-cc-pVTZ
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C 0.00000000 0.61791845 -0.02277127
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C 0.00000000 -0.68764125 0.08366330
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H 0.00000000 1.26171515 0.84563482
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H 0.00000000 1.10470574 -0.99484421
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H 0.00000000 -1.53624338 -0.57582160
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