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Candidate_v1.6.1

Last change on this file was 860145, checked in by Frederik Heber <heber@…>, 8 years ago
Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
Property mode set to `100644`
File size: 7.0 KB

Rev	Line
[0b990d]	1
	2	test_basis: STO-3G
	3	test_method: scf
	4	gradient: yes
	5	test_molecule: he_d2h_ h2o_c2v_ h2orot_c2v_
	6	h2ostack_c2v_ h2ostack_c1_ az_c2_
	7	c2h4_d2h_ c2h4_d2_ c2h4_c2v_
	8	c2h2_d2h_ ch4_c2v_ hno_cs_
	9	nh3_cs_ c2h6_c2h_ c2h4f2_c2h_
	10	c2h2cl2f2_ci_ ch2nh_cs_ hcn_c2v_
	11	c2h2_c2h_
	12	test_molecule_symmetry: auto auto auto
	13	auto auto auto
	14	auto auto auto
	15	auto auto auto
	16	auto auto auto
	17	auto auto auto
	18	auto
	19	test_molecule_multiplicity: 1 1 1
	20	1 1 1
	21	1 1 3
	22	1 1 1
	23	1 1 1
	24	1 1 1
	25	1
	26
	27	restart: no
	28	checkpoint: no
	29
	30	label: symmetry test series 3
	31
	32	he_d2h_:
	33	He 0.78397590 0.00000000 -0.18468647
	34
	35	h2o_c2v_:
	36	O 0.00000000 0.00000000 0.36937294
	37	H 0.78397590 0.00000000 -0.18468647
	38	H -0.78397590 0.00000000 -0.18468647
	39
	40	h2orot_c2v_:
	41	O 0.0 0.0 0.36937294
	42	H 0.5 -0.5 -0.18468647
	43	H -0.5 0.5 -0.18468647
	44
	45	h2ostack_c2v_:
	46	O 0.00000000 0.70000000 0.36937294
	47	H 0.78397590 0.70000000 -0.18468647
	48	H -0.78397590 0.70000000 -0.18468647
	49	O 0.00000000 -0.70000000 0.36937294
	50	H 0.78397590 -0.70000000 -0.18468647
	51	H -0.78397590 -0.70000000 -0.18468647
	52
	53	h2ostack_c1_:
	54	O 0.00000000 0.7 0.36937294
	55	H 0.78397590 0.7 -0.18468647
	56	H -0.78397590 0.7 -0.18468647
	57	O 0.00000000 -0.7 0.36937294
	58	H 0.78397590 -0.7 -0.18468647
	59	H -0.78397590 -0.70010 -0.18468647
	60
	61	az_c2_:
	62	N 0.0000000000 0.0000000000 -0.7814182104
	63	H 0.0000000000 0.0000000000 -1.7823843977
	64	C -0.1305239413 -1.0256877124 0.0677647705
	65	C 0.1305239413 1.0256877124 0.0677647705
	66	H 0.9573953321 1.7135654218 -0.0065552280
	67	H -0.9573953321 -1.7135654218 -0.0065552280
	68	H 0.6519242803 -1.2285756006 0.7650438540
	69	H -0.6519242803 1.2285756006 0.7650438540
	70
	71	c2h4_d2h_:
	72	C -0.0000000000 0.0000000000 0.6754260312
	73	C -0.0000000000 -0.0000000000 -0.6754260312
	74	H 0.0000000000 0.9349720000 1.2491900312
	75	H -0.0000000000 0.9349720000 -1.2491900312
	76	H 0.0000000000 -0.9349720000 1.2491900312
	77	H 0.0000000000 -0.9349720000 -1.2491900312
	78
	79	c2h4_d2_:
	80	C -0.0000000000 0.0000000000 0.6754260312
	81	C -0.0000000000 -0.0000000000 -0.6754260312
	82	H 0.1000000000 0.9349720000 1.2491900312
	83	H -0.1000000000 -0.9349720000 1.2491900312
	84	H 0.1000000000 -0.9349720000 -1.2491900312
	85	H -0.1000000000 0.9349720000 -1.2491900312
	86
	87	c2h4_c2v_:
	88	C -0.0000000000 0.0000000000 0.6754260312
	89	C -0.0000000000 -0.0000000000 -0.6754260312
	90	H 0.0000000000 0.9349720000 1.2491900312
	91	H 0.0000000000 -0.9349720000 1.2491900312
	92	H 0.9349720000 -0.0000000000 -1.2491900312
	93	H -0.9349720000 0.0000000000 -1.2491900312
	94
	95	c2h2_d2h_:
	96	C 0.0000000000 0.0000000000 0.5838473500
	97	C 0.0000000000 0.0000000000 -0.5838473500
	98	H 0.0000000000 0.0000000000 1.6481778250
	99	H 0.0000000000 0.0000000000 -1.6481778250
	100
	101	c2h2_c2h_:
	102	C 0.1000000000 0.0000000000 0.5838473500
	103	C -0.1000000000 0.0000000000 -0.5838473500
	104	H -0.1000000000 0.0000000000 1.6481778250
	105	H 0.1000000000 0.0000000000 -1.6481778250
	106
	107	ch4_c2v_:
	108	C 0.0000000000 0.0000000000 0.0000000000
	109	H -0.0000000000 0.8978879892 0.6346005682
	110	H 0.8978879892 0.0000000000 -0.6346005682
	111	H -0.0000000000 -0.8978879892 0.6346005682
	112	H -0.8978879892 -0.0000000000 -0.6346005682
	113
	114	hno_cs_:
	115	H 0.0006818551 0.0049963947 0.0000000000
	116	N 1.0649376841 -0.0108821445 0.0000000000
	117	O 1.4469604608 1.1545857497 0.0000000000
	118
	119	nh3_cs_:
	120	N 0.0000000 0.1009222754 0.0000000000
	121	H 0.9306492374 -0.3249332948 0.0000000000
	122	H -0.4653246187 -0.3249331830 -0.8059658816
	123	H -0.4653246187 -0.3249331830 0.8059658816
	124
	125	c2h6_c2h_:
	126	C -0.7649739588 -0.0000000251 -0.0000000000
	127	C 0.7649739588 0.0000000251 0.0000000000
	128	H -1.1648059741 1.0275867189 -0.0000000000
	129	H -1.1648059586 -0.5137883349 -0.8899130700
	130	H -1.1648059586 -0.5137883349 0.8899130700
	131	H 1.1648059741 -1.0275867189 0.0000000000
	132	H 1.1648059586 0.5137883349 0.8899130700
	133	H 1.1648059586 0.5137883349 -0.8899130700
	134
	135	c2h4f2_c2h_:
	136	C -0.7649739588 -0.0000000000 -0.0000000000
	137	C 0.7649739588 0.0000000000 0.0000000000
	138	H -1.1648059741 1.0275867189 -0.0000000000
	139	H -1.1648059586 -0.5137883349 -0.8899130700
	140	F -1.1648059586 -0.5137883349 0.8899130700
	141	H 1.1648059741 -1.0275867189 0.0000000000
	142	H 1.1648059586 0.5137883349 0.8899130700
	143	F 1.1648059586 0.5137883349 -0.8899130700
	144
	145	c2h2cl2f2_ci_:
	146	C -0.7649739588 -0.0000000251 -0.0000000000
	147	C 0.7649739588 0.0000000251 0.0000000000
	148	H -1.1648059741 1.0275867189 -0.0000000000
	149	Cl -1.1648059586 -0.5137883349 -0.8899130700
	150	F -1.1648059586 -0.5137883349 0.8899130700
	151	H 1.1648059741 -1.0275867189 0.0000000000
	152	Cl 1.1648059586 0.5137883349 0.8899130700
	153	F 1.1648059586 0.5137883349 -0.8899130700
	154
	155	ch2nh_cs_:
	156	C 0.0052528981 -0.0034481158 0.0000000000
	157	N 1.2911616648 -0.0104742704 0.0000000000
	158	H -0.6303987559 0.9005568554 0.0000000000
	159	H 1.6202353303 0.9675208104 0.0000000000
	160	H -0.5232511373 -0.9688452795 0.0000000000
	161
	162	hcn_c2v_:
	163	H 0.0000000000 0.0000000000 -0.0206369322
	164	C 0.0000000000 0.0000000000 1.0582603897
	165	N 0.0000000000 0.0000000000 2.2403465425

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