📄 symm3.qci
字号:
test_basis: STO-3Gtest_method: scfgradient: yestest_molecule: he_d2h_ h2o_c2v_ h2orot_c2v_ h2ostack_c2v_ h2ostack_c1_ az_c2_ c2h4_d2h_ c2h4_d2_ c2h4_c2v_ c2h2_d2h_ ch4_c2v_ hno_cs_ nh3_cs_ c2h6_c2h_ c2h4f2_c2h_ c2h2cl2f2_ci_ ch2nh_cs_ hcn_c2v_ c2h2_c2h_test_molecule_symmetry: auto auto auto auto auto auto auto auto auto auto auto auto auto auto auto auto auto auto autotest_molecule_multiplicity: 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1restart: nocheckpoint: nolabel: symmetry test series 3he_d2h_: He 0.78397590 0.00000000 -0.18468647h2o_c2v_: O 0.00000000 0.00000000 0.36937294 H 0.78397590 0.00000000 -0.18468647 H -0.78397590 0.00000000 -0.18468647 h2orot_c2v_: O 0.0 0.0 0.36937294 H 0.5 -0.5 -0.18468647 H -0.5 0.5 -0.18468647h2ostack_c2v_: O 0.00000000 0.70000000 0.36937294 H 0.78397590 0.70000000 -0.18468647 H -0.78397590 0.70000000 -0.18468647 O 0.00000000 -0.70000000 0.36937294 H 0.78397590 -0.70000000 -0.18468647 H -0.78397590 -0.70000000 -0.18468647h2ostack_c1_: O 0.00000000 0.7 0.36937294 H 0.78397590 0.7 -0.18468647 H -0.78397590 0.7 -0.18468647 O 0.00000000 -0.7 0.36937294 H 0.78397590 -0.7 -0.18468647 H -0.78397590 -0.70010 -0.18468647az_c2_: N 0.0000000000 0.0000000000 -0.7814182104 H 0.0000000000 0.0000000000 -1.7823843977 C -0.1305239413 -1.0256877124 0.0677647705 C 0.1305239413 1.0256877124 0.0677647705 H 0.9573953321 1.7135654218 -0.0065552280 H -0.9573953321 -1.7135654218 -0.0065552280 H 0.6519242803 -1.2285756006 0.7650438540 H -0.6519242803 1.2285756006 0.7650438540c2h4_d2h_: C -0.0000000000 0.0000000000 0.6754260312 C -0.0000000000 -0.0000000000 -0.6754260312 H 0.0000000000 0.9349720000 1.2491900312 H -0.0000000000 0.9349720000 -1.2491900312 H 0.0000000000 -0.9349720000 1.2491900312 H 0.0000000000 -0.9349720000 -1.2491900312c2h4_d2_: C -0.0000000000 0.0000000000 0.6754260312 C -0.0000000000 -0.0000000000 -0.6754260312 H 0.1000000000 0.9349720000 1.2491900312 H -0.1000000000 -0.9349720000 1.2491900312 H 0.1000000000 -0.9349720000 -1.2491900312 H -0.1000000000 0.9349720000 -1.2491900312c2h4_c2v_: C -0.0000000000 0.0000000000 0.6754260312 C -0.0000000000 -0.0000000000 -0.6754260312 H 0.0000000000 0.9349720000 1.2491900312 H 0.0000000000 -0.9349720000 1.2491900312 H 0.9349720000 -0.0000000000 -1.2491900312 H -0.9349720000 0.0000000000 -1.2491900312c2h2_d2h_: C 0.0000000000 0.0000000000 0.5838473500 C 0.0000000000 0.0000000000 -0.5838473500 H 0.0000000000 0.0000000000 1.6481778250 H 0.0000000000 0.0000000000 -1.6481778250c2h2_c2h_: C 0.1000000000 0.0000000000 0.5838473500 C -0.1000000000 0.0000000000 -0.5838473500 H -0.1000000000 0.0000000000 1.6481778250 H 0.1000000000 0.0000000000 -1.6481778250ch4_c2v_: C 0.0000000000 0.0000000000 0.0000000000 H -0.0000000000 0.8978879892 0.6346005682 H 0.8978879892 0.0000000000 -0.6346005682 H -0.0000000000 -0.8978879892 0.6346005682 H -0.8978879892 -0.0000000000 -0.6346005682hno_cs_: H 0.0006818551 0.0049963947 0.0000000000 N 1.0649376841 -0.0108821445 0.0000000000 O 1.4469604608 1.1545857497 0.0000000000nh3_cs_: N 0.0000000 0.1009222754 0.0000000000 H 0.9306492374 -0.3249332948 0.0000000000 H -0.4653246187 -0.3249331830 -0.8059658816 H -0.4653246187 -0.3249331830 0.8059658816c2h6_c2h_: C -0.7649739588 -0.0000000251 -0.0000000000 C 0.7649739588 0.0000000251 0.0000000000 H -1.1648059741 1.0275867189 -0.0000000000 H -1.1648059586 -0.5137883349 -0.8899130700 H -1.1648059586 -0.5137883349 0.8899130700 H 1.1648059741 -1.0275867189 0.0000000000 H 1.1648059586 0.5137883349 0.8899130700 H 1.1648059586 0.5137883349 -0.8899130700c2h4f2_c2h_: C -0.7649739588 -0.0000000000 -0.0000000000 C 0.7649739588 0.0000000000 0.0000000000 H -1.1648059741 1.0275867189 -0.0000000000 H -1.1648059586 -0.5137883349 -0.8899130700 F -1.1648059586 -0.5137883349 0.8899130700 H 1.1648059741 -1.0275867189 0.0000000000 H 1.1648059586 0.5137883349 0.8899130700 F 1.1648059586 0.5137883349 -0.8899130700c2h2cl2f2_ci_: C -0.7649739588 -0.0000000251 -0.0000000000 C 0.7649739588 0.0000000251 0.0000000000 H -1.1648059741 1.0275867189 -0.0000000000 Cl -1.1648059586 -0.5137883349 -0.8899130700 F -1.1648059586 -0.5137883349 0.8899130700 H 1.1648059741 -1.0275867189 0.0000000000 Cl 1.1648059586 0.5137883349 0.8899130700 F 1.1648059586 0.5137883349 -0.8899130700ch2nh_cs_: C 0.0052528981 -0.0034481158 0.0000000000 N 1.2911616648 -0.0104742704 0.0000000000 H -0.6303987559 0.9005568554 0.0000000000 H 1.6202353303 0.9675208104 0.0000000000 H -0.5232511373 -0.9688452795 0.0000000000hcn_c2v_: H 0.0000000000 0.0000000000 -0.0206369322 C 0.0000000000 0.0000000000 1.0582603897 N 0.0000000000 0.0000000000 2.2403465425⌨️ 快捷键说明
复制代码
Ctrl + C
搜索代码
Ctrl + F
全屏模式
F11
切换主题
Ctrl + Shift + D
显示快捷键
?
增大字号
Ctrl + =
减小字号
Ctrl + -