norcorrole scsd model output - Dr. C. J. Kingsbury

SCSD model generated from precomputed using D_2h symmetry, available as norcorrole
x	y	z	at
2.5656	-0.7374	-0.0	C
-1.2572	-2.5724	0.0	C
-0.0	-3.2567	0.0	C
1.2572	-2.5724	-0.0	C
3.4342	-1.8641	-0.0	C
2.6364	-2.9932	-0.0	C
-2.6364	-2.9932	0.0	C
-2.5656	-0.7374	0.0	C
-3.4342	-1.8641	0.0	C
-2.5656	0.7374	0.0	C
1.2572	2.5724	-0.0	C
0.0	3.2567	0.0	C
-1.2572	2.5724	0.0	C
-3.4342	1.8641	0.0	C
-2.6364	2.9932	0.0	C
2.6364	2.9932	-0.0	C
2.5656	0.7374	-0.0	C
3.4342	1.8641	-0.0	C
1.3016	-1.2098	-0.0	N
-1.3016	-1.2098	0.0	N
-1.3016	1.2098	0.0	N
1.3016	1.2098	-0.0	N
#norcorrole 20260119
model_objs_dict['norcorrole'] = scsd_model('norcorrole', array([['2.5656', '-0.7374', '-0.0', 'C'], ['-1.2572', '-2.5724', '0.0', 'C'], ['-0.0', '-3.2567', '0.0', 'C'], ['1.2572', '-2.5724', '-0.0', 'C'], ['3.4342', '-1.8641', '-0.0', 'C'], ['2.6364', '-2.9932', '-0.0', 'C'], ['-2.6364', '-2.9932', '0.0', 'C'], ['-2.5656', '-0.7374', '0.0', 'C'], ['-3.4342', '-1.8641', '0.0', 'C'], ['-2.5656', '0.7374', '0.0', 'C'], ['1.2572', '2.5724', '-0.0', 'C'], ['0.0', '3.2567', '0.0', 'C'], ['-1.2572', '2.5724', '0.0', 'C'], ['-3.4342', '1.8641', '0.0', 'C'], ['-2.6364', '2.9932', '0.0', 'C'], ['2.6364', '2.9932', '-0.0', 'C'], ['2.5656', '0.7374', '-0.0', 'C'], ['3.4342', '1.8641', '-0.0', 'C'], ['1.3016', '-1.2098', '-0.0', 'N'], ['-1.3016', '-1.2098', '0.0', 'N'], ['-1.3016', '1.2098', '0.0', 'N'], ['1.3016', '1.2098', '-0.0', 'N']]), 'D2h' , pca = {"Ag":array([[0.05867, 0.01725, 0.0, 0.00388, -0.0654, -0.0, 0.0, 0.0714, 0.0, -0.00388, -0.0654, -0.0, -0.07514, 0.00166, -0.0, -0.02577, 0.00968, -0.0, 0.02577, 0.00968, 0.0, -0.05867, 0.01725, -0.0, 0.07514, 0.00166, 0.0, -0.05867, -0.01725, -0.0, -0.00388, 0.0654, 0.0, -0.0, -0.0714, -0.0, 0.00388, 0.0654, 0.0, 0.07514, -0.00166, 0.0, 0.02577, -0.00968, 0.0, -0.02577, -0.00968, -0.0, 0.05867, -0.01725, 0.0, -0.07514, -0.00166, -0.0, -0.0118, -0.00827, -0.0, 0.0118, -0.00827, 0.0, 0.0118, 0.00827, 0.0, -0.0118, 0.00827, -0.0], [0.02377, 0.03605, 0.0, -0.01504, -0.02035, -0.0, -0.0, -0.05585, -0.0, 0.01504, -0.02035, -0.0, 0.02702, 0.01845, 0.0, -0.00717, 0.09463, 0.0, 0.00717, 0.09463, 0.0, -0.02377, 0.03605, 0.0, -0.02702, 0.01845, -0.0, -0.02377, -0.03605, -0.0, 0.01504, 0.02035, 0.0, 0.0, 0.05585, 0.0, -0.01504, 0.02035, 0.0, -0.02702, -0.01845, -0.0, 0.00717, -0.09463, -0.0, -0.00717, -0.09463, -0.0, 0.02377, -0.03605, -0.0, 0.02702, -0.01845, 0.0, 0.0118, 0.03117, 0.0, -0.0118, 0.03117, 0.0, -0.0118, -0.03117, -0.0, 0.0118, -0.03117, -0.0]]), "B1g":array([[-0.01259, -0.02249, 0.0, -0.01151, -0.07015, -0.0, -0.04105, -0.0, 0.0, -0.01151, 0.07015, -0.0, 0.06541, -0.02723, -0.0, -0.01447, 0.00667, 0.0, -0.01447, -0.00667, 0.0, -0.01259, 0.02249, -0.0, 0.06541, 0.02723, 0.0, 0.01259, 0.02249, -0.0, 0.01151, 0.07015, 0.0, 0.04105, -0.0, -0.0, 0.01151, -0.07015, 0.0, -0.06541, 0.02723, 0.0, 0.01447, -0.00667, -0.0, 0.01447, 0.00667, -0.0, 0.01259, -0.02249, 0.0, -0.06541, -0.02723, -0.0, 0.0292, 0.02862, -0.0, 0.0292, -0.02862, -0.0, -0.0292, -0.02862, 0.0, -0.0292, 0.02862, 0.0], [-0.09285, 0.01773, -0.0, 0.02288, -0.03948, 0.0, 0.00976, -0.0, -0.0, 0.02288, 0.03948, 0.0, -0.01331, 0.00333, 0.0, 0.03153, -0.0469, -0.0, 0.03153, 0.0469, -0.0, -0.09285, -0.01773, 0.0, -0.01331, -0.00333, -0.0, 0.09285, -0.01773, 0.0, -0.02288, 0.03948, -0.0, -0.00976, -0.0, 0.0, -0.02288, -0.03948, -0.0, 0.01331, -0.00333, -0.0, -0.03153, 0.0469, 0.0, -0.03153, -0.0469, 0.0, 0.09285, 0.01773, -0.0, 0.01331, 0.00333, 0.0, -0.02078, -0.02581, -0.0, -0.02078, 0.02581, -0.0, 0.02078, 0.02581, 0.0, 0.02078, -0.02581, 0.0]]), "B2g":array([[-0.0, 0.0, -0.01201, 0.0, -0.0, -0.03806, 0.0, -0.0, -0.02511, -0.0, -0.0, -0.03806, -0.0, 0.0, 0.06229, 0.0, -0.0, 0.0435, -0.0, -0.0, 0.0435, 0.0, 0.0, -0.01201, -0.0, 0.0, 0.06229, 0.0, -0.0, 0.01201, -0.0, -0.0, 0.03806, -0.0, -0.0, 0.02511, 0.0, -0.0, 0.03806, 0.0, -0.0, -0.06229, -0.0, 0.0, -0.0435, 0.0, 0.0, -0.0435, -0.0, -0.0, 0.01201, 0.0, -0.0, -0.06229, -0.0, 0.0, -0.08159, 0.0, 0.0, -0.08159, 0.0, -0.0, 0.08159, -0.0, -0.0, 0.08159], [-0.0, 0.0, 0.06429, -0.0, -0.0, -0.02649, 0.0, -0.0, -0.06637, -0.0, -0.0, -0.02649, -0.0, -0.0, 0.06007, 0.0, 0.0, -0.01498, 0.0, 0.0, -0.01498, 0.0, -0.0, 0.06429, 0.0, -0.0, 0.06007, 0.0, -0.0, -0.06429, 0.0, -0.0, 0.02649, -0.0, -0.0, 0.06637, 0.0, -0.0, 0.02649, 0.0, 0.0, -0.06007, -0.0, -0.0, 0.01498, -0.0, -0.0, 0.01498, -0.0, 0.0, -0.06429, -0.0, 0.0, -0.06007, 0.0, -0.0, 0.05098, 0.0, -0.0, 0.05098, -0.0, 0.0, -0.05098, -0.0, 0.0, -0.05098]]), "B3g":array([[-0.0, -0.0, -0.05836, -0.0, 0.0, 0.00858, 0.0, 0.0, 0.0, -0.0, 0.0, -0.00858, -0.0, -0.0, 0.03011, 0.0, -0.0, 0.06506, 0.0, -0.0, -0.06506, 0.0, -0.0, 0.05836, 0.0, -0.0, -0.03011, 0.0, 0.0, 0.05836, 0.0, 0.0, -0.00858, 0.0, 0.0, 0.0, 0.0, 0.0, 0.00858, 0.0, 0.0, -0.03011, -0.0, 0.0, -0.06506, -0.0, 0.0, 0.06506, -0.0, 0.0, -0.05836, -0.0, 0.0, 0.03011, 0.0, -0.0, -0.08789, -0.0, -0.0, 0.08789, -0.0, 0.0, 0.08789, 0.0, 0.0, -0.08789], [-0.0, 0.0, 0.04532, -0.0, -0.0, 0.07766, -0.0, -0.0, -0.0, -0.0, -0.0, -0.07766, 0.0, -0.0, 0.04329, 0.0, 0.0, -0.0437, -0.0, 0.0, 0.0437, 0.0, 0.0, -0.04532, 0.0, -0.0, -0.04329, 0.0, -0.0, -0.04532, 0.0, -0.0, -0.07766, -0.0, -0.0, -0.0, 0.0, -0.0, 0.07766, -0.0, 0.0, -0.04329, -0.0, -0.0, 0.0437, 0.0, -0.0, -0.0437, -0.0, -0.0, 0.04532, -0.0, 0.0, 0.04329, 0.0, -0.0, -0.04003, -0.0, -0.0, 0.04003, -0.0, 0.0, 0.04003, 0.0, 0.0, -0.04003]]), "Au":array([[-0.0, 0.0, 0.02711, 0.0, 0.0, -0.10759, -0.0, 0.0, -0.0, 0.0, 0.0, 0.10759, 0.0, 0.0, -0.1082, 0.0, 0.0, -0.00319, 0.0, -0.0, 0.00319, 0.0, -0.0, -0.02711, 0.0, 0.0, 0.1082, 0.0, -0.0, 0.02711, 0.0, 0.0, -0.10759, 0.0, 0.0, 0.0, 0.0, 0.0, 0.10759, 0.0, 0.0, -0.1082, 0.0, -0.0, -0.00319, 0.0, 0.0, 0.00319, 0.0, 0.0, -0.02711, 0.0, 0.0, 0.1082, 0.0, 0.0, 0.00392, 0.0, -0.0, -0.00392, 0.0, -0.0, 0.00392, 0.0, 0.0, -0.00392], [0.0, 0.0, -0.0231, 0.0, 0.0, 0.0587, 0.0, 0.0, 0.0, 0.0, 0.0, -0.0587, 0.0, 0.0, -0.06096, 0.0, -0.0, -0.10207, 0.0, 0.0, 0.10207, 0.0, -0.0, 0.0231, 0.0, 0.0, 0.06096, 0.0, -0.0, -0.0231, 0.0, 0.0, 0.0587, -0.0, 0.0, -0.0, 0.0, 0.0, -0.0587, 0.0, 0.0, -0.06096, 0.0, 0.0, -0.10207, 0.0, -0.0, 0.10207, 0.0, 0.0, 0.0231, 0.0, 0.0, 0.06096, 0.0, 0.0, 0.00516, 0.0, -0.0, -0.00516, 0.0, -0.0, 0.00516, 0.0, 0.0, -0.00516]]), "B1u":array([[-0.0, 0.0, -0.01921, 0.0, 0.0, 0.00849, -0.0, 0.0, -0.01314, 0.0, 0.0, 0.00849, 0.0, 0.0, 0.04069, 0.0, 0.0, 0.07582, 0.0, 0.0, 0.07582, 0.0, 0.0, -0.01921, 0.0, 0.0, 0.04069, 0.0, 0.0, -0.01921, 0.0, 0.0, 0.00849, -0.0, 0.0, -0.01314, 0.0, 0.0, 0.00849, 0.0, 0.0, 0.04069, 0.0, 0.0, 0.07582, 0.0, 0.0, 0.07582, 0.0, 0.0, -0.01921, 0.0, 0.0, 0.04069, 0.0, 0.0, -0.09922, 0.0, 0.0, -0.09922, 0.0, 0.0, -0.09922, 0.0, 0.0, -0.09922], [0.0, -0.0, 0.03461, 0.0, 0.0, 0.0782, 0.0, 0.0, -0.08371, 0.0, 0.0, 0.0782, 0.0, 0.0, -0.0695, 0.0, 0.0, 0.01219, 0.0, 0.0, 0.01219, 0.0, 0.0, 0.03461, 0.0, 0.0, -0.0695, 0.0, 0.0, 0.03461, 0.0, 0.0, 0.0782, 0.0, 0.0, -0.08371, 0.0, 0.0, 0.0782, 0.0, 0.0, -0.0695, 0.0, 0.0, 0.01219, 0.0, 0.0, 0.01219, 0.0, 0.0, 0.03461, 0.0, 0.0, -0.0695, 0.0, 0.0, -0.01365, 0.0, 0.0, -0.01365, 0.0, 0.0, -0.01365, 0.0, 0.0, -0.01365]]), "B2u":array([[-0.04131, 0.01274, 0.0, 0.03001, 0.01404, 0.0, 0.02538, -0.0, -0.0, 0.03001, -0.01404, -0.0, -0.021, 0.05764, -0.0, 0.03811, 0.04816, -0.0, 0.03811, -0.04816, 0.0, -0.04131, -0.01274, -0.0, -0.021, -0.05764, 0.0, -0.04131, 0.01274, -0.0, 0.03001, 0.01404, -0.0, 0.02538, -0.0, -0.0, 0.03001, -0.01404, 0.0, -0.021, 0.05764, 0.0, 0.03811, 0.04816, 0.0, 0.03811, -0.04816, -0.0, -0.04131, -0.01274, 0.0, -0.021, -0.05764, -0.0, -0.01848, -0.03556, -0.0, -0.01848, 0.03556, 0.0, -0.01848, -0.03556, 0.0, -0.01848, 0.03556, -0.0], [-0.01269, -0.01805, -0.0, -0.03285, 0.0696, 0.0, -0.04378, 0.0, 0.0, -0.03285, -0.0696, -0.0, 0.03862, 0.01418, 0.0, 0.03734, -0.04299, 0.0, 0.03734, 0.04299, -0.0, -0.01269, 0.01805, 0.0, 0.03862, -0.01418, -0.0, -0.01269, -0.01805, 0.0, -0.03285, 0.0696, 0.0, -0.04378, 0.0, 0.0, -0.03285, -0.0696, -0.0, 0.03862, 0.01418, -0.0, 0.03734, -0.04299, -0.0, 0.03734, 0.04299, 0.0, -0.01269, 0.01805, -0.0, 0.03862, -0.01418, 0.0, -0.00852, -0.02119, 0.0, -0.00852, 0.02119, -0.0, -0.00852, -0.02119, -0.0, -0.00852, 0.02119, 0.0]]), "B3u":array([[-0.00176, -0.01164, -0.0, 0.02841, 0.03133, -0.0, 0.0, 0.08559, 0.0, -0.02841, 0.03133, -0.0, -0.01309, -0.05256, -0.0, -0.05246, -0.03959, -0.0, 0.05246, -0.03959, 0.0, 0.00176, -0.01164, 0.0, 0.01309, -0.05256, 0.0, -0.00176, -0.01164, -0.0, 0.02841, 0.03133, 0.0, -0.0, 0.08559, -0.0, -0.02841, 0.03133, 0.0, -0.01309, -0.05256, -0.0, -0.05246, -0.03959, -0.0, 0.05246, -0.03959, 0.0, 0.00176, -0.01164, -0.0, 0.01309, -0.05256, 0.0, 0.00549, 0.02967, -0.0, -0.00549, 0.02967, -0.0, 0.00549, 0.02967, 0.0, -0.00549, 0.02967, 0.0], [0.02449, -0.01192, 0.0, 0.00268, 0.01757, -0.0, 0.0, 0.09458, 0.0, -0.00268, 0.01757, -0.0, 0.04238, -0.01415, 0.0, 0.10112, -0.02214, -0.0, -0.10112, -0.02214, -0.0, -0.02449, -0.01192, 0.0, -0.04238, -0.01415, -0.0, 0.02449, -0.01192, -0.0, 0.00268, 0.01757, 0.0, -0.0, 0.09458, -0.0, -0.00268, 0.01757, 0.0, 0.04238, -0.01415, 0.0, 0.10112, -0.02214, 0.0, -0.10112, -0.02214, 0.0, -0.02449, -0.01192, -0.0, -0.04238, -0.01415, -0.0, -0.00665, -0.01667, -0.0, 0.00665, -0.01667, -0.0, -0.00665, -0.01667, 0.0, 0.00665, -0.01667, 0.0]])}, database_path = 'norcorrole_scsd_20220713.pkl', maxdist = 1.75, smarts = '[C,c]1(~[N,n]2)~[C,c]~[C,c]~[C,c](~2)~[C,c]~[C,c](~[N,n]2)~[C,c]~[C,c]~[C,c](~2)~[C,c](~[N,n]2)~[C,c]~[C,c]~[C,c](~2)~[C,c]~[C,c](~[N,n]2)~[C,c]~[C,c]~[C,c](~2)~1')