//! Data and functions only for doc and unit testing.
#![allow(clippy::approx_constant)]
use crate::prelude::*;
/// Fingerprint of a vector.
///
/// # See Also
///
/// `pyscf.lib.fingerprint`
pub fn cint_fingerprint<T>(v: &T) -> T::Output
where
T: FingerPrint + ?Sized,
{
v.fingerprint()
}
pub use cint_fingerprint as cint_fp;
pub trait FingerPrint {
type Output;
/// Fingerprint of a vector.
///
/// # See Also
///
/// `pyscf.lib.fingerprint`
fn fingerprint(&self) -> Self::Output;
}
#[duplicate::duplicate_item(
T VecT;
[f64 ] [Vec<f64 >];
[Complex<f64>] [Vec<Complex<f64>>];
[f64 ] [[f64 ] ];
[Complex<f64>] [[Complex<f64>] ];
)]
impl FingerPrint for VecT {
type Output = T;
fn fingerprint(&self) -> Self::Output {
self.par_iter().enumerate().map(|(l, &b)| (l as f64).cos() * b).sum()
}
}
#[duplicate::duplicate_item(
T VecT;
[f64 ] [Vec<[f64 ; N]>];
[Complex<f64>] [Vec<[Complex<f64>; N]>];
[f64 ] [[[f64 ; N]] ];
[Complex<f64>] [[[Complex<f64>; N]] ];
)]
impl<const N: usize> FingerPrint for VecT {
type Output = T;
fn fingerprint(&self) -> Self::Output {
self.iter().flatten().enumerate().map(|(l, &b)| (l as f64).cos() * b).sum()
}
}
#[duplicate::duplicate_item(
T VecT;
[usize] [Vec<[usize; N]>];
[usize] [[[usize; N]] ];
[c_int] [Vec<[c_int; N]>];
[c_int] [[[c_int; N]] ];
)]
impl<const N: usize> FingerPrint for VecT {
type Output = f64;
fn fingerprint(&self) -> Self::Output {
let arr = (0..self.len() * N).into_par_iter().map(|l| l.to_f64().unwrap().cos());
let vec = self.iter().flatten().copied().collect_vec();
arr.zip(vec).map(|(a, b)| a * b.to_f64().unwrap()).sum()
}
}
/// Initialize a water molecule with the def2-TZVP basis set.
///
/// PySCF equilvant:
///
/// ```python
/// mol = gto.Mole(atom="O; H 1 0.94; H 1 0.94 2 104.5", basis="def2-TZVP").build()
/// ```
#[rustfmt::skip]
pub fn init_h2o_def2_tzvp() -> CInt {
let atm = vec![
[ 8, 20, 1, 23, 0, 0],
[ 1, 24, 1, 27, 0, 0],
[ 1, 28, 1, 31, 0, 0],
];
let bas = vec![
[ 0, 0, 6, 1, 0, 32, 38, 0],
[ 0, 0, 2, 1, 0, 44, 46, 0],
[ 0, 0, 1, 1, 0, 48, 49, 0],
[ 0, 0, 1, 1, 0, 50, 51, 0],
[ 0, 0, 1, 1, 0, 52, 53, 0],
[ 0, 1, 4, 1, 0, 54, 58, 0],
[ 0, 1, 1, 1, 0, 62, 63, 0],
[ 0, 1, 1, 1, 0, 64, 65, 0],
[ 0, 2, 1, 1, 0, 66, 67, 0],
[ 0, 2, 1, 1, 0, 68, 69, 0],
[ 0, 3, 1, 1, 0, 70, 71, 0],
[ 1, 0, 3, 1, 0, 72, 75, 0],
[ 1, 0, 1, 1, 0, 78, 79, 0],
[ 1, 0, 1, 1, 0, 80, 81, 0],
[ 1, 1, 1, 1, 0, 82, 83, 0],
[ 2, 0, 3, 1, 0, 72, 75, 0],
[ 2, 0, 1, 1, 0, 78, 79, 0],
[ 2, 0, 1, 1, 0, 80, 81, 0],
[ 2, 1, 1, 1, 0, 82, 83, 0],
];
let c_env = vec![
0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00,
0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00,
0.0000000000000000e+00, 0.0000000000000000e+00, 1.7763425570911580e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, -4.4476065664656128e-01, 0.0000000000000000e+00, 1.7197618551510188e+00, 0.0000000000000000e+00, 2.7032382631000000e+04,
4.0523871392000001e+03, 9.2232722709999996e+02, 2.6124070989000001e+02, 8.5354641350999998e+01, 3.1035035245000000e+01, 3.0481181169845928e+00, 5.6914576328642115e+00, 9.7338835744432526e+00, 1.5238733819733028e+01, 2.0843228934131737e+01, 2.2391049059992991e+01,
1.2260860728000001e+01, 4.9987076005000004e+00, 1.0568131135849375e+01, 3.3391469496791393e+00, 1.1703108158000000e+00, 2.8427648592056753e+00, 4.6474740994000002e-01, 1.4220922112658689e+00, 1.8504536357000001e-01, 7.1280983010446131e-01, 6.3274954801000000e+01,
1.4627049379000001e+01, 4.4501223455999996e+00, 1.5275799646999999e+00, 6.2570323747894276e+00, 6.9268656235998423e+00, 6.0323599265415284e+00, 3.5035168827833356e+00, 5.2935117942999999e-01, 1.3172379939563448e+00, 1.7478421270000000e-01, 3.2969483673949351e-01,
2.3140000000000001e+00, 1.1328313432935008e+01, 6.4500000000000002e-01, 1.2113199965714336e+00, 1.4279999999999999e+00, 4.3969226782656516e+00, 3.4061340999999999e+01, 5.1235746000000004e+00, 1.1646626000000000e+00, 9.0618446120248586e-01, 1.6354784928239057e+00,
2.4145128304249659e+00, 3.2723041000000003e-01, 1.0930883523645869e+00, 1.0307241000000000e-01, 4.5959135109675275e-01, 8.0000000000000004e-01, 2.2072263710762661e+00
];
CInt { atm, bas, ecpbas: vec![], env: c_env, cint_type: Spheric }
}
/// Initialize a water molecule with the def2-universal-jkfit basis set.
///
/// PySCF equilvant:
///
/// ```python
/// mol_jk = gto.Mole(atom="O; H 1 0.94; H 1 0.94 2 104.5", basis="def2-universal-jkfit").build()
/// ```
///
/// This is also a showcase of using deserialize function [`CInt::from_json`] to
/// construct `CInt` instance. The JSON string can be obtained from PySCF's
/// `mol.dumps()` function.
pub fn init_h2o_def2_jk() -> CInt {
let token = r#"
{"atom": "'O; H 1 0.94; H 1 0.94 2 104.5'", "basis": "'def2-universal-jkfit'", "nucmod": {}, "ecp": "{}", "nucprop": {}, "magmom": [0, 0, 0], "pseudo": "None", "_atm": [[8, 20, 1, 23, 0, 0], [1, 24, 1, 27, 0, 0], [1, 28, 1, 31, 0, 0]], "_bas": [[0, 0, 5, 1, 0, 48, 53, 0], [0, 0, 1, 1, 0, 58, 59, 0], [0, 0, 1, 1, 0, 60, 61, 0], [0, 0, 1, 1, 0, 62, 63, 0], [0, 0, 1, 1, 0, 64, 65, 0], [0, 0, 1, 1, 0, 66, 67, 0], [0, 0, 1, 1, 0, 68, 69, 0], [0, 0, 1, 1, 0, 70, 71, 0], [0, 0, 1, 1, 0, 72, 73, 0], [0, 0, 1, 1, 0, 74, 75, 0], [0, 1, 3, 1, 0, 76, 79, 0], [0, 1, 1, 1, 0, 82, 83, 0], [0, 1, 1, 1, 0, 84, 85, 0], [0, 1, 1, 1, 0, 86, 87, 0], [0, 1, 1, 1, 0, 88, 89, 0], [0, 1, 1, 1, 0, 90, 91, 0], [0, 1, 1, 1, 0, 92, 93, 0], [0, 1, 1, 1, 0, 94, 95, 0], [0, 2, 3, 1, 0, 96, 99, 0], [0, 2, 1, 1, 0, 102, 103, 0], [0, 2, 1, 1, 0, 104, 105, 0], [0, 2, 1, 1, 0, 106, 107, 0], [0, 3, 1, 1, 0, 108, 109, 0], [0, 3, 1, 1, 0, 110, 111, 0], [0, 4, 1, 1, 0, 112, 113, 0], [1, 0, 3, 1, 0, 32, 35, 0], [1, 0, 1, 1, 0, 38, 39, 0], [1, 1, 1, 1, 0, 40, 41, 0], [1, 1, 1, 1, 0, 42, 43, 0], [1, 2, 1, 1, 0, 44, 45, 0], [1, 2, 1, 1, 0, 46, 47, 0], [2, 0, 3, 1, 0, 32, 35, 0], [2, 0, 1, 1, 0, 38, 39, 0], [2, 1, 1, 1, 0, 40, 41, 0], [2, 1, 1, 1, 0, 42, 43, 0], [2, 2, 1, 1, 0, 44, 45, 0], [2, 2, 1, 1, 0, 46, 47, 0]], "_env": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.776342557091158, 0.0, 0.0, 0.0, -0.4447606566465613, 0.0, 1.7197618551510188, 0.0, 22.068343, 4.3905712, 1.0540787, 1.0916862887172785, 2.420034686605595, 1.9292205612881017, 0.2717874, 0.9510142261036586, 1.8529979, 6.307075814180953, 0.3881034, 0.893652555903433, 2.5579933, 13.500608411472667, 0.3292649, 0.3734512355561991, 625.2829811, 253.9327418, 109.0492955, 49.4230056, 23.5805211, 32.41445539713985, 17.15510593140959, 28.105808072879487, 15.844173161692826, 6.866358941235967, 11.8077591, 16.09313436667667, 6.1827814, 9.906105366331992, 3.3709061, 6.285285583981483, 1.9042805, 4.095559261307448, 1.1085447, 2.729480096002245, 0.6609886, 1.8520832379494798, 0.4010814, 1.273325439645353, 0.2459769, 0.8824411809249708, 0.1513939, 0.6131917552401944, 77.6874838, 22.4153884, 9.8906463, 184.14826890474902, 83.64592457813495, 13.70225538383046, 5.4848863, 24.48747068324418, 2.9732983, 11.390230051430583, 1.473526, 4.736217592420496, 0.7360341, 1.9888718998267425, 0.3697414, 0.8411181300904143, 0.1863721, 0.3572403580809423, 0.0949906, 0.1538456358605639, 37.7071074, 14.7752543, 5.84709, 95.65819077294779, 74.75889862050522, 44.5527234969571, 2.3304365, 11.469503415361299, 0.9328267, 2.3103675734198843, 0.3739285, 0.466562016074238, 3.0293422, 23.880538455678284, 0.924849, 1.654511279016902, 1.6934809, 5.598413022253814], "_ecpbas": [], "groupname": "C1", "topgroup": "C1", "_symm_orig": null, "_symm_axes": null, "_nelectron": null, "_nao": null, "_enuc": null, "_atom": [["O", [0.0, 0.0, 0.0]], ["H", [1.776342557091158, 0.0, 0.0]], ["H", [-0.4447606566465613, 0.0, 1.7197618551510188]]], "_basis": {"H": [[0, [22.068343, 0.053033986], [4.3905712, 0.3946522022], [1.0540787, 0.9172987712]], [0, [0.2717874, 1.0]], [1, [1.8529979, 1.0]], [1, [0.3881034, 1.0]], [2, [2.5579933, 1.0]], [2, [0.3292649, 1.0]]], "O": [[0, [625.2829811, 0.1847924989], [253.9327418, 0.1922460578], [109.0492955, 0.59372043], [49.4230056, 0.6059346397], [23.5805211, 0.457419336]], [0, [11.8077591, 1.0]], [0, [6.1827814, 1.0]], [0, [3.3709061, 1.0]], [0, [1.9042805, 1.0]], [0, [1.1085447, 1.0]], [0, [0.6609886, 1.0]], [0, [0.4010814, 1.0]], [0, [0.2459769, 1.0]], [0, [0.1513939, 1.0]], [1, [77.6874838, 0.3901010435], [22.4153884, 0.8379348266], [9.8906463, 0.3816888815]], [1, [5.4848863, 1.0]], [1, [2.9732983, 1.0]], [1, [1.473526, 1.0]], [1, [0.7360341, 1.0]], [1, [0.3697414, 1.0]], [1, [0.1863721, 1.0]], [1, [0.0949906, 1.0]], [2, [37.7071074, 0.0778600156], [14.7752543, 0.3135520627], [5.84709, 0.9463735636]], [2, [2.3304365, 1.0]], [2, [0.9328267, 1.0]], [2, [0.3739285, 1.0]], [3, [3.0293422, 0.7615479114]], [3, [0.924849, 0.6481086164]], [4, [1.6934809, 1.0]]]}, "_ecp": {}, "_pseudo": {}, "_built": true}
"#;
CInt::from_json(token)
}
/// Initialize Sb2Me4 with the cc-pVTZ basis set, which also includes ECP.
///
/// PySCF equivalent:
///
/// ```python
/// basis = {
/// "C": "cc-pVTZ",
/// "H": "cc-pVTZ",
/// "Sb": "cc-pVTZ-PP",
/// }
///
/// basis_ecp = {
/// "Sb": "cc-pVTZ-PP",
/// }
///
/// mol = gto.Mole(atom="""
/// Sb -1.33937843 0.44597852 -1.27279684
/// Sb 1.33937843 -0.44597852 -1.27279684
/// C -1.40429524 1.10441871 0.83468205
/// C -2.16210130 -1.56132398 -0.84717555
/// C 2.16210130 1.56132398 -0.84717555
/// C 1.40429524 -1.10441871 0.83468205
/// H -0.69918639 1.91987631 1.00872018
/// H -1.16111477 0.29030616 1.51873028
/// H -2.40124532 1.47235562 1.08516843
/// H -2.02002046 -2.22909286 -1.69887295
/// H -1.69052287 -2.01612927 0.02577778
/// H -3.23450854 -1.49489801 -0.65423339
/// H 2.02002046 2.22909286 -1.69887295
/// H 3.23450854 1.49489801 -0.65423339
/// H 1.69052287 2.01612927 0.02577778
/// H 0.69918639 -1.91987631 1.00872018
/// H 2.40124532 -1.47235562 1.08516843
/// H 1.16111477 -0.29030616 1.51873028
/// """, basis=basis, ecp=basis_ecp).build()
/// ```
#[rustfmt::skip]
pub fn init_sb2me4_cc_pvtz() -> CInt {
let atm = vec![
[23, 20, 4, 23, 0, 0],
[23, 24, 4, 27, 0, 0],
[ 6, 28, 1, 31, 0, 0],
[ 6, 32, 1, 35, 0, 0],
[ 6, 36, 1, 39, 0, 0],
[ 6, 40, 1, 43, 0, 0],
[ 1, 44, 1, 47, 0, 0],
[ 1, 48, 1, 51, 0, 0],
[ 1, 52, 1, 55, 0, 0],
[ 1, 56, 1, 59, 0, 0],
[ 1, 60, 1, 63, 0, 0],
[ 1, 64, 1, 67, 0, 0],
[ 1, 68, 1, 71, 0, 0],
[ 1, 72, 1, 75, 0, 0],
[ 1, 76, 1, 79, 0, 0],
[ 1, 80, 1, 83, 0, 0],
[ 1, 84, 1, 87, 0, 0],
[ 1, 88, 1, 91, 0, 0]
];
let bas = vec![
[ 0, 0, 9, 2, 0, 152, 161, 0],
[ 0, 0, 1, 1, 0, 179, 180, 0],
[ 0, 0, 1, 1, 0, 181, 182, 0],
[ 0, 0, 1, 1, 0, 183, 184, 0],
[ 0, 1, 9, 2, 0, 185, 194, 0],
[ 0, 1, 1, 1, 0, 212, 213, 0],
[ 0, 1, 1, 1, 0, 214, 215, 0],
[ 0, 2, 7, 1, 0, 216, 223, 0],
[ 0, 2, 1, 1, 0, 230, 231, 0],
[ 0, 2, 1, 1, 0, 232, 233, 0],
[ 0, 3, 1, 1, 0, 234, 235, 0],
[ 1, 0, 9, 2, 0, 152, 161, 0],
[ 1, 0, 1, 1, 0, 179, 180, 0],
[ 1, 0, 1, 1, 0, 181, 182, 0],
[ 1, 0, 1, 1, 0, 183, 184, 0],
[ 1, 1, 9, 2, 0, 185, 194, 0],
[ 1, 1, 1, 1, 0, 212, 213, 0],
[ 1, 1, 1, 1, 0, 214, 215, 0],
[ 1, 2, 7, 1, 0, 216, 223, 0],
[ 1, 2, 1, 1, 0, 230, 231, 0],
[ 1, 2, 1, 1, 0, 232, 233, 0],
[ 1, 3, 1, 1, 0, 234, 235, 0],
[ 2, 0, 8, 2, 0, 92, 100, 0],
[ 2, 0, 1, 1, 0, 116, 117, 0],
[ 2, 0, 1, 1, 0, 118, 119, 0],
[ 2, 1, 3, 1, 0, 120, 123, 0],
[ 2, 1, 1, 1, 0, 126, 127, 0],
[ 2, 1, 1, 1, 0, 128, 129, 0],
[ 2, 2, 1, 1, 0, 130, 131, 0],
[ 2, 2, 1, 1, 0, 132, 133, 0],
[ 2, 3, 1, 1, 0, 134, 135, 0],
[ 3, 0, 8, 2, 0, 92, 100, 0],
[ 3, 0, 1, 1, 0, 116, 117, 0],
[ 3, 0, 1, 1, 0, 118, 119, 0],
[ 3, 1, 3, 1, 0, 120, 123, 0],
[ 3, 1, 1, 1, 0, 126, 127, 0],
[ 3, 1, 1, 1, 0, 128, 129, 0],
[ 3, 2, 1, 1, 0, 130, 131, 0],
[ 3, 2, 1, 1, 0, 132, 133, 0],
[ 3, 3, 1, 1, 0, 134, 135, 0],
[ 4, 0, 8, 2, 0, 92, 100, 0],
[ 4, 0, 1, 1, 0, 116, 117, 0],
[ 4, 0, 1, 1, 0, 118, 119, 0],
[ 4, 1, 3, 1, 0, 120, 123, 0],
[ 4, 1, 1, 1, 0, 126, 127, 0],
[ 4, 1, 1, 1, 0, 128, 129, 0],
[ 4, 2, 1, 1, 0, 130, 131, 0],
[ 4, 2, 1, 1, 0, 132, 133, 0],
[ 4, 3, 1, 1, 0, 134, 135, 0],
[ 5, 0, 8, 2, 0, 92, 100, 0],
[ 5, 0, 1, 1, 0, 116, 117, 0],
[ 5, 0, 1, 1, 0, 118, 119, 0],
[ 5, 1, 3, 1, 0, 120, 123, 0],
[ 5, 1, 1, 1, 0, 126, 127, 0],
[ 5, 1, 1, 1, 0, 128, 129, 0],
[ 5, 2, 1, 1, 0, 130, 131, 0],
[ 5, 2, 1, 1, 0, 132, 133, 0],
[ 5, 3, 1, 1, 0, 134, 135, 0],
[ 6, 0, 3, 1, 0, 136, 139, 0],
[ 6, 0, 1, 1, 0, 142, 143, 0],
[ 6, 0, 1, 1, 0, 144, 145, 0],
[ 6, 1, 1, 1, 0, 146, 147, 0],
[ 6, 1, 1, 1, 0, 148, 149, 0],
[ 6, 2, 1, 1, 0, 150, 151, 0],
[ 7, 0, 3, 1, 0, 136, 139, 0],
[ 7, 0, 1, 1, 0, 142, 143, 0],
[ 7, 0, 1, 1, 0, 144, 145, 0],
[ 7, 1, 1, 1, 0, 146, 147, 0],
[ 7, 1, 1, 1, 0, 148, 149, 0],
[ 7, 2, 1, 1, 0, 150, 151, 0],
[ 8, 0, 3, 1, 0, 136, 139, 0],
[ 8, 0, 1, 1, 0, 142, 143, 0],
[ 8, 0, 1, 1, 0, 144, 145, 0],
[ 8, 1, 1, 1, 0, 146, 147, 0],
[ 8, 1, 1, 1, 0, 148, 149, 0],
[ 8, 2, 1, 1, 0, 150, 151, 0],
[ 9, 0, 3, 1, 0, 136, 139, 0],
[ 9, 0, 1, 1, 0, 142, 143, 0],
[ 9, 0, 1, 1, 0, 144, 145, 0],
[ 9, 1, 1, 1, 0, 146, 147, 0],
[ 9, 1, 1, 1, 0, 148, 149, 0],
[ 9, 2, 1, 1, 0, 150, 151, 0],
[ 10, 0, 3, 1, 0, 136, 139, 0],
[ 10, 0, 1, 1, 0, 142, 143, 0],
[ 10, 0, 1, 1, 0, 144, 145, 0],
[ 10, 1, 1, 1, 0, 146, 147, 0],
[ 10, 1, 1, 1, 0, 148, 149, 0],
[ 10, 2, 1, 1, 0, 150, 151, 0],
[ 11, 0, 3, 1, 0, 136, 139, 0],
[ 11, 0, 1, 1, 0, 142, 143, 0],
[ 11, 0, 1, 1, 0, 144, 145, 0],
[ 11, 1, 1, 1, 0, 146, 147, 0],
[ 11, 1, 1, 1, 0, 148, 149, 0],
[ 11, 2, 1, 1, 0, 150, 151, 0],
[ 12, 0, 3, 1, 0, 136, 139, 0],
[ 12, 0, 1, 1, 0, 142, 143, 0],
[ 12, 0, 1, 1, 0, 144, 145, 0],
[ 12, 1, 1, 1, 0, 146, 147, 0],
[ 12, 1, 1, 1, 0, 148, 149, 0],
[ 12, 2, 1, 1, 0, 150, 151, 0],
[ 13, 0, 3, 1, 0, 136, 139, 0],
[ 13, 0, 1, 1, 0, 142, 143, 0],
[ 13, 0, 1, 1, 0, 144, 145, 0],
[ 13, 1, 1, 1, 0, 146, 147, 0],
[ 13, 1, 1, 1, 0, 148, 149, 0],
[ 13, 2, 1, 1, 0, 150, 151, 0],
[ 14, 0, 3, 1, 0, 136, 139, 0],
[ 14, 0, 1, 1, 0, 142, 143, 0],
[ 14, 0, 1, 1, 0, 144, 145, 0],
[ 14, 1, 1, 1, 0, 146, 147, 0],
[ 14, 1, 1, 1, 0, 148, 149, 0],
[ 14, 2, 1, 1, 0, 150, 151, 0],
[ 15, 0, 3, 1, 0, 136, 139, 0],
[ 15, 0, 1, 1, 0, 142, 143, 0],
[ 15, 0, 1, 1, 0, 144, 145, 0],
[ 15, 1, 1, 1, 0, 146, 147, 0],
[ 15, 1, 1, 1, 0, 148, 149, 0],
[ 15, 2, 1, 1, 0, 150, 151, 0],
[ 16, 0, 3, 1, 0, 136, 139, 0],
[ 16, 0, 1, 1, 0, 142, 143, 0],
[ 16, 0, 1, 1, 0, 144, 145, 0],
[ 16, 1, 1, 1, 0, 146, 147, 0],
[ 16, 1, 1, 1, 0, 148, 149, 0],
[ 16, 2, 1, 1, 0, 150, 151, 0],
[ 17, 0, 3, 1, 0, 136, 139, 0],
[ 17, 0, 1, 1, 0, 142, 143, 0],
[ 17, 0, 1, 1, 0, 144, 145, 0],
[ 17, 1, 1, 1, 0, 146, 147, 0],
[ 17, 1, 1, 1, 0, 148, 149, 0],
[ 17, 2, 1, 1, 0, 150, 151, 0],
];
let env = vec![
0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00,
0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, 0.0000000000000000e+00, -2.5310584098499369e+00, 8.4277726023886190e-01,
-2.4052374398118572e+00, 0.0000000000000000e+00, 2.5310584098499369e+00, -8.4277726023886190e-01, -2.4052374398118572e+00, 0.0000000000000000e+00, -2.6537334016303631e+00, 2.0870488887454450e+00, 1.5773204755905210e+00, 0.0000000000000000e+00, -4.0857793105660818e+00,
-2.9504747139158982e+00, -1.6009297689277748e+00, 0.0000000000000000e+00, 4.0857793105660818e+00, 2.9504747139158982e+00, -1.6009297689277748e+00, 0.0000000000000000e+00, 2.6537334016303631e+00, -2.0870488887454450e+00, 1.5773204755905210e+00, 0.0000000000000000e+00,
-1.3212707871233360e+00, 3.6280404189405715e+00, 1.9062048765219717e+00, 0.0000000000000000e+00, -2.1941889144873530e+00, 5.4859913467416477e-01, 2.8699842862840113e+00, 0.0000000000000000e+00, -4.5376960126935924e+00, 2.7823488797641889e+00, 2.0506711317242523e+00,
0.0000000000000000e+00, -3.8172854354179337e+00, -4.2123750116234504e+00, -3.2104045959319141e+00, 0.0000000000000000e+00, -3.1946252316137058e+00, -3.8099321520192873e+00, 4.8712944299290760e-02, 0.0000000000000000e+00, -6.1123352881667969e+00, -2.8249478230573231e+00,
-1.2363219286457627e+00, 0.0000000000000000e+00, 3.8172854354179337e+00, 4.2123750116234504e+00, -3.2104045959319141e+00, 0.0000000000000000e+00, 6.1123352881667969e+00, 2.8249478230573231e+00, -1.2363219286457627e+00, 0.0000000000000000e+00, 3.1946252316137058e+00,
3.8099321520192873e+00, 4.8712944299290760e-02, 0.0000000000000000e+00, 1.3212707871233360e+00, -3.6280404189405715e+00, 1.9062048765219717e+00, 0.0000000000000000e+00, 4.5376960126935924e+00, -2.7823488797641889e+00, 2.0506711317242523e+00, 0.0000000000000000e+00,
2.1941889144873530e+00, -5.4859913467416477e-01, 2.8699842862840113e+00, 0.0000000000000000e+00, 8.2360000000000000e+03, 1.2350000000000000e+03, 2.8080000000000001e+02, 7.9269999999999996e+01, 2.5590000000000000e+01, 8.9969999999999999e+00, 3.3190000000000000e+00,
3.6430000000000001e-01, 1.1848029579962485e+00, 2.2087420958467954e+00, 3.7331632411699647e+00, 5.6121671877500141e+00, 6.8951958275334579e+00, 5.8240951549970470e+00, 2.1966344085647300e+00, -1.0871266277536597e-02, -4.2896967016358145e-01, -8.0316657085341603e-01,
-1.3674598077680664e+00, -2.1152523937715104e+00, -2.7857129910619318e+00, -2.8945342343698295e+00, -1.8393465668046673e+00, 1.2326872957230348e+00, 9.0590000000000004e-01, 2.3459849353409776e+00, 1.2850000000000000e-01, 5.4224102193672574e-01, 1.8710000000000001e+01,
4.1330000000000000e+00, 1.2000000000000000e+00, 4.4757272131523500e+00, 4.1962787569292566e+00, 2.9880004587458688e+00, 3.8269999999999998e-01, 8.7812728226333803e-01, 1.2089999999999999e-01, 2.0797793826116898e-01, 1.0970000000000000e+00, 3.0682517054988114e+00,
3.1800000000000000e-01, 3.5137984426073676e-01, 7.6100000000000001e-01, 1.0669052186285761e+00, 3.3869999999999997e+01, 5.0949999999999998e+00, 1.1590000000000000e+00, 9.0433451868360204e-01, 1.6310045469892753e+00, 2.4049152515787453e+00, 3.2579999999999998e-01,
1.0895027586222563e+00, 1.0270000000000000e-01, 4.5834537873517578e-01, 1.4070000000000000e+00, 4.4704579516382497e+00, 3.8800000000000001e-01, 8.9335495287819022e-01, 1.0569999999999999e+00, 2.8751507053870005e+00, 3.9283299999999999e+03, 5.9388900000000001e+02,
1.2018500000000000e+02, 2.9513999999999999e+01, 1.8442200000000000e+01, 7.4757100000000003e+00, 1.9513600000000000e+00, 9.5225800000000005e-01, 6.2628000000000003e-02, 1.9544709595924911e-01, 2.8647133392758989e-01, 2.6190471400047577e-01, -1.7916282587364325e+00,
5.5382888483654202e+00, -8.5376598588928054e+00, 3.6582965262119855e+00, 1.1620533758494662e+00, 4.3612003982480184e-04, 1.1515799228178134e-01, 1.9273880074241864e-01, 1.1916088405278458e-01, -7.4477756790617899e-01, 2.7650294257257038e+00, -4.9997093866853630e+00,
2.9763818989686723e+00, 1.3847811832453061e+00, -7.8460941083611332e-02, 2.8796800000000000e-01, 9.9316909484575389e-01, 1.3639599999999999e-01, 5.6704333470743129e-01, 7.6399999999999996e-02, 3.6714282320361952e-01, 2.1047100000000000e+02, 1.6141400000000001e+01,
9.8253000000000004e+00, 2.7526700000000002e+00, 1.4214800000000001e+00, 7.1624600000000005e-01, 3.2020500000000002e-01, 1.3508800000000001e-01, 5.5129999999999998e-02, 6.1741707840400217e-01, 7.5419706251802783e+00, -1.4054534207368150e+01, 5.0028472108871673e+00,
2.2671763998137116e+00, 3.2024468177732668e-01, 8.4106078513693713e-03, 6.6659115857283429e-05, -3.8966318479955603e-07, -2.3854751269840505e-01, -2.0539493937326574e+00, 4.0933630671900234e+00, -1.8063044732711104e+00, -8.3385682701422426e-01, -1.0278709223691394e-01,
2.5178559489422342e-01, 1.3579298417804664e-01, 1.8574698890638713e-02, 4.3319999999999997e-01, 1.0252858235111464e+00, 7.3719999999999994e-02, 1.1206398210747678e-01, 1.3577500000000001e+02, 3.8774600000000000e+01, 1.3492200000000000e+01, 5.0832699999999997e+00,
2.7895799999999999e+00, 1.4615899999999999e+00, 7.4084499999999998e-01, 5.6516498133058448e+00, 4.9964128513970758e+00, -2.9757646867148213e+00, 5.4498342264143833e+00, 5.2857127512001547e+00, 2.0548519457143102e+00, 4.2419761361097486e-01, 3.5313000000000000e-01,
4.2209962009884061e-01, 1.3930000000000001e-01, 8.2878873561841732e-02, 3.2440000000000002e-01, 1.5665427974203575e-01, 1.6330864999999999e+01, 8.5565420000000003e+00, 2.8107158099999998e+02, 6.1716603999999997e+01, 1.4470337000000001e+01, 1.3816193999999999e+01,
8.4249240000000007e+00, 8.0927279999999993e+00, 6.7457380000000001e+01, 1.3493350300000000e+02, 1.4716343999999999e+01, 2.9518512000000001e+01, 1.5146319000000000e+01, 1.4886331000000000e+01, 5.9082670000000004e+00, 5.5943220000000000e+00, 5.3143465999999997e+01,
3.5447814999999999e+01, 9.1792230000000004e+00, 1.3240252999999999e+01, 1.4449294999999999e+01, 1.4444978000000001e+01, -2.0296137999999999e+01, -1.5366801000000001e+01]
;
let ecpbas = vec![
[ 0, 0, 2, 2, 0, 236, 238, 0],
[ 0, 1, 4, 2, 0, 240, 244, 0],
[ 0, 2, 4, 2, 0, 248, 252, 0],
[ 0, 3, 2, 2, 0, 256, 258, 0],
[ 1, 0, 2, 2, 0, 236, 238, 0],
[ 1, 1, 4, 2, 0, 240, 244, 0],
[ 1, 2, 4, 2, 0, 248, 252, 0],
[ 1, 3, 2, 2, 0, 256, 258, 0],
];
CInt { atm, bas, ecpbas, env, cint_type: Spheric }
}
#[rustfmt::skip]
pub fn init_c10h22_def2_qzvp() -> CInt {
let atm = vec![
[ 6, 20, 1, 23, 0, 0],
[ 6, 24, 1, 27, 0, 0],
[ 6, 28, 1, 31, 0, 0],
[ 6, 32, 1, 35, 0, 0],
[ 6, 36, 1, 39, 0, 0],
[ 6, 40, 1, 43, 0, 0],
[ 6, 44, 1, 47, 0, 0],
[ 6, 48, 1, 51, 0, 0],
[ 6, 52, 1, 55, 0, 0],
[ 6, 56, 1, 59, 0, 0],
[ 6, 60, 1, 63, 0, 0],
[ 6, 64, 1, 67, 0, 0],
[ 1, 68, 1, 71, 0, 0],
[ 1, 72, 1, 75, 0, 0],
[ 1, 76, 1, 79, 0, 0],
[ 1, 80, 1, 83, 0, 0],
[ 1, 84, 1, 87, 0, 0],
[ 1, 88, 1, 91, 0, 0],
[ 1, 92, 1, 95, 0, 0],
[ 1, 96, 1, 99, 0, 0],
[ 1, 100, 1, 103, 0, 0],
[ 1, 104, 1, 107, 0, 0],
[ 1, 108, 1, 111, 0, 0],
[ 1, 112, 1, 115, 0, 0],
[ 1, 116, 1, 119, 0, 0],
[ 1, 120, 1, 123, 0, 0],
[ 1, 124, 1, 127, 0, 0],
[ 1, 128, 1, 131, 0, 0],
[ 1, 132, 1, 135, 0, 0],
[ 1, 136, 1, 139, 0, 0],
[ 1, 140, 1, 143, 0, 0],
[ 1, 144, 1, 147, 0, 0],
[ 1, 148, 1, 151, 0, 0],
[ 1, 152, 1, 155, 0, 0],
[ 1, 156, 1, 159, 0, 0],
[ 1, 160, 1, 163, 0, 0],
[ 1, 164, 1, 167, 0, 0],
[ 1, 168, 1, 171, 0, 0],
];
let bas = vec![
[ 0, 0, 8, 1, 0, 172, 180, 0],
[ 0, 0, 2, 1, 0, 188, 190, 0],
[ 0, 0, 1, 1, 0, 192, 193, 0],
[ 0, 0, 1, 1, 0, 194, 195, 0],
[ 0, 0, 1, 1, 0, 196, 197, 0],
[ 0, 0, 1, 1, 0, 198, 199, 0],
[ 0, 0, 1, 1, 0, 200, 201, 0],
[ 0, 1, 5, 1, 0, 202, 207, 0],
[ 0, 1, 1, 1, 0, 212, 213, 0],
[ 0, 1, 1, 1, 0, 214, 215, 0],
[ 0, 1, 1, 1, 0, 216, 217, 0],
[ 0, 2, 1, 1, 0, 218, 219, 0],
[ 0, 2, 1, 1, 0, 220, 221, 0],
[ 0, 2, 1, 1, 0, 222, 223, 0],
[ 0, 3, 1, 1, 0, 224, 225, 0],
[ 0, 3, 1, 1, 0, 226, 227, 0],
[ 0, 4, 1, 1, 0, 228, 229, 0],
[ 1, 0, 8, 1, 0, 172, 180, 0],
[ 1, 0, 2, 1, 0, 188, 190, 0],
[ 1, 0, 1, 1, 0, 192, 193, 0],
[ 1, 0, 1, 1, 0, 194, 195, 0],
[ 1, 0, 1, 1, 0, 196, 197, 0],
[ 1, 0, 1, 1, 0, 198, 199, 0],
[ 1, 0, 1, 1, 0, 200, 201, 0],
[ 1, 1, 5, 1, 0, 202, 207, 0],
[ 1, 1, 1, 1, 0, 212, 213, 0],
[ 1, 1, 1, 1, 0, 214, 215, 0],
[ 1, 1, 1, 1, 0, 216, 217, 0],
[ 1, 2, 1, 1, 0, 218, 219, 0],
[ 1, 2, 1, 1, 0, 220, 221, 0],
[ 1, 2, 1, 1, 0, 222, 223, 0],
[ 1, 3, 1, 1, 0, 224, 225, 0],
[ 1, 3, 1, 1, 0, 226, 227, 0],
[ 1, 4, 1, 1, 0, 228, 229, 0],
[ 2, 0, 8, 1, 0, 172, 180, 0],
[ 2, 0, 2, 1, 0, 188, 190, 0],
[ 2, 0, 1, 1, 0, 192, 193, 0],
[ 2, 0, 1, 1, 0, 194, 195, 0],
[ 2, 0, 1, 1, 0, 196, 197, 0],
[ 2, 0, 1, 1, 0, 198, 199, 0],
[ 2, 0, 1, 1, 0, 200, 201, 0],
[ 2, 1, 5, 1, 0, 202, 207, 0],
[ 2, 1, 1, 1, 0, 212, 213, 0],
[ 2, 1, 1, 1, 0, 214, 215, 0],
[ 2, 1, 1, 1, 0, 216, 217, 0],
[ 2, 2, 1, 1, 0, 218, 219, 0],
[ 2, 2, 1, 1, 0, 220, 221, 0],
[ 2, 2, 1, 1, 0, 222, 223, 0],
[ 2, 3, 1, 1, 0, 224, 225, 0],
[ 2, 3, 1, 1, 0, 226, 227, 0],
[ 2, 4, 1, 1, 0, 228, 229, 0],
[ 3, 0, 8, 1, 0, 172, 180, 0],
[ 3, 0, 2, 1, 0, 188, 190, 0],
[ 3, 0, 1, 1, 0, 192, 193, 0],
[ 3, 0, 1, 1, 0, 194, 195, 0],
[ 3, 0, 1, 1, 0, 196, 197, 0],
[ 3, 0, 1, 1, 0, 198, 199, 0],
[ 3, 0, 1, 1, 0, 200, 201, 0],
[ 3, 1, 5, 1, 0, 202, 207, 0],
[ 3, 1, 1, 1, 0, 212, 213, 0],
[ 3, 1, 1, 1, 0, 214, 215, 0],
[ 3, 1, 1, 1, 0, 216, 217, 0],
[ 3, 2, 1, 1, 0, 218, 219, 0],
[ 3, 2, 1, 1, 0, 220, 221, 0],
[ 3, 2, 1, 1, 0, 222, 223, 0],
[ 3, 3, 1, 1, 0, 224, 225, 0],
[ 3, 3, 1, 1, 0, 226, 227, 0],
[ 3, 4, 1, 1, 0, 228, 229, 0],
[ 4, 0, 8, 1, 0, 172, 180, 0],
[ 4, 0, 2, 1, 0, 188, 190, 0],
[ 4, 0, 1, 1, 0, 192, 193, 0],
[ 4, 0, 1, 1, 0, 194, 195, 0],
[ 4, 0, 1, 1, 0, 196, 197, 0],
[ 4, 0, 1, 1, 0, 198, 199, 0],
[ 4, 0, 1, 1, 0, 200, 201, 0],
[ 4, 1, 5, 1, 0, 202, 207, 0],
[ 4, 1, 1, 1, 0, 212, 213, 0],
[ 4, 1, 1, 1, 0, 214, 215, 0],
[ 4, 1, 1, 1, 0, 216, 217, 0],
[ 4, 2, 1, 1, 0, 218, 219, 0],
[ 4, 2, 1, 1, 0, 220, 221, 0],
[ 4, 2, 1, 1, 0, 222, 223, 0],
[ 4, 3, 1, 1, 0, 224, 225, 0],
[ 4, 3, 1, 1, 0, 226, 227, 0],
[ 4, 4, 1, 1, 0, 228, 229, 0],
[ 5, 0, 8, 1, 0, 172, 180, 0],
[ 5, 0, 2, 1, 0, 188, 190, 0],
[ 5, 0, 1, 1, 0, 192, 193, 0],
[ 5, 0, 1, 1, 0, 194, 195, 0],
[ 5, 0, 1, 1, 0, 196, 197, 0],
[ 5, 0, 1, 1, 0, 198, 199, 0],
[ 5, 0, 1, 1, 0, 200, 201, 0],
[ 5, 1, 5, 1, 0, 202, 207, 0],
[ 5, 1, 1, 1, 0, 212, 213, 0],
[ 5, 1, 1, 1, 0, 214, 215, 0],
[ 5, 1, 1, 1, 0, 216, 217, 0],
[ 5, 2, 1, 1, 0, 218, 219, 0],
[ 5, 2, 1, 1, 0, 220, 221, 0],
[ 5, 2, 1, 1, 0, 222, 223, 0],
[ 5, 3, 1, 1, 0, 224, 225, 0],
[ 5, 3, 1, 1, 0, 226, 227, 0],
[ 5, 4, 1, 1, 0, 228, 229, 0],
[ 6, 0, 8, 1, 0, 172, 180, 0],
[ 6, 0, 2, 1, 0, 188, 190, 0],
[ 6, 0, 1, 1, 0, 192, 193, 0],
[ 6, 0, 1, 1, 0, 194, 195, 0],
[ 6, 0, 1, 1, 0, 196, 197, 0],
[ 6, 0, 1, 1, 0, 198, 199, 0],
[ 6, 0, 1, 1, 0, 200, 201, 0],
[ 6, 1, 5, 1, 0, 202, 207, 0],
[ 6, 1, 1, 1, 0, 212, 213, 0],
[ 6, 1, 1, 1, 0, 214, 215, 0],
[ 6, 1, 1, 1, 0, 216, 217, 0],
[ 6, 2, 1, 1, 0, 218, 219, 0],
[ 6, 2, 1, 1, 0, 220, 221, 0],
[ 6, 2, 1, 1, 0, 222, 223, 0],
[ 6, 3, 1, 1, 0, 224, 225, 0],
[ 6, 3, 1, 1, 0, 226, 227, 0],
[ 6, 4, 1, 1, 0, 228, 229, 0],
[ 7, 0, 8, 1, 0, 172, 180, 0],
[ 7, 0, 2, 1, 0, 188, 190, 0],
[ 7, 0, 1, 1, 0, 192, 193, 0],
[ 7, 0, 1, 1, 0, 194, 195, 0],
[ 7, 0, 1, 1, 0, 196, 197, 0],
[ 7, 0, 1, 1, 0, 198, 199, 0],
[ 7, 0, 1, 1, 0, 200, 201, 0],
[ 7, 1, 5, 1, 0, 202, 207, 0],
[ 7, 1, 1, 1, 0, 212, 213, 0],
[ 7, 1, 1, 1, 0, 214, 215, 0],
[ 7, 1, 1, 1, 0, 216, 217, 0],
[ 7, 2, 1, 1, 0, 218, 219, 0],
[ 7, 2, 1, 1, 0, 220, 221, 0],
[ 7, 2, 1, 1, 0, 222, 223, 0],
[ 7, 3, 1, 1, 0, 224, 225, 0],
[ 7, 3, 1, 1, 0, 226, 227, 0],
[ 7, 4, 1, 1, 0, 228, 229, 0],
[ 8, 0, 8, 1, 0, 172, 180, 0],
[ 8, 0, 2, 1, 0, 188, 190, 0],
[ 8, 0, 1, 1, 0, 192, 193, 0],
[ 8, 0, 1, 1, 0, 194, 195, 0],
[ 8, 0, 1, 1, 0, 196, 197, 0],
[ 8, 0, 1, 1, 0, 198, 199, 0],
[ 8, 0, 1, 1, 0, 200, 201, 0],
[ 8, 1, 5, 1, 0, 202, 207, 0],
[ 8, 1, 1, 1, 0, 212, 213, 0],
[ 8, 1, 1, 1, 0, 214, 215, 0],
[ 8, 1, 1, 1, 0, 216, 217, 0],
[ 8, 2, 1, 1, 0, 218, 219, 0],
[ 8, 2, 1, 1, 0, 220, 221, 0],
[ 8, 2, 1, 1, 0, 222, 223, 0],
[ 8, 3, 1, 1, 0, 224, 225, 0],
[ 8, 3, 1, 1, 0, 226, 227, 0],
[ 8, 4, 1, 1, 0, 228, 229, 0],
[ 9, 0, 8, 1, 0, 172, 180, 0],
[ 9, 0, 2, 1, 0, 188, 190, 0],
[ 9, 0, 1, 1, 0, 192, 193, 0],
[ 9, 0, 1, 1, 0, 194, 195, 0],
[ 9, 0, 1, 1, 0, 196, 197, 0],
[ 9, 0, 1, 1, 0, 198, 199, 0],
[ 9, 0, 1, 1, 0, 200, 201, 0],
[ 9, 1, 5, 1, 0, 202, 207, 0],
[ 9, 1, 1, 1, 0, 212, 213, 0],
[ 9, 1, 1, 1, 0, 214, 215, 0],
[ 9, 1, 1, 1, 0, 216, 217, 0],
[ 9, 2, 1, 1, 0, 218, 219, 0],
[ 9, 2, 1, 1, 0, 220, 221, 0],
[ 9, 2, 1, 1, 0, 222, 223, 0],
[ 9, 3, 1, 1, 0, 224, 225, 0],
[ 9, 3, 1, 1, 0, 226, 227, 0],
[ 9, 4, 1, 1, 0, 228, 229, 0],
[ 10, 0, 8, 1, 0, 172, 180, 0],
[ 10, 0, 2, 1, 0, 188, 190, 0],
[ 10, 0, 1, 1, 0, 192, 193, 0],
[ 10, 0, 1, 1, 0, 194, 195, 0],
[ 10, 0, 1, 1, 0, 196, 197, 0],
[ 10, 0, 1, 1, 0, 198, 199, 0],
[ 10, 0, 1, 1, 0, 200, 201, 0],
[ 10, 1, 5, 1, 0, 202, 207, 0],
[ 10, 1, 1, 1, 0, 212, 213, 0],
[ 10, 1, 1, 1, 0, 214, 215, 0],
[ 10, 1, 1, 1, 0, 216, 217, 0],
[ 10, 2, 1, 1, 0, 218, 219, 0],
[ 10, 2, 1, 1, 0, 220, 221, 0],
[ 10, 2, 1, 1, 0, 222, 223, 0],
[ 10, 3, 1, 1, 0, 224, 225, 0],
[ 10, 3, 1, 1, 0, 226, 227, 0],
[ 10, 4, 1, 1, 0, 228, 229, 0],
[ 11, 0, 8, 1, 0, 172, 180, 0],
[ 11, 0, 2, 1, 0, 188, 190, 0],
[ 11, 0, 1, 1, 0, 192, 193, 0],
[ 11, 0, 1, 1, 0, 194, 195, 0],
[ 11, 0, 1, 1, 0, 196, 197, 0],
[ 11, 0, 1, 1, 0, 198, 199, 0],
[ 11, 0, 1, 1, 0, 200, 201, 0],
[ 11, 1, 5, 1, 0, 202, 207, 0],
[ 11, 1, 1, 1, 0, 212, 213, 0],
[ 11, 1, 1, 1, 0, 214, 215, 0],
[ 11, 1, 1, 1, 0, 216, 217, 0],
[ 11, 2, 1, 1, 0, 218, 219, 0],
[ 11, 2, 1, 1, 0, 220, 221, 0],
[ 11, 2, 1, 1, 0, 222, 223, 0],
[ 11, 3, 1, 1, 0, 224, 225, 0],
[ 11, 3, 1, 1, 0, 226, 227, 0],
[ 11, 4, 1, 1, 0, 228, 229, 0],
[ 12, 0, 4, 1, 0, 230, 234, 0],
[ 12, 0, 1, 1, 0, 238, 239, 0],
[ 12, 0, 1, 1, 0, 240, 241, 0],
[ 12, 0, 1, 1, 0, 242, 243, 0],
[ 12, 1, 1, 1, 0, 244, 245, 0],
[ 12, 1, 1, 1, 0, 246, 247, 0],
[ 12, 1, 1, 1, 0, 248, 249, 0],
[ 12, 2, 1, 1, 0, 250, 251, 0],
[ 12, 2, 1, 1, 0, 252, 253, 0],
[ 12, 3, 1, 1, 0, 254, 255, 0],
[ 13, 0, 4, 1, 0, 230, 234, 0],
[ 13, 0, 1, 1, 0, 238, 239, 0],
[ 13, 0, 1, 1, 0, 240, 241, 0],
[ 13, 0, 1, 1, 0, 242, 243, 0],
[ 13, 1, 1, 1, 0, 244, 245, 0],
[ 13, 1, 1, 1, 0, 246, 247, 0],
[ 13, 1, 1, 1, 0, 248, 249, 0],
[ 13, 2, 1, 1, 0, 250, 251, 0],
[ 13, 2, 1, 1, 0, 252, 253, 0],
[ 13, 3, 1, 1, 0, 254, 255, 0],
[ 14, 0, 4, 1, 0, 230, 234, 0],
[ 14, 0, 1, 1, 0, 238, 239, 0],
[ 14, 0, 1, 1, 0, 240, 241, 0],
[ 14, 0, 1, 1, 0, 242, 243, 0],
[ 14, 1, 1, 1, 0, 244, 245, 0],
[ 14, 1, 1, 1, 0, 246, 247, 0],
[ 14, 1, 1, 1, 0, 248, 249, 0],
[ 14, 2, 1, 1, 0, 250, 251, 0],
[ 14, 2, 1, 1, 0, 252, 253, 0],
[ 14, 3, 1, 1, 0, 254, 255, 0],
[ 15, 0, 4, 1, 0, 230, 234, 0],
[ 15, 0, 1, 1, 0, 238, 239, 0],
[ 15, 0, 1, 1, 0, 240, 241, 0],
[ 15, 0, 1, 1, 0, 242, 243, 0],
[ 15, 1, 1, 1, 0, 244, 245, 0],
[ 15, 1, 1, 1, 0, 246, 247, 0],
[ 15, 1, 1, 1, 0, 248, 249, 0],
[ 15, 2, 1, 1, 0, 250, 251, 0],
[ 15, 2, 1, 1, 0, 252, 253, 0],
[ 15, 3, 1, 1, 0, 254, 255, 0],
[ 16, 0, 4, 1, 0, 230, 234, 0],
[ 16, 0, 1, 1, 0, 238, 239, 0],
[ 16, 0, 1, 1, 0, 240, 241, 0],
[ 16, 0, 1, 1, 0, 242, 243, 0],
[ 16, 1, 1, 1, 0, 244, 245, 0],
[ 16, 1, 1, 1, 0, 246, 247, 0],
[ 16, 1, 1, 1, 0, 248, 249, 0],
[ 16, 2, 1, 1, 0, 250, 251, 0],
[ 16, 2, 1, 1, 0, 252, 253, 0],
[ 16, 3, 1, 1, 0, 254, 255, 0],
[ 17, 0, 4, 1, 0, 230, 234, 0],
[ 17, 0, 1, 1, 0, 238, 239, 0],
[ 17, 0, 1, 1, 0, 240, 241, 0],
[ 17, 0, 1, 1, 0, 242, 243, 0],
[ 17, 1, 1, 1, 0, 244, 245, 0],
[ 17, 1, 1, 1, 0, 246, 247, 0],
[ 17, 1, 1, 1, 0, 248, 249, 0],
[ 17, 2, 1, 1, 0, 250, 251, 0],
[ 17, 2, 1, 1, 0, 252, 253, 0],
[ 17, 3, 1, 1, 0, 254, 255, 0],
[ 18, 0, 4, 1, 0, 230, 234, 0],
[ 18, 0, 1, 1, 0, 238, 239, 0],
[ 18, 0, 1, 1, 0, 240, 241, 0],
[ 18, 0, 1, 1, 0, 242, 243, 0],
[ 18, 1, 1, 1, 0, 244, 245, 0],
[ 18, 1, 1, 1, 0, 246, 247, 0],
[ 18, 1, 1, 1, 0, 248, 249, 0],
[ 18, 2, 1, 1, 0, 250, 251, 0],
[ 18, 2, 1, 1, 0, 252, 253, 0],
[ 18, 3, 1, 1, 0, 254, 255, 0],
[ 19, 0, 4, 1, 0, 230, 234, 0],
[ 19, 0, 1, 1, 0, 238, 239, 0],
[ 19, 0, 1, 1, 0, 240, 241, 0],
[ 19, 0, 1, 1, 0, 242, 243, 0],
[ 19, 1, 1, 1, 0, 244, 245, 0],
[ 19, 1, 1, 1, 0, 246, 247, 0],
[ 19, 1, 1, 1, 0, 248, 249, 0],
[ 19, 2, 1, 1, 0, 250, 251, 0],
[ 19, 2, 1, 1, 0, 252, 253, 0],
[ 19, 3, 1, 1, 0, 254, 255, 0],
[ 20, 0, 4, 1, 0, 230, 234, 0],
[ 20, 0, 1, 1, 0, 238, 239, 0],
[ 20, 0, 1, 1, 0, 240, 241, 0],
[ 20, 0, 1, 1, 0, 242, 243, 0],
[ 20, 1, 1, 1, 0, 244, 245, 0],
[ 20, 1, 1, 1, 0, 246, 247, 0],
[ 20, 1, 1, 1, 0, 248, 249, 0],
[ 20, 2, 1, 1, 0, 250, 251, 0],
[ 20, 2, 1, 1, 0, 252, 253, 0],
[ 20, 3, 1, 1, 0, 254, 255, 0],
[ 21, 0, 4, 1, 0, 230, 234, 0],
[ 21, 0, 1, 1, 0, 238, 239, 0],
[ 21, 0, 1, 1, 0, 240, 241, 0],
[ 21, 0, 1, 1, 0, 242, 243, 0],
[ 21, 1, 1, 1, 0, 244, 245, 0],
[ 21, 1, 1, 1, 0, 246, 247, 0],
[ 21, 1, 1, 1, 0, 248, 249, 0],
[ 21, 2, 1, 1, 0, 250, 251, 0],
[ 21, 2, 1, 1, 0, 252, 253, 0],
[ 21, 3, 1, 1, 0, 254, 255, 0],
[ 22, 0, 4, 1, 0, 230, 234, 0],
[ 22, 0, 1, 1, 0, 238, 239, 0],
[ 22, 0, 1, 1, 0, 240, 241, 0],
[ 22, 0, 1, 1, 0, 242, 243, 0],
[ 22, 1, 1, 1, 0, 244, 245, 0],
[ 22, 1, 1, 1, 0, 246, 247, 0],
[ 22, 1, 1, 1, 0, 248, 249, 0],
[ 22, 2, 1, 1, 0, 250, 251, 0],
[ 22, 2, 1, 1, 0, 252, 253, 0],
[ 22, 3, 1, 1, 0, 254, 255, 0],
[ 23, 0, 4, 1, 0, 230, 234, 0],
[ 23, 0, 1, 1, 0, 238, 239, 0],
[ 23, 0, 1, 1, 0, 240, 241, 0],
[ 23, 0, 1, 1, 0, 242, 243, 0],
[ 23, 1, 1, 1, 0, 244, 245, 0],
[ 23, 1, 1, 1, 0, 246, 247, 0],
[ 23, 1, 1, 1, 0, 248, 249, 0],
[ 23, 2, 1, 1, 0, 250, 251, 0],
[ 23, 2, 1, 1, 0, 252, 253, 0],
[ 23, 3, 1, 1, 0, 254, 255, 0],
[ 24, 0, 4, 1, 0, 230, 234, 0],
[ 24, 0, 1, 1, 0, 238, 239, 0],
[ 24, 0, 1, 1, 0, 240, 241, 0],
[ 24, 0, 1, 1, 0, 242, 243, 0],
[ 24, 1, 1, 1, 0, 244, 245, 0],
[ 24, 1, 1, 1, 0, 246, 247, 0],
[ 24, 1, 1, 1, 0, 248, 249, 0],
[ 24, 2, 1, 1, 0, 250, 251, 0],
[ 24, 2, 1, 1, 0, 252, 253, 0],
[ 24, 3, 1, 1, 0, 254, 255, 0],
[ 25, 0, 4, 1, 0, 230, 234, 0],
[ 25, 0, 1, 1, 0, 238, 239, 0],
[ 25, 0, 1, 1, 0, 240, 241, 0],
[ 25, 0, 1, 1, 0, 242, 243, 0],
[ 25, 1, 1, 1, 0, 244, 245, 0],
[ 25, 1, 1, 1, 0, 246, 247, 0],
[ 25, 1, 1, 1, 0, 248, 249, 0],
[ 25, 2, 1, 1, 0, 250, 251, 0],
[ 25, 2, 1, 1, 0, 252, 253, 0],
[ 25, 3, 1, 1, 0, 254, 255, 0],
[ 26, 0, 4, 1, 0, 230, 234, 0],
[ 26, 0, 1, 1, 0, 238, 239, 0],
[ 26, 0, 1, 1, 0, 240, 241, 0],
[ 26, 0, 1, 1, 0, 242, 243, 0],
[ 26, 1, 1, 1, 0, 244, 245, 0],
[ 26, 1, 1, 1, 0, 246, 247, 0],
[ 26, 1, 1, 1, 0, 248, 249, 0],
[ 26, 2, 1, 1, 0, 250, 251, 0],
[ 26, 2, 1, 1, 0, 252, 253, 0],
[ 26, 3, 1, 1, 0, 254, 255, 0],
[ 27, 0, 4, 1, 0, 230, 234, 0],
[ 27, 0, 1, 1, 0, 238, 239, 0],
[ 27, 0, 1, 1, 0, 240, 241, 0],
[ 27, 0, 1, 1, 0, 242, 243, 0],
[ 27, 1, 1, 1, 0, 244, 245, 0],
[ 27, 1, 1, 1, 0, 246, 247, 0],
[ 27, 1, 1, 1, 0, 248, 249, 0],
[ 27, 2, 1, 1, 0, 250, 251, 0],
[ 27, 2, 1, 1, 0, 252, 253, 0],
[ 27, 3, 1, 1, 0, 254, 255, 0],
[ 28, 0, 4, 1, 0, 230, 234, 0],
[ 28, 0, 1, 1, 0, 238, 239, 0],
[ 28, 0, 1, 1, 0, 240, 241, 0],
[ 28, 0, 1, 1, 0, 242, 243, 0],
[ 28, 1, 1, 1, 0, 244, 245, 0],
[ 28, 1, 1, 1, 0, 246, 247, 0],
[ 28, 1, 1, 1, 0, 248, 249, 0],
[ 28, 2, 1, 1, 0, 250, 251, 0],
[ 28, 2, 1, 1, 0, 252, 253, 0],
[ 28, 3, 1, 1, 0, 254, 255, 0],
[ 29, 0, 4, 1, 0, 230, 234, 0],
[ 29, 0, 1, 1, 0, 238, 239, 0],
[ 29, 0, 1, 1, 0, 240, 241, 0],
[ 29, 0, 1, 1, 0, 242, 243, 0],
[ 29, 1, 1, 1, 0, 244, 245, 0],
[ 29, 1, 1, 1, 0, 246, 247, 0],
[ 29, 1, 1, 1, 0, 248, 249, 0],
[ 29, 2, 1, 1, 0, 250, 251, 0],
[ 29, 2, 1, 1, 0, 252, 253, 0],
[ 29, 3, 1, 1, 0, 254, 255, 0],
[ 30, 0, 4, 1, 0, 230, 234, 0],
[ 30, 0, 1, 1, 0, 238, 239, 0],
[ 30, 0, 1, 1, 0, 240, 241, 0],
[ 30, 0, 1, 1, 0, 242, 243, 0],
[ 30, 1, 1, 1, 0, 244, 245, 0],
[ 30, 1, 1, 1, 0, 246, 247, 0],
[ 30, 1, 1, 1, 0, 248, 249, 0],
[ 30, 2, 1, 1, 0, 250, 251, 0],
[ 30, 2, 1, 1, 0, 252, 253, 0],
[ 30, 3, 1, 1, 0, 254, 255, 0],
[ 31, 0, 4, 1, 0, 230, 234, 0],
[ 31, 0, 1, 1, 0, 238, 239, 0],
[ 31, 0, 1, 1, 0, 240, 241, 0],
[ 31, 0, 1, 1, 0, 242, 243, 0],
[ 31, 1, 1, 1, 0, 244, 245, 0],
[ 31, 1, 1, 1, 0, 246, 247, 0],
[ 31, 1, 1, 1, 0, 248, 249, 0],
[ 31, 2, 1, 1, 0, 250, 251, 0],
[ 31, 2, 1, 1, 0, 252, 253, 0],
[ 31, 3, 1, 1, 0, 254, 255, 0],
[ 32, 0, 4, 1, 0, 230, 234, 0],
[ 32, 0, 1, 1, 0, 238, 239, 0],
[ 32, 0, 1, 1, 0, 240, 241, 0],
[ 32, 0, 1, 1, 0, 242, 243, 0],
[ 32, 1, 1, 1, 0, 244, 245, 0],
[ 32, 1, 1, 1, 0, 246, 247, 0],
[ 32, 1, 1, 1, 0, 248, 249, 0],
[ 32, 2, 1, 1, 0, 250, 251, 0],
[ 32, 2, 1, 1, 0, 252, 253, 0],
[ 32, 3, 1, 1, 0, 254, 255, 0],
[ 33, 0, 4, 1, 0, 230, 234, 0],
[ 33, 0, 1, 1, 0, 238, 239, 0],
[ 33, 0, 1, 1, 0, 240, 241, 0],
[ 33, 0, 1, 1, 0, 242, 243, 0],
[ 33, 1, 1, 1, 0, 244, 245, 0],
[ 33, 1, 1, 1, 0, 246, 247, 0],
[ 33, 1, 1, 1, 0, 248, 249, 0],
[ 33, 2, 1, 1, 0, 250, 251, 0],
[ 33, 2, 1, 1, 0, 252, 253, 0],
[ 33, 3, 1, 1, 0, 254, 255, 0],
[ 34, 0, 4, 1, 0, 230, 234, 0],
[ 34, 0, 1, 1, 0, 238, 239, 0],
[ 34, 0, 1, 1, 0, 240, 241, 0],
[ 34, 0, 1, 1, 0, 242, 243, 0],
[ 34, 1, 1, 1, 0, 244, 245, 0],
[ 34, 1, 1, 1, 0, 246, 247, 0],
[ 34, 1, 1, 1, 0, 248, 249, 0],
[ 34, 2, 1, 1, 0, 250, 251, 0],
[ 34, 2, 1, 1, 0, 252, 253, 0],
[ 34, 3, 1, 1, 0, 254, 255, 0],
[ 35, 0, 4, 1, 0, 230, 234, 0],
[ 35, 0, 1, 1, 0, 238, 239, 0],
[ 35, 0, 1, 1, 0, 240, 241, 0],
[ 35, 0, 1, 1, 0, 242, 243, 0],
[ 35, 1, 1, 1, 0, 244, 245, 0],
[ 35, 1, 1, 1, 0, 246, 247, 0],
[ 35, 1, 1, 1, 0, 248, 249, 0],
[ 35, 2, 1, 1, 0, 250, 251, 0],
[ 35, 2, 1, 1, 0, 252, 253, 0],
[ 35, 3, 1, 1, 0, 254, 255, 0],
[ 36, 0, 4, 1, 0, 230, 234, 0],
[ 36, 0, 1, 1, 0, 238, 239, 0],
[ 36, 0, 1, 1, 0, 240, 241, 0],
[ 36, 0, 1, 1, 0, 242, 243, 0],
[ 36, 1, 1, 1, 0, 244, 245, 0],
[ 36, 1, 1, 1, 0, 246, 247, 0],
[ 36, 1, 1, 1, 0, 248, 249, 0],
[ 36, 2, 1, 1, 0, 250, 251, 0],
[ 36, 2, 1, 1, 0, 252, 253, 0],
[ 36, 3, 1, 1, 0, 254, 255, 0],
[ 37, 0, 4, 1, 0, 230, 234, 0],
[ 37, 0, 1, 1, 0, 238, 239, 0],
[ 37, 0, 1, 1, 0, 240, 241, 0],
[ 37, 0, 1, 1, 0, 242, 243, 0],
[ 37, 1, 1, 1, 0, 244, 245, 0],
[ 37, 1, 1, 1, 0, 246, 247, 0],
[ 37, 1, 1, 1, 0, 248, 249, 0],
[ 37, 2, 1, 1, 0, 250, 251, 0],
[ 37, 2, 1, 1, 0, 252, 253, 0],
[ 37, 3, 1, 1, 0, 254, 255, 0],
];
let env = vec![
0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. ,
0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 1.8819782474543452, 0.0165162063286986, 0.0550288247473346, 0. ,
4.752604511497394 , 0.0281758165172651, 0.0773275930172023, 0. , 5.768067741793675 , 1.8241337307814085, 2.0929661692620343, 0. , 8.652810259987225 , 1.8410467795962657, 2.118194013024978 , 0. ,
9.64992424961398 , 3.6397070022185374, 4.1411647266331215, 0. , 12.532682555376736 , 3.665010435026464 , 4.1728743310033245, 0. , 13.52223764050523 , 5.4627257945864525, 6.199473318770633 , 0. ,
16.4051660216192 , 5.488199302745589 , 6.230445929952255 , 0. , 17.402431189335918 , 7.282173004578939 , 8.25753624651195 , 0. , 20.28672017325957 , 7.299860841104868 , 8.282971960148597 , 0. ,
21.30377077350049 , 9.08996060438286 , 10.30229550233633 , 0. , 24.174926160858416 , 9.102867433813639 , 10.322553366391668 , 0. , 1.1795670469535116, -1.2779083944758773, -1.3962430443961416, 0. ,
1.1380497639968172, 1.9037667896705803, -0.3509032440704863, 0. , 1.130755421155996 , -0.5964542566964706, 1.8825829598142059, 0. , 5.448779615787163 , 0.5964920512189618, -1.7890793111707266, 0. ,
5.441674245558798 , -1.892749686364366 , 0.4327850770478905, 0. , 5.061177890377622 , 1.252945112370373 , 3.95608494999322 , 0. , 5.06618566460772 , 3.741752212945051 , 1.7364504386015895, 0. ,
9.365633851434412 , 2.418263624344664 , 0.2594216023802917, 0. , 9.36073946077179 , -0.0735292435068266, 2.477657716439744 , 0. , 8.93832898014776 , 3.0619799314165066, 6.000333979763967 , 0. ,
8.941087980289625 , 5.554377511627858 , 3.7832694959017448, 0. , 13.246280934534994 , 4.246157910113957 , 2.31561370125829 , 0. , 13.244032160446762 , 1.7512469941569342, 4.530202643897331 , 0. ,
12.809055001094377 , 4.880784634526642 , 8.056733948515667 , 0. , 12.810547884732783 , 7.376621516284701 , 5.843203252506382 , 0. , 17.11585422254563 , 6.070178257327892 , 4.372089259054973 , 0. ,
17.11426685260099 , 3.572546135751495 , 6.5832955919310425, 0. , 16.690684741779734 , 6.699249186934355 , 10.114853568040722 , 0. , 16.69395396797523 , 9.197637198960578 , 7.903382673507212 , 0. ,
20.993137593144482 , 7.875433624124896 , 6.421232679488343 , 0. , 20.98920696280539 , 5.381675441103857 , 8.63436653301147 , 0. , 20.60889958023667 , 8.516731081757294 , 12.167984310596925 , 0. ,
20.61377507363805 , 11.011736484020545 , 9.952828450120514 , 0. , 24.918854644315942 , 7.213065720203596 , 10.720643071792544 , 0. , 24.876959416134333 , 10.390904760317186 , 11.776036215100884 , 0. ,
24.924183671987215 , 9.721601561518732 , 8.494999231324796 , 0. , 67025.071029 , 10039.986538 , 2284.9316911 , 647.1412213 , 211.09472335 , 76.177643862 , 29.633839163 , 12.187785081 ,
0.7471021505519052, 1.3981841022312222, 2.415814446819642 , 3.925994639420973 , 5.991658824376239 , 8.40726791742929 , 10.20899717129353 , 9.752735327924498 , 53.026006299 , 15.258502776 , 4.53587603908968 , 18.115610635276983 ,
5.2403957464 , 8.750605160867707 , 2.2905022379 , 4.70395398313835 , 0.69673283006 , 1.92670280864089 , 0.27599337363 , 0.9620308866879971, 0.10739884389 , 0.4739851430283744, 105.12555082 , 24.884461066 ,
7.8637230826 , 2.8407001835 , 1.1227137335 , 2.4516440119652807, 3.169285595271547 , 3.412742357904214 , 3.17160012514598 , 2.3691934757971103, 0.46050725555 , 1.1067002013666842, 0.18937530913 , 0.3644505298959656,
0.075983791611 , 0.1163819404607389, 1.848 , 7.6428938544451 , 0.649 , 1.2244966616375543, 0.228 , 0.1962977710727941, 1.419 , 4.3348168361887485, 0.485 , 0.3871945837285787,
1.011 , 1.355141921709486 , 190.69169 , 28.605532 , 6.5095943 , 1.8412455 , 0.6926590524271122, 1.289143063363923 , 2.172449028462234 , 3.2431988251954094, 0.59853725 , 1.719227748849015 ,
0.21397624 , 0.7948573383048823, 0.080316286 , 0.38116914448455 , 2.292 , 8.227211445850084 , 0.838 , 2.339049517192346 , 0.292 , 0.6261998465440463, 2.062 , 9.258370209529902 ,
0.662 , 1.2677419676430552, 1.397 , 4.18506565393934 ]
;
CInt { atm, bas, ecpbas: vec![], env, cint_type: Spheric }
}