diff --git a/molsym/salcs/RSH_SALCs.py b/molsym/salcs/RSH_SALCs.py deleted file mode 100644 index 4bce499..0000000 --- a/molsym/salcs/RSH_SALCs.py +++ /dev/null @@ -1,241 +0,0 @@ -import psi4 -import numpy as np -from molsym.salcs.RSHoperations import generateRotations -#from RSHoperations import generateRotations -#import san_diego -from molsym.symtext import symtext, symel_generators -#from molecule import Molecule -from dataclasses import dataclass -#import IrrepMats -import molsym.symtext.irrep_mats as IrrepMats -from numpy import linalg as LA -import molsym - -np.set_printoptions(suppress=True, linewidth=12000, precision=4) - -""" -SALCs for RSH and potentially cartesian BFs. Each atom of -charge Z in the molecule must have the same basis functions. -""" - -#return a list of am associated with each atom -#in the molecule. -def get_basis(molecule, basis): - nbas_vec = [] - molecule_basis = [] - counter = 0 - for x in range(0, molecule.natom()): - atom_basis = [] - for y in range(0, basis.nshell_on_center(x)): - atom_basis.append(basis.shell(y+counter).am) - print(basis.shell(y+counter).am) - counter += basis.nshell_on_center(x) - L = 0 - for l in atom_basis: - L += 2*l + 1 - molecule_basis.append(atom_basis) - nbas_vec.append(L) - return molecule_basis, nbas_vec - - -#count the number of shells between an atom -def obstruct(atom1, atom2, nbas_vec): - if atom1 == atom2: - obstruction = 0 - else: - obstruction = 0 - - A = int(atom1 + 1) - B = int(atom2) - for x in nbas_vec[A:B]: - obstruction += x - return obstruction - -#collect parameterized rsh rotations for each symmetry operation -def rotate_em(maxam, ops): - rsh_rot_per_op = [] - for i, op in enumerate(ops): - rsh_rot_per_op.append(generateRotations(maxam, op.rrep)) - return rsh_rot_per_op - -class SALCblock(): - def __init__(self, irrep) -> None: - # Init with no SALCs - self.irrep = irrep - self.lcao = None - - def append(self, new): - if self.lcao is None: - # If no SALCs in lcao, initialize self.lcao - self.lcao = new - else: - # If lcao initialized, append to self.lcao - self.lcao = np.vstack((self.lcao, new)) - - - def addlcaonew(self, new_salc): - if not is_zeros(new_salc): - check = True - if self.lcao is None: - self.lcao = molsym.symtools.normalize(new_salc[None,:]) - else: - if self.lcao.shape[0] == 1: - rank = 1 - else: - rank = np.linalg.matrix_rank(self.lcao, tol=1e-5) - if np.linalg.matrix_rank(np.vstack((self.lcao, new_salc)),tol = 1e-5) <= rank: - check = False - if check: - S = molsym.symtools.normalize(new_salc) - self.lcao = np.vstack((self.lcao, S)) - @property - def shape(self): - if self.lcao is None: - return (0,0) - else: - return self.lcao.shape - - -def is_zeros(vec): - return np.allclose(vec, np.zeros(vec.shape), atol=1e-6) - -def normalize(B): - return B / LA.norm(B) - -def salc_irreps(ct, nbfxns): - salcs = [] - for i in ct.irreps: - salcs.append(SALCblock(i))#, np.zeros(nbfxns), [])) - return salcs -def psi4_order(nbas_vec, outers): - vec = [] - for out in outers: - for l in out: - print(f"l {l}") - if l == 0: - print("no change") - vec.append([0]) - else: - count = 0 - beeb = [x for x in range(0, l*2 + 1)] - for ind in range(0, l + 1): - squeeb = beeb[ind - count] - beeb = np.delete(beeb, ind - count) - beeb = np.insert(beeb, 2 * l - ind - count, squeeb) - count += 1 - beeb = list(beeb) - vec.append(beeb) - - #vec = np.array([item for sublist in vec for item in sublist]) - vec = [item for sublist in vec for item in sublist] - beeb = [x for x in range(0, sum(nbas_vec))] - total = 0 - PP = [] - for nbas in outers: - for n in nbas: - l = 2 * n + 1 - squeeb = beeb[total:l + total] - psi = vec[total:l + total] - pp = [squeeb[i] for i in psi] - - PP.append(pp) - total += l - doit = True - if doit: - PP = [item for sublist in PP for item in sublist] - else: - PP = [x for x in range(0, sum(nbas_vec))] - return PP -def Project(mole, mool, bset, symtext): - - seas = mole.find_SEAs() - nbfxns = psi4.core.BasisSet.nbf(bset) - outers, nbas_vec = get_basis(mool, bset) - reorder_psi4 = psi4_order(nbas_vec, outers) - maxam = psi4.core.BasisSet.max_am(bset) - g = psi4.core.BasisSet.nshell(bset) - nbf = psi4.core.BasisSet.nbf(bset) - print("Generating symmetry operations in RSH basis") - print(symtext.symels) - rotated = rotate_em(maxam, symtext.symels) - salcs = salc_irreps(symtext.chartable, nbfxns) - basis = 0 - sea_chk = [] - #loop over atom index - for atomidx, atom in enumerate(mole): - for seaidx, sea in enumerate(seas): - if atomidx in sea.subset: - if seaidx in sea_chk: - basis += nbas_vec[atomidx] - else: - sea_chk.append(seaidx) - equivatom = seas[seaidx].subset[0] - bsfxn_counter = 0 - #loop over l value in equivalent atom basis - for k, l in enumerate(outers[equivatom]): - for ml in range(0,2*l + 1): - bsfxn_counter += 1 - #loop over irreps of ctab - #grab rotation slice, 1 x 2*l + 1 shape - #broadcast car * slice - print(f"l ml {l} {ml}") - for ir, irrep in enumerate(symtext.chartable.irreps): - irrmat = getattr(IrrepMats, "irrm_" + str(symtext.pg))[irrep] - #irrmat = Irrmat[irrep] - #print("the irrmat") - #print(irrmat) - dim = np.array(irrmat[0]).shape[0] - salc = np.zeros((dim, dim, nbfxns)) - salc = projection(salc, bset, symtext, irrep, irrmat, rotated, l, ml, equivatom, basis, nbas_vec, sea) - print(f"ir {ir} {salc}") - #print(salc) - #salc = salc[:, :,reorder_psi4] - #print(salc) - chk = False - for i in range(dim): - for j in range(dim): - salcs[ir].addlcaonew(salc[j,i,:]) - #jprint("We might have added a salc") - #jprint(salcs[ir].lcao) - #salcs, chk = addlcaonew(salcs, salc, ir, irrep) - - if chk: - print(f"{irrep} {salc}") - basis += 2* l +1 - - irreps = [] - for s, salc in enumerate(salcs): - if salc.lcao is None: - irreps.append(0) - else: - irreps.append(salc.lcao.shape[0]) - for salc in salcs: - return salcs, irreps, reorder_psi4 -def projection(salc, bset, symtext, irrep, irrmat, rotated, l, ml, equivatom, basis, nbas_vec, sea): - dim = np.array(irrmat[0]).shape[0] - for op, Class in enumerate(symtext.class_map): - rotate_result = rotated[op] - atom2 = symtext.atom_map[:,op][equivatom] - if l == 0: - result = np.eye(1) - else: - result = rotate_result[l][:, ml] - result = np.squeeze(result) - - atom2 = symtext.atom_map[:,op][equivatom] - if atom2 == equivatom: - for i in range(0, dim): - for j in range(0, dim): - salc[i, j,basis:basis + (2 * l) + 1] += (irrmat[op,i,j] * result) - else: - obstruction = obstruct(equivatom, atom2, nbas_vec) - offset = obstruction + nbas_vec[equivatom] - for i in range(0, dim): - for j in range(0, dim): - salc[i,j,basis + offset:basis + offset + (2 * l) + 1] += irrmat[op,i,j]*result - - for ind, s in enumerate(salc): - s *= (symtext.chartable.irrep_dims[irrep] / symtext.order) - salc[ind] = s - return salc - diff --git a/molsym/salcs/RSHoperations.py b/molsym/salcs/RSHoperations.py deleted file mode 100644 index 761bc70..0000000 --- a/molsym/salcs/RSHoperations.py +++ /dev/null @@ -1,138 +0,0 @@ -""" -This code generates the rotation matrices for real spherical harmonics by a recursion relation -found in "Rotation Matrices for Real Spherical Harmonics. Direct Determination by Recursion." -J. Ivanic and K. Rudenberg: doi/10.1021/jp953350u -""" - -import numpy as np -import copy - -#0, 1+, 1-, 2+, 2- .... l+, l- -def generateshuffle(l): - count = 0 - beeb = [x for x in range(0, l*2 + 1)] - for ind in range(0, l + 1): - squeeb = beeb[ind - count] - beeb = np.delete(beeb, ind - count) - beeb = np.insert(beeb, 2 * l - ind - count, squeeb) - count += 1 - beeb = list(beeb) - return beeb - -def generateRotations(Lmax, rot): - Rsh = [] - rrot = adapt(rot) - Rsh.append(np.eye(3)) - l = 1 - while l < Lmax + 1: - if l == 1: - psi4 = True - #psi4 = False - if psi4: - Rsh.append(rrot) - else: - Rsh.append(rrot) - if l > 1: - R = np.zeros((2*l + 1, 2*l + 1)) - for m1 in range(-l,l + 1): - for m2 in range(-l,l + 1): - u, v, w = UWVCoefficient(l, m1, m2) - if u != 0: - u *= Ufun(l, m1, m2, rrot, Rsh) - if v != 0: - v *= Vfun(l, m1, m2, rrot, Rsh) - if w != 0: - w *= Wfun(l, m1, m2, rrot, Rsh) - R[m1 + l, m2 + l] = u + v + w - Rsh.append(R) - l += 1 - - if Lmax >= 1: - Rsh[1][[0, 1, 2]] = rot[[2, 0, 1]] - - for r, rsh in enumerate(Rsh): - if r > 1: - beeb = generateshuffle(r) - Rsh[r][[x for x in range(0, 2*r + 1)]] = Rsh[r][[beeb]] - return Rsh - -#generates u, w, and v coefficients, eq. 8.1, found in Table 1 of reference -def UWVCoefficient(l, m1, m2): - delta = bool(0 == m1) - if abs(m2) < l: - denom = (l + m2)*(l - m2) - else: - denom = (2.0*l)*(2.0*l - 1.0) - #print(f"delta denom {delta} {denom} {l} {m1}") - u = (((l + m1)*(l - m1)) / denom)**(1/2) - v = 0.5*(((1 + delta)*(l + abs(m1) -1)*(l + abs(m1)) / denom) ** (1/2))*(1 - 2*delta) - w = -0.5*(((l - abs(m1) - 1)*(l - abs(m1)) / denom) ** (1/2))*(1 - delta) - return u, v, w - -#generates function U, eq. 8.1, found in Table 2 of reference -def Ufun(l, m1, m2, rot, Rsh): - return Pfun(l, 0, m1, m2, rot, Rsh) - - -#generates function V, eq. 8.1, found in Table 2 of reference, with a sign correction (DERIVE) -def Vfun(l, m1, m2, rot, Rsh): - if m1 == 0: - V = Pfun(l, 1, 1, m2, rot, Rsh) + Pfun(l, -1, -1, m2, rot, Rsh) - elif m1 == 1: - V = np.sqrt(2)*Pfun(l, 1, 0, m2, rot, Rsh) - elif m1 == -1: - V = np.sqrt(2)*Pfun(l, -1, 0, m2, rot, Rsh) - elif m1 > 0: - V = Pfun(l, 1, m1 -1, m2, rot, Rsh) - Pfun(l, -1, -m1 + 1, m2, rot, Rsh) ##SIGN CORRECTION - else: - V = Pfun(l, 1, m1 +1, m2, rot, Rsh) + Pfun(l, -1, -m1 - 1, m2, rot, Rsh) - return V - -#generates function W, eq. 8.1, found in Table 2 of reference -def Wfun(l, m1, m2, rot, Rsh): - if m1 > 0: - W = Pfun(l, 1, m1 +1, m2, rot, Rsh) + Pfun(l, -1, -m1 -1, m2, rot, Rsh) - elif m1 < 0: - W = Pfun(l, 1, m1 -1, m2, rot, Rsh) - Pfun(l, -1, -m1 +1, m2, rot, Rsh) - return W - -#generates function P, eq. 8.1, found in Table 2 of reference -def Pfun(l, i, m1, m2, rot, Rsh): - rsh = Rsh[l - 1] - dl = len(Rsh[l - 1]) - ol = int((dl -1) / 2) - if m2 == l: - P1 = rot[i + 1, 2] * rsh[m1 + ol, l - 1 + ol] - P2 = rot[i + 1, 0] * rsh[m1 + ol, 1 - l + ol] - P = P1 - P2 - elif m2 == -l: - P1 = rot[i + 1, 2] * rsh[m1 + ol, 1 - l + ol] - P2 = rot[i + 1, 0] * rsh[m1 + ol, l - 1 + ol] - P = P1 + P2 - else: - P = rot[i + 1, 1] * rsh[m1 + ol, m2 + ol] - return P -#For l = 1, RSH and cartesians are the same, just rotate for convention -#y -> x -#z -> y -#x -> z -def adapt(rot): - rrot = np.zeros((3,3)) - rrot[0,0] = rot[1,1] - rrot[0,1] = rot[1,2] - rrot[0,2] = rot[1,0] - rrot[1,0] = rot[2,1] - rrot[1,1] = rot[2,2] - rrot[1,2] = rot[2,0] - rrot[2,0] = rot[0,1] - rrot[2,1] = rot[0,2] - rrot[2,2] = rot[0,0] - return rrot - - -def psi4_adapt(rot): - new = np.zeros((3,3)) - new[:, [0, 1, 2]] = rot[:, [2, 1, 0]] - new[[0, 1, 2], :] = new[[2, 1, 0], :] - return new - diff --git a/rhf/bdmats.py b/rhf/bdmats.py deleted file mode 100644 index 04adf67..0000000 --- a/rhf/bdmats.py +++ /dev/null @@ -1,120 +0,0 @@ -import numpy as np -from scipy.linalg import fractional_matrix_power - -class BDMatrix(): - """ - Block diagonal matrix object. - Defines functions to speed up computation by ignoring zero blocks. - Can be tempermental so be careful when using these bad boys. - Also, probably not optimized, but I'm not optimizing things in Python... - """ - def __init__(self, blocks): - #print("did we init?") - self.blocks = blocks - - def __add__(self, A): - if self.check_size(A): - B = [] - for i, block in enumerate(self.blocks): - B.append(block + A.blocks[i]) - return BDMatrix(B) - - def __sub__(self, A): - return self+(-1*A) - - def __mul__(self, n): - B = [] - for i, block in enumerate(self.blocks): - B.append(np.multiply(block,n.blocks[i])) - return BDMatrix(B) - - def __rmul__(self, n): - return self.__mul__(n) - - def sum(self): - suum = 0 - for i, block in enumerate(self.blocks): - if np.size(block) == 0: - continue - else: - suum += sum(sum(block)) - return suum - - def dot(self, A): - if self.check_size(A): - B = [] - for i, block in enumerate(self.blocks): - if block.size == 0: - B.append(block) - elif block.size == 1: - B.append(np.array([block[0]*A.blocks[i][0]])) - else: - B.append(np.dot(block, A.blocks[i])) - return BDMatrix(B) - - def transpose(self): - B = [] - for i, block in enumerate(self.blocks): - B.append(block.transpose()) - return BDMatrix(B) - - def eigh(self): - eigval = [] - eigvec = [] - for i, block in enumerate(self.blocks): - if np.size(block) < 1: - eigvec.append(np.array([])) - eigval.append(np.empty((0,))) - else: - e,v = np.linalg.eigh(block) - eigval.append(e) - eigvec.append(v) - return eigval, BDMatrix(eigvec) - - def __pow__(self, n): - B = [] - for i, block in enumerate(self.blocks): - if block.size == 0: - B.append(block) - elif block.size == 1: - B.append(np.array([block[0]**n])) - else: - B.append(fractional_matrix_power(block, n)) - return BDMatrix(B) - - def check_size(self, A): - for i,block in enumerate(self.blocks): - if np.shape(A.blocks[i])[0] != np.shape(block)[0]: - raise ValueError(": Arrays do not have same shape") - return True - - def __repr__(self): - return self.__str__() - - def __str__(self): - return str(self.blocks) - - #def sblock(self, n): - # return self.blocks[n] - - def full_mat(self): - fshape = 0 - for i, block in enumerate(self.blocks): - fshape += np.shape(block)[0] - fullmat = np.zeros((fshape,fshape)) - c = 0 - for i, block in enumerate(self.blocks): - s = np.shape(block)[0] - fullmat[c:c+s, c:c+s] = block - c += s - return fullmat -if __name__ == "__main__": - #print('lol where are we') - A = np.array([[1,2],[3,4]]) - B = np.array([[1,2,3],[4,5,6],[7,8,9]]) - C = np.array([1]) - D = np.array([]) - bdmat = BDMatrix((A,B,C)) - bdmat2 = BDMatrix((B,D,C,D,C,A,B,C)) - #print(bdmat2.full_mat()) - diff --git a/rhf/dpd.py b/rhf/dpd.py deleted file mode 100644 index 8507062..0000000 --- a/rhf/dpd.py +++ /dev/null @@ -1,141 +0,0 @@ -import numpy as np -import time -from itertools import combinations_with_replacement -#from dptable import DPTable - -""" -Python Class for handling symmetry in tensor operations - -no idea what this will look like... - -Should handle BDMatrix class - -Maybe add some attributes to BDMatrix so PyDPD can do lookups and sorts - -1st project is to symmetry adapt MP2 just like psi4 -""" - -class DPD(): - - def __init__(self, orb_idx, symtext): - #def __init__(self, tensor, orb_idx, symtext): - #print("nothing to init just yet") - #self.tensor = tensor - self.orb_idx = orb_idx - self.symtext = symtext - #maybe take MolSym symtext object - - #string could be something that would be used in np.einsums - #or lists corresponding to indices - def define(self, string): - #controls how tensors are ultimately rearranged - return TSIR_blocks - - def dp_contains(self, irrep, a, b, *args): - #print("inside dp contains") - ctab = self.symtext.chartable - #print(vars(ctab)) - a = ctab.characters[a] - b = ctab.characters[b] - #print(f"the irrep {irrep}") - #print(self.symtext.chartable) - #print(self.symtext.chartable.class_orders) - chars = a * b - for arg in args: - #print(f"arg {arg}") - chars *= ctab.characters[arg] - s = sum(chars * ctab.class_orders * irrep) - n = s // sum(ctab.class_orders) - if n > 0: - return True - return False - - def dp_contains_tsir(self, a, b, *args): - ctab = self.symtext.chartable - a = ctab.characters[a] - b = ctab.characters[b] - #print(f"characters a and b {a, b}") - chars = a * b - for arg in args: - chars *= ctab.characters[arg] - #print(f"chars {chars}") - #print(f"chars {chars * ctab.class_orders}") - s = sum(chars * ctab.class_orders * ctab.characters[0]) - #print(s) - n = s / sum(ctab.class_orders) - #print(f"n {n}") - if np.isclose(n, 0, atol = 1e-4): - #print("this should be 1") - return False - return True - #if n > 0: - # return True - #return False - - #makes sure mu * nu = tsir && rho * sigma == tsir of symm adapted tei, for fock build - def lookup_hf_ERI_J(self, tensor): - self.tensor = tensor - before = time.time() - #print("special case lookup") - self.nonzero_blocks = [] - self.i_symmetry = [] - self.k_symmetry = [] - for i in range(0, len(self.orb_idx)): - if len(self.orb_idx[i]) != 0: - for j in range(0, len(self.orb_idx)): - if len(self.orb_idx[j]) != 0: - if self.dp_contains_tsir(i, j): - for k in range(0, len(self.orb_idx)): - if len(self.orb_idx[k]) != 0: - for l in range(0, len(self.orb_idx)): - if len(self.orb_idx[l]) != 0: - if self.dp_contains_tsir(k, l): - #print(f" ijkl {i, j, k, l}") - self.i_symmetry.append(i) - self.k_symmetry.append(k) - self.nonzero_blocks.append([i, j, k, l]) - self.twod_tensor = self.indices() - #print(self.twod_tensor) - #print(beebus) - - #makes sure mu * nu = tsir && rho * sigma == tsir of symm adapted tei, for fock build - def lookup_hf_ERI_K(self, tensor): - self.tensor = tensor - before = time.time() - #print("special case lookup") - self.nonzero_blocks = [] - for i in range(0, len(self.orb_idx)): - if len(self.orb_idx[i]) != 0: - for j in range(0, len(self.orb_idx)): - if len(self.orb_idx[j]) != 0: - if self.dp_contains_tsir(i, j): - for k in range(0, len(self.orb_idx)): - if len(self.orb_idx[k]) != 0: - for l in range(0, len(self.orb_idx)): - if len(self.orb_idx[l]) != 0: - if self.dp_contains_tsir(k, l): - #print(f" ijkl {i, j, k, l}") - self.nonzero_blocks.append([i, k, j, l]) - self.twod_tensor = self.indices() - - def indices(self): - #print("inside indices") - twod_tensor = [] - tot = 0 - for block in self.nonzero_blocks: - i_idx, j_idx, k_idx, l_idx = self.orb_idx[block[0]], self.orb_idx[block[1]], self.orb_idx[block[2]], self.orb_idx[block[3]] - twod_tensor_b = np.zeros((len(i_idx) * len(j_idx), len(k_idx) * len(l_idx))) - for i, ib in enumerate(i_idx): - for j, jb in enumerate(j_idx): - for k, kb in enumerate(k_idx): - for l, lb in enumerate(l_idx): - ij = len(j_idx) * i + j - kl = len(l_idx) * k + l - #print(f"ij kl {ij, kl}") - #print(f"ijkl {i, j, k, l}") - #print(f"ijkl {ib, jb, kb, lb}") - #print(self.tensor[ib, jb, kb, lb]) - twod_tensor_b[ij,kl] = self.tensor[ib,jb,kb,lb] - twod_tensor.append(twod_tensor_b) - return twod_tensor - diff --git a/rhf/hf.py b/rhf/hf.py deleted file mode 100644 index 5b20362..0000000 --- a/rhf/hf.py +++ /dev/null @@ -1,638 +0,0 @@ -import psi4 -import numpy as np -from input import Settings -import copy -from copy import deepcopy -import molsym -from molsym.molecule import Molecule -from molsym.salcs.RSH_SALCs import Project -from bdmats import BDMatrix -from dpd import DPD -import sys -import time - -class SparseERI(): - """ - Object for creating and storing sparse ERI vectors. - Generates unique indices, reduces indices by symmetry arguments, and grabs integral values from full matrix. - """ - def __init__(self, nbfxns): - self.nbfxns = nbfxns - self.idxs = self.unique_idx() - - #def remove_asym(self, ctab:CharacterTable): - def whereitgo(self, g, orbital_idxs): - for i, idx in enumerate(orbital_idxs): - if g in idx: - return i - - def dp_contains(self, ctab, a, b, c, d): - chars = a * b * c * d - h = np.sum(ctab.class_orders) - s = sum(chars * ctab.class_orders * ctab.characters[0]) #for does it contain TSIR only, index A1 irrep - n = s / h - if n > 0: - return True - return False - - def get_ints_dummy(self, bigERI): - v = [] - for i,idx in enumerate(self.idxs): - v.append(bigERI[idx]) - self.v = v - -def get_basis(molecule, basis): - print("Inside get basis") - num = molecule.natom() - molecule_basis = [] - counter = 0 - for x in range(0, num): - atom_basis = [] - molecule_basis.append(str(molecule.symbol(x))) - for y in range(0, basis.nshell_on_center(x)): - atom_basis.append(basis.shell(y+counter).am) - print(vars(basis.shell(y+counter))) - counter += basis.nshell_on_center(x) - molecule_basis.append(atom_basis) - return molecule_basis - -def get_basis_lib(molecule, basis): - num = molecule.natom() - molecule_basis = [] - counter = 0 - for x in range(0, num): - atom_basis = [] - molecule_basis.append(str(molecule.symbol(x))) - for y in range(0, basis.nshell_on_center(x)): - atom_basis.append(basis.shell(y+counter).am) - counter += basis.nshell_on_center(x) - molecule_basis.append(atom_basis) - return molecule_basis - - -def rhf_energy(D, H, F): - """ - Calculate HF energy - """ - if isinstance(D, BDMatrix): - Df = D.full_mat() - Hf = H.full_mat() - Ff = F.full_mat() - E = sum(sum(np.multiply(Df,(Hf+Ff)))) - else: - E = sum(sum(np.multiply(D,(H+F)))) - return E - -def ERI_indicies(irreplength): - vec = [] - start = 0 - total = 0 - for a, i in enumerate(irreplength): - if i == 0: - vec.append(None) - elif a > 0: - vec.append([total + 1,total + i]) - else: - vec.append([start,i]) - total += i - start = i - return vec - -def eri_2d(ERI): - twod_eri = np.zeros((ERI.shape[0] * ERI.shape[1], ERI.shape[2] * ERI.shape[3])) - for i in range(0, ERI.shape[0]): - for j in range(0, ERI.shape[1]): - for k in range(0, ERI.shape[2]): - for l in range(0, ERI.shape[3]): - ij = ERI.shape[1] * i + j - kl = ERI.shape[3] * k + l - twod_eri[ij,kl] = ERI[i,j,k,l] - return twod_eri - -#transforms 2d arrays to 1d using compound index -def twod_oned(mat): - if len(mat) == 0: - pass - else: - oned_mat = np.zeros((mat.shape[0] * mat.shape[1])) - for i in range(0, mat.shape[0]): - for j in range(0, mat.shape[1]): - ij = mat.shape[1] * i + j - oned_mat[ij] = mat[i,j] - return oned_mat -#transforms 1d arrays to 2d using compound index -def oned_twod(mat): - root = int(np.sqrt(mat.shape[0])) - twod_mat = np.zeros((root, root)) - #lned_mat = np.zeros((mat.shape[0], mat.shape[1])) - for i in range(0, twod_mat.shape[0]): - for j in range(0, twod_mat.shape[1]): - ij = root * i + j - twod_mat[i,j] = mat[ij] - return twod_mat - -#builds fock using symmettry arguments and broadcasted tensors -def build_fock_blocky_sym(H, Dp, repacked_bigERI, repacked_bigERI_swapped, nbfxns): - oned_h = [] - oned_f = [] - oned_d = [] - for hi, h in enumerate(H.blocks): - if len(h) == 0: - oned_h.append(np.array([])) - f = np.array([]) - oned_f.append(f) - else: - oned_h.append(twod_oned(h)) - f = np.zeros((oned_h[hi].shape)) - oned_f.append(f) - for d in Dp.blocks: - if len(d) == 0: - oned_d.append(np.array([])) - else: - oned_d.append(twod_oned(d)) - - for b, block in enumerate(dpd.nonzero_blocks): - f_sym, d_sym = block[0], block[3] - oned_h_s, oned_d_s = oned_h[f_sym], oned_d[d_sym] - ji = np.einsum('pr,r->p', repacked_bigERI[b], oned_d_s) - ki = np.einsum('pr,r->p', repacked_bigERI_swapped[b], oned_d_s) - oned_f[f_sym] += 2 * ji - ki - F = [] - for z, hs in enumerate(oned_h): - oned_f[z] += hs - if len(hs) == 0: - F.append(np.array([])) - else: - F.append(oned_twod(oned_f[z])) - return BDMatrix(F) - -def build_fock_blocky(H, Dp, ERI, nbfxns): - print("inside build fock blocky") - ERI_swapped = np.swapaxes(ERI, 1,2) - Hfull = H.full_mat() - Dfull = Dp.full_mat() - print("creating vectors out of D and H") - oned_H = twod_oned(Hfull) - oned_D = twod_oned(Dfull) - twod_eri = eri_2d(ERI) - twod_eri_swapped = eri_2d(ERI_swapped) - Ji = np.einsum('pr,r->p', twod_eri, oned_D) - Ki = np.einsum('pr,r->p', twod_eri_swapped, oned_D) - oned_F = oned_H + 2 * Ji - Ki - print("unpack Fock matrix") - count = 0 - Fn = oned_twod(oned_F) - F = [] - for i, I in enumerate(Dp.blocks): - f = Fn[count:count+len(I),count:count+len(I)] - count += len(I) - F.append(f) - return BDMatrix(F) - -def build_fock_chonky(H, Dp, ERI, nbfxns): - Ji = [] - Ki = [] - Dpfull = Dp.full_mat() - Ji = np.einsum('pqrs,rs->pq', ERI, Dpfull) - Ki = np.einsum('prqs,rs->pq', ERI, Dpfull) - Fn = H.full_mat() + 2*Ji - Ki - F = [] - count = 0 - for i, I in enumerate(Dp.blocks): - f = Fn[count:count+len(I),count:count+len(I)] - count += len(I) - F.append(f) - return BDMatrix(F) - -#This is the slowest algo for using symmetry in RHF -def build_fock_sparse_sym(H, Dp, sparse_eri, nbfxns): - Fout = np.zeros(np.shape(H)) - Fout = deepcopy(H) - Ft = np.zeros((nbfxns, nbfxns)) - D = Dp.full_mat() - for z, idx in enumerate(sparse_eri.idxs): - i,j,k,l = idx - v = sparse_eri.v[z] - ij = idx2(i,j) - kl = idx2(k,l) - yij = i != j - ykl = k != l - yab = ij != kl - - Xik = 2.0 if i==k else 1.0 - Xjk = 2.0 if j==k else 1.0 - Xil = 2.0 if i==l else 1.0 - Xjl = 2.0 if j==l else 1.0 - if yij & ykl & yab: - #J - Ft[i,j] += 4.0*D[k,l]*v - Ft[k,l] += 4.0*D[i,j]*v - - # K - Ft[i,k] -= Xik*D[j,l]*v - Ft[j,k] -= Xjk*D[i,l]*v - Ft[i,l] -= Xil*D[j,k]*v - Ft[j,l] -= Xjl*D[i,k]*v - - elif ykl & yab: - # J - Ft[i,j] += 4.0*D[k,l]*v - Ft[k,l] += 2.0*D[i,j]*v - - # K - Ft[i,k] -= Xik*D[j,l]*v - Ft[i,l] -= Xil*D[j,k]*v - elif yij & yab: - # J - Ft[i,j] += 2.0*D[k,l]*v - Ft[k,l] += 4.0*D[i,j]*v - - # K - Ft[i,k] -= Xik*D[j,l]*v - Ft[j,k] -= Xjk*D[i,l]*v - - elif yij & ykl: - # Only possible if i = k and j = l - # and i < j ⇒ i < l - - # J - Ft[i,j] += 4.0*D[k,l]*v - - # K - Ft[i,k] -= D[j,l]*v - Ft[i,l] -= D[j,k]*v - Ft[j,l] -= D[i,k]*v - elif yab: - # J - Ft[i,j] += 2.0*D[k,l]*v - Ft[k,l] += 2.0*D[i,j]*v - # K - Ft[i,k] -= Xik*D[j,l]*v - else: - Ft[i,j] += 2.0*D[k,l]*v - Ft[i,k] -= D[j,l]*v - offset = 0 - for h, irrep in enumerate(Fout.blocks): - hlen = np.shape(irrep)[0] - for i in range(hlen): - irrep[i,i] += Ft[i+offset,i+offset] - for j in range(i+1,hlen): - irrep[i,j] += Ft[i+offset,j+offset] + Ft[j+offset,i+offset] - irrep[j,i] = irrep[i,j] - offset += hlen - - return Fout - -def build_D(C, eps, ndocc): - """ - Builds the density matrix. There are two paths depending on whether D is a full matrix or a block diagonal matrix. - """ - if isinstance(C, BDMatrix): - T = order_eigval(eps) - blocks = [] - for h, Cirrep in enumerate(C.blocks): - Cidxs = [] - for t in T[:ndocc]: - if t[1] == h: - Cidxs.append(t[2]) - irrep_size = np.shape(Cirrep)[0] - Dblock = np.zeros(np.shape(Cirrep)) - for m in range(irrep_size): - for n in range(irrep_size): - for cidx in Cidxs: - Dblock[m,n] += Cirrep[m,cidx]*Cirrep[n,cidx] - blocks.append(Dblock) - return BDMatrix(blocks) - - else: - Cf = C.full_mat() - Cocc = Cf[:,:ndocc] - Df = np.einsum("pi,qi->pq", Cocc, Cocc) - D = [] - sizes = [4,0,2,1] - ctr = 0 - for i in sizes: - if i == 0: - D.append(np.empty((0,))) - D.append(Df[ctr:ctr+i,ctr:ctr+i]) - ctr += i - return BDMatrix(D) - -def order_eigval(eigval): - """ - Sort the eigenvalues and eigenvectors from smallest to largest eigenvalue. - Returns a list of lists containing eigenvalue and indices relating it's postion w.r.t. our irrep conventions. - """ - B = [] - idx = 0 - for i, irrep in enumerate(eigval): - for j, e in enumerate(irrep): - B.append([e,i,j]) # i is the irrep index, j is the orbital index within irrep i, and idx is the index of the eigenvalue w.r.t. the full matrix - idx += 1 - t = sorted(B, key=lambda x: x[0]) # sort based on eigenvalue - return t - - - -def aotoso(A, salcs): - print("looping over irreps") - """ - AO->SO transformation for one electron integrals - """ - B = [] - for i, irrep in enumerate(salcs): - temp1 = np.einsum('uv,ui->iv', A, irrep.lcao, optimize='optimal') - temp = np.einsum('iv,vj->ij', temp1, irrep.lcao, optimize='optimal') - B.append(temp) - return BDMatrix(B) - -def aotoso_2(ERI, salcs): - """ - AO->SO transformation for two electron integrals - """ - first = True - for i, salc in enumerate(salcs): - if first: - s = salc.lcao - first = False - else: - if salc.lcao is None: - pass - else: - s = np.concatenate((s,salc.lcao), axis=1) - temp1 = np.einsum("PQRS,Pp,Qq->pqRS", ERI, s, s, optimize='optimal') - E = np.einsum("pqRS,Rr,Ss->pqrs", temp1, s, s, optimize='optimal') - #E = np.einsum("PQRS,Pp,Qq,Rr,Ss->pqrs", ERI, s, s, s, s, optimize='optimal') - return E - -def get_norm(i): - return 1/np.sqrt(i) - -#build antisymmetrizer, normalize overlap so diagonal is 1 -def normalize_S(S): - A = [] - normlists = [] - for i, s in enumerate(S): - over = np.zeros((len(s),len(s))) - if len(s) == 0: - A.append(np.array([])) - continue - else: - normlist = [] - for i in range(len(s)): - norm1 = get_norm(s[i,i]) - normlist.append(norm1) - for j in range(len(s)): - norm2 = get_norm(s[j,j]) - over[i,j] = s[i,j] * norm1 * norm2 - eigval, U = np.linalg.eigh(over) - Us = deepcopy(U) - for i in range(len(eigval)): - Us[:,i] = U[:,i] * 1.0/np.sqrt(eigval[i]) - - for i in range(len(eigval)): - Us[i,:] = Us[i,:] * (normlist[i]) - anti = np.dot(Us, U.T) - A.append(anti) - normlists.append(normlist) - return BDMatrix(A) - -def rhf_gwh_guess(S, T, V): - from scipy.linalg import fractional_matrix_power - #initialize empty f - F = [] - for I, X in enumerate(S.blocks): - if len(X) == 0: - F.append(np.array([])) - else: - F.append(np.zeros((len(X),len(X)))) - F = BDMatrix(F) - - gwh_k = 1.75 - dummy = 0.0 - H = T + V - - A = [] - Ct = [] - En = [] - #perform gwh guess - for i, s in enumerate(S.blocks): - if len(s) == 0: - #F.append(np.array([])) - A.append(np.array([])) - Ct.append(np.array([])) - En.append(np.array([])) - continue - else: - for fi in range(0, len(s)): - F.blocks[i][fi, fi] = H.blocks[i][fi, fi] - for fj in range(0, fi): - dummy = 0.5 * gwh_k * (H.blocks[i][fi, fi] + H.blocks[i][fj, fj]) * s[fi, fj] - F.blocks[i][fi, fj] = dummy - F.blocks[i][fj, fi] = dummy - #construct A, get intial orbital energies - A.append(fractional_matrix_power(s, -0.5)) - en_i, ct_i = np.linalg.eigh(F.blocks[i]) - Ct.append(ct_i) - En.append(en_i) - print("Initial Orbital GWH Guess") - print(En) - - A = BDMatrix(A) - Ct = BDMatrix(Ct) - Ft = A.dot(F).dot(A) - C = A.dot(Ct) - return C, A, En - -def rhf_core_guess(S, T, V): - from scipy.linalg import fractional_matrix_power - A = [] - F = T + V - Ct = [] - En = [] - for i, s in enumerate(S.blocks): - if len(s) == 0: - A.append(np.array([])) - En.append(np.array([])) - Ct.append(np.array([])) - else: - A.append(fractional_matrix_power(s, -0.5)) - en_i, ct_i = np.linalg.eigh(F.blocks[i]) - Ct.append(ct_i) - En.append(en_i) - print("Initial Orbital Core Guess") - print(En) - A = BDMatrix(A) - Ct = BDMatrix(Ct) - Ft = A.dot(F).dot(A) - C = A.dot(Ct) - return C, A, En - - -def qc(molecule): - qc_obj = { - "symbols": [molecule.symbol(x) for x in range(0, molecule.natom())] , - "geometry": molecule.geometry(), - } - return qc_obj - - -#input file and settings - -print("do the thing") -molecule = psi4.geometry(Settings['molecule']) -molecule.update_geometry() -ndocc = Settings['nalpha'] #Settings['nbeta'] -scf_max_iter = Settings['scf_max_iter'] - -schema = qc(molecule) - -mol = Molecule.from_schema(schema) -symtext = molsym.Symtext.from_molecule(mol) -mole = symtext.mol -molecule.set_geometry(psi4.core.Matrix.from_array(symtext.mol.coords)) -basis = psi4.core.BasisSet.build(molecule, 'BASIS', Settings['basis'], puream=True) -Enuc = molecule.nuclear_repulsion_energy() -ints = psi4.core.MintsHelper(basis) - -libmsym = False -if libmsym: - from libmsym_wrap import LibmsymWrapper - molecule = psi4.geometry(Settings['molecule']) - molecule.update_geometry() - molecule_basis = get_basis_lib(molecule, basis) - exec_libmsym = LibmsymWrapper(molecule, molecule_basis) - exec_libmsym.run() - salcs = exec_libmsym.salcs -else: - salcs, irreplength, reorder_psi4 = molsym.salcs.RSH_SALCs.Project(mole, molecule, basis, symtext) - -for s, salc in enumerate(salcs): - if salc.lcao is None: - salc.lcao = np.zeros((0,salcs[0].lcao.shape[0])).T - else: - salc.lcao = salc.lcao.T -orbital_idxs = [] -tot = 0 -for h, irrep in enumerate(irreplength): - h_idxs = [] - for i in range(tot, irrep + tot): - h_idxs.append(i) - orbital_idxs.append(h_idxs) - tot += irrep -S = ints.ao_overlap().np -T = ints.ao_kinetic().np -V = ints.ao_potential().np -bigERI = ints.ao_eri().np -S = aotoso(S, salcs) - -T = aotoso(T, salcs) -V = aotoso(V, salcs) -ctab = symtext.chartable -enuc = molecule.nuclear_repulsion_energy() -np.set_printoptions(threshold=sys.maxsize, linewidth=12000, precision=4) - -if Settings["guess"] == "core": - C, A, eps = rhf_core_guess(S, T, V) -elif Settings["guess"] == "gwh": - C, A, eps = rhf_gwh_guess(S, T, V) - #raise Exception("Sorry, gwh guess is not yet supported") - -D = build_D(C, eps, ndocc) -H = T + V - -bigERI = aotoso_2(bigERI, salcs) -nbfxns = psi4.core.BasisSet.nbf(basis) - -#algo = 'blocky' -algo = 'blocky_sym' -#algo = 'chonky' -#algo = 'sparse' - -if Settings["algo"] == "sparese": - ERI = SparseERI(nbfxns) - ERI.remove_asym(ctab, orbital_idxs) - ERI.get_ints_dummy(bigERI) - for i in range(0, 50): - F = build_fock_sparse_sym(H, D, ERI, nbfxns) - - F = build_fock_chonky(H, D, bigERI, nbfxns) - E = rhf_energy(D, H, F) + enuc - print(f"Symmetry Adapted RHF Energy {E}") - Fs = A.transpose().dot(F.dot(A)) - eps, Cs = Fs.eigh() - C = A.dot(Cs) - D = build_D(C, eps, ndocc) -elif algo == 'sparse': - for i in range(0, Settings["scf_max_iter"]): - - F = build_fock_chonky(H, D, bigERI, nbfxns) - - E = rhf_energy(D, H, F) + enuc - print(f"Symmetry Adapted RHF Energy {E}") - Fs = A.transpose().dot(F.dot(A)) - eps, Cs = Fs.eigh() - C = A.dot(Cs) - D = build_D(C, eps, ndocc) - print("finished") - print(E) -elif algo == 'blocky': - for i in range(0, Settings["scf_max_iter"]): - - F = build_fock_blocky(H, D, bigERI, nbfxns) - - E = rhf_energy(D, H, F) + enuc - print(f"Symmetry Adapted RHF Energy {E}") - Fs = A.transpose().dot(F.dot(A)) - eps, Cs = Fs.eigh() - C = A.dot(Cs) - D = build_D(C, eps, ndocc) - print("finished") - print(E) - -elif algo == 'blocky_sym': - - #eri repack - print("Repacking and symmetry blocking ERI") - before = time.time() - ERI_swapped = np.swapaxes(bigERI, 1,2) - dpd = DPD(orbital_idxs, symtext) - dpd.lookup_hf_ERI_J(bigERI) - #twod pre J - repacked_bigERI = dpd.twod_tensor - #twod pre K - dpd.lookup_hf_ERI_J(ERI_swapped) - repacked_bigERI_swapped = dpd.twod_tensor - now = time.time() - print(f"Finished repack {now - before:6.3f}") - print("Starting SCF Iterations") - start = time.time() - for i in range(0, Settings["scf_max_iter"]): - before = time.time() - F = build_fock_blocky_sym(H, D, repacked_bigERI, repacked_bigERI_swapped, nbfxns) - E = rhf_energy(D, H, F) + enuc - Fs = A.transpose().dot(F.dot(A)) - eps, Cs = Fs.eigh() - C = A.dot(Cs) - D = build_D(C, eps, ndocc) - now = time.time() - print(f"Iter {i} SCF energy {E} took {now - before:6.3f} seconds") - finished = time.time() - print(f"Final RHF energy {E} which took {finished - start:6.3f} seconds") - print(E) - -#compare against psi -psi4.set_options({'basis': Settings["basis"], - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'e_convergence': 1e-10, - 'reference': 'rhf', - 'guess' : 'core', - "puream": True, - "freeze_core": False}) -ndocc = Settings["nalpha"] -nbfxns = psi4.core.BasisSet.nbf(basis) -pe, wfn = psi4.energy('scf', return_wfn=True) - -print(f"Difference between us and PSI4: {abs(E-pe)}") - diff --git a/rhf/input.py b/rhf/input.py deleted file mode 100644 index a3dee20..0000000 --- a/rhf/input.py +++ /dev/null @@ -1,136 +0,0 @@ -#Settings = dict() -# -#Settings["basis"] = "cc-pvqz" -#Settings["molecule"] = """ -# noreorient -# 0 1 -# N 0.0000000 0.0000000 0.1173470 -# H 0.0000000 0.9326490 -0.2738090 -# H 0.8076980 -0.4663250 -0.2738090 -# H -0.8076980 -0.4663250 -0.2738090 -#""" -#Settings["scf_max_iter"] = 20 -#Settings["guess"] = "gwh" -#Settings["algo"] = "blocky_sym" -#Settings["nalpha"] = 5 -#Settings["nbeta"] = 5 - - -#Settings = dict() -# -#Settings["basis"] = "cc-pvdz" -#Settings["molecule"] = """ -# noreorient -# 0 1 -# units bohr -# O 2.284969 3.338035 -0.032430 -# H 4.154525 3.397180 0.022896 -# H 1.738148 4.644982 1.190138 -#""" -#Settings["guess"] = "gwh" -#Settings["algo"] = "blocky_sym" -#Settings["nalpha"] = 5 -#Settings["nbeta"] = 5 -#Settings["scf_max_iter"] = 20 - - -#Settings = dict() -# -#Settings["basis"] = "cc-pvtz" -#Settings["molecule"] = """ -# noreorient -# 0 1 -# units bohr -# C 0.00000000 2.64096559 -0.00000000 -# C -2.28714329 1.32048279 -0.00000000 -# C -2.28714329 -1.32048279 0.00000000 -# C -0.00000000 -2.64096559 0.00000000 -# C 2.28714329 -1.32048279 0.00000000 -# C 2.28714329 1.32048279 -0.00000000 -# H 0.00000000 4.68777554 -0.00000000 -# H -4.05973271 2.34388777 -0.00000000 -# H -4.05973271 -2.34388777 0.00000000 -# H -0.00000000 -4.68777554 0.00000000 -# H 4.05973271 -2.34388777 0.00000000 -# H 4.05973271 2.34388777 -0.00000000 -#""" -#Settings["scf_max_iter"] = 20 -#Settings["guess"] = "gwh" -#Settings["algo"] = "blocky_sym" -#Settings["nalpha"] = 21 -#Settings["nbeta"] = 21 - - -Settings = dict() - -Settings["basis"] = "sto-3g" -Settings["molecule"] = """ - noreorient - 0 1 - units bohr -C 0.99990238 0.72647160 -3.34553122 -C 1.97367920 1.43396187 -2.60163192 -C 2.97358157 0.70749027 -1.83777448 -C 2.97358157 -0.70749027 -1.83777448 -C 1.97367920 -1.43396187 -2.60163192 -C 0.99990238 -0.72647160 -3.34553122 -C -0.38192872 -1.17545574 -3.34553122 -C -1.23594731 0.00000000 -3.34553122 -C -0.38192872 1.17545574 -3.34553122 -C -0.75387837 2.32019905 -2.60163192 -C 0.24602401 3.04667065 -1.83777448 -C 1.59175047 2.60941761 -1.83777448 -C 2.35560792 2.60941761 -0.60182717 -C 3.20962650 1.43396187 -0.60182717 -C 3.43950403 0.72647160 0.60182717 -C 3.43950403 -0.72647160 0.60182717 -C 3.20962650 -1.43396187 -0.60182717 -C 2.35560792 -2.60941761 -0.60182717 -C 1.59175047 -2.60941761 -1.83777448 -C 0.24602401 -3.04667065 -1.83777448 -C -0.75387837 -2.32019905 -2.60163192 -C -1.98982568 -2.32019905 -1.83777448 -C -2.82153037 -1.17545574 -1.83777448 -C -2.43960165 0.00000000 -2.60163192 -C -2.82153037 1.17545574 -1.83777448 -C -1.98982568 2.32019905 -1.83777448 -C -1.75378075 3.04667065 -0.60182717 -C -0.37194965 3.49565479 -0.60182717 -C 0.37194965 3.49565479 0.60182717 -C 1.75378075 3.04667065 0.60182717 -C 1.98982568 2.32019905 1.83777448 -C 2.82153037 1.17545574 1.83777448 -C 2.43960165 -0.00000000 2.60163192 -C 2.82153037 -1.17545574 1.83777448 -C 1.98982568 -2.32019905 1.83777448 -C 1.75378075 -3.04667065 0.60182717 -C 0.37194965 -3.49565479 0.60182717 -C -0.37194965 -3.49565479 -0.60182717 -C -1.75378075 -3.04667065 -0.60182717 -C -2.35560792 -2.60941761 0.60182717 -C -3.20962650 -1.43396187 0.60182717 -C -3.43950403 -0.72647160 -0.60182717 -C -3.43950403 0.72647160 -0.60182717 -C -3.20962650 1.43396187 0.60182717 -C -2.35560792 2.60941761 0.60182717 -C -1.59175047 2.60941761 1.83777448 -C -0.24602401 3.04667065 1.83777448 -C 0.75387837 2.32019905 2.60163192 -C 0.38192872 1.17545574 3.34553122 -C 1.23594731 -0.00000000 3.34553122 -C 0.38192872 -1.17545574 3.34553122 -C 0.75387837 -2.32019905 2.60163192 -C -0.24602401 -3.04667065 1.83777448 -C -1.59175047 -2.60941761 1.83777448 -C -1.97367920 -1.43396187 2.60163192 -C -2.97358157 -0.70749027 1.83777448 -C -2.97358157 0.70749027 1.83777448 -C -1.97367920 1.43396187 2.60163192 -C -0.99990238 0.72647160 3.34553122 -C -0.99990238 -0.72647160 3.34553122 - """ -Settings["scf_max_iter"] = 20 -Settings["guess"] = "gwh" -Settings["algo"] = "blocky_sym" -Settings["nalpha"] = 180 -Settings["nbeta"] = 180 diff --git a/rhf/nohup.out b/rhf/nohup.out deleted file mode 100644 index 214a80c..0000000 --- a/rhf/nohup.out +++ /dev/null @@ -1,2494 +0,0 @@ -do the thing - => Loading Basis Set <= - - Name: STO-3G - Role: ORBITAL - Keyword: BASIS - atoms 1-60 entry C line 61 file /home/vulcan/nlk36701/.conda/envs/helpme/share/psi4/basis/sto-3g.gbs - -MolSym Molecule: - C 0.00000000 1.23594731 3.34553122 - C -0.00000000 2.43960165 2.60163192 - C -1.17545574 2.82153037 1.83777448 - C -2.32019904 1.98982568 1.83777448 - C -2.32019905 0.75387837 2.60163192 - C -1.17545574 0.38192872 3.34553122 - C -0.72647160 -0.99990238 3.34553122 - C 0.72647160 -0.99990238 3.34553122 - C 1.17545574 0.38192872 3.34553122 - C 2.32019905 0.75387837 2.60163192 - C 2.32019905 1.98982568 1.83777448 - C 1.17545574 2.82153037 1.83777448 - C 0.72647160 3.43950403 0.60182717 - C -0.72647160 3.43950402 0.60182717 - C -1.43396187 3.20962651 -0.60182717 - C -2.60941761 2.35560792 -0.60182717 - C -3.04667064 1.75378075 0.60182717 - C -3.49565479 0.37194965 0.60182717 - C -3.04667064 -0.24602401 1.83777448 - C -2.60941762 -1.59175047 1.83777448 - C -1.43396187 -1.97367920 2.60163192 - C -0.70749027 -2.97358158 1.83777448 - C 0.70749027 -2.97358157 1.83777448 - C 1.43396187 -1.97367920 2.60163192 - C 2.60941761 -1.59175047 1.83777448 - C 3.04667065 -0.24602401 1.83777448 - C 3.49565479 0.37194964 0.60182717 - C 3.04667065 1.75378074 0.60182717 - C 2.60941761 2.35560792 -0.60182717 - C 1.43396187 3.20962651 -0.60182717 - C 0.70749027 2.97358158 -1.83777448 - C -0.70749027 2.97358157 -1.83777448 - C -1.43396187 1.97367920 -2.60163192 - C -2.60941761 1.59175047 -1.83777448 - C -3.04667065 0.24602401 -1.83777448 - C -3.49565479 -0.37194964 -0.60182717 - C -3.04667065 -1.75378074 -0.60182717 - C -2.60941761 -2.35560792 0.60182717 - C -1.43396187 -3.20962651 0.60182717 - C -0.72647160 -3.43950403 -0.60182717 - C 0.72647160 -3.43950402 -0.60182717 - C 1.43396187 -3.20962651 0.60182717 - C 2.60941761 -2.35560792 0.60182717 - C 3.04667064 -1.75378075 -0.60182717 - C 3.49565479 -0.37194965 -0.60182717 - C 3.04667064 0.24602401 -1.83777448 - C 2.60941762 1.59175047 -1.83777448 - C 1.43396187 1.97367920 -2.60163192 - C 0.72647160 0.99990238 -3.34553122 - C -0.72647160 0.99990238 -3.34553122 - C -1.17545574 -0.38192872 -3.34553122 - C -2.32019905 -0.75387837 -2.60163192 - C -2.32019905 -1.98982568 -1.83777448 - C -1.17545574 -2.82153037 -1.83777448 - C 0.00000000 -2.43960165 -2.60163192 - C 1.17545574 -2.82153037 -1.83777448 - C 2.32019904 -1.98982568 -1.83777448 - C 2.32019905 -0.75387837 -2.60163192 - C 1.17545574 -0.38192872 -3.34553122 - C -0.00000000 -1.23594731 -3.34553122 - -[ 1.07626e-09, 1.23595, 3.34553 ] -[ -1.07626e-09, 2.4396, 2.60163 ] -[ -1.17546, 2.82153, 1.83777 ] -[ -2.3202, 1.98983, 1.83777 ] -[ -2.3202, 0.753878, 2.60163 ] -[ -1.17546, 0.381929, 3.34553 ] -[ -0.726472, -0.999902, 3.34553 ] -[ 0.726472, -0.999902, 3.34553 ] -[ 1.17546, 0.381929, 3.34553 ] -[ 2.3202, 0.753878, 2.60163 ] -[ 2.3202, 1.98983, 1.83777 ] -[ 1.17546, 2.82153, 1.83777 ] -[ 0.726472, 3.4395, 0.601827 ] -[ -0.726472, 3.4395, 0.601827 ] -[ -1.43396, 3.20963, -0.601827 ] -[ -2.60942, 2.35561, -0.601827 ] -[ -3.04667, 1.75378, 0.601827 ] -[ -3.49565, 0.37195, 0.601827 ] -[ -3.04667, -0.246024, 1.83777 ] -[ -2.60942, -1.59175, 1.83777 ] -[ -1.43396, -1.97368, 2.60163 ] -[ -0.70749, -2.97358, 1.83777 ] -[ 0.70749, -2.97358, 1.83777 ] -[ 1.43396, -1.97368, 2.60163 ] -[ 2.60942, -1.59175, 1.83777 ] -[ 3.04667, -0.246024, 1.83777 ] -[ 3.49565, 0.37195, 0.601827 ] -[ 3.04667, 1.75378, 0.601827 ] -[ 2.60942, 2.35561, -0.601827 ] -[ 1.43396, 3.20963, -0.601827 ] -[ 0.70749, 2.97358, -1.83777 ] -[ -0.70749, 2.97358, -1.83777 ] -[ -1.43396, 1.97368, -2.60163 ] -[ -2.60942, 1.59175, -1.83777 ] -[ -3.04667, 0.246024, -1.83777 ] -[ -3.49565, -0.37195, -0.601827 ] -[ -3.04667, -1.75378, -0.601827 ] -[ -2.60942, -2.35561, 0.601827 ] -[ -1.43396, -3.20963, 0.601827 ] -[ -0.726472, -3.4395, -0.601827 ] -[ 0.726472, -3.4395, -0.601827 ] -[ 1.43396, -3.20963, 0.601827 ] -[ 2.60942, -2.35561, 0.601827 ] -[ 3.04667, -1.75378, -0.601827 ] -[ 3.49565, -0.37195, -0.601827 ] -[ 3.04667, 0.246024, -1.83777 ] -[ 2.60942, 1.59175, -1.83777 ] -[ 1.43396, 1.97368, -2.60163 ] -[ 0.726472, 0.999902, -3.34553 ] -[ -0.726472, 0.999902, -3.34553 ] -[ -1.17546, -0.381929, -3.34553 ] -[ -2.3202, -0.753878, -2.60163 ] -[ -2.3202, -1.98983, -1.83777 ] -[ -1.17546, -2.82153, -1.83777 ] -[ 1.07626e-09, -2.4396, -2.60163 ] -[ 1.17546, -2.82153, -1.83777 ] -[ 2.3202, -1.98983, -1.83777 ] -[ 2.3202, -0.753878, -2.60163 ] -[ 1.17546, -0.381929, -3.34553 ] -[ -1.07626e-09, -1.23595, -3.34553 ] -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -0 -0 -1 -the outers [[0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1]] -Inside psi4_order -[5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5] -[[0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1], [0, 0, 1]] -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -l 0 -no change -l 0 -no change -l 1 -pp [0] -pp [1] -pp [3, 4, 2] -pp [5] -pp [6] -pp [8, 9, 7] -pp [10] -pp [11] -pp [13, 14, 12] -pp [15] -pp [16] -pp [18, 19, 17] -pp [20] -pp [21] -pp [23, 24, 22] -pp [25] -pp [26] -pp [28, 29, 27] -pp [30] -pp [31] -pp [33, 34, 32] -pp [35] -pp [36] -pp [38, 39, 37] -pp [40] -pp [41] -pp [43, 44, 42] -pp [45] -pp [46] -pp [48, 49, 47] -pp [50] -pp [51] -pp [53, 54, 52] -pp [55] -pp [56] -pp [58, 59, 57] -pp [60] -pp [61] -pp [63, 64, 62] -pp [65] -pp [66] -pp [68, 69, 67] -pp [70] -pp [71] -pp [73, 74, 72] -pp [75] -pp [76] -pp [78, 79, 77] -pp [80] -pp [81] -pp [83, 84, 82] -pp [85] -pp [86] -pp [88, 89, 87] -pp [90] -pp [91] -pp [93, 94, 92] -pp [95] -pp [96] -pp [98, 99, 97] -pp [100] -pp [101] -pp [103, 104, 102] -pp [105] -pp [106] -pp [108, 109, 107] -pp [110] -pp [111] -pp [113, 114, 112] -pp [115] -pp [116] -pp [118, 119, 117] -pp [120] -pp [121] -pp [123, 124, 122] -pp [125] -pp [126] -pp [128, 129, 127] -pp [130] -pp [131] -pp [133, 134, 132] -pp [135] -pp [136] -pp [138, 139, 137] -pp [140] -pp [141] -pp [143, 144, 142] -pp [145] -pp [146] -pp [148, 149, 147] -pp [150] -pp [151] -pp [153, 154, 152] -pp [155] -pp [156] -pp [158, 159, 157] -pp [160] -pp [161] -pp [163, 164, 162] -pp [165] -pp [166] -pp [168, 169, 167] -pp [170] -pp [171] -pp [173, 174, 172] -pp [175] -pp [176] -pp [178, 179, 177] -pp [180] -pp [181] -pp [183, 184, 182] -pp [185] -pp [186] -pp [188, 189, 187] -pp [190] -pp [191] -pp [193, 194, 192] -pp [195] -pp [196] -pp [198, 199, 197] -pp [200] -pp [201] -pp [203, 204, 202] -pp [205] -pp [206] -pp [208, 209, 207] -pp [210] -pp [211] -pp [213, 214, 212] -pp [215] -pp [216] -pp [218, 219, 217] -pp [220] -pp [221] -pp [223, 224, 222] -pp [225] -pp [226] -pp [228, 229, 227] -pp [230] -pp [231] -pp [233, 234, 232] -pp [235] -pp [236] -pp [238, 239, 237] -pp [240] -pp [241] -pp [243, 244, 242] -pp [245] -pp [246] -pp [248, 249, 247] -pp [250] -pp [251] -pp [253, 254, 252] -pp [255] -pp [256] -pp [258, 259, 257] -pp [260] -pp [261] -pp [263, 264, 262] -pp [265] -pp [266] -pp [268, 269, 267] -pp [270] -pp [271] -pp [273, 274, 272] -pp [275] -pp [276] -pp [278, 279, 277] -pp [280] -pp [281] -pp [283, 284, 282] -pp [285] -pp [286] -pp [288, 289, 287] -pp [290] -pp [291] -pp [293, 294, 292] -pp [295] -pp [296] -pp [298, 299, 297] -This is the PP -[0, 1, 3, 4, 2, 5, 6, 8, 9, 7, 10, 11, 13, 14, 12, 15, 16, 18, 19, 17, 20, 21, 23, 24, 22, 25, 26, 28, 29, 27, 30, 31, 33, 34, 32, 35, 36, 38, 39, 37, 40, 41, 43, 44, 42, 45, 46, 48, 49, 47, 50, 51, 53, 54, 52, 55, 56, 58, 59, 57, 60, 61, 63, 64, 62, 65, 66, 68, 69, 67, 70, 71, 73, 74, 72, 75, 76, 78, 79, 77, 80, 81, 83, 84, 82, 85, 86, 88, 89, 87, 90, 91, 93, 94, 92, 95, 96, 98, 99, 97, 100, 101, 103, 104, 102, 105, 106, 108, 109, 107, 110, 111, 113, 114, 112, 115, 116, 118, 119, 117, 120, 121, 123, 124, 122, 125, 126, 128, 129, 127, 130, 131, 133, 134, 132, 135, 136, 138, 139, 137, 140, 141, 143, 144, 142, 145, 146, 148, 149, 147, 150, 151, 153, 154, 152, 155, 156, 158, 159, 157, 160, 161, 163, 164, 162, 165, 166, 168, 169, 167, 170, 171, 173, 174, 172, 175, 176, 178, 179, 177, 180, 181, 183, 184, 182, 185, 186, 188, 189, 187, 190, 191, 193, 194, 192, 195, 196, 198, 199, 197, 200, 201, 203, 204, 202, 205, 206, 208, 209, 207, 210, 211, 213, 214, 212, 215, 216, 218, 219, 217, 220, 221, 223, 224, 222, 225, 226, 228, 229, 227, 230, 231, 233, 234, 232, 235, 236, 238, 239, 237, 240, 241, 243, 244, 242, 245, 246, 248, 249, 247, 250, 251, 253, 254, 252, 255, 256, 258, 259, 257, 260, 261, 263, 264, 262, 265, 266, 268, 269, 267, 270, 271, 273, 274, 272, 275, 276, 278, 279, 277, 280, 281, 283, 284, 282, 285, 286, 288, 289, 287, 290, 291, 293, 294, 292, 295, 296, 298, 299, 297] -did we reorder? -Generating symmetry operations in RSH basis -[ -Symbol: E: [[ 1.00000 0.00000 0.00000],[ 0.00000 1.00000 0.00000],[ 0.00000 0.00000 1.00000]], -Symbol: C_5(0): [[ 0.50000 0.68819 0.52573],[-0.16246 0.67082 -0.72361],[-0.85065 0.27639 0.44721]], -Symbol: C_5^2(0): [[-0.30902 0.95106 0.00000],[ 0.42533 0.13820 -0.89443],[-0.85065 -0.27639 -0.44721]], -Symbol: C_5^3(0): [[-0.30902 0.42533 -0.85065],[ 0.95106 0.13820 -0.27639],[ 0.00000 -0.89443 -0.44721]], -Symbol: C_5^4(0): [[ 0.50000 -0.16246 -0.85065],[ 0.68819 0.67082 0.27639],[ 0.52573 -0.72361 0.44721]], -Symbol: C_5(1): [[ 0.50000 -0.68819 -0.52573],[ 0.16246 0.67082 -0.72361],[ 0.85065 0.27639 0.44721]], -Symbol: C_5^2(1): [[-0.30902 -0.95106 -0.00000],[-0.42533 0.13820 -0.89443],[ 0.85065 -0.27639 -0.44721]], -Symbol: C_5^3(1): [[-0.30902 -0.42533 0.85065],[-0.95106 0.13820 -0.27639],[-0.00000 -0.89443 -0.44721]], -Symbol: C_5^4(1): [[ 0.50000 0.16246 0.85065],[-0.68819 0.67082 0.27639],[-0.52573 -0.72361 0.44721]], -Symbol: C_5(2): [[ 0.30902 -0.42533 0.85065],[ 0.42533 0.86180 0.27639],[-0.85065 0.27639 0.44721]], -Symbol: C_5^2(2): [[-0.80902 -0.26287 0.52573],[ 0.26287 0.63820 0.72361],[-0.52573 0.72361 -0.44721]], -Symbol: C_5^3(2): [[-0.80902 0.26287 -0.52573],[-0.26287 0.63820 0.72361],[ 0.52573 0.72361 -0.44721]], -Symbol: C_5^4(2): [[ 0.30902 0.42533 -0.85065],[-0.42533 0.86180 0.27639],[ 0.85065 0.27639 0.44721]], -Symbol: C_5(3): [[ 0.30902 0.95106 0.00000],[-0.95106 0.30902 -0.00000],[-0.00000 -0.00000 1.00000]], -Symbol: C_5^2(3): [[-0.80902 0.58779 0.00000],[-0.58779 -0.80902 -0.00000],[-0.00000 -0.00000 1.00000]], -Symbol: C_5^3(3): [[-0.80902 -0.58779 -0.00000],[ 0.58779 -0.80902 -0.00000],[ 0.00000 -0.00000 1.00000]], -Symbol: C_5^4(3): [[ 0.30902 -0.95106 -0.00000],[ 0.95106 0.30902 -0.00000],[ 0.00000 -0.00000 1.00000]], -Symbol: C_5(4): [[ 0.80902 -0.26287 0.52573],[ 0.58779 0.36180 -0.72361],[ 0.00000 0.89443 0.44721]], -Symbol: C_5^2(4): [[ 0.50000 0.16246 0.85065],[ 0.68819 -0.67082 -0.27639],[ 0.52573 0.72361 -0.44721]], -Symbol: C_5^3(4): [[ 0.50000 0.68819 0.52573],[ 0.16246 -0.67082 0.72361],[ 0.85065 -0.27639 -0.44721]], -Symbol: C_5^4(4): [[ 0.80902 0.58779 0.00000],[-0.26287 0.36180 0.89443],[ 0.52573 -0.72361 0.44721]], -Symbol: C_5(5): [[ 0.80902 -0.58779 -0.00000],[ 0.26287 0.36180 0.89443],[-0.52573 -0.72361 0.44721]], -Symbol: C_5^2(5): [[ 0.50000 -0.68819 -0.52573],[-0.16246 -0.67082 0.72361],[-0.85065 -0.27639 -0.44721]], -Symbol: C_5^3(5): [[ 0.50000 -0.16246 -0.85065],[-0.68819 -0.67082 -0.27639],[-0.52573 0.72361 -0.44721]], -Symbol: C_5^4(5): [[ 0.80902 0.26287 -0.52573],[-0.58779 0.36180 -0.72361],[-0.00000 0.89443 0.44721]], -Symbol: C_3(0): [[ 0.00000 0.52573 0.85065],[ 0.85065 0.44721 -0.27639],[-0.52573 0.72361 -0.44721]], -Symbol: C_3^2(0): [[ 0.00000 0.85065 -0.52573],[ 0.52573 0.44721 0.72361],[ 0.85065 -0.27639 -0.44721]], -Symbol: C_3(1): [[ 0.00000 0.85065 -0.52573],[-0.52573 -0.44721 -0.72361],[-0.85065 0.27639 0.44721]], -Symbol: C_3^2(1): [[-0.00000 -0.52573 -0.85065],[ 0.85065 -0.44721 0.27639],[-0.52573 -0.72361 0.44721]], -Symbol: C_3(2): [[ 0.00000 -0.85065 0.52573],[ 0.52573 -0.44721 -0.72361],[ 0.85065 0.27639 0.44721]], -Symbol: C_3^2(2): [[-0.00000 0.52573 0.85065],[-0.85065 -0.44721 0.27639],[ 0.52573 -0.72361 0.44721]], -Symbol: C_3(3): [[ 0.00000 -0.85065 0.52573],[-0.52573 0.44721 0.72361],[-0.85065 -0.27639 -0.44721]], -Symbol: C_3^2(3): [[ 0.00000 -0.52573 -0.85065],[-0.85065 0.44721 -0.27639],[ 0.52573 0.72361 -0.44721]], -Symbol: C_3(4): [[-0.50000 0.16246 0.85065],[-0.16246 0.94721 -0.27639],[-0.85065 -0.27639 -0.44721]], -Symbol: C_3^2(4): [[-0.50000 -0.16246 -0.85065],[ 0.16246 0.94721 -0.27639],[ 0.85065 -0.27639 -0.44721]], -Symbol: C_3(5): [[-0.50000 0.68819 0.52573],[-0.68819 0.05279 -0.72361],[-0.52573 -0.72361 0.44721]], -Symbol: C_3^2(5): [[-0.50000 -0.68819 -0.52573],[ 0.68819 0.05279 -0.72361],[ 0.52573 -0.72361 0.44721]], -Symbol: C_3(6): [[-0.30902 -0.42533 0.85065],[ 0.95106 -0.13820 0.27639],[ 0.00000 0.89443 0.44721]], -Symbol: C_3^2(6): [[-0.30902 0.95106 0.00000],[-0.42533 -0.13820 0.89443],[ 0.85065 0.27639 0.44721]], -Symbol: C_3(7): [[-0.30902 -0.95106 0.00000],[ 0.42533 -0.13820 0.89443],[-0.85065 0.27639 0.44721]], -Symbol: C_3^2(7): [[-0.30902 0.42533 -0.85065],[-0.95106 -0.13820 0.27639],[-0.00000 0.89443 0.44721]], -Symbol: C_3(8): [[ 0.80902 0.58779 0.00000],[ 0.26287 -0.36180 -0.89443],[-0.52573 0.72361 -0.44721]], -Symbol: C_3^2(8): [[ 0.80902 0.26287 -0.52573],[ 0.58779 -0.36180 0.72361],[-0.00000 -0.89443 -0.44721]], -Symbol: C_3(9): [[ 0.80902 -0.58779 -0.00000],[-0.26287 -0.36180 -0.89443],[ 0.52573 0.72361 -0.44721]], -Symbol: C_3^2(9): [[ 0.80902 -0.26287 0.52573],[-0.58779 -0.36180 0.72361],[ 0.00000 -0.89443 -0.44721]], -Symbol: C_2(0): [[-0.80902 0.58779 0.00000],[ 0.58779 0.80902 0.00000],[-0.00000 0.00000 -1.00000]], -Symbol: C_2(1): [[-0.50000 0.68819 0.52573],[ 0.68819 -0.05279 0.72361],[ 0.52573 0.72361 -0.44721]], -Symbol: C_2(2): [[ 0.30902 0.95106 0.00000],[ 0.95106 -0.30902 0.00000],[ 0.00000 0.00000 -1.00000]], -Symbol: C_2(3): [[-0.80902 0.26287 -0.52573],[ 0.26287 -0.63820 -0.72361],[-0.52573 -0.72361 0.44721]], -Symbol: C_2(4): [[-0.50000 -0.16246 -0.85065],[-0.16246 -0.94721 0.27639],[-0.85065 0.27639 0.44721]], -Symbol: C_2(5): [[ 0.30902 0.42533 -0.85065],[ 0.42533 -0.86180 -0.27639],[-0.85065 -0.27639 -0.44721]], -Symbol: C_2(6): [[-0.80902 -0.26287 0.52573],[-0.26287 -0.63820 -0.72361],[ 0.52573 -0.72361 0.44721]], -Symbol: C_2(7): [[-0.50000 0.16246 0.85065],[ 0.16246 -0.94721 0.27639],[ 0.85065 0.27639 0.44721]], -Symbol: C_2(8): [[ 0.30902 -0.42533 0.85065],[-0.42533 -0.86180 -0.27639],[ 0.85065 -0.27639 -0.44721]], -Symbol: C_2(9): [[-0.80902 -0.58779 0.00000],[-0.58779 0.80902 0.00000],[-0.00000 0.00000 -1.00000]], -Symbol: C_2(10): [[-0.50000 -0.68819 -0.52573],[-0.68819 -0.05279 0.72361],[-0.52573 0.72361 -0.44721]], -Symbol: C_2(11): [[ 0.30902 -0.95106 -0.00000],[-0.95106 -0.30902 0.00000],[-0.00000 0.00000 -1.00000]], -Symbol: C_2(12): [[-1.00000 0.00000 0.00000],[-0.00000 0.44721 -0.89443],[-0.00000 -0.89443 -0.44721]], -Symbol: C_2(13): [[-1.00000 -0.00000 0.00000],[ 0.00000 -0.44721 0.89443],[-0.00000 0.89443 0.44721]], -Symbol: C_2(14): [[ 1.00000 0.00000 0.00000],[ 0.00000 -1.00000 -0.00000],[ 0.00000 0.00000 -1.00000]], -Symbol: i: [[-1.00000 -0.00000 -0.00000],[-0.00000 -1.00000 -0.00000],[-0.00000 -0.00000 -1.00000]], -Symbol: S_10(0): [[ 0.30902 -0.42533 0.85065],[-0.95106 -0.13820 0.27639],[-0.00000 0.89443 0.44721]], -Symbol: S_10^3(0): [[-0.50000 0.16246 0.85065],[-0.68819 -0.67082 -0.27639],[-0.52573 0.72361 -0.44721]], -Symbol: S_10^7(0): [[-0.50000 -0.68819 -0.52573],[ 0.16246 -0.67082 0.72361],[ 0.85065 -0.27639 -0.44721]], -Symbol: S_10^9(0): [[ 0.30902 -0.95106 -0.00000],[-0.42533 -0.13820 0.89443],[ 0.85065 0.27639 0.44721]], -Symbol: S_10(1): [[ 0.30902 0.42533 -0.85065],[ 0.95106 -0.13820 0.27639],[ 0.00000 0.89443 0.44721]], -Symbol: S_10^3(1): [[-0.50000 -0.16246 -0.85065],[ 0.68819 -0.67082 -0.27639],[ 0.52573 0.72361 -0.44721]], -Symbol: S_10^7(1): [[-0.50000 0.68819 0.52573],[-0.16246 -0.67082 0.72361],[-0.85065 -0.27639 -0.44721]], -Symbol: S_10^9(1): [[ 0.30902 0.95106 0.00000],[ 0.42533 -0.13820 0.89443],[-0.85065 0.27639 0.44721]], -Symbol: S_10(2): [[ 0.80902 -0.26287 0.52573],[ 0.26287 -0.63820 -0.72361],[-0.52573 -0.72361 0.44721]], -Symbol: S_10^3(2): [[-0.30902 -0.42533 0.85065],[ 0.42533 -0.86180 -0.27639],[-0.85065 -0.27639 -0.44721]], -Symbol: S_10^7(2): [[-0.30902 0.42533 -0.85065],[-0.42533 -0.86180 -0.27639],[ 0.85065 -0.27639 -0.44721]], -Symbol: S_10^9(2): [[ 0.80902 0.26287 -0.52573],[-0.26287 -0.63820 -0.72361],[ 0.52573 -0.72361 0.44721]], -Symbol: S_10(3): [[ 0.80902 0.58779 0.00000],[-0.58779 0.80902 0.00000],[-0.00000 0.00000 -1.00000]], -Symbol: S_10^3(3): [[-0.30902 0.95106 0.00000],[-0.95106 -0.30902 0.00000],[-0.00000 0.00000 -1.00000]], -Symbol: S_10^7(3): [[-0.30902 -0.95106 -0.00000],[ 0.95106 -0.30902 0.00000],[ 0.00000 0.00000 -1.00000]], -Symbol: S_10^9(3): [[ 0.80902 -0.58779 -0.00000],[ 0.58779 0.80902 0.00000],[ 0.00000 0.00000 -1.00000]], -Symbol: S_10(4): [[-0.50000 -0.68819 -0.52573],[-0.16246 0.67082 -0.72361],[-0.85065 0.27639 0.44721]], -Symbol: S_10^3(4): [[-0.80902 -0.58779 -0.00000],[ 0.26287 -0.36180 -0.89443],[-0.52573 0.72361 -0.44721]], -Symbol: S_10^7(4): [[-0.80902 0.26287 -0.52573],[-0.58779 -0.36180 0.72361],[-0.00000 -0.89443 -0.44721]], -Symbol: S_10^9(4): [[-0.50000 -0.16246 -0.85065],[-0.68819 0.67082 0.27639],[-0.52573 -0.72361 0.44721]], -Symbol: S_10(5): [[-0.50000 0.16246 0.85065],[ 0.68819 0.67082 0.27639],[ 0.52573 -0.72361 0.44721]], -Symbol: S_10^3(5): [[-0.80902 -0.26287 0.52573],[ 0.58779 -0.36180 0.72361],[ 0.00000 -0.89443 -0.44721]], -Symbol: S_10^7(5): [[-0.80902 0.58779 0.00000],[-0.26287 -0.36180 -0.89443],[ 0.52573 0.72361 -0.44721]], -Symbol: S_10^9(5): [[-0.50000 0.68819 0.52573],[ 0.16246 0.67082 -0.72361],[ 0.85065 0.27639 0.44721]], -Symbol: S_6(0): [[-0.00000 -0.85065 0.52573],[-0.52573 -0.44721 -0.72361],[-0.85065 0.27639 0.44721]], -Symbol: S_6^5(0): [[-0.00000 -0.52573 -0.85065],[-0.85065 -0.44721 0.27639],[ 0.52573 -0.72361 0.44721]], -Symbol: S_6(1): [[-0.00000 0.52573 0.85065],[-0.85065 0.44721 -0.27639],[ 0.52573 0.72361 -0.44721]], -Symbol: S_6^5(1): [[-0.00000 -0.85065 0.52573],[ 0.52573 0.44721 0.72361],[ 0.85065 -0.27639 -0.44721]], -Symbol: S_6(2): [[-0.00000 -0.52573 -0.85065],[ 0.85065 0.44721 -0.27639],[-0.52573 0.72361 -0.44721]], -Symbol: S_6^5(2): [[-0.00000 0.85065 -0.52573],[-0.52573 0.44721 0.72361],[-0.85065 -0.27639 -0.44721]], -Symbol: S_6(3): [[-0.00000 0.52573 0.85065],[ 0.85065 -0.44721 0.27639],[-0.52573 -0.72361 0.44721]], -Symbol: S_6^5(3): [[-0.00000 0.85065 -0.52573],[ 0.52573 -0.44721 -0.72361],[ 0.85065 0.27639 0.44721]], -Symbol: S_6(4): [[ 0.50000 0.16246 0.85065],[-0.16246 -0.94721 0.27639],[-0.85065 0.27639 0.44721]], -Symbol: S_6^5(4): [[ 0.50000 -0.16246 -0.85065],[ 0.16246 -0.94721 0.27639],[ 0.85065 0.27639 0.44721]], -Symbol: S_6(5): [[ 0.50000 0.68819 0.52573],[-0.68819 -0.05279 0.72361],[-0.52573 0.72361 -0.44721]], -Symbol: S_6^5(5): [[ 0.50000 -0.68819 -0.52573],[ 0.68819 -0.05279 0.72361],[ 0.52573 0.72361 -0.44721]], -Symbol: S_6(6): [[ 0.30902 -0.95106 -0.00000],[ 0.42533 0.13820 -0.89443],[-0.85065 -0.27639 -0.44721]], -Symbol: S_6^5(6): [[ 0.30902 0.42533 -0.85065],[-0.95106 0.13820 -0.27639],[-0.00000 -0.89443 -0.44721]], -Symbol: S_6(7): [[ 0.30902 -0.42533 0.85065],[ 0.95106 0.13820 -0.27639],[ 0.00000 -0.89443 -0.44721]], -Symbol: S_6^5(7): [[ 0.30902 0.95106 0.00000],[-0.42533 0.13820 -0.89443],[ 0.85065 -0.27639 -0.44721]], -Symbol: S_6(8): [[-0.80902 -0.26287 0.52573],[-0.58779 0.36180 -0.72361],[-0.00000 0.89443 0.44721]], -Symbol: S_6^5(8): [[-0.80902 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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. ] - [0.0833 0. 0. ... 0. 0. 0. ]]] -l ml 0 0 -ir 0 [[[0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 0.0167 0. 0. 0. 0. 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0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]]] -ir 5 [[[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. 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. 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. 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. 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. 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. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.]]] -ir 6 [[[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. 0.05 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0.05 0. ... 0. 0. 0. ]]] -ir 7 [[[0. 0.05 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. 0.05 0. ... 0. 0. 0. ]]] -ir 8 [[[0. 0.0667 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. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0.0667 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. ]]] -ir 9 [[[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. ] - [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. 0.0833 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. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0.0833 0. ... 0. 0. 0. ]]] -l ml 1 0 -ir 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. -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. 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. 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. 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. 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. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 0. 0.]]] -ir 1 [[[ 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. -0.05 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. -0.05 0. ]]] -ir 2 [[[ 0. 0. 0. ... 0. -0.05 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. -0.05 0. ]]] -ir 3 [[[0. 0. 0. ... 0. 0.0667 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. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0.0667 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. ]]] -ir 4 [[[ 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. ] - [ 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. -0.0833 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. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. -0.0833 0. ]]] -ir 5 [[[ 0. 0. 0. 0.0167 0. 0. 0. -0. -0.0167 0. 0. 0. -0.0142 -0.0052 0.0071 0. 0. 0.0142 0.0052 -0.0071 0. 0. -0. -0.0052 -0.0159 0. 0. 0. 0.0052 0.0159 0. 0. 0. -0.0135 0.0098 0. 0. -0. -0.0135 -0.0098 0. 0. -0. 0.0052 -0.0159 0. 0. 0. -0.0052 0.0159 0. 0. -0.0142 0.0052 0.0071 0. 0. 0.0142 -0.0052 -0.0071 0. 0. 0.0088 0.0135 -0.0044 0. 0. -0.0088 0.0135 0.0044 0. 0. 0.0088 -0.0135 -0.0044 0. 0. -0.0088 -0.0083 -0.0115 0. 0. 0.0088 0.0083 0.0115 0. 0. -0.0088 0. 0.0142 0. 0. -0.0142 -0.0083 -0.0027 0. 0. 0.0142 0.0083 0.0027 0. 0. -0. 0.0135 -0.0098 0. 0. -0.0142 0. -0.0088 0. 0. 0.0142 0. 0.0088 0. 0. 0. 0.0135 0.0098 0. 0. -0.0142 0.0083 -0.0027 0. 0. 0.0142 -0.0083 0.0027 0. 0. 0.0088 0. -0.0142 0. 0. -0.0088 0.0083 -0.0115 0. 0. 0.0088 -0.0083 0.0115 0. 0. -0.0088 -0.0135 0.0044 0. 0. -0.0142 0. -0.0088 0. 0. 0.0142 0. 0.0088 0. 0. 0. 0.0135 0.0098 0. 0. -0.0142 0.0083 -0.0027 0. 0. 0.0142 -0.0083 0.0027 0. 0. 0.0088 0. -0.0142 0. 0. -0.0088 0.0083 -0.0115 0. 0. 0.0088 -0.0083 0.0115 0. 0. -0.0088 -0.0135 0.0044 0. 0. 0.0088 0.0135 -0.0044 0. 0. -0.0088 0.0135 0.0044 0. 0. 0.0088 -0.0135 -0.0044 0. 0. -0.0088 -0.0083 -0.0115 0. 0. 0.0088 0.0083 0.0115 0. 0. -0.0088 0. 0.0142 0. 0. -0.0142 -0.0083 -0.0027 0. 0. 0.0142 0.0083 0.0027 0. 0. -0. 0.0135 -0.0098 0. 0. 0. -0.0135 0.0098 0. 0. -0. -0.0135 -0.0098 0. 0. -0. 0.0052 -0.0159 0. 0. 0. -0.0052 0.0159 0. 0. -0.0142 0.0052 0.0071 0. 0. 0.0142 -0.0052 -0.0071 0. 0. -0. -0.0167 -0. 0. 0. -0.0142 -0.0052 0.0071 0. 0. 0.0142 0.0052 -0.0071 0. 0. -0. -0.0052 -0.0159 0. 0. 0. 0.0052 0.0159 0. 0. 0. 0.0167 0. ]]] -ir 6 [[[0. 0. 0. ... 0. 0.05 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. 0. ]]] -ir 7 [[[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. 0.05 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. ]]] -ir 8 [[[ 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. -0.0667 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. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. -0.0667 0. ]]] -ir 9 [[[0. 0. 0. ... 0. 0.0833 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. 0.0833 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. 0. ]] - - [[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0.0833 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. ]]] -l ml 1 1 -ir 0 [[[ 0. 0. 0. 0. 0.0167 0. 0. 0.0149 -0. -0.0075 0. 0. 0.0046 -0.0159 -0.0023 0. 0. 0.0046 0.0071 0.0144 0. 0. 0.0149 0.0071 -0.0023 0. 0. -0. -0.0159 0.0052 0. 0. -0. -0.0098 -0.0135 0. 0. -0. 0.0098 -0.0135 0. 0. -0. 0.0159 0.0052 0. 0. 0.0149 -0.0071 -0.0023 0. 0. 0.0046 -0.0071 0.0144 0. 0. 0.0046 0.0159 -0.0023 0. 0. -0.0121 0.0098 0.006 0. 0. -0.0121 -0.0098 0.006 0. 0. 0.0121 0.0044 0.0106 0. 0. 0.0121 -0.0115 -0.0009 0. 0. -0.0121 -0.0027 0.0112 0. 0. -0.0121 -0.0088 -0.0075 0. 0. 0.0046 -0.0027 -0.0158 0. 0. 0.0046 -0.0115 0.0112 0. 0. 0.0149 0.0044 0.006 0. 0. 0.0046 0.0142 -0.0075 0. 0. 0.0046 -0.0142 -0.0075 0. 0. 0.0149 -0.0044 0.006 0. 0. 0.0046 0.0115 0.0112 0. 0. 0.0046 0.0027 -0.0158 0. 0. -0.0121 0.0088 -0.0075 0. 0. -0.0121 0.0027 0.0112 0. 0. 0.0121 0.0115 -0.0009 0. 0. 0.0121 -0.0044 0.0106 0. 0. -0.0046 -0.0142 0.0075 0. 0. -0.0046 0.0142 0.0075 0. 0. -0.0149 0.0044 -0.006 0. 0. -0.0046 -0.0115 -0.0112 0. 0. -0.0046 -0.0027 0.0158 0. 0. 0.0121 -0.0088 0.0075 0. 0. 0.0121 -0.0027 -0.0112 0. 0. -0.0121 -0.0115 0.0009 0. 0. -0.0121 0.0044 -0.0106 0. 0. 0.0121 -0.0098 -0.006 0. 0. 0.0121 0.0098 -0.006 0. 0. -0.0121 -0.0044 -0.0106 0. 0. -0.0121 0.0115 0.0009 0. 0. 0.0121 0.0027 -0.0112 0. 0. 0.0121 0.0088 0.0075 0. 0. -0.0046 0.0027 0.0158 0. 0. -0.0046 0.0115 -0.0112 0. 0. -0.0149 -0.0044 -0.006 0. 0. 0. 0.0098 0.0135 0. 0. 0. -0.0098 0.0135 0. 0. 0. -0.0159 -0.0052 0. 0. -0.0149 0.0071 0.0023 0. 0. -0.0046 0.0071 -0.0144 0. 0. -0.0046 -0.0159 0.0023 0. 0. -0.0149 0. 0.0075 0. 0. -0.0046 0.0159 0.0023 0. 0. -0.0046 -0.0071 -0.0144 0. 0. -0.0149 -0.0071 0.0023 0. 0. 0. 0.0159 -0.0052 0. 0. 0. 0. -0.0167]]] -ir 1 [[[ 0. 0. 0. ... 0. 0. -0.05] - [ 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. ]]] -ir 2 [[[ 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. -0.05] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... -0. 0. 0. ]]] -ir 3 [[[ 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. 0.0667] - [ 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. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... -0. 0. 0.0667]]] -ir 4 [[[ 0. 0. 0. ... 0. 0. -0.0833] - [ 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. -0.0833] - [ 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. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. -0.0833] - [ 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. ]]] -ir 5 [[[ 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. -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. 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. -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. 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. 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. -0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0.]]] -ir 6 [[[ 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. 0.05] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... -0. 0. 0.05]]] -ir 7 [[[ 0. 0. 0. ... -0. 0. 0.05] - [ 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. 0.05]]] -ir 8 [[[ 0. 0. 0. ... 0. 0. -0.0667] - [ 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. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. -0.0667] - [ 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. ]]] -ir 9 [[[ 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. ] - [ 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. 0.0833] - [ 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. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... -0. 0. 0.0833]]] -l ml 1 2 -ir 0 [[[ 0. 0. 0.0167 0. 0. 0. 0. 0.0075 0. 0.0149 0. 0. 0.0075 -0. 0.0149 0. 0. 0.0075 -0.0142 0.0046 0. 0. 0.0075 -0.0142 0.0046 0. 0. 0.0167 -0. -0. 0. 0. 0.0167 -0. -0. 0. 0. 0.0167 0. -0. 0. 0. 0.0167 0. -0. 0. 0. 0.0075 0.0142 0.0046 0. 0. 0.0075 0.0142 0.0046 0. 0. 0.0075 0. 0.0149 0. 0. 0.0075 0. 0.0149 0. 0. 0.0075 -0. 0.0149 0. 0. -0.0075 -0.0088 0.0121 0. 0. -0.0075 -0.0088 0.0121 0. 0. 0.0075 -0.0142 0.0046 0. 0. 0.0075 -0.0142 0.0046 0. 0. 0.0075 -0.0142 0.0046 0. 0. 0.0075 -0.0088 -0.0121 0. 0. 0.0075 -0.0088 -0.0121 0. 0. 0.0075 -0.0088 -0.0121 0. 0. 0.0075 0.0088 -0.0121 0. 0. 0.0075 0.0088 -0.0121 0. 0. 0.0075 0.0088 -0.0121 0. 0. 0.0075 0.0142 0.0046 0. 0. 0.0075 0.0142 0.0046 0. 0. 0.0075 0.0142 0.0046 0. 0. -0.0075 0.0088 0.0121 0. 0. -0.0075 0.0088 0.0121 0. 0. -0.0075 0.0088 0.0121 0. 0. -0.0075 -0.0088 0.0121 0. 0. -0.0075 -0.0088 0.0121 0. 0. -0.0075 -0.0088 0.0121 0. 0. -0.0075 -0.0142 -0.0046 0. 0. -0.0075 -0.0142 -0.0046 0. 0. -0.0075 -0.0142 -0.0046 0. 0. 0.0075 -0.0088 -0.0121 0. 0. 0.0075 -0.0088 -0.0121 0. 0. -0.0075 -0. -0.0149 0. 0. -0.0075 0. -0.0149 0. 0. 0.0075 0.0088 -0.0121 0. 0. 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0. 0. 0. ]]] -ir 3 [[[ 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. 0.0667 ... 0.0667 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. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0.0667 ... 0.0667 0. 0. ]]] -ir 4 [[[ 0. 0. 0.0833 ... -0.0833 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. 0.0833 ... -0.0833 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. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0.0833 ... -0.0833 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. ]]] -ir 5 [[[ 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. 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. 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. -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. -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. 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. -0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. -0.]]] -ir 6 [[[ 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. 0.05 ... 0.05 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] - - [[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0.05 ... 0.05 0. 0. ]]] -ir 7 [[[ 0. 0. 0.05 ... 0.05 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. 0.05 ... 0.05 0. 0. ]]] -ir 8 [[[ 0. 0. 0.0667 ... -0.0667 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. 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0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0.2236 ... 0.2236 0. 0. ]] -[[ 0.2582 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. 0.2582 ... -0.2582 0. -0. ] - [ 0. 0. 0. ... 0. 0. 0. ]] -[[0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0.2887 0. 0. ... 0. 0. 0. ] - ... - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0. ... 0. 0. 0. ] - [0. 0. 0.2887 ... 0.2887 0. 0. ]] -looping over irreps -looping over irreps -looping over irreps -Initial Orbital GWH Guess -[array([-5003.2086, -147.3021, 406.3295, 3060.1798]), array([-134.9154, -134.9154, -134.9154, -43.8784, -43.8784, -43.8784, -20.0445, -20.0445, -20.0445, -12.242 , -12.242 , -12.242 , -5.5607, -5.5607, -5.5607, -2.4701, -2.4701, -2.4701]), array([-106.7328, -106.7328, -106.7328, -36.2969, -36.2969, -36.2969, -8.7753, -8.7753, -8.7753, -3.9675, -3.9675, -3.9675, -2.3803, -2.3803, -2.3803, -0.5004, -0.5004, -0.5004]), array([-939.11 , -939.11 , -939.11 , -939.11 , -129.4067, -129.4067, -129.4067, -129.4067, -108.6593, -108.6593, -108.6593, -108.6593, -76.2996, -76.2996, -76.2996, -76.2996, -13.551 , -13.551 , -13.551 , -13.551 , -7.9457, -7.9457, -7.9457, -7.9457, -0.2615, -0.2615, -0.2615, -0.2615, 19.8414, 19.8414, 19.8414, 19.8414, 81.6519, 81.6519, 81.6519, 81.6519, 328.3295, 328.3295, 328.3295, 328.3295]), array([-1569.887 , -1569.887 , -1569.887 , -1569.887 , -1569.887 , -608.548 , -608.548 , -608.548 , -608.548 , -608.548 , -301.8836, -301.8836, -301.8836, -301.8836, -301.8836, -147.2575, -147.2575, -147.2575, -147.2575, -147.2575, -76.6394, -76.6394, -76.6394, -76.6394, -76.6394, -65.2662, -65.2662, -65.2662, -65.2662, -65.2662, -43.9576, -43.9576, -43.9576, -43.9576, -43.9576, -15.716 , -15.716 , -15.716 , -15.716 , -15.716 , -3.9682, -3.9682, -3.9682, -3.9682, -3.9682, 6.8698, 6.8698, 6.8698, 6.8698, 6.8698, 102.6475, 102.6475, 102.6475, 102.6475, 102.6475, 141.3134, 141.3134, 141.3134, 141.3134, 141.3134, 338.789 , 338.789 , 338.789 , 338.789 , 338.789 , 581.4251, 581.4251, 581.4251, 581.4251, 581.4251]), array([-1.6174]), array([-2814.585 , -2814.585 , -2814.585 , -499.8482, -499.8482, -499.8482, -243.8381, -243.8381, -243.8381, -73.1361, -73.1361, -73.1361, -26.8334, -26.8334, -26.8334, 47.2776, 47.2776, 47.2776, 118.8685, 118.8685, 118.8685, 282.8886, 282.8886, 282.8886, 1573.4716, 1573.4716, 1573.4716]), array([-996.2731, -996.2731, -996.2731, -322.1318, -322.1318, -322.1318, -100.4265, -100.4265, -100.4265, -76.5728, -76.5728, -76.5728, -45.6094, -45.6094, -45.6094, 2.4636, 2.4636, 2.4636, 62.7965, 62.7965, 62.7965, 84.6508, 84.6508, 84.6508, 335.0523, 335.0523, 335.0523]), array([-460.3157, -460.3157, -460.3157, -460.3157, -119.9147, -119.9147, -119.9147, -119.9147, -85.1402, -85.1402, -85.1402, -85.1402, -61.7202, -61.7202, -61.7202, -61.7202, -26.8179, -26.8179, -26.8179, -26.8179, -16.8386, -16.8386, -16.8386, -16.8386, -9.3026, -9.3026, -9.3026, -9.3026, -2.0697, -2.0697, -2.0697, -2.0697, 5.4638, 5.4638, 5.4638, 5.4638, 86.7126, 86.7126, 86.7126, 86.7126]), array([-169.424 , -169.424 , -169.424 , -169.424 , -169.424 , -119.268 , -119.268 , -119.268 , -119.268 , -119.268 , -60.2375, -60.2375, -60.2375, -60.2375, -60.2375, -39.1997, -39.1997, -39.1997, -39.1997, -39.1997, -25.6177, -25.6177, -25.6177, -25.6177, -25.6177, -23.1194, -23.1194, -23.1194, -23.1194, -23.1194, -16.9773, -16.9773, -16.9773, -16.9773, -16.9773, -9.8082, -9.8082, -9.8082, -9.8082, -9.8082, -7.7409, -7.7409, -7.7409, -7.7409, -7.7409, -3.5342, -3.5342, -3.5342, -3.5342, -3.5342, -2.0755, -2.0755, -2.0755, -2.0755, -2.0755])] -Repacking and symmetry blocking ERI -Finished repack 323.543 -Starting SCF Iterations -Traceback (most recent call last): - File "hf.py", line 612, in - F = build_fock_blocky_sym(H, D, repacked_bigERI, repacked_bigERI_swapped, nbfxns) - File "hf.py", line 157, in build_fock_blocky_sym - ji = np.einsum('pr,r->p', repacked_bigERI[b], oned_d_s) - File "<__array_function__ internals>", line 5, in einsum - File "/home/vulcan/nlk36701/.conda/envs/helpme/lib/python3.8/site-packages/numpy/core/einsumfunc.py", line 1350, in einsum - return c_einsum(*operands, **kwargs) -ValueError: operands could not be broadcast together with remapped shapes [original->remapped]: (16,1260)->(16,1260) (4900,)->(4900) diff --git a/rhf/tz_benzene b/rhf/tz_benzene deleted file mode 100644 index 8783eb9..0000000 --- a/rhf/tz_benzene +++ /dev/null @@ -1,19560 +0,0 @@ -do the thing - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1-6 entry C line 186 file /home/vulcan/nlk36701/.conda/envs/helpme/share/psi4/basis/cc-pvtz.gbs - atoms 7-12 entry H line 23 file /home/vulcan/nlk36701/.conda/envs/helpme/share/psi4/basis/cc-pvtz.gbs - -MolSym Molecule: - C 2.64096559 0.00000000 0.00000000 - C 1.32048279 2.28714329 0.00000000 - C -1.32048279 2.28714329 0.00000000 - C -2.64096559 -0.00000000 0.00000000 - C -1.32048279 -2.28714329 0.00000000 - C 1.32048279 -2.28714329 0.00000000 - H 4.68777554 0.00000000 0.00000000 - H 2.34388777 4.05973271 0.00000000 - H -2.34388777 4.05973271 0.00000000 - H -4.68777554 0.00000000 0.00000000 - H -2.34388777 -4.05973271 0.00000000 - H 2.34388777 -4.05973271 0.00000000 - -[ 2.64097, 4.04281e-17, 0 ] -[ 1.32048, 2.28714, 0 ] -[ -1.32048, 2.28714, 0 ] -[ -2.64097, -4.04281e-17, 0 ] -[ -1.32048, -2.28714, 0 ] -[ 1.32048, -2.28714, 0 ] -[ 4.68778, 7.17609e-17, 0 ] -[ 2.34389, 4.05973, 0 ] -[ -2.34389, 4.05973, 0 ] -[ -4.68778, -7.17609e-17, 0 ] -[ -2.34389, -4.05973, 0 ] -[ 2.34389, -4.05973, 0 ] -0 -0 -0 -0 -1 -1 -1 -2 -2 -3 -0 -0 -0 -0 -1 -1 -1 -2 -2 -3 -0 -0 -0 -0 -1 -1 -1 -2 -2 -3 -0 -0 -0 -0 -1 -1 -1 -2 -2 -3 -0 -0 -0 -0 -1 -1 -1 -2 -2 -3 -0 -0 -0 -0 -1 -1 -1 -2 -2 -3 -0 -0 -0 -1 -1 -2 -0 -0 -0 -1 -1 -2 -0 -0 -0 -1 -1 -2 -0 -0 -0 -1 -1 -2 -0 -0 -0 -1 -1 -2 -0 -0 -0 -1 -1 -2 -the outers [[0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2]] -Inside psi4_order -[30, 30, 30, 30, 30, 30, 14, 14, 14, 14, 14, 14] -[[0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 0, 1, 1, 1, 2, 2, 3], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2], [0, 0, 0, 1, 1, 2]] -l 0 -no change -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 1 -l 2 -l 2 -l 3 -l 0 -no change -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 1 -l 2 -l 2 -l 3 -l 0 -no change -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 1 -l 2 -l 2 -l 3 -l 0 -no change -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 1 -l 2 -l 2 -l 3 -l 0 -no change -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 1 -l 2 -l 2 -l 3 -l 0 -no change -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 1 -l 2 -l 2 -l 3 -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 2 -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 2 -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 2 -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 2 -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 2 -l 0 -no change -l 0 -no change -l 0 -no change -l 1 -l 1 -l 2 -pp [0] -pp [1] -pp [2] -pp [3] -pp [5, 6, 4] -pp [8, 9, 7] -pp [11, 12, 10] -pp [15, 16, 14, 17, 13] -pp [20, 21, 19, 22, 18] -pp [26, 27, 25, 28, 24, 29, 23] -pp [30] -pp [31] -pp [32] -pp [33] -pp [35, 36, 34] -pp [38, 39, 37] -pp [41, 42, 40] -pp [45, 46, 44, 47, 43] -pp [50, 51, 49, 52, 48] -pp [56, 57, 55, 58, 54, 59, 53] -pp [60] -pp [61] -pp [62] -pp [63] -pp [65, 66, 64] -pp [68, 69, 67] -pp [71, 72, 70] -pp [75, 76, 74, 77, 73] -pp [80, 81, 79, 82, 78] -pp [86, 87, 85, 88, 84, 89, 83] -pp [90] -pp [91] -pp [92] -pp [93] -pp [95, 96, 94] -pp [98, 99, 97] -pp [101, 102, 100] -pp [105, 106, 104, 107, 103] -pp [110, 111, 109, 112, 108] -pp [116, 117, 115, 118, 114, 119, 113] -pp [120] -pp [121] -pp [122] -pp [123] -pp [125, 126, 124] -pp [128, 129, 127] -pp [131, 132, 130] -pp [135, 136, 134, 137, 133] -pp [140, 141, 139, 142, 138] -pp [146, 147, 145, 148, 144, 149, 143] -pp [150] -pp [151] -pp [152] -pp [153] -pp [155, 156, 154] -pp [158, 159, 157] -pp [161, 162, 160] -pp [165, 166, 164, 167, 163] -pp [170, 171, 169, 172, 168] -pp [176, 177, 175, 178, 174, 179, 173] -pp [180] -pp [181] -pp [182] -pp [184, 185, 183] -pp [187, 188, 186] -pp [191, 192, 190, 193, 189] -pp [194] -pp [195] -pp [196] -pp [198, 199, 197] -pp [201, 202, 200] -pp [205, 206, 204, 207, 203] -pp [208] -pp [209] -pp [210] -pp [212, 213, 211] -pp [215, 216, 214] -pp [219, 220, 218, 221, 217] -pp [222] -pp [223] -pp [224] -pp [226, 227, 225] -pp [229, 230, 228] -pp [233, 234, 232, 235, 231] -pp [236] -pp [237] -pp [238] -pp [240, 241, 239] -pp [243, 244, 242] -pp [247, 248, 246, 249, 245] -pp [250] -pp [251] -pp [252] -pp [254, 255, 253] -pp [257, 258, 256] -pp [261, 262, 260, 263, 259] -This is the PP -[0, 1, 2, 3, 5, 6, 4, 8, 9, 7, 11, 12, 10, 15, 16, 14, 17, 13, 20, 21, 19, 22, 18, 26, 27, 25, 28, 24, 29, 23, 30, 31, 32, 33, 35, 36, 34, 38, 39, 37, 41, 42, 40, 45, 46, 44, 47, 43, 50, 51, 49, 52, 48, 56, 57, 55, 58, 54, 59, 53, 60, 61, 62, 63, 65, 66, 64, 68, 69, 67, 71, 72, 70, 75, 76, 74, 77, 73, 80, 81, 79, 82, 78, 86, 87, 85, 88, 84, 89, 83, 90, 91, 92, 93, 95, 96, 94, 98, 99, 97, 101, 102, 100, 105, 106, 104, 107, 103, 110, 111, 109, 112, 108, 116, 117, 115, 118, 114, 119, 113, 120, 121, 122, 123, 125, 126, 124, 128, 129, 127, 131, 132, 130, 135, 136, 134, 137, 133, 140, 141, 139, 142, 138, 146, 147, 145, 148, 144, 149, 143, 150, 151, 152, 153, 155, 156, 154, 158, 159, 157, 161, 162, 160, 165, 166, 164, 167, 163, 170, 171, 169, 172, 168, 176, 177, 175, 178, 174, 179, 173, 180, 181, 182, 184, 185, 183, 187, 188, 186, 191, 192, 190, 193, 189, 194, 195, 196, 198, 199, 197, 201, 202, 200, 205, 206, 204, 207, 203, 208, 209, 210, 212, 213, 211, 215, 216, 214, 219, 220, 218, 221, 217, 222, 223, 224, 226, 227, 225, 229, 230, 228, 233, 234, 232, 235, 231, 236, 237, 238, 240, 241, 239, 243, 244, 242, 247, 248, 246, 249, 245, 250, 251, 252, 254, 255, 253, 257, 258, 256, 261, 262, 260, 263, 259] -did we reorder? -Generating symmetry operations in RSH basis -[ -Symbol: E: [[ 1.00000 0.00000 0.00000],[ 0.00000 1.00000 0.00000],[ 0.00000 0.00000 1.00000]], -Symbol: sigma_h: [[ 1.00000 0.00000 0.00000],[ 0.00000 1.00000 0.00000],[ 0.00000 0.00000 -1.00000]], -Symbol: i: [[-1.00000 -0.00000 -0.00000],[-0.00000 -1.00000 -0.00000],[-0.00000 -0.00000 -1.00000]], -Symbol: C_6^1: [[ 0.50000 -0.86603 0.00000],[ 0.86603 0.50000 0.00000],[ 0.00000 0.00000 1.00000]], -Symbol: C_3^1: [[-0.50000 -0.86603 0.00000],[ 0.86603 -0.50000 0.00000],[ 0.00000 0.00000 1.00000]], -Symbol: C_2^1: [[-1.00000 -0.00000 0.00000],[ 0.00000 -1.00000 0.00000],[ 0.00000 0.00000 1.00000]], -Symbol: C_3^2: [[-0.50000 0.86603 0.00000],[-0.86603 -0.50000 0.00000],[ 0.00000 0.00000 1.00000]], -Symbol: C_6^5: [[ 0.50000 0.86603 0.00000],[-0.86603 0.50000 0.00000],[ 0.00000 0.00000 1.00000]], -Symbol: C_2'(1): [[ 1.00000 0.00000 0.00000],[ 0.00000 -1.00000 -0.00000],[ 0.00000 0.00000 -1.00000]], -Symbol: C_2'(2): [[-0.50000 0.86603 0.00000],[ 0.86603 0.50000 -0.00000],[-0.00000 0.00000 -1.00000]], -Symbol: C_2'(3): [[-0.50000 -0.86603 0.00000],[-0.86603 0.50000 0.00000],[-0.00000 -0.00000 -1.00000]], -Symbol: C_2''(1): [[ 0.50000 0.86603 0.00000],[ 0.86603 -0.50000 -0.00000],[-0.00000 0.00000 -1.00000]], -Symbol: C_2''(2): [[-1.00000 0.00000 0.00000],[ 0.00000 1.00000 -0.00000],[-0.00000 0.00000 -1.00000]], -Symbol: C_2''(3): [[ 0.50000 -0.86603 0.00000],[-0.86603 -0.50000 0.00000],[-0.00000 -0.00000 -1.00000]], -Symbol: S_6^1: [[ 0.50000 -0.86603 0.00000],[ 0.86603 0.50000 0.00000],[ 0.00000 0.00000 -1.00000]], -Symbol: S_3^1: [[-0.50000 -0.86603 0.00000],[ 0.86603 -0.50000 0.00000],[ 0.00000 0.00000 -1.00000]], -Symbol: S_3^5: [[-0.50000 0.86603 0.00000],[-0.86603 -0.50000 0.00000],[ 0.00000 0.00000 -1.00000]], -Symbol: S_6^5: [[ 0.50000 0.86603 0.00000],[-0.86603 0.50000 0.00000],[ 0.00000 0.00000 -1.00000]], -Symbol: sigma_v(1): [[ 1.00000 0.00000 -0.00000],[ 0.00000 -1.00000 0.00000],[-0.00000 0.00000 1.00000]], -Symbol: sigma_v(2): [[-0.50000 0.86603 -0.00000],[ 0.86603 0.50000 0.00000],[-0.00000 0.00000 1.00000]], -Symbol: sigma_v(3): [[-0.50000 -0.86603 0.00000],[-0.86603 0.50000 0.00000],[ 0.00000 0.00000 1.00000]], -Symbol: sigma_d(1): [[ 0.50000 0.86603 -0.00000],[ 0.86603 -0.50000 0.00000],[-0.00000 0.00000 1.00000]], -Symbol: sigma_d(2): [[-1.00000 0.00000 -0.00000],[ 0.00000 1.00000 0.00000],[-0.00000 0.00000 1.00000]], -Symbol: sigma_d(3): [[ 0.50000 -0.86603 0.00000],[-0.86603 -0.50000 0.00000],[ 0.00000 0.00000 1.00000]]] -l m1 m2 2 -2 -2 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -cond 2 p 1.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -cond 2 p 1.0 -cond 5 v 2.0 -u v w 0.0 1.0 -0.0 -l m1 m2 2 -2 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 -2 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 -2 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 -2 2 -cond 1 p 0.0 -cond 1 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 2 -1 -2 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -cond 2 p 0.0 -cond 3 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 1.0 -l m1 m2 2 -1 -1 -cond 3 p 0.0 -cond 3 v 0.0 -u v w 1.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 2 -1 0 -cond 3 p 0.0 -cond 3 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 2 -1 1 -cond 3 p 0.0 -cond 3 v 0.0 -u v w 0.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 2 -1 2 -cond 1 p 0.0 -cond 3 v 0.0 -u v w 0.0 0.0 -0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 2 0 -2 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -cond 2 p 0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -cond 2 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 2 0 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p 1.0 -l m1 m2 2 0 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 1.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 2 0 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 1 p 0.0 -l m1 m2 2 0 2 -cond 1 p 1.0 -cond 1 p -1.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 2 1 -2 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -cond 2 p 0.0 -cond 2 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 2 1 -1 -cond 3 p 0.0 -cond 2 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 2 1 0 -cond 3 p 0.0 -cond 2 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 1.0 -l m1 m2 2 1 1 -cond 3 p 0.0 -cond 2 v 0.0 -u v w 1.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 2 1 2 -cond 1 p 0.0 -cond 2 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 -2 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -cond 2 p 0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -cond 2 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 2 -cond 1 p 1.0 -cond 1 p -1.0 -cond 4 v 2.0 -u v w 0.0 1.0 -0.0 -l m1 m2 3 -3 -3 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 1.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 1.0 -cond 5 v 2.0 -u v w 0.0 1.0 -0.0 -l m1 m2 3 -3 -2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 -3 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 -3 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 -3 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 -3 2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 -3 3 -cond 1 p 0.0 -cond 1 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 -2 -3 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 1.0 -l m1 m2 3 -2 -2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 1.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 -2 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 -2 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 -2 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 -2 2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 -2 3 -cond 1 p 0.0 -cond 1 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 -1 -3 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 3 v 0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 1.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 1.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 -1 -2 -cond 3 p 0.0 -cond 3 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 1.0 -l m1 m2 3 -1 -1 -cond 3 p 0.0 -cond 3 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 1.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 -1 0 -cond 3 p 0.0 -cond 3 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 -1 1 -cond 3 p 0.0 -cond 3 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 -1 2 -cond 3 p 0.0 -cond 3 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 0.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 -1 3 -cond 1 p 0.0 -cond 3 v 0.0 -cond 1 p 0.0 -cond 1 p 0.0 -u v w 0.0 0.0 -0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 0 -3 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 0 -2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 0 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p 1.0 -l m1 m2 3 0 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 1.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 0 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 0 2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 0 3 -cond 1 p 0.0 -cond 1 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 1 -3 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 2 v 0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 1 -2 -cond 3 p 0.0 -cond 2 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 1 -1 -cond 3 p 0.0 -cond 2 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 1 0 -cond 3 p 0.0 -cond 2 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 1.0 -l m1 m2 3 1 1 -cond 3 p 0.0 -cond 2 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 1.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 1 2 -cond 3 p 0.0 -cond 2 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 0.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 1 3 -cond 1 p 0.0 -cond 2 v 0.0 -cond 1 p 1.0 -cond 1 p -1.0 -u v w 0.0 0.0 -0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 2 -3 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 2 -2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 2 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 2 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 2 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 1.0 -l m1 m2 3 2 2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 1.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 2 3 -cond 1 p 0.0 -cond 1 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 -3 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 -2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 3 -cond 1 p 1.0 -cond 1 p -1.0 -cond 4 v 2.0 -u v w 0.0 1.0 -0.0 -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[0. 0. 1.] - [1. 0. 0.] - [0. 1. 0.]] -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -r 2 -[[1. 0. 0. 0. 0.] - [0. 1. 0. 0. 0.] - [0. 0. 1. 0. 0.] - [0. 0. 0. 1. 0.] - [0. 0. 0. 0. 1.]] -this is beeb [2, 3, 1, 4, 0] -/home/vulcan/nlk36701/github/MolSym/molsym/salcs/RSHoperations.py:78: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result. - Rsh[r][[x for x in range(0, 2*r + 1)]] = Rsh[r][[beeb]] -[[1. 0. 0. 0. 0. 0. 0.] - [0. 1. 0. 0. 0. 0. 0.] - [0. 0. 1. 0. 0. 0. 0.] - [0. 0. 0. 1. 0. 0. 0.] - [0. 0. 0. 0. 1. 0. 0.] - [0. 0. 0. 0. 0. 1. 0.] - [0. 0. 0. 0. 0. 0. 1.]] -r 3 -[[1. 0. 0. 0. 0. 0. 0.] - [0. 1. 0. 0. 0. 0. 0.] - [0. 0. 1. 0. 0. 0. 0.] - [0. 0. 0. 1. 0. 0. 0.] - [0. 0. 0. 0. 1. 0. 0.] - [0. 0. 0. 0. 0. 1. 0.] - [0. 0. 0. 0. 0. 0. 1.]] -this is beeb [3, 4, 2, 5, 1, 6, 0] -l m1 m2 2 -2 -2 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -cond 2 p 1.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -cond 2 p 1.0 -cond 5 v 2.0 -u v w 0.0 1.0 -0.0 -l m1 m2 2 -2 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 -2 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 -2 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 -2 2 -cond 1 p 0.0 -cond 1 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 2 -1 -2 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -cond 2 p 0.0 -cond 3 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p -1.0 -l m1 m2 2 -1 -1 -cond 3 p 0.0 -cond 3 v 0.0 -u v w -1.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 2 -1 0 -cond 3 p -0.0 -cond 3 v -0.0 -u v w -0.0 -0.0 -0.0 -cond 3 p -0.0 -l m1 m2 2 -1 1 -cond 3 p 0.0 -cond 3 v 0.0 -u v w -0.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 2 -1 2 -cond 1 p 0.0 -cond 3 v 0.0 -u v w 0.0 0.0 -0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 2 0 -2 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -cond 2 p 0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -cond 2 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p -0.0 -l m1 m2 2 0 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w -0.0 -0.0 -0.0 -cond 3 p 1.0 -l m1 m2 2 0 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 1.0 -0.0 -0.0 -cond 3 p -0.0 -l m1 m2 2 0 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w -0.0 -0.0 -0.0 -cond 1 p 0.0 -l m1 m2 2 0 2 -cond 1 p 1.0 -cond 1 p -1.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 2 1 -2 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -cond 2 p 0.0 -cond 2 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 2 1 -1 -cond 3 p 0.0 -cond 2 v 0.0 -u v w -0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 2 1 0 -cond 3 p -0.0 -cond 2 v -0.0 -u v w -0.0 -0.0 -0.0 -cond 3 p -1.0 -l m1 m2 2 1 1 -cond 3 p 0.0 -cond 2 v 0.0 -u v w -1.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 2 1 2 -cond 1 p 0.0 -cond 2 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 -2 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -cond 2 p 0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -cond 2 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 2 -cond 1 p 1.0 -cond 1 p -1.0 -cond 4 v 2.0 -u v w 0.0 1.0 -0.0 -l m1 m2 3 -3 -3 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 1.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 1.0 -cond 5 v 2.0 -u v w 0.0 1.0 -0.0 -l m1 m2 3 -3 -2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 -3 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 -3 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 -3 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 -3 2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 -3 3 -cond 1 p 0.0 -cond 1 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 -2 -3 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p -1.0 -l m1 m2 3 -2 -2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w -1.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 -2 -1 -cond 3 p -0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w -0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 -2 0 -cond 3 p -0.0 -cond 3 p -0.0 -cond 5 v -0.0 -u v w -0.0 -0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 -2 1 -cond 3 p 0.0 -cond 3 p -0.0 -cond 5 v 0.0 -u v w -0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 -2 2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w -0.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 -2 3 -cond 1 p 0.0 -cond 1 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 -1 -3 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 3 v 0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 1.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 1.0 -u v w 0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 -1 -2 -cond 3 p 0.0 -cond 3 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w -0.0 0.0 -0.0 -cond 3 p 1.0 -l m1 m2 3 -1 -1 -cond 3 p -0.0 -cond 3 v -0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 1.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 -1 0 -cond 3 p 0.0 -cond 3 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 -1 1 -cond 3 p -0.0 -cond 3 v -0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w -0.0 -0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 -1 2 -cond 3 p 0.0 -cond 3 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w -0.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 -1 3 -cond 1 p 0.0 -cond 3 v 0.0 -cond 1 p 0.0 -cond 1 p 0.0 -u v w 0.0 0.0 -0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 0 -3 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 0 -2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w -0.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 0 -1 -cond 3 p 0.0 -cond 3 p -0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p -1.0 -l m1 m2 3 0 0 -cond 3 p -0.0 -cond 3 p -0.0 -cond 1 v -0.0 -u v w -1.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 0 1 -cond 3 p -0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 0 2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w -0.0 -0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 0 3 -cond 1 p 0.0 -cond 1 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 1 -3 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 2 v 0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 1 -2 -cond 3 p 0.0 -cond 2 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w -0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 1 -1 -cond 3 p -0.0 -cond 2 v -0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w -0.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 1 0 -cond 3 p 0.0 -cond 2 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 1.0 -l m1 m2 3 1 1 -cond 3 p -0.0 -cond 2 v -0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 1.0 -0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 1 2 -cond 3 p 0.0 -cond 2 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w -0.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 1 3 -cond 1 p 0.0 -cond 2 v 0.0 -cond 1 p 1.0 -cond 1 p -1.0 -u v w 0.0 0.0 -0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 2 -3 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 2 -2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w -0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 2 -1 -cond 3 p 0.0 -cond 3 p -0.0 -cond 4 v 0.0 -u v w -0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 2 0 -cond 3 p -0.0 -cond 3 p -0.0 -cond 4 v 0.0 -u v w -0.0 0.0 -0.0 -cond 3 p -0.0 -l m1 m2 3 2 1 -cond 3 p -0.0 -cond 3 p 0.0 -cond 4 v -0.0 -u v w -0.0 -0.0 -0.0 -cond 3 p -1.0 -l m1 m2 3 2 2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w -1.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 2 3 -cond 1 p 0.0 -cond 1 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 -3 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[ 1. 0. 0.] - [ 0. -1. 0.] - [ 0. 0. 1.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 -2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 3 3 3 -cond 1 p 1.0 -cond 1 p -1.0 -cond 4 v 2.0 -u v w 0.0 1.0 -0.0 -[[1. 0. 0.] - [0. 1. 0.] - [0. 0. 1.]] -[[ 0. 0. -1.] - [ 1. 0. 0.] - [ 0. 1. 0.]] -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -r 2 -[[ 1. 0. 0. 0. 0.] - [ 0. -1. -0. 0. 0.] - [ 0. -0. 1. -0. 0.] - [ 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -this is beeb [2, 3, 1, 4, 0] -[[ 1. 0. 0. 0. 0. 0. 0.] - [ 0. -1. 0. -0. 0. 0. 0.] - [ 0. 0. 1. 0. -0. 0. 0.] - [ 0. -0. 0. -1. 0. -0. 0.] - [ 0. 0. -0. 0. 1. 0. 0.] - [ 0. 0. 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 0. 0. 1.]] -r 3 -[[ 1. 0. 0. 0. 0. 0. 0.] - [ 0. -1. 0. -0. 0. 0. 0.] - [ 0. 0. 1. 0. -0. 0. 0.] - [ 0. -0. 0. -1. 0. -0. 0.] - [ 0. 0. -0. 0. 1. 0. 0.] - [ 0. 0. 0. 0. -0. -1. 0.] - [ 0. 0. 0. 0. 0. 0. 1.]] -this is beeb [3, 4, 2, 5, 1, 6, 0] -l m1 m2 2 -2 -2 -rot -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -cond 2 p 1.0 -rot -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -cond 2 p 1.0 -cond 5 v 2.0 -u v w 0.0 1.0 -0.0 -l m1 m2 2 -2 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 -2 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 -2 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 -2 2 -cond 1 p 0.0 -cond 1 p 0.0 -cond 5 v 0.0 -u v w 0.0 0.0 -0.0 -rot -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -cond 2 p 0.0 -l m1 m2 2 -1 -2 -rot -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -cond 2 p 0.0 -cond 3 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 1.0 -l m1 m2 2 -1 -1 -cond 3 p 0.0 -cond 3 v 0.0 -u v w 1.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 2 -1 0 -cond 3 p 0.0 -cond 3 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 2 -1 1 -cond 3 p 0.0 -cond 3 v 0.0 -u v w 0.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 2 -1 2 -cond 1 p 0.0 -cond 3 v 0.0 -u v w 0.0 0.0 -0.0 -rot -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -cond 2 p 0.0 -l m1 m2 2 0 -2 -rot -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -cond 2 p 0.0 -rot -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -cond 2 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 2 0 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p 1.0 -l m1 m2 2 0 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 1.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 2 0 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 1 p 0.0 -l m1 m2 2 0 2 -cond 1 p 1.0 -cond 1 p -1.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -rot -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -cond 2 p 0.0 -l m1 m2 2 1 -2 -rot -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -cond 2 p 0.0 -cond 2 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 2 1 -1 -cond 3 p 0.0 -cond 2 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 2 1 0 -cond 3 p 0.0 -cond 2 v 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 1.0 -l m1 m2 2 1 1 -cond 3 p 0.0 -cond 2 v 0.0 -u v w 1.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 2 1 2 -cond 1 p 0.0 -cond 2 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 -2 -rot -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -cond 2 p 0.0 -rot -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -[[-1. -0. -0.] - [-0. -1. -0.] - [-0. -0. -1.]] -cond 2 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 -1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 1 -cond 3 p 0.0 -cond 3 p 0.0 -cond 4 v 0.0 -u v w 0.0 0.0 -0.0 -l m1 m2 2 2 2 -cond 1 p 1.0 -cond 1 p -1.0 -cond 4 v 2.0 -u v w 0.0 1.0 -0.0 -l m1 m2 3 -3 -3 -rot -[[-1. -0. -0.] - 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[ 0. 1. 0.] - [-0. 0. -1.]] -[[ 1. 0. 0. 0. -0.] - [ 0. -1. 0. 0. 0.] - [ 0. 0. 1. 0. 0.] - [-0. -0. 0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 0 -3 -rot -[[-1. 0. 0.] - [ 0. 1. 0.] - [-0. 0. -1.]] -[[ 1. 0. 0. 0. -0.] - [ 0. -1. 0. 0. 0.] - [ 0. 0. 1. 0. 0.] - [-0. -0. 0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -rot -[[-1. 0. 0.] - [ 0. 1. 0.] - [-0. 0. -1.]] -[[ 1. 0. 0. 0. -0.] - [ 0. -1. 0. 0. 0.] - [ 0. 0. 1. 0. 0.] - [-0. -0. 0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p 2.3461773124865075e-17 -l m1 m2 3 0 -2 -cond 3 p -0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 3.1477271747925583e-17 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 0 -1 -cond 3 p -0.0 -cond 3 p -0.0 -cond 1 v -0.0 -u v w 0.0 0.0 -0.0 -cond 3 p 1.0 -l m1 m2 3 0 0 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 1.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 0 1 -cond 3 p -0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 0 2 -cond 3 p 0.0 -cond 3 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 0 3 -cond 1 p -0.0 -cond 1 p 0.0 -cond 1 v 0.0 -u v w 0.0 -0.0 -0.0 -rot -[[-1. 0. 0.] - [ 0. 1. 0.] - [-0. 0. -1.]] -[[ 1. 0. 0. 0. -0.] - [ 0. -1. 0. 0. 0.] - [ 0. 0. 1. 0. 0.] - [-0. -0. 0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 0.0 -l m1 m2 3 1 -3 -rot -[[-1. 0. 0.] - [ 0. 1. 0.] - [-0. 0. -1.]] -[[ 1. 0. 0. 0. -0.] - [ 0. -1. 0. 0. 0.] - [ 0. 0. 1. 0. 0.] - [-0. -0. 0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p -2.3461773124865075e-17 -cond 2 v -3.317995775050478e-17 -rot -[[-1. 0. 0.] - [ 0. 1. 0.] - [-0. 0. -1.]] -[[ 1. 0. 0. 0. -0.] - [ 0. -1. 0. 0. 0.] - [ 0. 0. 1. 0. 0.] - [-0. -0. 0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p -1.1617486545143224e-15 -rot -[[-1. 0. 0.] - [ 0. 1. 0.] - [-0. 0. -1.]] -[[ 1. 0. 0. 0. -0.] - [ 0. -1. 0. 0. 0.] - [ 0. 0. 1. 0. 0.] - [-0. -0. 0. -1. 0.] - [ 0. 0. 0. 0. 1.]] -cond 2 p 1.2023856376022427e-15 -u v w 0.0 -1.0492423915975194e-17 -5.246211957987584e-18 -cond 3 p -0.0 -l m1 m2 3 1 -2 -cond 3 p 0.0 -cond 2 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w -0.0 0.0 -0.0 -cond 3 p -3.7370389047546735e-16 -l m1 m2 3 1 -1 -cond 3 p 0.0 -cond 2 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w -3.7370389047546735e-16 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 1 0 -cond 3 p 0.0 -cond 2 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w 0.0 0.0 -0.0 -cond 3 p -1.0 -l m1 m2 3 1 1 -cond 3 p 0.0 -cond 2 v 0.0 -cond 3 p 0.0 -cond 3 p 0.0 -u v w -1.0 0.0 -0.0 -cond 3 p 0.0 -l m1 m2 3 1 2 -cond 3 p 0.0 -cond 2 v 0.0 -cond 3 p 0.0 -cond 3 p -0.0 -u v w 0.0 0.0 -0.0 -cond 1 p 0.0 -l m1 m2 3 1 3 -cond 1 p 8.767755894214842e-33 -cond 2 v 1.2399479297175274e-32 -cond 1 p -1.0 -cond 1 p 1.0 -u v w 0.0 3.9210596379177685e-33 -0.0 -rot -[[-1. 0. 0.] - 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[ 0. -1. -0.] - [ 0. 0. -1.]] -[[-1. 0. -0. 0. -0.] - [-0. -1. 0. -0. -0.] - [-0. -0. 1. 0. 0.] - [-0. -0. -0. 1. 0.] - [-0. 0. 0. -0. 1.]] -cond 2 p 1.2246467991473532e-16 -l m1 m2 3 -2 -3 -rot -[[ 1. -0. 0.] - [ 0. -1. -0.] - [ 0. 0. -1.]] -[[-1. 0. -0. 0. -0.] - [-0. -1. 0. -0. -0.] - [-0. -0. 1. 0. 0.] - [-0. -0. -0. 1. 0.] - [-0. 0. 0. -0. 1.]] -cond 2 p 1.2246467991473535e-16 -rot -[[ 1. -0. 0.] - [ 0. -1. -0.] - [ 0. 0. -1.]] -[[-1. 0. -0. 0. -0.] - [-0. -1. 0. -0. -0.] - [-0. -0. 1. 0. 0.] - [-0. -0. -0. 1. 0.] - [-0. 0. 0. -0. 1.]] -cond 2 p 1.2246467991473535e-16 -cond 5 v 2.449293598294707e-16 -u v w 4.9995996217394874e-17 9.999199243478977e-17 -0.0 -cond 3 p 1.0 -l m1 m2 3 -2 -2 -cond 3 p -1.499759782661858e-32 -cond 3 p 2.2183159870588145e-63 -cond 5 v -1.499759782661858e-32 -u v w 1.0 -1.499759782661858e-32 -0.0 -cond 3 p -1.2246467991473532e-16 -l m1 m2 3 -2 -1 -cond 3 p -1.2246467991473532e-16 -cond 3 p 1.2075949781892446e-47 -cond 5 v -1.2246467991473532e-16 -u v w -9.681683036350969e-17 -9.681683036350969e-17 -0.0 -cond 3 p 5.767964201194951e-48 -l m1 m2 3 -2 0 -cond 3 p 5.767964201194951e-48 -cond 3 p 5.767964201194951e-48 -cond 5 v 1.1535928402389902e-47 -u v w 4.299186681885728e-48 8.598373363771457e-48 -0.0 -cond 3 p -8.157786440681346e-32 -l m1 m2 3 -2 1 -cond 3 p -5.438524293787564e-32 -cond 3 p -2.719262146893782e-32 -cond 5 v -8.157786440681346e-32 -u v w -6.449296454447785e-32 -6.449296454447785e-32 -0.0 -cond 3 p 8.881784197001252e-16 -l m1 m2 3 -2 2 -cond 3 p -9.990407052708091e-48 -cond 3 p -3.3301356842360305e-48 -cond 5 v -1.3320542736944122e-47 -u v w 8.881784197001252e-16 -1.3320542736944122e-47 -0.0 -cond 1 p 1.3596310734468911e-31 -l m1 m2 3 -2 3 -cond 1 p 1.3596310734468913e-31 -cond 1 p 1.3596310734468913e-31 -cond 5 v 2.7192621468937827e-31 -u v w 5.550670613962402e-32 1.1101341227924807e-31 -0.0 -rot -[[ 1. -0. 0.] - [ 0. -1. -0.] - [ 0. 0. -1.]] -[[-1. 0. -0. 0. -0.] - [-0. -1. 0. -0. -0.] - [-0. -0. 1. 0. 0.] - [-0. -0. -0. 1. 0.] - [-0. 0. 0. -0. 1.]] -cond 2 p 1.499759782661858e-32 -l m1 m2 3 -1 -3 -rot -[[ 1. -0. 0.] - [ 0. -1. -0.] - [ 0. 0. -1.]] -[[-1. 0. -0. 0. -0.] - [-0. -1. 0. -0. -0.] - [-0. -0. 1. 0. 0.] - [-0. -0. -0. 1. 0.] - [-0. 0. 0. -0. 1.]] -cond 2 p 8.65886714239598e-33 -cond 3 v 1.2245487347563162e-32 -rot -[[ 1. -0. 0.] - [ 0. -1. -0.] - [ 0. 0. -1.]] -[[-1. 0. -0. 0. -0.] - [-0. -1. 0. -0. -0.] - [-0. -0. 1. 0. 0.] - [-0. -0. -0. 1. 0.] - [-0. 0. 0. -0. 1.]] -cond 2 p 1.0 -rot -[[ 1. -0. 0.] - [ 0. -1. -0.] - [ 0. 0. -1.]] -[[-1. 0. -0. 0. -0.] - [-0. -1. 0. -0. -0.] - [-0. -0. 1. 0. 0.] - [-0. -0. -0. 1. 0.] - [-0. 0. 0. -0. 1.]] -cond 2 p 1.0 -u v w 7.744726215414706e-33 3.872363107707353e-33 -0.0 -cond 3 p 1.2246467991473535e-16 -l m1 m2 3 -1 -2 -cond 3 p 1.0456404477965241e-79 -cond 3 v 1.478758902639721e-79 -cond 3 p -1.2246467991473532e-16 -cond 3 p 2.415189956378489e-47 -u v w 1.5490692858161552e-16 1.1454417205959189e-79 3.8726732145403873e-17 -cond 3 p 1.0 -l m1 m2 3 -1 -1 -cond 3 p 1.2807453322760567e-63 -cond 3 v 1.8112474188508357e-63 -cond 3 p 1.4997597826618576e-32 -cond 3 p -2.2183159870588142e-63 -u v w 1.0 1.1091579935294071e-63 -3.749399456654644e-33 -cond 3 p -4.7099001975188544e-32 -l m1 m2 3 -1 0 -cond 3 p -2.719262146893782e-32 -cond 3 v -3.8456174077849666e-32 -cond 3 p -7.063718896589917e-64 -cond 3 p -3.531859448294959e-64 -u v w -4.440536491169922e-32 -2.2202682455849612e-32 8.324672553623812e-65 -cond 3 p 4.440892098500626e-16 -l m1 m2 3 -1 1 -cond 3 p -5.767964201194951e-48 -cond 3 v -8.157133200612396e-48 -cond 3 p 9.99040705270809e-48 -cond 3 p 3.33013568423603e-48 -u v w 4.440892098500626e-16 -4.995203526354045e-48 -1.665067842118015e-48 -cond 3 p 8.157786440681347e-32 -l m1 m2 3 -1 2 -cond 3 p -2.3545729655299724e-64 -cond 3 v -3.3298690214495254e-64 -cond 3 p -1.0877048587575128e-31 -cond 3 p -2.719262146893782e-32 -u v w 1.0318874327116457e-31 -2.5793054530252e-64 2.579718581779114e-32 -cond 1 p 1.3320542736944122e-47 -l m1 m2 3 -1 3 -cond 1 p 7.690618934926601e-48 -cond 3 v 1.0876177600816527e-47 -cond 1 p 1.3322676295501878e-15 -cond 1 p 1.3322676295501878e-15 -u v w 6.878698691017165e-48 3.4393493455085826e-48 -0.0 -rot -[[ 1. -0. 0.] - [ 0. -1. -0.] - [ 0. 0. -1.]] -[[-1. 0. -0. 0. -0.] - [-0. -1. 0. -0. -0.] - [-0. -0. 1. 0. 0.] - [-0. -0. -0. 1. 0.] - [-0. 0. 0. -0. 1.]] -cond 2 p 7.063718896589917e-64 -l m1 m2 3 0 -3 -rot -[[ 1. -0. 0.] - [ 0. -1. -0.] - [ 0. 0. -1.]] -[[-1. 0. -0. 0. -0.] - [-0. -1. 0. -0. -0.] - [-0. -0. 1. 0. 0.] - [-0. -0. -0. 1. 0.] - [-0. 0. 0. -0. 1.]] -cond 2 p 1.3596310734468913e-31 -rot -[[ 1. -0. 0.] - [ 0. -1. -0.] - [ 0. 0. -1.]] -[[-1. 0. -0. 0. -0.] - [-0. -1. 0. -0. -0.] - [-0. -0. 1. 0. 0.] - [-0. -0. -0. 1. 0.] - [-0. 0. 0. -0. 1.]] -cond 2 p -1.3596310734468913e-31 -cond 1 v 0.0 -u v w 3.868958179537799e-64 -0.0 -0.0 -cond 3 p 3.8453094674633006e-48 -l m1 m2 3 0 -2 -cond 3 p -9.990407052708091e-48 -cond 3 p 3.3301356842360305e-48 -cond 1 v -6.66027136847206e-48 -u v w 5.1590240182628733e-48 5.159024018262874e-48 -0.0 -cond 3 p 4.7099001975188544e-32 -l m1 m2 3 0 -1 -cond 3 p -5.438524293787564e-32 -cond 3 p 2.719262146893782e-32 -cond 1 v -2.719262146893782e-32 -u v w 4.995603552566162e-32 1.6652011841887206e-32 -0.0 -cond 3 p -1.0 -l m1 m2 3 0 0 -cond 3 p -2.5976601427187943e-32 -cond 3 p -1.2807453322760567e-63 -cond 1 v -2.5976601427187943e-32 -u v w -1.0 1.4997597826618576e-32 -0.0 -cond 3 p -2.1211504774498138e-16 -l m1 m2 3 0 1 -cond 3 p 1.2246467991473532e-16 -cond 3 p 1.2075949781892446e-47 -cond 1 v 1.2246467991473532e-16 -u v w -2.2498198297827695e-16 -7.499399432609231e-17 -0.0 -cond 3 p -8.65886714239598e-33 -l m1 m2 3 0 2 -cond 3 p 1.499759782661858e-32 -cond 3 p 2.2183159870588145e-63 -cond 1 v 1.499759782661858e-32 -u v w -1.1617089323122058e-32 -1.1617089323122062e-32 -0.0 -cond 1 p -1.0604053930177427e-48 -l m1 m2 3 0 3 -cond 1 p -1.2246467991473535e-16 -cond 1 p 1.2246467991473535e-16 -cond 1 v 0.0 -u v w -5.808079538559488e-49 -0.0 -0.0 -rot -[[ 1. -0. 0.] - [ 0. -1. -0.] - [ 0. 0. -1.]] -[[-1. 0. -0. 0. -0.] - [-0. -1. 0. -0. -0.] - [-0. -0. 1. 0. 0.] - [-0. -0. -0. 1. 0.] - [-0. 0. 0. -0. 1.]] -cond 2 p 1.3320542736944122e-47 -l m1 m2 3 1 -3 -rot -[[ 1. -0. 0.] - [ 0. -1. -0.] - [ 0. 0. -1.]] -[[-1. 0. -0. 0. -0.] - [-0. -1. 0. -0. -0.] - [-0. -0. 1. 0. 0.] - [-0. -0. -0. 1. 0.] - [-0. 0. 0. -0. 1.]] -cond 2 p 7.690618934926601e-48 -cond 2 v 1.0876177600816527e-47 -rot -[[ 1. -0. 0.] - [ 0. -1. -0.] - [ 0. 0. -1.]] -[[-1. 0. -0. 0. -0.] - [-0. -1. 0. -0. -0.] - [-0. -0. 1. 0. 0.] - [-0. -0. -0. 1. 0.] - [-0. 0. 0. -0. 1.]] -cond 2 p 1.3322676295501878e-15 -rot -[[ 1. -0. 0.] - [ 0. -1. -0.] - [ 0. 0. -1.]] -[[-1. 0. -0. 0. -0.] - [-0. -1. 0. -0. -0.] - [-0. -0. 1. 0. 0.] - [-0. -0. -0. 1. 0.] - [-0. 0. 0. -0. 1.]] -cond 2 p -1.3322676295501878e-15 -u v w 6.878698691017165e-48 3.4393493455085826e-48 -0.0 -cond 3 p 8.157786440681347e-32 -l m1 m2 3 1 -2 -cond 3 p -4.709145931059945e-64 -cond 2 v -6.659738042899051e-64 -cond 3 p -1.0877048587575128e-31 -cond 3 p 2.719262146893782e-32 -u v w 1.0318874327116457e-31 -5.1586109060504e-64 2.579718581779114e-32 -cond 3 p 4.440892098500626e-16 -l m1 m2 3 1 -1 -cond 3 p -5.767964201194951e-48 -cond 2 v -8.157133200612396e-48 -cond 3 p 9.99040705270809e-48 -cond 3 p -3.33013568423603e-48 -u v w 4.440892098500626e-16 -4.995203526354045e-48 -1.665067842118015e-48 -cond 3 p 2.1211504774498138e-16 -l m1 m2 3 1 0 -cond 3 p 1.2246467991473532e-16 -cond 2 v 1.7319121124709868e-16 -cond 3 p 1.5906080895266142e-48 -cond 3 p 1.5684606716947863e-79 -u v w 1.999839848695795e-16 9.999199243478976e-17 -3.7490992210481594e-49 -cond 3 p -1.0 -l m1 m2 3 1 1 -cond 3 p 2.5976601427187943e-32 -cond 2 v 3.673646204268949e-32 -cond 3 p -1.4997597826618576e-32 -cond 3 p -2.2183159870588142e-63 -u v w -1.0 2.2496396739927864e-32 3.749399456654644e-33 -cond 3 p -1.2246467991473535e-16 -l m1 m2 3 1 2 -cond 3 p 1.0604053930177427e-48 -cond 2 v 1.499639688419264e-48 -cond 3 p 1.2246467991473532e-16 -cond 3 p 2.415189956378489e-47 -u v w -1.5490692858161552e-16 1.1616159077118979e-48 -3.8726732145403873e-17 -cond 1 p -1.499759782661858e-32 -l m1 m2 3 1 3 -cond 1 p -8.65886714239598e-33 -cond 2 v -1.2245487347563162e-32 -cond 1 p -1.0 -cond 1 p 1.0 -u v w -7.744726215414706e-33 -3.872363107707353e-33 -0.0 -rot -[[ 1. -0. 0.] - 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[ 0.5 0.866 -0. ] - [ 0.866 -0.5 0. ]] -[[ 0.5 0. 0. 0. 0.866] - [ 0. -0.5 0. 0.866 0. ] - [ 0. 0. 1. -0. 0. ] - [ 0. 0.866 -0. 0.5 -0. ] - [ 0.866 0. 0. 0. -0.5 ]] -r 2 -[[ 0.5 0. 0. 0. 0.866] - [ 0. -0.5 0. 0.866 0. ] - [ 0. 0. 1. -0. 0. ] - [ 0. 0.866 -0. 0.5 -0. ] - [ 0.866 0. 0. 0. -0.5 ]] -this is beeb [2, 3, 1, 4, 0] -[[ 1. 0. 0. 0. 0. 0. 0. ] - [ 0. 0.5 0. 0. 0. 0.866 0. ] - [ 0. 0. -0.5 0. 0.866 0. 0. ] - [ 0. 0. 0. 1. -0. 0. -0. ] - [ 0. 0. 0.866 -0. 0.5 -0. -0. ] - [ 0. 0.866 0. 0. 0. -0.5 0. ] - [ 0. 0. 0. 0. 0. 0. -1. ]] -r 3 -[[ 1. 0. 0. 0. 0. 0. 0. ] - [ 0. 0.5 0. 0. 0. 0.866 0. ] - [ 0. 0. -0.5 0. 0.866 0. 0. ] - [ 0. 0. 0. 1. -0. 0. -0. ] - [ 0. 0. 0.866 -0. 0.5 -0. -0. ] - [ 0. 0.866 0. 0. 0. -0.5 0. ] - [ 0. 0. 0. 0. 0. 0. -1. ]] -this is beeb [3, 4, 2, 5, 1, 6, 0] -l m1 m2 2 -2 -2 -rot -[[ 1. 0. 0.] - [ 0. 1. -0.] - [ 0. -0. -1.]] -[[ 1. 0. 0.] - [ 0. 1. -0.] - [ 0. -0. -1.]] -cond 2 p -1.0 -rot -[[ 1. 0. 0.] - [ 0. 1. -0.] - [ 0. -0. -1.]] -[[ 1. 0. 0.] - [ 0. 1. -0.] - 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[ 0. 0. 0. ... 0.3536 0. -0. ]] -[[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - ... - [ 0. 0. 0. ... -0.25 0. 0. ] - [ 0. 0. 0. ... -0.433 -0. 0. ] - [ 0. 0. 0. ... -0.25 -0. 0. ]] -[[ 0. 0. 0. ... 0. 0. 0. ] - [ 0.5774 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - ... - [ 0. 0. 0. ... 0. 0. -0. ] - [ 0. 0. 0. ... -0. 0.25 0.433 ] - [ 0. 0. 0. ... -0. 0.1443 0.25 ]] -[[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0.2041 -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. ... -0.3536 -0. 0. ]] -[[ 0.4082 0. 0. ... 0. 0. 0. ] - [ 0. 0.4082 0. ... 0. 0. 0. ] - [ 0. 0. 0.4082 ... 0. 0. 0. ] - ... - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. -0. ] - [ 0. 0. 0. ... -0. 0.2041 0.3536]] -[[ 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. -0.3536 0.2041]] -[[ 0.5774 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0.5774 0. ... 0. 0. 0. ] - ... - [ 0. 0. 0. ... 0. 0. -0. ] - [ 0. 0. 0. ... 0. -0.1443 -0.25 ] - [ 0. 0. 0. ... -0. 0.25 0.433 ]] -[[ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - [ 0. 0. 0. ... 0. 0. 0. ] - ... - [ 0. 0. 0. ... -0.1443 0. 0. ] - [ 0. 0. 0. ... 0.25 0. -0. ] - [ 0. 0. 0. ... -0.433 -0. 0. ]] -looping over irreps -looping over irreps -looping over irreps -Initial Orbital GWH Guess -[array([-329.9708, -151.291 , -62.1006, -42.176 , -33.1791, -28.9275, -20.5805, -15.4945, -9.8269, -3.017 , -0.8583, 4.0234, 5.3603, 6.7578, 12.6767, 17.3184, 28.2289, 46.3314, 80.6434, 132.9044]), array([-23.4681, -13.2133, -9.3402, -3.0744, -2.6621, -1.4424, -0.7453, -0.015 , 0.2322, 0.8923]), array([-42.4286, -18.3947, -1.9513, 10.5682]), array([-30.175 , -17.2836, -11.4271, -5.7522, -2.9064, -1.4614, -0.456 , -0.3331, 0.3534, 2.4329]), array([-61.1767, -61.1767, -36.4788, -36.4788, -21.1177, -21.1177, -15.574 , -15.574 , -12.8187, -12.8187, -10.0821, -10.0821, -5.6756, -5.6756, -3.6647, -3.6647, -0.6502, -0.6502, 0.1283, 0.1283, 2.7133, 2.7133, 4.1073, 4.1073, 6.4862, 6.4862, 11.9429, 11.9429]), array([-95.0669, -95.0669, -58.7072, -58.7072, -46.7723, -46.7723, -37.0392, -37.0392, -29.0376, -29.0376, -24.7992, -24.7992, -22.1913, -22.1913, -17.4376, -17.4376, -13.5335, -13.5335, -12.4154, -12.4154, -10.0069, -10.0069, -7.2244, -7.2244, -5.5204, -5.5204, -3.5313, -3.5313, -2.4127, -2.4127, -1.0897, -1.0897, -0.4696, -0.4696, -0.2558, -0.2558, 0.3089, 0.3089, 1.0411, 1.0411, 1.5627, 1.5627, 2.2241, 2.2241, 3.4307, 3.4307, 4.0072, 4.0072, 5.1759, 5.1759, 6.1489, 6.1489, 8.7064, 8.7064, 10.2273, 10.2273, 11.7868, 11.7868, 18.6755, 18.6755]), array([-11.54 , -5.648 , -1.6474, -0.4114]), array([-133.7564, -52.4139, -23.2042, -15.0066, -12.2537, -3.9087, 2.1333, 4.1147, 27.7564, 51.9442]), array([-60.3534, -39.0806, -23.8291, -20.3084, -14.6387, -10.7748, -8.677 , -6.483 , -3.8934, -2.338 , -1.0279, -0.5996, -0.4291, 0.0695, 0.5998, 1.4508, 2.5071, 3.0882, 4.8399, 7.0864]), array([-73.9853, -37.2372, -23.741 , -15.3309, -10.8921, -2.6917, 3.5825, 6.6 , 7.4517, 22.6474]), array([-151.2937, -151.2937, -67.4081, -67.4081, -43.4761, -43.4761, -40.7309, -40.7309, -32.4568, -32.4568, -27.2615, -27.2615, -25.2262, -25.2262, -20.9686, -20.9686, -14.5803, -14.5803, -12.0471, -12.0471, -9.9921, -9.9921, -8.7698, -8.7698, -3.8925, -3.8925, -3.6953, -3.6953, -2.5236, -2.5236, -0.829 , -0.829 , 0.11 , 0.11 , 0.8258, 0.8258, 2.3168, 2.3168, 2.6278, 2.6278, 2.9173, 2.9173, 4.0816, 4.0816, 5.7245, 5.7245, 7.3074, 7.3074, 9.0101, 9.0101, 11.1442, 11.1442, 13.8995, 13.8995, 14.5982, 14.5982, 19.1329, 19.1329, 22.507 , 22.507 ]), array([-48.1316, -48.1316, -29.1095, -29.1095, -20.5446, -20.5446, -15.5238, -15.5238, -11.3983, -11.3983, -7.1672, -7.1672, -3.674 , -3.674 , -1.5423, -1.5423, -0.9225, -0.9225, -0.8659, -0.8659, 0.7579, 0.7579, 1.7356, 1.7356, 2.9646, 2.9646, 9.104 , 9.104 ])] -Repacking and symmetry blocking ERI -Finished repack 85.695 -Starting SCF Iterations -Iter 0 SCF energy -108.99890440198794 took 0.218 seconds -Iter 1 SCF energy -223.62483313364766 took 0.169 seconds -Iter 2 SCF energy -226.8365519711101 took 0.169 seconds -Iter 3 SCF energy -229.32246868982457 took 0.169 seconds -Iter 4 SCF energy -230.1749185079388 took 0.168 seconds -Iter 5 SCF energy -230.5991486312746 took 0.169 seconds -Iter 6 SCF energy -230.72667722724702 took 0.169 seconds -Iter 7 SCF energy -230.76482174067183 took 0.169 seconds -Iter 8 SCF energy -230.77501406428252 took 0.169 seconds -Iter 9 SCF energy -230.7777741612519 took 0.169 seconds -Iter 10 SCF energy -230.7785058382459 took 0.168 seconds -Iter 11 SCF energy -230.7787011808809 took 0.168 seconds -Iter 12 SCF energy -230.77875309711607 took 0.169 seconds -Iter 13 SCF energy -230.77876692591605 took 0.169 seconds -Iter 14 SCF energy -230.77877060536292 took 0.169 seconds -Iter 15 SCF energy -230.77877158496864 took 0.169 seconds -Iter 16 SCF energy -230.77877184570082 took 0.169 seconds -Iter 17 SCF energy -230.77877191510902 took 0.168 seconds -Iter 18 SCF energy -230.77877193358404 took 0.168 seconds -Iter 19 SCF energy -230.77877193850247 took 0.169 seconds -Final RHF energy -230.77877193850247 which took 3.423 seconds --230.77877193850247 - -Scratch directory: /tmp/ - -*** tstart() called on n093 -*** at Tue Feb 6 12:08:23 2024 - - => Loading Basis Set <= - - Name: CC-PVTZ - Role: ORBITAL - Keyword: BASIS - atoms 1-6 entry C line 186 file /home/vulcan/nlk36701/.conda/envs/helpme/share/psi4/basis/cc-pvtz.gbs - atoms 7-12 entry H line 23 file /home/vulcan/nlk36701/.conda/envs/helpme/share/psi4/basis/cc-pvtz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 1 Threads, 500 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: d2h - Full point group: D2h - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - C 2.640965590000 0.000000000000 0.000000000000 12.000000000000 - C 1.320482790000 2.287143290000 0.000000000000 12.000000000000 - C -1.320482790000 2.287143290000 0.000000000000 12.000000000000 - C -2.640965590000 -0.000000000000 0.000000000000 12.000000000000 - C -1.320482790000 -2.287143290000 0.000000000000 12.000000000000 - C 1.320482790000 -2.287143290000 0.000000000000 12.000000000000 - H 4.687775540000 0.000000000000 0.000000000000 1.007825032230 - H 2.343887770000 4.059732710000 0.000000000000 1.007825032230 - H -2.343887770000 4.059732710000 0.000000000000 1.007825032230 - H -4.687775540000 -0.000000000000 0.000000000000 1.007825032230 - H -2.343887770000 -4.059732710000 0.000000000000 1.007825032230 - H 2.343887770000 -4.059732710000 0.000000000000 1.007825032230 - - Running in d2h symmetry. - - Rotational constants: A = 0.18959 B = 0.18959 C = 0.09479 [cm^-1] - Rotational constants: A = 5683.67359 B = 5683.67358 C = 2841.83679 [MHz] - Nuclear repulsion = 203.182562716734822 - - Charge = 0 - Multiplicity = 1 - Electrons = 42 - Nalpha = 21 - Nbeta = 21 - - ==> Algorithm <== - - SCF Algorithm Type is PK. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is CORE. - Energy threshold = 1.00e-10 - Density threshold = 1.00e-06 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVTZ - Blend: CC-PVTZ - Number of shells: 96 - Number of basis function: 264 - Number of Cartesian functions: 300 - Spherical Harmonics?: true - Max angular momentum: 3 - - ==> Integral Setup <== - - Using integral reordering PK algorithm. - Sizing the integral batches needed. - Building batch lookup table. - Calculation information: - Number of atoms: 12 - Number of AO shells: 96 - Number of primitives: 204 - Number of atomic orbitals: 300 - Number of basis functions: 264 - - Integral cutoff 1.00e-12 - Number of threads: 1 - - Batch 1 pq = [ 0, 9405] index = [ 0,44231715] size = 44231715 - Batch 2 pq = [ 9405, 13301] index = [ 44231715,88464951] size = 44233236 - Batch 3 pq = [ 13301, 16290] index = [ 88464951,132690195] size = 44225244 - Batch 4 pq = [ 16290, 18810] index = [ 132690195,176917455] size = 44227260 - Batch 5 pq = [ 18810, 21030] index = [ 176917455,221140965] size = 44223510 - Batch 6 pq = [ 21030, 23037] index = [ 221140965,265363203] size = 44222238 - Batch 7 pq = [ 23037, 24883] index = [ 265363203,309594286] size = 44231083 - Batch 8 pq = [ 24883, 26601] index = [ 309594286,353819901] size = 44225615 - Batch 9 pq = [ 26601, 28214] index = [ 353819901,398029005] size = 44209104 - Batch 10 pq = [ 28214, 29740] index = [ 398029005,442248670] size = 44219665 - Batch 11 pq = [ 29740, 31191] index = [ 442248670,486454836] size = 44206166 - Batch 12 pq = [ 31191, 32578] index = [ 486454836,530679331] size = 44224495 - Batch 13 pq = [ 32578, 33908] index = [ 530679331,574893186] size = 44213855 - Batch 14 pq = [ 33908, 34980] index = [ 574893186,611817690] size = 36924504 - Task number: 56 - Buffer size: 11059200 - Buffer per thread: 2 - We computed 19592858 shell quartets total. - Whereas there are 10841496 unique shell quartets. - 80.72 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 375 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 1 - - Minimum eigenvalue in the overlap matrix is 6.4103823654E-05. - Reciprocal condition number of the overlap matrix is 8.4288798701E-06. - Using symmetric orthogonalization. - - ==> Pre-Iterations <== - - SCF Guess: Core (One-Electron) Hamiltonian. - - ------------------------------------------------------- - Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc - ------------------------------------------------------- - Ag 50 50 5 5 5 0 - B1g 40 40 3 3 3 0 - B2g 24 24 1 1 1 0 - B3g 18 18 1 1 1 0 - Au 18 18 1 1 1 0 - B1u 24 24 1 1 1 0 - B2u 40 40 4 4 4 0 - B3u 50 50 5 5 5 0 - ------------------------------------------------------- - Total 264 264 21 21 21 0 - ------------------------------------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - Occupation by irrep: - Ag B1g B2g B3g Au B1u B2u B3u - DOCC [ 7, 4, 0, 0, 0, 0, 4, 6 ] - - @RHF iter 1: -183.42820045987423 -1.83428e+02 9.29231e-02 DIIS - Occupation by irrep: - Ag B1g B2g B3g Au B1u B2u B3u - DOCC [ 6, 2, 1, 1, 1, 1, 4, 5 ] - - @RHF iter 2: -183.38422649308154 4.39740e-02 5.20693e-02 DIIS - Occupation by irrep: - Ag B1g B2g B3g Au B1u B2u B3u - DOCC [ 6, 3, 1, 1, 0, 1, 4, 5 ] - - @RHF iter 3: -222.42782880271577 -3.90436e+01 3.68428e-02 DIIS - @RHF iter 4: -229.70358300530648 -7.27575e+00 1.29069e-02 DIIS - @RHF iter 5: -230.63342272595952 -9.29840e-01 4.79948e-03 DIIS - @RHF iter 6: -230.76996290432265 -1.36540e-01 1.17112e-03 DIIS - @RHF iter 7: -230.77820366382909 -8.24076e-03 3.19388e-04 DIIS - @RHF iter 8: -230.77874598687450 -5.42323e-04 4.86812e-05 DIIS - @RHF iter 9: -230.77877094823441 -2.49614e-05 8.86456e-06 DIIS - @RHF iter 10: -230.77877190134399 -9.53110e-07 1.82732e-06 DIIS - @RHF iter 11: -230.77877193800629 -3.66623e-08 4.71839e-07 DIIS - @RHF iter 12: -230.77877194013521 -2.12893e-09 8.42835e-08 DIIS - @RHF iter 13: -230.77877194023148 -9.62643e-11 1.66959e-08 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1Ag -11.235496 1B3u -11.234932 1B2u -11.234932 - 2Ag -11.233713 1B1g -11.233713 2B3u -11.233116 - 3Ag -1.145955 3B3u -1.011533 2B2u -1.011533 - 4Ag -0.821558 2B1g -0.821558 5Ag -0.706442 - 4B3u -0.643094 3B2u -0.615684 5B3u -0.585668 - 4B2u -0.585668 1B1u -0.499283 6Ag -0.493060 - 3B1g -0.493059 1B3g -0.334622 1B2g -0.334622 - - Virtual: - - 1Au 0.127648 2B1u 0.127648 7Ag 0.146037 - 6B3u 0.169950 5B2u 0.169950 8Ag 0.201294 - 4B1g 0.201294 7B3u 0.221712 2B2g 0.329042 - 5B1g 0.359270 9Ag 0.359270 6B2u 0.394441 - 10Ag 0.418151 8B3u 0.418232 7B2u 0.418232 - 3B1u 0.432226 3B2g 0.475034 2B3g 0.475034 - 11Ag 0.508282 9B3u 0.522305 8B2u 0.522305 - 10B3u 0.552256 4B1u 0.573509 2Au 0.573509 - 6B1g 0.588010 12Ag 0.588010 11B3u 0.595100 - 9B2u 0.595100 5B1u 0.624491 13Ag 0.641632 - 7B1g 0.641632 8B1g 0.641751 14Ag 0.642398 - 4B2g 0.667238 12B3u 0.701303 15Ag 0.725470 - 9B1g 0.725470 10B2u 0.748352 13B3u 0.748352 - 3B3g 0.842660 5B2g 0.859222 4B3g 0.859222 - 14B3u 0.904305 11B2u 0.904305 10B1g 0.948280 - 6B1u 0.956673 3Au 0.956673 15B3u 0.995268 - 16Ag 1.006114 17Ag 1.030327 11B1g 1.030327 - 12B2u 1.084580 7B1u 1.122068 16B3u 1.131236 - 6B2g 1.211557 8B1u 1.217288 4Au 1.217288 - 12B1g 1.228450 18Ag 1.228450 7B2g 1.292833 - 5B3g 1.292833 13B2u 1.311547 17B3u 1.311547 - 19Ag 1.312588 18B3u 1.379006 14B2u 1.379006 - 15B2u 1.479881 13B1g 1.490835 19B3u 1.504851 - 16B2u 1.504851 6B3g 1.507817 8B2g 1.507817 - 20Ag 1.510887 14B1g 1.510887 9B1u 1.590291 - 5Au 1.590291 21Ag 1.606835 15B1g 1.606835 - 20B3u 1.618773 21B3u 1.624534 17B2u 1.624534 - 22Ag 1.727368 16B1g 1.727368 23Ag 1.737111 - 9B2g 1.767366 6Au 1.808378 22B3u 1.890134 - 17B1g 2.086934 18B1g 2.185176 24Ag 2.185176 - 23B3u 2.219758 24B3u 2.291281 18B2u 2.291281 - 10B1u 2.333248 25Ag 2.364851 10B2g 2.443557 - 7B3g 2.443557 19B2u 2.464392 25B3u 2.469484 - 20B2u 2.469484 11B1u 2.536212 7Au 2.536212 - 8B3g 2.603349 26Ag 2.663787 19B1g 2.739796 - 27Ag 2.739796 26B3u 2.775113 21B2u 2.775114 - 12B1u 2.794675 11B2g 2.840322 28Ag 2.903314 - 20B1g 2.903314 22B2u 2.931523 8Au 2.950128 - 13B1u 2.950128 14B1u 2.992780 12B2g 3.002817 - 9B3g 3.002817 27B3u 3.030383 23B2u 3.030383 - 13B2g 3.063153 10B3g 3.063153 29Ag 3.086076 - 28B3u 3.105216 30Ag 3.159426 21B1g 3.159426 - 15B1u 3.225815 14B2g 3.230321 11B3g 3.230321 - 31Ag 3.298164 22B1g 3.298164 24B2u 3.318032 - 29B3u 3.318032 32Ag 3.340735 16B1u 3.375117 - 9Au 3.375117 25B2u 3.378346 30B3u 3.385169 - 26B2u 3.385169 33Ag 3.402214 23B1g 3.402214 - 34Ag 3.425255 17B1u 3.445274 10Au 3.445274 - 31B3u 3.453321 12B3g 3.457988 24B1g 3.503465 - 11Au 3.610998 18B1u 3.610998 15B2g 3.618943 - 12Au 3.658540 32B3u 3.663712 27B2u 3.663712 - 35Ag 3.689328 25B1g 3.689328 33B3u 3.709146 - 28B2u 3.709146 13B3g 3.712564 16B2g 3.712564 - 34B3u 3.768534 26B1g 3.903447 36Ag 3.903447 - 14B3g 3.914881 17B2g 3.917128 37Ag 4.053910 - 13Au 4.060373 15B3g 4.093112 18B2g 4.093112 - 29B2u 4.105578 35B3u 4.105578 19B1u 4.117139 - 30B2u 4.118802 38Ag 4.128363 27B1g 4.128363 - 28B1g 4.128839 20B1u 4.167989 14Au 4.167989 - 36B3u 4.170429 19B2g 4.206804 16B3g 4.206804 - 37B3u 4.322830 31B2u 4.322830 38B3u 4.371870 - 29B1g 4.416714 21B1u 4.423074 15Au 4.423074 - 39Ag 4.459844 30B1g 4.459844 40Ag 4.481018 - 32B2u 4.495884 20B2g 4.506388 31B1g 4.538940 - 41Ag 4.538940 39B3u 4.563412 17B3g 4.661487 - 21B2g 4.661487 22B1u 4.662707 16Au 4.662707 - 33B2u 4.669413 40B3u 4.669413 32B1g 4.681232 - 42Ag 4.681233 43Ag 4.882248 44Ag 4.884294 - 33B1g 4.884294 23B1u 4.996063 22B2g 5.052514 - 34B2u 5.059700 41B3u 5.059700 42B3u 5.101513 - 35B2u 5.101513 23B2g 5.115284 18B3g 5.115284 - 17Au 5.162908 36B2u 5.257095 45Ag 5.317873 - 34B1g 5.361025 43B3u 5.370372 24B1u 5.370912 - 18Au 5.370912 46Ag 5.415373 35B1g 5.415373 - 44B3u 5.527034 37B2u 5.527034 38B2u 5.735500 - 45B3u 5.735500 24B2g 5.806307 36B1g 6.057350 - 47Ag 6.057350 46B3u 6.086938 48Ag 6.263249 - 37B1g 6.263249 38B1g 6.355832 39B2u 6.503594 - 47B3u 6.503594 48B3u 6.847676 39B1g 7.316359 - 49Ag 9.426022 40B2u 12.985746 49B3u 12.985746 - 50Ag 13.519165 40B1g 13.519165 50B3u 16.116813 - - Final Occupation by Irrep: - Ag B1g B2g B3g Au B1u B2u B3u - DOCC [ 6, 3, 1, 1, 0, 1, 4, 5 ] - - @RHF Final Energy: -230.77877194023148 - - => Energetics <= - - Nuclear Repulsion Energy = 203.1825627167348216 - One-Electron Energy = -712.9041843614339768 - Two-Electron Energy = 278.9428497044676760 - Total Energy = -230.7787719402314792 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - Nuclear Dipole Moment: [e a0] - X: -0.0000 Y: 0.0000 Z: 0.0000 - - Electronic Dipole Moment: [e a0] - X: 0.0000 Y: 0.0000 Z: 0.0000 - - Dipole Moment: [e a0] - X: -0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 - - Dipole Moment: [D] - X: -0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 - - -*** tstop() called on n093 at Tue Feb 6 12:11:14 2024 -Module time: - user time = 120.74 seconds = 2.01 minutes - system time = 54.43 seconds = 0.91 minutes - total time = 171 seconds = 2.85 minutes -Total time: - user time = 120.74 seconds = 2.01 minutes - system time = 54.43 seconds = 0.91 minutes - total time = 171 seconds = 2.85 minutes -Difference between us and PSI4: 1.7290062714891974e-09