* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * janpa: A cross-platform open-source implementation of NPA * * and other electronic structure analysis methods with Java * * A part of JANPA package, http://janpa.sourceforge.net * * Version: 2.01 (15-10-2018) * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * (c) Tymofii Nikolaienko, 2014-2018 If any results obtained with this program are published, or for any other reasons, please, cite this work as: 1) T.Y.Nikolaienko, L.A.Bulavin; Int. J. Quantum Chem. (2018), e25798, DOI: 10.1002/qua.25798 2) T.Y.Nikolaienko, L.A.Bulavin, D.M.Hovorun; Comput.Theor.Chem.(2014), V.1050, P.15-22, DOI: 10.1016/j.comptc.2014.10.002 * * * Settings used in this run: -i: input.molden -npacharges: (empty) -NAO_Molden_File: (empty) -LHO_Molden_File: (empty) -CLPO_Molden_File: CLPO.molden -PrintGeom: false -WibergBondOrders_File: (empty) -ignoreFock: true -D_Matrix_File: (empty) -S_Matrix_File: (empty) -SDS_Matrix_File: (empty) -PNAO_OverlapMatrix_File: (empty) -PNAO_SDS_Matrix_File: (empty) -NMB_old_Overlap_Matrix_File: (empty) -NMB_old_SDS_Matrix_File: (empty) -NRB_old_Overlap_Matrix_File: (empty) -NRB_new_Overlap_Matrix_File: (empty) -S_Matrix_after_ON2_File: (empty) -SDS_Matrix_after_ON2_File: (empty) -NRB_Overlap_after_OW_heavy_File: (empty) -NRB_Overlap_after_Schmidt2_File: (empty) -NRB_Overlap_after_OW2_final_File: (empty) -OW2_File: (empty) -S_Matrix_after_OW2_File: (empty) -SDS_Matrix_after_OW2_File: (empty) -SDS_NAO_File: (empty) -NAO2AO_File: (empty) -PNAO2AO_File: (empty) -CLPO2LHO_File: (empty) -LHO2NAO_File: (empty) -LPO2AHO_File: (empty) -AHO2NAO_File: (empty) -Fock_AO_File: (empty) -Fock_NAO_File: (empty) -printnmbfock: false -PNAO_Molden_File: (empty) -AHO_Molden_File: (empty) -LPO_Molden_File: (empty) -MatrixMaxValuesPerLine: 0 -MatrixFloatNumberFormat: %.5f -RyOccPrintThreshold: 1.00E-03 -HybrOptOccConvThresh: 1.00E-05 -HybrOptNaxIter: 1000 -verboseprint: false -directNRBwsw: false -heavyNRBthreshold: 1.00E-04 -DontUseLDL: false -forcesymmetric: false -overlap_straightforward: false -p: (empty) * * * Loading MOLDEN from input.molden Basis functions are spherical: true Total number of basis functions: 121 Total number of different contractions (radial parts): 45 Highest angular momentum: f (Lmax = 3) Total number of MO: 121 Data loaded successfully Number of basis functions: 121; number of molecular orbitals: 121 Building overlap S and dipole matrices... Overlap & dipole integrals evaluated in 0.020 seconds Checking whether the basis functions are unity-normalized... Maximum deviation of the basis function norm2 from unity: BFN 31 (0-based num.), max|norm2-1| = 1.440E-10 Checking for the eigenvalues (linear (in)dependency) of the basis function overlap matrix... The smallest eigenvalue of the basis function overlap matrix: 1.631E-04 Checking whether the orbitals are unity-normalized... Checking MO overlap matrix... Maximum of MO |norm2-1|: 3.184E-09 (MO 1) Maximum absolute value of off-diagonal MO overlap element: 3.246E-09 (< MO 1 | MO 117 >) First-order reduced density matrix is OK. Building density matrix D... done. Building D.S... done. Total number of electrons: 21.999800 Sum of electrons charges and the nuclei charges: 0.00020 Performing Mulliken and Lowdin population analyses... Atom Mulliken Lowdin Mulliken Lowdin Population Population Charge Charge C1 5.92689 6.28548 0.07311 -0.28548 N2 7.38337 6.70867 -0.38337 0.29133 H3 0.78483 1.01304 0.21517 -0.01304 H4 0.78482 1.01304 0.21518 -0.01304 N5 7.11989 6.97957 -0.11989 0.02043 Building S.D.S... done. * * * Creating NAOs STEP 1. Produce PNAOs Total number of natural functions produced: 121 Sorting PNAOs... STEP 2. Split PNAOs into NMB / NRB sets Number of basis functions in teh Natural Minimal Basis (NMB) set for each center: center 1: 2 of s | 3 of p | 0 of d | 0 of f | 0 of g | center 2: 2 of s | 3 of p | 0 of d | 0 of f | 0 of g | center 3: 1 of s | 0 of p | 0 of d | 0 of f | 0 of g | center 4: 1 of s | 0 of p | 0 of d | 0 of f | 0 of g | center 5: 2 of s | 3 of p | 0 of d | 0 of f | 0 of g | In total: NMB set has 17 functions, NRB set has 104 functions; Trace of the PNAO overlap matrix: 121.0000000 (should be equal to 121, the total number of PNAOs) The trace of SDS matrix in PNAO basis = 41.219799616655976 STEP 3. Weighted orthogonalization of NMB PNAOs min weight of NMB PNAO = 1.4800236631091124 STEP 4. Schmidt orthogonalization of NRBs to new NMBs STEP 5. Intracenter naturalization of new NRBs Total number of natural functions produced: 104 STEP 6. Weighted orthogonalization of naturalized NRBs Maximum weight of NRB function = 7.15573E-02 min weight = 3.3216169988295626E-4 |S_NRB - 1| = 2.95049E-12 (Should be VERY close to zero!) STEP 7. Final Intracenter Natural Transformation withing the full set of functions Total number of natural functions produced: 121 SQRT{ SUM[(NaoOverlap_ij - delta_ij)^2] } = 2.42e-12 (should be VERY close to zero) max_offdiag = 3.23e-13 (should be VERY close to zero) * * * Final NAO occupancies and leading AO terms: NAO # Name Occupancy Leading term 1 A1*: R1*s(0) 0.0001742 (-13.60)*BF[4 = A1: R4*s(0)] 2 A1*: R2*s(0) 0.0004824 (-10.76)*BF[4 = A1: R4*s(0)] 3 A1*: R3*s(0) 0.0065059 (9.04)*BF[4 = A1: R4*s(0)] 4 A1: R4*s(0) 0.7899023 (0.96)*BF[3 = A1: R3*s(0)] 5 A1: R5*s(0) 1.9981822 (0.63)*BF[2 = A1: R2*s(0)] 6 A1*: R6*p(0) 0.0003550 (-4.71)*BF[12 = A1: R8*p(0)] 7 A1*: R6*p(1) 0.0003618 (-6.05)*BF[13 = A1: R8*p(1)] 8 A1*: R6*p(-1) 0.0002941 (-2.66)*BF[14 = A1: R8*p(-1)] 9 A1*: R7*p(0) 0.0114647 (-1.99)*BF[12 = A1: R8*p(0)] 10 A1*: R7*p(1) 0.0151279 (-2.54)*BF[13 = A1: R8*p(1)] 11 A1*: R7*p(-1) 0.0049883 (-1.12)*BF[14 = A1: R8*p(-1)] 12 A1: R8*p(0) 0.9155751 (0.67)*BF[6 = A1: R6*p(0)] 13 A1: R8*p(1) 0.9117546 (0.73)*BF[7 = A1: R6*p(1)] 14 A1: R8*p(-1) 0.9305516 (0.58)*BF[8 = A1: R6*p(-1)] 15 A1*: R9*d(0) 0.0004926 (-17.88)*BF[4 = A1: R4*s(0)] 16 A1*: R9*d(1) 0.0004283 (2.08)*BF[21 = A1: R10*d(1)] 17 A1*: R9*d(-1) 0.0004291 (2.63)*BF[22 = A1: R10*d(-1)] 18 A1*: R9*d(2) 0.0003805 (-7.77)*BF[4 = A1: R4*s(0)] 19 A1*: R9*d(-2) 0.0004985 (30.11)*BF[4 = A1: R4*s(0)] 20 A1*: R10*d(0) 0.0031760 (-9.86)*BF[4 = A1: R4*s(0)] 21 A1*: R10*d(1) 0.0034512 (0.96)*BF[21 = A1: R10*d(1)] 22 A1*: R10*d(-1) 0.0033793 (1.29)*BF[22 = A1: R10*d(-1)] 23 A1*: R10*d(2) 0.0029660 (-4.27)*BF[4 = A1: R4*s(0)] 24 A1*: R10*d(-2) 0.0025377 (16.55)*BF[4 = A1: R4*s(0)] 25 A1*: R11*f(0) 0.0008074 (1.32)*BF[25 = A1: R11*f(0)] 26 A1*: R11*f(1) 0.0006606 (-1.64)*BF[9 = A1: R7*p(0)] 27 A1*: R11*f(-1) 0.0008849 (-2.39)*BF[10 = A1: R7*p(1)] 28 A1*: R11*f(2) 0.0006460 (1.20)*BF[28 = A1: R11*f(2)] 29 A1*: R11*f(-2) 0.0011356 (1.51)*BF[29 = A1: R11*f(-2)] 30 A1*: R11*f(3) 0.0015596 (-3.73)*BF[10 = A1: R7*p(1)] 31 A1*: R11*f(-3) 0.0016083 (2.33)*BF[9 = A1: R7*p(0)] 32 A2*: R12*s(0) 0.0001522 (16.58)*BF[36 = A2: R16*s(0)] 33 A2*: R13*s(0) 0.0003642 (-9.72)*BF[36 = A2: R16*s(0)] 34 A2*: R14*s(0) 0.0040841 (-7.89)*BF[35 = A2: R15*s(0)] 35 A2: R15*s(0) 1.3548796 (0.65)*BF[34 = A2: R14*s(0)] 36 A2: R16*s(0) 1.9986142 (0.65)*BF[33 = A2: R13*s(0)] 37 A2*: R17*p(0) 0.0009600 (5.69)*BF[4 = A1: R4*s(0)] 38 A2*: R17*p(1) 0.0006308 (6.92)*BF[4 = A1: R4*s(0)] 39 A2*: R17*p(-1) 0.0010328 (3.64)*BF[42 = A2: R18*p(-1)] 40 A2*: R18*p(0) 0.0102012 (-2.42)*BF[43 = A2: R19*p(0)] 41 A2*: R18*p(1) 0.0060872 (-2.91)*BF[44 = A2: R19*p(1)] 42 A2*: R18*p(-1) 0.0124045 (-2.11)*BF[45 = A2: R19*p(-1)] 43 A2: R19*p(0) 1.4820505 (0.55)*BF[37 = A2: R17*p(0)] 44 A2: R19*p(1) 1.3165097 (0.58)*BF[38 = A2: R17*p(1)] 45 A2: R19*p(-1) 1.6052390 (0.52)*BF[39 = A2: R17*p(-1)] 46 A2*: R20*d(0) 0.0003650 (1.60)*BF[51 = A2: R21*d(0)] 47 A2*: R20*d(1) 0.0003544 (2.03)*BF[35 = A2: R15*s(0)] 48 A2*: R20*d(-1) 0.0003428 (1.77)*BF[53 = A2: R21*d(-1)] 49 A2*: R20*d(2) 0.0003303 (2.09)*BF[54 = A2: R21*d(2)] 50 A2*: R20*d(-2) 0.0003256 (-2.04)*BF[4 = A1: R4*s(0)] 51 A2*: R21*d(0) 0.0102117 (-2.24)*BF[35 = A2: R15*s(0)] 52 A2*: R21*d(1) 0.0086112 (-2.77)*BF[64 = A3: R24*s(0)] 53 A2*: R21*d(-1) 0.0058646 (1.49)*BF[53 = A2: R21*d(-1)] 54 A2*: R21*d(2) 0.0058143 (1.76)*BF[54 = A2: R21*d(2)] 55 A2*: R21*d(-2) 0.0107971 (-3.39)*BF[4 = A1: R4*s(0)] 56 A2*: R22*f(0) 0.0005428 (1.28)*BF[56 = A2: R22*f(0)] 57 A2*: R22*f(1) 0.0007478 (2.81)*BF[35 = A2: R15*s(0)] 58 A2*: R22*f(-1) 0.0005299 (1.26)*BF[58 = A2: R22*f(-1)] 59 A2*: R22*f(2) 0.0006012 (1.33)*BF[35 = A2: R15*s(0)] 60 A2*: R22*f(-2) 0.0005693 (1.34)*BF[60 = A2: R22*f(-2)] 61 A2*: R22*f(3) 0.0005961 (3.34)*BF[35 = A2: R15*s(0)] 62 A2*: R22*f(-3) 0.0005068 (1.39)*BF[62 = A2: R22*f(-3)] 63 A3*: R23*s(0) 0.0002637 (4.45)*BF[65 = A3: R25*s(0)] 64 A3*: R24*s(0) 0.0016901 (-2.95)*BF[64 = A3: R24*s(0)] 65 A3: R25*s(0) 0.5914083 (1.02)*BF[64 = A3: R24*s(0)] 66 A3*: R26*p(0) 0.0003243 (3.49)*BF[64 = A3: R24*s(0)] 67 A3*: R26*p(1) 0.0002358 (-1.43)*BF[67 = A3: R26*p(1)] 68 A3*: R26*p(-1) 0.0005131 (4.23)*BF[64 = A3: R24*s(0)] 69 A3*: R27*p(0) 0.0009168 (-7.79)*BF[64 = A3: R24*s(0)] 70 A3*: R27*p(1) 0.0008947 (1.90)*BF[70 = A3: R27*p(1)] 71 A3*: R27*p(-1) 0.0010140 (-9.41)*BF[64 = A3: R24*s(0)] 72 A3*: R28*d(0) 0.0000658 (2.16)*BF[64 = A3: R24*s(0)] 73 A3*: R28*d(1) 0.0001049 (4.93)*BF[64 = A3: R24*s(0)] 74 A3*: R28*d(-1) 0.0000567 (1.42)*BF[74 = A3: R28*d(-1)] 75 A3*: R28*d(2) 0.0000685 (2.02)*BF[64 = A3: R24*s(0)] 76 A3*: R28*d(-2) 0.0000793 (1.31)*BF[76 = A3: R28*d(-2)] 77 A4*: R29*s(0) 0.0002638 (4.45)*BF[79 = A4: R31*s(0)] 78 A4*: R30*s(0) 0.0016902 (-2.95)*BF[78 = A4: R30*s(0)] 79 A4: R31*s(0) 0.5914055 (1.02)*BF[78 = A4: R30*s(0)] 80 A4*: R32*p(0) 0.0003162 (-2.21)*BF[78 = A4: R30*s(0)] 81 A4*: R32*p(1) 0.0005335 (4.79)*BF[78 = A4: R30*s(0)] 82 A4*: R32*p(-1) 0.0002235 (-1.52)*BF[78 = A4: R30*s(0)] 83 A4*: R33*p(0) 0.0010255 (4.90)*BF[78 = A4: R30*s(0)] 84 A4*: R33*p(1) 0.0004900 (-10.68)*BF[78 = A4: R30*s(0)] 85 A4*: R33*p(-1) 0.0013099 (-3.46)*BF[35 = A2: R15*s(0)] 86 A4*: R34*d(0) 0.0000875 (-2.11)*BF[78 = A4: R30*s(0)] 87 A4*: R34*d(1) 0.0000785 (-1.32)*BF[35 = A2: R15*s(0)] 88 A4*: R34*d(-1) 0.0000687 (-2.48)*BF[78 = A4: R30*s(0)] 89 A4*: R34*d(2) 0.0000668 (-2.97)*BF[78 = A4: R30*s(0)] 90 A4*: R34*d(-2) 0.0000738 (-3.50)*BF[78 = A4: R30*s(0)] 91 A5*: R35*s(0) 0.0001426 (17.75)*BF[95 = A5: R39*s(0)] 92 A5*: R36*s(0) 0.0003824 (-9.69)*BF[95 = A5: R39*s(0)] 93 A5*: R37*s(0) 0.0087683 (-6.07)*BF[95 = A5: R39*s(0)] 94 A5: R38*s(0) 1.5832634 (0.66)*BF[93 = A5: R37*s(0)] 95 A5: R39*s(0) 1.9986072 (0.66)*BF[92 = A5: R36*s(0)] 96 A5*: R40*p(0) 0.0004755 (-11.45)*BF[4 = A1: R4*s(0)] 97 A5*: R40*p(1) 0.0004655 (-15.38)*BF[4 = A1: R4*s(0)] 98 A5*: R40*p(-1) 0.0004933 (3.06)*BF[101 = A5: R41*p(-1)] 99 A5*: R41*p(0) 0.0070754 (2.84)*BF[4 = A1: R4*s(0)] 100 A5*: R41*p(1) 0.0080853 (3.78)*BF[4 = A1: R4*s(0)] 101 A5*: R41*p(-1) 0.0059697 (-1.26)*BF[104 = A5: R42*p(-1)] 102 A5: R42*p(0) 1.2356160 (0.56)*BF[96 = A5: R40*p(0)] 103 A5: R42*p(1) 1.3241053 (0.59)*BF[97 = A5: R40*p(1)] 104 A5: R42*p(-1) 1.1330735 (0.52)*BF[98 = A5: R40*p(-1)] 105 A5*: R43*d(0) 0.0002858 (2.10)*BF[4 = A1: R4*s(0)] 106 A5*: R43*d(1) 0.0002729 (1.25)*BF[111 = A5: R44*d(1)] 107 A5*: R43*d(-1) 0.0002745 (1.46)*BF[112 = A5: R44*d(-1)] 108 A5*: R43*d(2) 0.0002699 (1.73)*BF[113 = A5: R44*d(2)] 109 A5*: R43*d(-2) 0.0003044 (-3.45)*BF[4 = A1: R4*s(0)] 110 A5*: R44*d(0) 0.0076340 (-1.54)*BF[94 = A5: R38*s(0)] 111 A5*: R44*d(1) 0.0063677 (1.04)*BF[111 = A5: R44*d(1)] 112 A5*: R44*d(-1) 0.0074578 (1.20)*BF[112 = A5: R44*d(-1)] 113 A5*: R44*d(2) 0.0087642 (1.41)*BF[113 = A5: R44*d(2)] 114 A5*: R44*d(-2) 0.0123139 (-2.57)*BF[4 = A1: R4*s(0)] 115 A5*: R45*f(0) 0.0003799 (1.15)*BF[115 = A5: R45*f(0)] 116 A5*: R45*f(1) 0.0003510 (1.10)*BF[116 = A5: R45*f(1)] 117 A5*: R45*f(-1) 0.0003943 (1.15)*BF[117 = A5: R45*f(-1)] 118 A5*: R45*f(2) 0.0003718 (1.13)*BF[118 = A5: R45*f(2)] 119 A5*: R45*f(-2) 0.0004389 (1.24)*BF[119 = A5: R45*f(-2)] 120 A5*: R45*f(3) 0.0005206 (1.69)*BF[3 = A1: R3*s(0)] 121 A5*: R45*f(-3) 0.0005228 (1.37)*BF[121 = A5: R45*f(-3)] trace = 21.99980000047096 Final electron populations and NPA charges: Center Nuclear Electron NMB NPA charge population population charge C1 6.0 5.6107618 5.5459659 0.3892382404 N2 7.0 7.8403209 7.7572929 -0.8403209443 H3 1.0 0.5976361 0.5914083 0.4023638511 H4 1.0 0.5976334 0.5914055 0.4023666271 N5 7.0 7.3534478 7.2746655 -0.3534477746 Angular momentum contributions of the total atomic population: Cntr s p d f g C1 2.7952469 2.7904732 0.0177392 0.0073024 0.0000000 N2 3.3580942 4.4351158 0.0430170 0.0040939 0.0000000 H3 0.5933621 0.0038987 0.0003753 0.0000000 0.0000000 H4 0.5933594 0.0038987 0.0003753 0.0000000 0.0000000 N5 3.5911639 3.7153596 0.0439449 0.0029794 0.0000000 * * * Wiberg-Mayer bond indices: Centr. A/B 1 2 3 4 5 1 ( 3.6447) 1.0792 0.0018 0.0018 2.5619 2 ( 2.7513) 0.7725 0.7725 0.1270 3 ( 0.7944) 0.0003 0.0198 4 ( 0.7944) 0.0198 5 ( 2.7285) * * * Creating LPOs (Localized Property-optimized Orbitals) Creating initial guess... Optimizing LPOs... Finding an optimal hybrid pairing... 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 90 106 41 34 99 95 94 104 96 93 35 101 102 103 116 114 105 107 118 110 109 44 98 100 97 119 51 117 113 33 57 68 108 29 3 10 84 62 88 92 77 2 64 78 21 74 87 91 81 82 70 26 63 112 111 80 69 30 76 67 79 71 37 52 42 86 83 59 31 56 50 61 -1 120 45 89 58 40 43 60 55 48 49 66 36 115 65 46 38 75 0 47 39 9 6 5 8 24 22 4 23 11 12 13 7 16 1 17 32 20 19 54 53 28 15 85 14 27 18 25 73 LPO iteration 1: hybrids reconnected, target function = 41.8791928 Iterative optimization of atomic hybrids Target Total max.atomic Total max.atomic Nxt.step Itr. function new-old ||Unew-U||^2 ||unew-u||^2 ||Dnew-D||^2 ||dnew-d||^2 lambda 1 41.8792 +4.2e+01 5.514165 0.0837887 0.04250 0.0257458 (none) 2 41.8830 +3.9e-03 3.290216 0.0469228 0.00992 0.0036360 (none) 3 41.8836 +6.0e-04 2.188981 0.0338712 0.00690 0.0028190 (none) 4 41.8840 +3.7e-04 1.709782 0.0280359 0.00552 0.0024626 (none) 5 41.8843 +2.5e-04 1.459590 0.0233148 0.00409 0.0019381 (none) 6 41.8844 +1.7e-04 1.239149 0.0172355 0.00313 0.0016375 (none) 7 41.8845 +1.2e-04 1.041097 0.0140832 0.00257 0.0012823 (none) 8 41.8846 +8.2e-05 0.888973 0.0128555 0.00220 0.0010150 (none) 9 41.8847 +5.8e-05 0.787688 0.0113707 0.00196 0.0008303 (none) 10 41.8847 +4.2e-05 0.724059 0.0099597 0.00181 0.0006903 (none) 11 41.8848 +3.1e-05 0.684836 0.0087299 0.00174 0.0006206 (none) 12 41.8848 +2.3e-05 0.660394 0.0084851 0.00171 0.0006989 (none) 13 41.8848 +1.8e-05 0.643766 0.0085889 0.00169 0.0007846 (none) 14 41.8848 +1.5e-05 0.628530 0.0085796 0.00167 0.0008585 (none) 15 41.8848 +1.2e-05 0.607977 0.0083993 0.00161 0.0008879 (none) 16 41.8848 +1.0e-05 0.576995 0.0080963 0.00147 0.0008418 (none) 17 41.8848 +8.9e-06 << Converged! (threshold = 1.00e-05) >> Optimization of hybrids finished LPO iteration 1: hybrids optimized, target function = 41.8848424 Finding an optimal hybrid pairing... 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 90 108 100 34 99 95 94 104 112 93 35 101 102 103 116 114 105 120 118 110 109 44 98 91 97 119 96 117 106 33 53 89 86 29 3 10 62 79 88 92 77 84 64 78 21 74 87 75 81 82 70 73 63 30 111 115 69 66 76 67 65 71 36 52 42 60 57 59 80 56 50 61 85 51 45 47 58 40 43 37 68 48 49 113 41 72 32 46 38 31 0 23 39 9 6 5 26 24 22 4 2 11 12 13 7 16 28 -1 1 20 19 54 8 83 15 55 14 27 18 25 17 LPO iteration 2: hybrids reconnected, target function = 41.8848443 Done! (in 1 iterations) *** Summary of LPO results LPO D e s c r i p t i o n Occupancy Composition 1 (BD) C1-N5, Io = 0.8484 0.00042 h1@C1 * (-0.2753) + h91@N5 * ( 0.9613) 2 C1-N5, antibonding (NB) 0.00007 h1@C1 * (-0.9613) + h91@N5 * (-0.2753) 3 (BD) C1-N5, Io = 0.9517 0.00044 h2@C1 * ( 0.9878) + h109@N5 * (-0.1554) 4 C1-N5, antibonding (NB) 0.00029 h2@C1 * (-0.1554) + h109@N5 * (-0.9878) 5 (BD) C1-N5, Io = 0.6116 0.00847 h3@C1 * ( 0.4407) + h101@N5 * ( 0.8977) 6 C1-N5, antibonding (NB) 0.00282 h3@C1 * (-0.8977) + h101@N5 * ( 0.4407) 7 (BD) C1-N2, Io = 0.1954 1.96372 h4@C1 * ( 0.6343) + h35@N2 * ( 0.7731) 8 C1-N2, antibonding (NB) 0.04456 h4@C1 * (-0.7731) + h35@N2 * ( 0.6343) 9 (BD) C1-N5, Io = 0.9997 1.99874 h5@C1 * ( 0.9999) + h100@N5 * (-0.0121) 10 C1-N5, antibonding (NB) 0.00580 h5@C1 * (-0.0121) + h100@N5 * (-0.9999) 11 (BD) C1-N5, Io = 0.5102 0.00054 h6@C1 * ( 0.4949) + h96@N5 * ( 0.8690) 12 C1-N5, antibonding (NB) 0.00021 h6@C1 * (-0.8690) + h96@N5 * ( 0.4949) 13 (BD) C1-N5, Io = 1.0000 1.99870 h7@C1 * (-0.0046) + h95@N5 * ( 1.0000) 14 C1-N5, antibonding (NB) 0.00112 h7@C1 * (-1.0000) + h95@N5 * (-0.0046) 15 (BD) C1-N5, Io = 0.8306 0.00062 h8@C1 * ( 0.9567) + h105@N5 * (-0.2910) 16 C1-N5, antibonding (NB) 0.00029 h8@C1 * (-0.2910) + h105@N5 * (-0.9567) 17 (BD) C1-N5, Io = 0.1298 0.00335 h9@C1 * ( 0.7516) + h113@N5 * (-0.6596) 18 C1-N5, antibonding (NB) 0.00178 h9@C1 * (-0.6596) + h113@N5 * (-0.7516) 19 (BD) C1-N5, Io = 0.9842 1.94531 h10@C1 * ( 0.0888) + h94@N5 * ( 0.9961) 20 C1-N5, antibonding (NB) 0.00686 h10@C1 * (-0.9961) + h94@N5 * ( 0.0888) 21 (BD) C1-N2, Io = 0.9999 1.99875 h11@C1 * (-0.0064) + h36@N2 * ( 1.0000) 22 C1-N2, antibonding (NB) 0.00388 h11@C1 * (-1.0000) + h36@N2 * (-0.0064) 23 (BD) C1-N5, Io = 0.1268 1.96921 h12@C1 * (-0.6608) + h102@N5 * ( 0.7506) 24 C1-N5, antibonding (NB) 0.02784 h12@C1 * (-0.7506) + h102@N5 * (-0.6608) 25 (BD) C1-N5, Io = 0.0777 1.91413 h13@C1 * ( 0.6791) + h103@N5 * ( 0.7341) 26 C1-N5, antibonding (NB) 0.08438 h13@C1 * (-0.7341) + h103@N5 * ( 0.6791) 27 (BD) C1-N5, Io = 0.1399 1.93033 h14@C1 * ( 0.6558) + h104@N5 * ( 0.7549) 28 C1-N5, antibonding (NB) 0.18380 h14@C1 * (-0.7549) + h104@N5 * ( 0.6558) 29 (BD) C1-N5, Io = 0.2028 0.00030 h15@C1 * ( 0.6313) + h117@N5 * ( 0.7755) 30 C1-N5, antibonding (NB) 0.00020 h15@C1 * (-0.7755) + h117@N5 * ( 0.6313) 31 (BD) C1-N5, Io = 0.5161 0.00030 h16@C1 * ( 0.4919) + h115@N5 * ( 0.8707) 32 C1-N5, antibonding (NB) 0.00022 h16@C1 * (-0.8707) + h115@N5 * ( 0.4919) 33 (BD) C1-N5, Io = 0.8126 0.00062 h17@C1 * ( 0.9520) + h106@N5 * (-0.3061) 34 C1-N5, antibonding (NB) 0.00030 h17@C1 * (-0.3061) + h106@N5 * (-0.9520) 35 (BD) C1-N5, Io = 0.9318 0.00036 h18@C1 * ( 0.1846) + h121@N5 * ( 0.9828) 36 C1-N5, antibonding (NB) 0.00011 h18@C1 * (-0.9828) + h121@N5 * ( 0.1846) 37 (BD) C1-N5, Io = 0.7496 0.00052 h19@C1 * ( 0.9353) + h119@N5 * (-0.3538) 38 C1-N5, antibonding (NB) 0.00010 h19@C1 * (-0.3538) + h119@N5 * (-0.9353) 39 (BD) C1-N5, Io = 0.2444 0.00717 h20@C1 * ( 0.6147) + h111@N5 * ( 0.7888) 40 C1-N5, antibonding (NB) 0.00177 h20@C1 * (-0.7888) + h111@N5 * ( 0.6147) 41 (BD) C1-N5, Io = 0.2433 0.00715 h21@C1 * (-0.6151) + h110@N5 * ( 0.7885) 42 C1-N5, antibonding (NB) 0.00170 h21@C1 * (-0.7885) + h110@N5 * (-0.6151) 43 (BD) C1-N2, Io = 0.9981 1.83104 h22@C1 * ( 0.0311) + h45@N2 * ( 0.9995) 44 C1-N2, antibonding (NB) 0.00245 h22@C1 * (-0.9995) + h45@N2 * ( 0.0311) 45 (BD) C1-N5, Io = 0.1710 0.00855 h23@C1 * (-0.6438) + h99@N5 * ( 0.7652) 46 C1-N5, antibonding (NB) 0.00200 h23@C1 * (-0.7652) + h99@N5 * (-0.6438) 47 (BD) C1-N5, Io = 0.9078 0.00083 h24@C1 * ( 0.9767) + h92@N5 * (-0.2147) 48 C1-N5, antibonding (NB) 0.00033 h24@C1 * (-0.2147) + h92@N5 * (-0.9767) 49 (BD) C1-N5, Io = 0.6340 0.00060 h25@C1 * (-0.4278) + h98@N5 * ( 0.9039) 50 C1-N5, antibonding (NB) 0.00019 h25@C1 * (-0.9039) + h98@N5 * (-0.4278) 51 (BD) C1-N5, Io = 0.3947 0.00031 h26@C1 * (-0.5501) + h120@N5 * ( 0.8351) 52 C1-N5, antibonding (NB) 0.00022 h26@C1 * (-0.8351) + h120@N5 * (-0.5501) 53 (BD) C1-N5, Io = 0.9486 0.00139 h27@C1 * ( 0.1603) + h97@N5 * ( 0.9871) 54 C1-N5, antibonding (NB) 0.00021 h27@C1 * (-0.9871) + h97@N5 * ( 0.1603) 55 (BD) C1-N5, Io = 0.1895 0.00030 h28@C1 * ( 0.6366) + h118@N5 * ( 0.7712) 56 C1-N5, antibonding (NB) 0.00020 h28@C1 * (-0.7712) + h118@N5 * ( 0.6366) 57 (BD) C1-N5, Io = 0.4885 0.00028 h29@C1 * (-0.5057) + h107@N5 * ( 0.8627) 58 C1-N5, antibonding (NB) 0.00021 h29@C1 * (-0.8627) + h107@N5 * (-0.5057) 59 (BD) C1-N2, Io = 0.9221 0.00674 h30@C1 * ( 0.1974) + h34@N2 * ( 0.9803) 60 C1-N2, antibonding (NB) 0.00057 h30@C1 * (-0.9803) + h34@N2 * ( 0.1974) 61 (BD) C1-N2, Io = 0.8887 0.00582 h31@C1 * (-0.2359) + h54@N2 * ( 0.9718) 62 C1-N2, antibonding (NB) 0.00058 h31@C1 * (-0.9718) + h54@N2 * (-0.2359) 63 (BD) N2-H4, Io = 0.9858 0.00037 h32@N2 * ( 0.9964) + h90@H4 * (-0.0844) 64 N2-H4, antibonding (NB) 0.00003 h32@N2 * (-0.0844) + h90@H4 * (-0.9964) 65 (BD) N2-H4, Io = 0.9906 0.00014 h33@N2 * ( 0.9976) + h87@H4 * ( 0.0686) 66 N2-H4, antibonding (NB) 0.00003 h33@N2 * ( 0.0686) + h87@H4 * (-0.9976) 67 (BD) N2-H3, Io = 0.9689 0.00238 h37@N2 * ( 0.9922) + h63@H3 * ( 0.1248) 68 N2-H3, antibonding (NB) 0.00010 h37@N2 * ( 0.1248) + h63@H3 * (-0.9922) 69 (BD) N2-H4, Io = 0.9912 0.00063 h38@N2 * ( 0.9978) + h80@H4 * (-0.0663) 70 N2-H4, antibonding (NB) 0.00004 h38@N2 * (-0.0663) + h80@H4 * (-0.9978) 71 (BD) N2-H4, Io = 0.8723 0.00043 h39@N2 * ( 0.9676) + h89@H4 * ( 0.2527) 72 N2-H4, antibonding (NB) 0.00005 h39@N2 * ( 0.2527) + h89@H4 * (-0.9676) 73 (BD) N2-N5, Io = 0.9616 0.01118 h40@N2 * (-0.1386) + h93@N5 * ( 0.9904) 74 N2-N5, antibonding (NB) 0.00162 h40@N2 * (-0.9904) + h93@N5 * (-0.1386) 75 (BD) N2-H4, Io = 0.3669 0.00297 h41@N2 * ( 0.8267) + h78@H4 * ( 0.5626) 76 N2-H4, antibonding (NB) 0.00123 h41@N2 * ( 0.5626) + h78@H4 * (-0.8267) 77 (BD) N2-H4, Io = 0.9663 0.01632 h42@N2 * ( 0.9915) + h85@H4 * (-0.1299) 78 N2-H4, antibonding (NB) 0.00150 h42@N2 * (-0.1299) + h85@H4 * (-0.9915) 79 (BD) N2-H3, Io = 0.4098 1.94849 h43@N2 * ( 0.8396) + h65@H3 * ( 0.5432) 80 N2-H3, antibonding (NB) 0.02417 h43@N2 * ( 0.5432) + h65@H3 * (-0.8396) 81 (BD) N2-H4, Io = 0.4098 1.94849 h44@N2 * ( 0.8396) + h79@H4 * ( 0.5432) 82 N2-H4, antibonding (NB) 0.02417 h44@N2 * ( 0.5432) + h79@H4 * (-0.8396) 83 (BD) N2-H3, Io = 0.9838 0.00036 h46@N2 * ( 0.9959) + h75@H3 * (-0.0900) 84 N2-H3, antibonding (NB) 0.00006 h46@N2 * (-0.0900) + h75@H3 * (-0.9959) 85 (BD) N2-H4, Io = 0.7465 0.00020 h47@N2 * ( 0.9345) + h88@H4 * (-0.3560) 86 N2-H4, antibonding (NB) 0.00007 h47@N2 * (-0.3560) + h88@H4 * (-0.9345) 87 (BD) N2-H3, Io = 0.9821 0.00036 h48@N2 * ( 0.9955) + h76@H3 * ( 0.0947) 88 N2-H3, antibonding (NB) 0.00007 h48@N2 * ( 0.0947) + h76@H3 * (-0.9955) 89 (BD) N2-H4, Io = 0.7858 0.00059 h49@N2 * ( 0.9449) + h82@H4 * (-0.3273) 90 N2-H4, antibonding (NB) 0.00014 h49@N2 * (-0.3273) + h82@H4 * (-0.9449) 91 (BD) N2-H4, Io = 0.1626 0.00056 h50@N2 * ( 0.7624) + h83@H4 * ( 0.6471) 92 N2-H4, antibonding (NB) 0.00021 h50@N2 * ( 0.6471) + h83@H4 * (-0.7624) 93 (BD) N2-H3, Io = 0.8226 0.00700 h51@N2 * ( 0.9546) + h71@H3 * ( 0.2978) 94 N2-H3, antibonding (NB) 0.00118 h51@N2 * ( 0.2978) + h71@H3 * (-0.9546) 95 (BD) N2-H3, Io = 0.9850 0.00040 h52@N2 * ( 0.9963) + h74@H3 * ( 0.0865) 96 N2-H3, antibonding (NB) 0.00003 h52@N2 * ( 0.0865) + h74@H3 * (-0.9963) 97 (BD) N2-H3, Io = 0.8365 0.00710 h53@N2 * ( 0.9582) + h64@H3 * (-0.2860) 98 N2-H3, antibonding (NB) 0.00124 h53@N2 * (-0.2860) + h64@H3 * (-0.9582) 99 (BD) N2-N5, Io = 0.4478 0.00652 h55@N2 * ( 0.8508) + h112@N5 * ( 0.5254) 100 N2-N5, antibonding (NB) 0.00295 h55@N2 * ( 0.5254) + h112@N5 * (-0.8508) 101 (BD) N2-N5, Io = 0.9406 0.00024 h56@N2 * ( 0.9850) + h116@N5 * (-0.1724) 102 N2-N5, antibonding (NB) 0.00015 h56@N2 * (-0.1724) + h116@N5 * (-0.9850) 103 (BD) N2-H3, Io = 0.1278 0.00049 h57@N2 * ( 0.7509) + h70@H3 * ( 0.6604) 104 N2-H3, antibonding (NB) 0.00027 h57@N2 * ( 0.6604) + h70@H3 * (-0.7509) 105 (BD) N2-H3, Io = 0.9240 0.00043 h58@N2 * ( 0.9808) + h67@H3 * (-0.1949) 106 N2-H3, antibonding (NB) 0.00017 h58@N2 * (-0.1949) + h67@H3 * (-0.9808) 107 (BD) N2-H4, Io = 0.7271 0.00094 h59@N2 * ( 0.3694) + h77@H4 * ( 0.9293) 108 N2-H4, antibonding (NB) 0.00030 h59@N2 * (-0.9293) + h77@H4 * ( 0.3694) 109 (BD) N2-H3, Io = 0.6750 0.00106 h60@N2 * (-0.4031) + h68@H3 * ( 0.9151) 110 N2-H3, antibonding (NB) 0.00027 h60@N2 * (-0.9151) + h68@H3 * (-0.4031) 111 (BD) N2-H3, Io = 0.9977 0.00035 h61@N2 * ( 0.9994) + h66@H3 * (-0.0337) 112 N2-H3, antibonding (NB) 0.00009 h61@N2 * (-0.0337) + h66@H3 * (-0.9994) 113 (BD) N2-H3, Io = 0.9529 0.00017 h62@N2 * ( 0.9881) + h72@H3 * (-0.1535) 114 N2-H3, antibonding (NB) 0.00002 h62@N2 * (-0.1535) + h72@H3 * (-0.9881) 115 (BD) H3-H4, Io = 0.4580 0.00026 h69@H3 * ( 0.8538) + h81@H4 * ( 0.5206) 116 H3-H4, antibonding (NB) 0.00014 h69@H3 * ( 0.5206) + h81@H4 * (-0.8538) 117 (BD) H3-H4, Io = 0.5396 0.00012 h73@H3 * ( 0.8774) + h86@H4 * ( 0.4798) 118 H3-H4, antibonding (NB) 0.00009 h73@H3 * ( 0.4798) + h86@H4 * (-0.8774) 119 (BD) H4-N5, Io = 0.8647 0.00041 h84@H4 * (-0.2601) + h114@N5 * ( 0.9656) 120 H4-N5, antibonding (NB) 0.00017 h84@H4 * (-0.9656) + h114@N5 * (-0.2601) Note: 1 one-center RY orbitals, each having occupancy below 1.00e-03, were not printed (use the program option -RyOccPrintThreshold to change this behavior) Total occupancy of these RY orbitals is 0.00018 Number of two-center(2C) orbitals for each pair of atoms Centr. A/B 1 2 3 4 5 1 ( 31) 5 0 0 26 2 ( 31) 12 11 3 3 ( 14) 2 0 4 ( 14) 1 5 ( 30) >> LPO occupancy summary >> bonding (BD): 21.56402 in 60 oribtals anti-bonding (NB): 0.43560 in 60 oribtals 1c-lone pairs (LP): 0.00000 in 0 oribtals 1c-unoccupied (RY): 0.00018 in 1 oribtals Method BD+LP....in NB+RY BD+NB+LP BD+NB+LP+RY trace(D) Sum[Bd^2+Lp^2] ||D||^2 LPO 21.56402 60 0.43578 21.99962 21.99980 22.000 41.8399 42.6760 * * * Creating CLPOs (Chemist's Localized Property-optimized Orbitals) Finding an optimal hybrid pairing... 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 121 122 123 34 125 126 127 128 129 130 131 101 102 103 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 3 156 157 158 159 160 161 162 64 78 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 42 186 187 188 189 190 191 192 193 194 195 196 197 198 43 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 11 12 13 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 0 1 2 -1 4 5 6 7 8 9 10 -1 -1 -1 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -1 35 36 37 38 39 40 41 -1 -1 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -1 65 66 67 68 69 70 71 72 73 74 75 76 77 -1 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 -1 -1 -1 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 CLPO iteration 1: hybrids reconnected, target function = 41.7730350 Iterative optimization of atomic hybrids Target Total max.atomic Total max.atomic Nxt.step Itr. function new-old ||Unew-U||^2 ||unew-u||^2 ||Dnew-D||^2 ||dnew-d||^2 lambda 1 41.7730 +4.2e+01 1.921061 0.0272189 0.02747 0.0244058 (none) 2 41.7744 +1.3e-03 1.031970 0.0140731 0.00307 0.0016068 (none) 3 41.7744 +8.8e-06 << Converged! (threshold = 1.00e-05) >> Optimization of hybrids finished CLPO iteration 1: hybrids optimized, target function = 41.7743662 Finding an optimal hybrid pairing... 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 121 122 123 34 125 126 127 128 129 130 131 101 102 103 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 3 156 157 158 159 160 161 162 64 78 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 42 186 187 188 189 190 191 192 193 194 195 196 197 198 43 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 11 12 13 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 0 1 2 -1 4 5 6 7 8 9 10 -1 -1 -1 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -1 35 36 37 38 39 40 41 -1 -1 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -1 65 66 67 68 69 70 71 72 73 74 75 76 77 -1 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 -1 -1 -1 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 CLPO iteration 2: hybrids reconnected, target function = 41.7743662 Done! (in 1 iterations) *** Summary of CLPO results CLPO D e s c r i p t i o n Occupancy Composition 3 C1 (RY) 0.00408 1.0 * h3@C1 4 (BD) C1-N2, Io = 0.1950 1.96394 h4@C1 * ( 0.6344) + h35@N2 * ( 0.7730) 5 C1-N2, antibonding (NB) 0.04500 h4@C1 * (-0.7730) + h35@N2 * ( 0.6344) 6 (LP) C1 1.99844 1.0 * h5@C1 10 C1 (RY) 0.00230 1.0 * h9@C1 11 C1 (RY) 0.02158 1.0 * h10@C1 12 C1 (RY) 0.00487 1.0 * h11@C1 13 (BD) C1-N5, Io = 0.1268 1.96923 h12@C1 * (-0.6608) + h102@N5 * ( 0.7506) 14 C1-N5, antibonding (NB) 0.02785 h12@C1 * (-0.7506) + h102@N5 * (-0.6608) 15 (BD) C1-N5, Io = 0.0777 1.91413 h13@C1 * ( 0.6791) + h103@N5 * ( 0.7341) 16 C1-N5, antibonding (NB) 0.08438 h13@C1 * (-0.7341) + h103@N5 * ( 0.6791) 17 (BD) C1-N5, Io = 0.1397 1.93044 h14@C1 * ( 0.6559) + h104@N5 * ( 0.7549) 18 C1-N5, antibonding (NB) 0.18407 h14@C1 * (-0.7549) + h104@N5 * ( 0.6559) 24 C1 (RY) 0.00385 1.0 * h20@C1 25 C1 (RY) 0.00379 1.0 * h21@C1 26 C1 (RY) 0.00388 1.0 * h22@C1 27 C1 (RY) 0.00515 1.0 * h23@C1 38 N2 (RY) 0.00651 1.0 * h34@N2 39 (LP) N2 1.99867 1.0 * h36@N2 40 N2 (RY) 0.00235 1.0 * h37@N2 43 N2 (RY) 0.00181 1.0 * h40@N2 44 N2 (RY) 0.00241 1.0 * h41@N2 45 N2 (RY) 0.01609 1.0 * h42@N2 46 (BD) N2-H3, Io = 0.4098 1.94850 h43@N2 * ( 0.8396) + h65@H3 * ( 0.5432) 47 N2-H3, antibonding (NB) 0.02417 h43@N2 * ( 0.5432) + h65@H3 * (-0.8396) 48 (BD) N2-H4, Io = 0.4098 1.94850 h44@N2 * ( 0.8396) + h79@H4 * ( 0.5432) 49 N2-H4, antibonding (NB) 0.02417 h44@N2 * ( 0.5432) + h79@H4 * (-0.8396) 50 (LP) N2 1.82926 1.0 * h45@N2 56 N2 (RY) 0.00648 1.0 * h51@N2 58 N2 (RY) 0.00664 1.0 * h53@N2 59 N2 (RY) 0.00554 1.0 * h54@N2 60 N2 (RY) 0.00554 1.0 * h55@N2 69 H3 (RY) 0.00177 1.0 * h64@H3 75 H3 (RY) 0.00174 1.0 * h71@H3 82 H4 (RY) 0.00180 1.0 * h78@H4 88 H4 (RY) 0.00175 1.0 * h85@H4 96 N5 (RY) 0.01168 1.0 * h93@N5 97 (LP) N5 1.93003 1.0 * h94@N5 98 (LP) N5 1.99866 1.0 * h95@N5 100 N5 (RY) 0.00114 1.0 * h97@N5 102 N5 (RY) 0.00585 1.0 * h99@N5 103 N5 (RY) 0.00564 1.0 * h100@N5 104 N5 (RY) 0.00738 1.0 * h101@N5 110 N5 (RY) 0.00510 1.0 * h110@N5 111 N5 (RY) 0.00514 1.0 * h111@N5 112 N5 (RY) 0.00394 1.0 * h112@N5 113 N5 (RY) 0.00249 1.0 * h113@N5 Note: 74 one-center RY orbitals, each having occupancy below 1.00e-03, were not printed (use the program option -RyOccPrintThreshold to change this behavior) Total occupancy of these RY orbitals is 0.02212 Number of two-center(2C) orbitals for each pair of atoms Centr. A/B 1 2 3 4 5 1 ( 4) 1 0 0 3 2 ( 3) 1 1 0 3 ( 1) 0 0 4 ( 1) 0 5 ( 3) VAL: C 4 VAL: N 3 VAL: H 1 VAL: H 1 VAL: N 3 >> CLPO occupancy summary >> bonding (BD): 11.67473 in 6 oribtals anti-bonding (NB): 0.38964 in 6 oribtals 1c-lone pairs (LP): 9.75506 in 5 oribtals 1c-unoccupied (RY): 0.18037 in 104 oribtals Method BD+LP....in NB+RY BD+NB+LP BD+NB+LP+RY trace(D) Sum[Bd^2+Lp^2] ||D||^2 CLPO 21.42979 11 0.57001 21.81943 21.99980 22.000 41.7730 42.6760 * * * Writing CLPOs to CLPO.molden Please, note that 'Energy' of the orbitals in MOLDEN file will simply be set to their sequential numbers! 0 warning(s) Total run time: 0 min, 0.9 sec * * *