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1768 lines
94 KiB
1768 lines
94 KiB
----------------------------------------------------------- |
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| ===================== | |
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| x T B | |
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| ===================== | |
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| S. Grimme | |
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| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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----------------------------------------------------------- |
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 08/29/2021 |
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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* started run on 2022/07/12 at 22:03:15.185 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /usr/local/bin/xtb geom.xyz --opt -P 1 --input cmmd.in |
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hostname : compute |
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coordinate file : geom.xyz |
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number of atoms : 75 |
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number of electrons : 210 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.49822902127149 |
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ID Z sym. atoms |
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1 28 Ni 1 |
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2 15 P 2, 3 |
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3 7 N 4 |
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4 6 C 5, 6, 8-18, 24-28, 34-38, 44-48, 54-58, 64-68 |
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5 1 H 7, 19-23, 29-33, 39-43, 49-53, 59-63, 69-75 |
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constraining bond 1 2 to 1.4000000 Å, actual value: 2.3255589 Å |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 219 : |
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: # atomic orbitals 216 : |
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: # shells 120 : |
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: # electrons 210 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? false : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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iter E dE RMSdq gap omega full diag |
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1 -112.6197503 -0.112620E+03 0.527E+00 1.18 0.0 T |
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2 -112.8639341 -0.244184E+00 0.296E+00 1.95 1.0 T |
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3 -112.6628350 0.201099E+00 0.223E+00 1.24 1.0 T |
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4 -112.8397568 -0.176922E+00 0.107E+00 1.57 1.0 T |
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5 -112.9267287 -0.869719E-01 0.411E-01 1.71 1.0 T |
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6 -112.9304721 -0.374337E-02 0.254E-01 1.60 1.0 T |
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7 -112.9304368 0.352137E-04 0.181E-01 1.53 1.0 T |
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8 -112.9311814 -0.744542E-03 0.105E-01 1.57 1.0 T |
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9 -112.9313616 -0.180178E-03 0.633E-02 1.58 1.0 T |
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10 -112.9314354 -0.738210E-04 0.373E-02 1.58 1.0 T |
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11 -112.9314531 -0.176801E-04 0.203E-02 1.58 1.0 T |
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12 -112.9314586 -0.555047E-05 0.875E-03 1.58 1.3 T |
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13 -112.9314596 -0.982356E-06 0.500E-03 1.58 2.3 T |
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14 -112.9314602 -0.652889E-06 0.236E-03 1.58 4.9 T |
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15 -112.9314604 -0.119950E-06 0.106E-03 1.58 10.9 T |
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16 -112.9314604 -0.686904E-08 0.825E-04 1.58 14.0 T |
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17 -112.9314604 -0.139877E-07 0.469E-04 1.58 24.6 T |
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*** convergence criteria satisfied after 17 iterations *** |
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6746109 -18.3571 |
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... ... ... ... |
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99 2.0000 -0.3800848 -10.3426 |
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100 2.0000 -0.3785378 -10.3005 |
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101 2.0000 -0.3470306 -9.4432 |
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102 2.0000 -0.3422071 -9.3119 |
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103 2.0000 -0.3391716 -9.2293 |
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104 2.0000 -0.3360422 -9.1442 |
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105 2.0000 -0.3208142 -8.7298 (HOMO) |
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106 -0.2627081 -7.1487 (LUMO) |
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107 -0.2488781 -6.7723 |
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108 -0.2446274 -6.6566 |
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109 -0.2430883 -6.6148 |
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110 -0.2396634 -6.5216 |
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... ... ... |
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216 2.5080606 68.2478 |
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------------------------------------------------------------- |
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HL-Gap 0.0581061 Eh 1.5811 eV |
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Fermi-level -0.2917612 Eh -7.9392 eV |
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SCC (total) 0 d, 0 h, 0 min, 0.286 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.484%) |
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Dispersion ... 0 min, 0.003 sec ( 1.068%) |
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classical contributions ... 0 min, 0.001 sec ( 0.290%) |
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integral evaluation ... 0 min, 0.070 sec ( 24.498%) |
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iterations ... 0 min, 0.129 sec ( 44.961%) |
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molecular gradient ... 0 min, 0.081 sec ( 28.254%) |
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printout ... 0 min, 0.001 sec ( 0.437%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -110.747350157116 Eh :: |
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:: gradient norm 0.247327894133 Eh/a0 :: |
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:: HOMO-LUMO gap 1.581147922656 eV :: |
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::.................................................:: |
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:: SCC energy -112.931460386219 Eh :: |
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:: -> isotropic ES 0.037897485140 Eh :: |
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:: -> anisotropic ES 0.008483807661 Eh :: |
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:: -> anisotropic XC 0.065598302786 Eh :: |
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:: -> dispersion -0.126835097161 Eh :: |
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:: repulsion energy 2.025083914659 Eh :: |
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:: add. restraining 0.152959278048 Eh :: |
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:: total charge -0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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----------------------------------------------------------- |
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| ===================== | |
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| A N C O P T | |
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| ===================== | |
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| Approximate Normal Coordinate | |
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| Rational Function Optimizer | |
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----------------------------------------------------------- |
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|
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................................................... |
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: SETUP : |
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:.................................................: |
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: optimization level normal : |
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: max. optcycles 500 : |
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: ANC micro-cycles 20 : |
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: degrees of freedom 219 : |
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:.................................................: |
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: RF solver davidson : |
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: write xtbopt.log true : |
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: linear? false : |
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: energy convergence 0.5000000E-05 Eh : |
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: grad. convergence 0.1000000E-02 Eh/α : |
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: maximium RF displ. 1.0000000 : |
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: Hlow (freq-cutoff) 0.1000000E-01 : |
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: Hmax (freq-cutoff) 5.0000000 : |
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: S6 in model hess. 20.0000000 : |
|
................................................... |
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|
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generating ANC from model Hessian ... |
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Using Lindh-Hessian (1995) |
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Shifting diagonal of input Hessian by 9.9220447484492588E-003 |
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Lowest eigenvalues of input Hessian |
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
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0.010000 0.010017 0.010158 0.010228 0.010453 0.010497 |
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0.010528 0.010597 0.010674 0.010749 0.010776 0.010799 |
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Highest eigenvalues |
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2.002632 2.006824 2.007405 2.008292 2.009450 2.718584 |
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|
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........................................................................ |
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.............................. CYCLE 1 .............................. |
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........................................................................ |
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1 -112.9314604 -0.112931E+03 0.295E-04 1.58 0.0 T |
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2 -112.9314604 -0.422602E-09 0.229E-04 1.58 50.4 T |
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3 -112.9314604 -0.217568E-10 0.184E-04 1.58 62.7 T |
|
SCC iter. ... 0 min, 0.021 sec |
|
gradient ... 0 min, 0.078 sec |
|
* total energy : -110.7473502 Eh change -0.3077318E-08 Eh |
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gradient norm : 0.2473276 Eh/α predicted 0.0000000E+00 (-100.00%) |
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displ. norm : 0.5388286 α lambda -0.1151695E+00 |
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maximum displ.: 0.2838874 α in ANC's #140, #59, #160, ... |
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|
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........................................................................ |
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.............................. CYCLE 2 .............................. |
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........................................................................ |
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1 -112.9044696 -0.112904E+03 0.375E-01 1.58 0.0 T |
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2 -112.9053953 -0.925756E-03 0.211E-01 1.55 1.0 T |
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3 -112.9047103 0.685007E-03 0.155E-01 1.62 1.0 T |
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4 -112.9056037 -0.893349E-03 0.100E-01 1.56 1.0 T |
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5 -112.9058311 -0.227376E-03 0.602E-02 1.58 1.0 T |
|
6 -112.9058974 -0.663045E-04 0.432E-02 1.57 1.0 T |
|
7 -112.9059060 -0.863505E-05 0.300E-02 1.58 1.0 T |
|
8 -112.9059125 -0.654916E-05 0.155E-02 1.57 1.0 T |
|
9 -112.9059147 -0.217415E-05 0.992E-03 1.57 1.2 T |
|
10 -112.9059164 -0.168520E-05 0.413E-03 1.57 2.8 T |
|
11 -112.9059165 -0.131901E-06 0.255E-03 1.57 4.5 T |
|
12 -112.9059166 -0.603000E-07 0.145E-03 1.57 8.0 T |
|
13 -112.9059166 -0.322675E-07 0.788E-04 1.57 14.7 T |
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14 -112.9059166 -0.110050E-07 0.334E-04 1.57 34.5 T |
|
SCC iter. ... 0 min, 0.091 sec |
|
gradient ... 0 min, 0.078 sec |
|
* total energy : -110.8208899 Eh change -0.7353974E-01 Eh |
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gradient norm : 0.0421982 Eh/α predicted -0.7430495E-01 ( 1.04%) |
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displ. norm : 0.4421138 α lambda -0.1101331E-01 |
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maximum displ.: 0.1913878 α in ANC's #23, #59, #21, ... |
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|
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........................................................................ |
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.............................. CYCLE 3 .............................. |
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........................................................................ |
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1 -112.9125885 -0.112913E+03 0.258E-01 1.64 0.0 T |
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2 -112.9127236 -0.135103E-03 0.153E-01 1.62 1.0 T |
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3 -112.9121816 0.541985E-03 0.949E-02 1.65 1.0 T |
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4 -112.9128130 -0.631411E-03 0.411E-02 1.62 1.0 T |
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5 -112.9128571 -0.441207E-04 0.282E-02 1.63 1.0 T |
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6 -112.9128703 -0.132077E-04 0.202E-02 1.62 1.0 T |
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7 -112.9128758 -0.546778E-05 0.105E-02 1.63 1.1 T |
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8 -112.9128773 -0.151929E-05 0.612E-03 1.62 1.9 T |
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9 -112.9128777 -0.413354E-06 0.411E-03 1.62 2.8 T |
|
10 -112.9128779 -0.108299E-06 0.189E-03 1.62 6.1 T |
|
11 -112.9128779 -0.260775E-07 0.102E-03 1.62 11.3 T |
|
12 -112.9128779 -0.161673E-07 0.616E-04 1.62 18.7 T |
|
13 -112.9128779 -0.342554E-08 0.316E-04 1.62 36.6 T |
|
SCC iter. ... 0 min, 0.088 sec |
|
gradient ... 0 min, 0.078 sec |
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* total energy : -110.8251267 Eh change -0.4236815E-02 Eh |
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gradient norm : 0.0538385 Eh/α predicted -0.6582999E-02 ( 55.38%) |
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displ. norm : 0.2907379 α lambda -0.4294804E-02 |
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maximum displ.: 0.1406438 α in ANC's #23, #25, #26, ... |
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|
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........................................................................ |
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.............................. CYCLE 4 .............................. |
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........................................................................ |
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1 -112.9238193 -0.112924E+03 0.139E-01 1.62 0.0 T |
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2 -112.9238214 -0.211898E-05 0.844E-02 1.57 1.0 T |
|
3 -112.9236029 0.218534E-03 0.711E-02 1.62 1.0 T |
|
4 -112.9239456 -0.342660E-03 0.163E-02 1.59 1.0 T |
|
5 -112.9239520 -0.649235E-05 0.948E-03 1.59 1.2 T |
|
6 -112.9239546 -0.258772E-05 0.525E-03 1.59 2.2 T |
|
7 -112.9239548 -0.196046E-06 0.329E-03 1.59 3.5 T |
|
8 -112.9239549 -0.844542E-07 0.178E-03 1.59 6.5 T |
|
9 -112.9239550 -0.772817E-07 0.112E-03 1.59 10.3 T |
|
10 -112.9239550 -0.774386E-08 0.482E-04 1.59 24.0 T |
|
11 -112.9239550 -0.335675E-08 0.281E-04 1.59 41.1 T |
|
SCC iter. ... 0 min, 0.075 sec |
|
gradient ... 0 min, 0.081 sec |
|
* total energy : -110.8273734 Eh change -0.2246682E-02 Eh |
|
gradient norm : 0.0157705 Eh/α predicted -0.2328915E-02 ( 3.66%) |
|
displ. norm : 0.3507500 α lambda -0.2079652E-02 |
|
maximum displ.: 0.2146608 α in ANC's #19, #9, #23, ... |
|
|
|
........................................................................ |
|
.............................. CYCLE 5 .............................. |
|
........................................................................ |
|
1 -112.9264497 -0.112926E+03 0.133E-01 1.67 0.0 T |
|
2 -112.9264765 -0.267343E-04 0.821E-02 1.64 1.0 T |
|
3 -112.9263445 0.131952E-03 0.519E-02 1.67 1.0 T |
|
4 -112.9264937 -0.149210E-03 0.180E-02 1.64 1.0 T |
|
5 -112.9265053 -0.115741E-04 0.112E-02 1.65 1.0 T |
|
6 -112.9265082 -0.292714E-05 0.599E-03 1.65 1.9 T |
|
7 -112.9265087 -0.522952E-06 0.278E-03 1.65 4.2 T |
|
8 -112.9265088 -0.948156E-07 0.145E-03 1.65 8.0 T |
|
9 -112.9265089 -0.791241E-07 0.807E-04 1.65 14.3 T |
|
10 -112.9265089 -0.472112E-08 0.458E-04 1.65 25.2 T |
|
SCC iter. ... 0 min, 0.068 sec |
|
gradient ... 0 min, 0.078 sec |
|
* total energy : -110.8274430 Eh change -0.6961091E-04 Eh |
|
gradient norm : 0.0293881 Eh/α predicted -0.1167783E-02 (1577.59%) |
|
displ. norm : 0.2412201 α lambda -0.2273219E-02 |
|
maximum displ.: 0.0930265 α in ANC's #12, #15, #14, ... |
|
|
|
........................................................................ |
|
.............................. CYCLE 6 .............................. |
|
........................................................................ |
|
1 -112.9297701 -0.112930E+03 0.110E-01 1.64 0.0 T |
|
2 -112.9298000 -0.299218E-04 0.709E-02 1.60 1.0 T |
|
3 -112.9297014 0.986958E-04 0.540E-02 1.64 1.0 T |
|
4 -112.9298187 -0.117391E-03 0.198E-02 1.61 1.0 T |
|
5 -112.9298386 -0.198109E-04 0.120E-02 1.61 1.0 T |
|
6 -112.9298393 -0.752690E-06 0.784E-03 1.61 1.5 T |
|
7 -112.9298403 -0.992977E-06 0.431E-03 1.61 2.7 T |
|
8 -112.9298404 -0.109303E-06 0.273E-03 1.61 4.2 T |
|
9 -112.9298404 -0.184109E-08 0.160E-03 1.61 7.2 T |
|
10 -112.9298405 -0.630934E-07 0.546E-04 1.61 21.2 T |
|
11 -112.9298405 -0.206138E-08 0.313E-04 1.61 36.9 T |
|
SCC iter. ... 0 min, 0.079 sec |
|
gradient ... 0 min, 0.079 sec |
|
* total energy : -110.8287158 Eh change -0.1272743E-02 Eh |
|
gradient norm : 0.0091127 Eh/α predicted -0.1202748E-02 ( -5.50%) |
|
displ. norm : 0.2416899 α lambda -0.6473548E-03 |
|
maximum displ.: 0.1325200 α in ANC's #19, #15, #9, ... |
|
|
|
........................................................................ |
|
.............................. CYCLE 7 .............................. |
|
........................................................................ |
|
1 -112.9297903 -0.112930E+03 0.106E-01 1.62 0.0 T |
|
2 -112.9297741 0.162433E-04 0.685E-02 1.58 1.0 T |
|
3 -112.9296861 0.880367E-04 0.585E-02 1.62 1.0 T |
|
4 -112.9298697 -0.183635E-03 0.135E-02 1.60 1.0 T |
|
5 -112.9298719 -0.219030E-05 0.101E-02 1.60 1.1 T |
|
6 -112.9298728 -0.909590E-06 0.587E-03 1.60 2.0 T |
|
7 -112.9298736 -0.799406E-06 0.242E-03 1.60 4.8 T |
|
8 -112.9298736 -0.370321E-07 0.160E-03 1.60 7.2 T |
|
9 -112.9298737 -0.481454E-07 0.100E-03 1.60 11.5 T |
|
10 -112.9298737 -0.836218E-08 0.490E-04 1.60 23.6 T |
|
11 -112.9298737 -0.117404E-08 0.253E-04 1.60 45.6 T |
|
SCC iter. ... 0 min, 0.072 sec |
|
gradient ... 0 min, 0.080 sec |
|
* total energy : -110.8290424 Eh change -0.3266241E-03 Eh |
|
gradient norm : 0.0101359 Eh/α predicted -0.3425850E-03 ( 4.89%) |
|
displ. norm : 0.2873242 α lambda -0.5020290E-03 |
|
maximum displ.: 0.1596007 α in ANC's #19, #15, #10, ... |
|
|
|
........................................................................ |
|
.............................. CYCLE 8 .............................. |
|
........................................................................ |
|
1 -112.9295169 -0.112930E+03 0.877E-02 1.62 0.0 T |
|
2 -112.9295411 -0.241676E-04 0.565E-02 1.58 1.0 T |
|
3 -112.9294923 0.487778E-04 0.396E-02 1.61 1.0 T |
|
4 -112.9295504 -0.580641E-04 0.161E-02 1.58 1.0 T |
|
5 -112.9295629 -0.125306E-04 0.969E-03 1.59 1.2 T |
|
6 -112.9295634 -0.424745E-06 0.573E-03 1.59 2.0 T |
|
7 -112.9295643 -0.950249E-06 0.205E-03 1.59 5.6 T |
|
8 -112.9295643 -0.231238E-07 0.135E-03 1.59 8.5 T |
|
9 -112.9295643 -0.776059E-08 0.843E-04 1.59 13.7 T |
|
10 -112.9295643 -0.160739E-07 0.381E-04 1.59 30.3 T |
|
SCC iter. ... 0 min, 0.070 sec |
|
gradient ... 0 min, 0.078 sec |
|
* total energy : -110.8293386 Eh change -0.2962555E-03 Eh |
|
gradient norm : 0.0055342 Eh/α predicted -0.2717410E-03 ( -8.27%) |
|
displ. norm : 0.2092966 α lambda -0.2399382E-03 |
|
maximum displ.: 0.1145270 α in ANC's #19, #10, #15, ... |
|
|
|
........................................................................ |
|
.............................. CYCLE 9 .............................. |
|
........................................................................ |
|
1 -112.9314298 -0.112931E+03 0.670E-02 1.60 0.0 T |
|
2 -112.9314334 -0.366584E-05 0.430E-02 1.57 1.0 T |
|
3 -112.9313881 0.453460E-04 0.355E-02 1.60 1.0 T |
|
4 -112.9314476 -0.594784E-04 0.948E-03 1.58 1.2 T |
|
5 -112.9314493 -0.174659E-05 0.663E-03 1.58 1.7 T |
|
6 -112.9314497 -0.370606E-06 0.376E-03 1.58 3.1 T |
|
7 -112.9314501 -0.381593E-06 0.129E-03 1.58 9.0 T |
|
8 -112.9314501 -0.407882E-07 0.855E-04 1.58 13.5 T |
|
9 -112.9314501 -0.109551E-07 0.566E-04 1.58 20.4 T |
|
SCC iter. ... 0 min, 0.064 sec |
|
gradient ... 0 min, 0.081 sec |
|
* total energy : -110.8294840 Eh change -0.1454085E-03 Eh |
|
gradient norm : 0.0041896 Eh/α predicted -0.1252250E-03 ( -13.88%) |
|
displ. norm : 0.1840069 α lambda -0.1430000E-03 |
|
maximum displ.: 0.0710924 α in ANC's #4, #18, #19, ... |
|
|
|
........................................................................ |
|
.............................. CYCLE 10 .............................. |
|
........................................................................ |
|
1 -112.9312723 -0.112931E+03 0.451E-02 1.58 0.0 T |
|
2 -112.9312727 -0.369368E-06 0.279E-02 1.58 1.0 T |
|
3 -112.9312480 0.246960E-04 0.192E-02 1.59 1.0 T |
|
4 -112.9312762 -0.281859E-04 0.400E-03 1.58 2.9 T |
|
5 -112.9312763 -0.128938E-06 0.304E-03 1.58 3.8 T |
|
6 -112.9312765 -0.242140E-06 0.167E-03 1.58 6.9 T |
|
7 -112.9312766 -0.808238E-08 0.760E-04 1.58 15.2 T |
|
8 -112.9312766 -0.273655E-07 0.320E-04 1.58 36.0 T |
|
SCC iter. ... 0 min, 0.056 sec |
|
gradient ... 0 min, 0.081 sec |
|
* total energy : -110.8295887 Eh change -0.1046585E-03 Eh |
|
gradient norm : 0.0031761 Eh/α predicted -0.7392215E-04 ( -29.37%) |
|
displ. norm : 0.2601848 α lambda -0.1570695E-03 |
|
maximum displ.: 0.1126082 α in ANC's #18, #4, #10, ... |
|
|
|
........................................................................ |
|
.............................. CYCLE 11 .............................. |
|
........................................................................ |
|
1 -112.9313106 -0.112931E+03 0.611E-02 1.58 0.0 T |
|
2 -112.9313115 -0.931346E-06 0.364E-02 1.58 1.0 T |
|
3 -112.9312847 0.268244E-04 0.188E-02 1.59 1.0 T |
|
4 -112.9313140 -0.293067E-04 0.376E-03 1.58 3.1 T |
|
5 -112.9313143 -0.301483E-06 0.267E-03 1.58 4.3 T |
|
6 -112.9313145 -0.159562E-06 0.153E-03 1.58 7.5 T |
|
7 -112.9313145 -0.108134E-07 0.754E-04 1.58 15.3 T |
|
8 -112.9313145 -0.172974E-07 0.363E-04 1.58 31.8 T |
|
SCC iter. ... 0 min, 0.053 sec |
|
gradient ... 0 min, 0.091 sec |
|
* total energy : -110.8297037 Eh change -0.1149568E-03 Eh |
|
gradient norm : 0.0038761 Eh/α predicted -0.8385170E-04 ( -27.06%) |
|
displ. norm : 0.2839222 α lambda -0.1334775E-03 |
|
maximum displ.: 0.1308330 α in ANC's #4, #18, #10, ... |
|
|
|
........................................................................ |
|
.............................. CYCLE 12 .............................. |
|
........................................................................ |
|
1 -112.9307594 -0.112931E+03 0.656E-02 1.58 0.0 T |
|
2 -112.9307605 -0.111433E-05 0.389E-02 1.58 1.0 T |
|
3 -112.9307478 0.127207E-04 0.127E-02 1.59 1.0 T |
|
4 -112.9307614 -0.136741E-04 0.358E-03 1.58 3.2 T |
|
5 -112.9307618 -0.358283E-06 0.229E-03 1.58 5.0 T |
|
6 -112.9307619 -0.110490E-06 0.127E-03 1.58 9.1 T |
|
7 -112.9307619 -0.127498E-07 0.633E-04 1.58 18.2 T |
|
8 -112.9307619 -0.103172E-07 0.338E-04 1.58 34.2 T |
|
SCC iter. ... 0 min, 0.053 sec |
|
gradient ... 0 min, 0.081 sec |
|
* total energy : -110.8298012 Eh change -0.9756331E-04 Eh |
|
gradient norm : 0.0041434 Eh/α predicted -0.7212112E-04 ( -26.08%) |
|
displ. norm : 0.2666024 α lambda -0.1044015E-03 |
|
maximum displ.: 0.1293267 α in ANC's #4, #18, #10, ... |
|
|
|
........................................................................ |
|
.............................. CYCLE 13 .............................. |
|
........................................................................ |
|
1 -112.9306996 -0.112931E+03 0.608E-02 1.58 0.0 T |
|
2 -112.9307008 -0.111238E-05 0.358E-02 1.58 1.0 T |
|
3 -112.9306963 0.447499E-05 0.837E-03 1.58 1.4 T |
|
4 -112.9307014 -0.511127E-05 0.273E-03 1.58 4.2 T |
|
5 -112.9307014 -0.208101E-08 0.191E-03 1.58 6.1 T |
|
6 -112.9307015 -0.140577E-06 0.985E-04 1.58 11.7 T |
|
7 -112.9307016 -0.174826E-07 0.560E-04 1.58 20.6 T |
|
SCC iter. ... 0 min, 0.047 sec |
|
gradient ... 0 min, 0.079 sec |
|
* total energy : -110.8298758 Eh change -0.7461408E-04 Eh |
|
gradient norm : 0.0031054 Eh/α predicted -0.5591494E-04 ( -25.06%) |
|
displ. norm : 0.2037966 α lambda -0.6687345E-04 |
|
maximum displ.: 0.1030208 α in ANC's #4, #18, #13, ... |
|
|
|
........................................................................ |
|
.............................. CYCLE 14 .............................. |
|
........................................................................ |
|
1 -112.9311339 -0.112931E+03 0.475E-02 1.59 0.0 T |
|
2 -112.9311346 -0.734319E-06 0.283E-02 1.59 1.0 T |
|
3 -112.9311298 0.480874E-05 0.925E-03 1.58 1.2 T |
|
4 -112.9311352 -0.541570E-05 0.305E-03 1.59 3.8 T |
|
5 -112.9311351 0.103348E-06 0.237E-03 1.59 4.9 T |
|
6 -112.9311353 -0.192576E-06 0.720E-04 1.59 16.0 T |
|
7 -112.9311353 -0.145660E-07 0.388E-04 1.59 29.7 T |
|
SCC iter. ... 0 min, 0.048 sec |
|
gradient ... 0 min, 0.079 sec |
|
* total energy : -110.8299224 Eh change -0.4654021E-04 Eh |
|
gradient norm : 0.0021399 Eh/α predicted -0.3482997E-04 ( -25.16%) |
|
displ. norm : 0.1387836 α lambda -0.3771282E-04 |
|
maximum displ.: 0.0696389 α in ANC's #4, #13, #10, ... |
|
|
|
........................................................................ |
|
.............................. CYCLE 15 .............................. |
|
........................................................................ |
|
1 -112.9314899 -0.112931E+03 0.327E-02 1.59 0.0 T |
|
2 -112.9314904 -0.508711E-06 0.196E-02 1.59 1.0 T |
|
3 -112.9314851 0.526142E-05 0.907E-03 1.58 1.3 T |
|
4 -112.9314910 -0.591081E-05 0.224E-03 1.59 5.2 T |
|
5 -112.9314911 -0.470526E-07 0.175E-03 1.59 6.6 T |
|
6 -112.9314911 -0.568710E-07 0.691E-04 1.59 16.7 T |
|
7 -112.9314911 -0.128779E-07 0.329E-04 1.59 35.1 T |
|
SCC iter. ... 0 min, 0.047 sec |
|
gradient ... 0 min, 0.079 sec |
|
* total energy : -110.8299491 Eh change -0.2673971E-04 Eh |
|
gradient norm : 0.0019376 Eh/α predicted -0.1922186E-04 ( -28.11%) |
|
displ. norm : 0.1801631 α lambda -0.2823161E-04 |
|
maximum displ.: 0.0909081 α in ANC's #13, #4, #10, ... |
|
|
|
........................................................................ |
|
.............................. CYCLE 16 .............................. |
|
........................................................................ |
|
1 -112.9315320 -0.112932E+03 0.478E-02 1.59 0.0 T |
|
2 -112.9315325 -0.521752E-06 0.292E-02 1.59 1.0 T |
|
3 -112.9315118 0.207280E-04 0.173E-02 1.59 1.0 T |
|
4 -112.9315347 -0.229369E-04 0.414E-03 1.59 2.8 T |
|
5 -112.9315346 0.803986E-07 0.325E-03 1.59 3.6 T |
|
6 -112.9315349 -0.300216E-06 0.840E-04 1.59 13.8 T |
|
7 -112.9315350 -0.119864E-07 0.507E-04 1.59 22.8 T |
|
SCC iter. ... 0 min, 0.050 sec |
|
gradient ... 0 min, 0.079 sec |
|
* total energy : -110.8299727 Eh change -0.2359180E-04 Eh |
|
gradient norm : 0.0020296 Eh/α predicted -0.1432153E-04 ( -39.29%) |
|
displ. norm : 0.0581064 α lambda -0.1683588E-04 |
|
maximum displ.: 0.0308774 α in ANC's #13, #4, #12, ... |
|
|
|
........................................................................ |
|
.............................. CYCLE 17 .............................. |
|
........................................................................ |
|
1 -112.9314184 -0.112931E+03 0.178E-02 1.59 0.0 T |
|
2 -112.9314187 -0.239218E-06 0.113E-02 1.59 1.0 T |
|
3 -112.9314172 0.142019E-05 0.518E-03 1.59 2.2 T |
|
4 -112.9314188 -0.156676E-05 0.197E-03 1.59 5.8 T |
|
5 -112.9314189 -0.624411E-07 0.131E-03 1.59 8.8 T |
|
6 -112.9314189 -0.207050E-07 0.676E-04 1.59 17.1 T |
|
7 -112.9314189 -0.147897E-07 0.302E-04 1.59 38.2 T |
|
SCC iter. ... 0 min, 0.048 sec |
|
gradient ... 0 min, 0.079 sec |
|
* total energy : -110.8299859 Eh change -0.1315908E-04 Eh |
|
gradient norm : 0.0015106 Eh/α predicted -0.8448625E-05 ( -35.80%) |
|
displ. norm : 0.2139688 α lambda -0.3440912E-04 |
|
maximum displ.: 0.1119195 α in ANC's #13, #14, #4, ... |
|
|
|
........................................................................ |
|
.............................. CYCLE 18 .............................. |
|
........................................................................ |
|
1 -112.9308968 -0.112931E+03 0.548E-02 1.59 0.0 T |
|
2 -112.9308974 -0.624216E-06 0.324E-02 1.59 1.0 T |
|
3 -112.9308759 0.215524E-04 0.159E-02 1.58 1.0 T |
|
4 -112.9308994 -0.235781E-04 0.244E-03 1.59 4.7 T |
|
5 -112.9308997 -0.312758E-06 0.141E-03 1.59 8.2 T |
|
6 -112.9308998 -0.396170E-07 0.714E-04 1.59 16.2 T |
|
7 -112.9308998 -0.596543E-09 0.396E-04 1.59 29.1 T |
|
SCC iter. ... 0 min, 0.051 sec |
|
gradient ... 0 min, 0.079 sec |
|
* total energy : -110.8300104 Eh change -0.2452564E-04 Eh |
|
gradient norm : 0.0025476 Eh/α predicted -0.1755831E-04 ( -28.41%) |
|
displ. norm : 0.0495581 α lambda -0.1195330E-04 |
|
maximum displ.: 0.0245332 α in ANC's #13, #4, #10, ... |
|
|
|
........................................................................ |
|
.............................. CYCLE 19 .............................. |
|
........................................................................ |
|
1 -112.9309832 -0.112931E+03 0.126E-02 1.59 0.0 T |
|
2 -112.9309833 -0.865888E-07 0.764E-03 1.59 1.5 T |
|
3 -112.9309822 0.104795E-05 0.401E-03 1.59 2.9 T |
|
4 -112.9309834 -0.113794E-05 0.115E-03 1.59 10.1 T |
|
5 -112.9309834 -0.153422E-07 0.813E-04 1.59 14.2 T |
|
6 -112.9309834 -0.713057E-08 0.385E-04 1.59 30.0 T |
|
SCC iter. ... 0 min, 0.040 sec |
|
gradient ... 0 min, 0.078 sec |
|
* total energy : -110.8300213 Eh change -0.1090482E-04 Eh |
|
gradient norm : 0.0019930 Eh/α predicted -0.5993402E-05 ( -45.04%) |
|
displ. norm : 0.3675391 α lambda -0.5383599E-04 |
|
maximum displ.: 0.1788280 α in ANC's #13, #4, #14, ... |
|
|
|
........................................................................ |
|
.............................. CYCLE 20 .............................. |
|
........................................................................ |
|
1 -112.9317033 -0.112932E+03 0.943E-02 1.59 0.0 T |
|
2 -112.9317069 -0.353356E-05 0.573E-02 1.58 1.0 T |
|
3 -112.9316439 0.629463E-04 0.308E-02 1.60 1.0 T |
|
4 -112.9317128 -0.688415E-04 0.830E-03 1.58 1.4 T |
|
5 -112.9317129 -0.937112E-07 0.595E-03 1.58 1.9 T |
|
6 -112.9317132 -0.361972E-06 0.273E-03 1.58 4.2 T |
|
7 -112.9317135 -0.302808E-06 0.104E-03 1.58 11.2 T |
|
8 -112.9317135 -0.251156E-07 0.607E-04 1.58 19.0 T |
|
9 -112.9317136 -0.752978E-08 0.398E-04 1.58 29.0 T |
|
SCC iter. ... 0 min, 0.060 sec |
|
gradient ... 0 min, 0.078 sec |
|
* total energy : -110.8300570 Eh change -0.3572901E-04 Eh |
|
gradient norm : 0.0031113 Eh/α predicted -0.2853640E-04 ( -20.13%) |
|
displ. norm : 0.0448753 α lambda -0.1268685E-04 |
|
maximum displ.: 0.0211888 α in ANC's #13, #14, #4, ... |
|
* RMSD in coord.: 0.3378985 α energy gain -0.8270687E-01 Eh |
|
|
|
generating ANC from model Hessian ... |
|
Using Lindh-Hessian (1995) |
|
Shifting diagonal of input Hessian by 9.9301530475803621E-003 |
|
Lowest eigenvalues of input Hessian |
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
|
0.010000 0.010062 0.010181 0.010231 0.010477 0.010504 |
|
0.010575 0.010637 0.010702 0.010787 0.010804 0.010858 |
|
Highest eigenvalues |
|
2.003178 2.006852 2.007783 2.008409 2.009057 2.697622 |
|
|
|
|
|
........................................................................ |
|
.............................. CYCLE 21 .............................. |
|
........................................................................ |
|
1 -112.9316353 -0.112932E+03 0.114E-02 1.58 0.0 T |
|
2 -112.9316353 -0.220117E-07 0.693E-03 1.58 1.7 T |
|
3 -112.9316340 0.127179E-05 0.413E-03 1.59 2.8 T |
|
4 -112.9316354 -0.140373E-05 0.880E-04 1.58 13.1 T |
|
5 -112.9316354 0.508695E-08 0.673E-04 1.58 17.2 T |
|
6 -112.9316354 -0.113302E-07 0.302E-04 1.58 38.2 T |
|
SCC iter. ... 0 min, 0.040 sec |
|
gradient ... 0 min, 0.079 sec |
|
* total energy : -110.8300682 Eh change -0.1120296E-04 Eh |
|
gradient norm : 0.0021353 Eh/α predicted 0.0000000E+00 (-100.00%) |
|
displ. norm : 0.0268821 α lambda -0.1321218E-04 |
|
maximum displ.: 0.0124843 α in ANC's #14, #8, #19, ... |
|
|
|
........................................................................ |
|
.............................. CYCLE 22 .............................. |
|
........................................................................ |
|
1 -112.9317772 -0.112932E+03 0.111E-02 1.58 0.0 T |
|
2 -112.9317774 -0.166300E-06 0.673E-03 1.59 1.7 T |
|
3 -112.9317767 0.758944E-06 0.350E-03 1.59 3.3 T |
|
4 -112.9317775 -0.820366E-06 0.110E-03 1.58 10.5 T |
|
5 -112.9317775 -0.594517E-07 0.612E-04 1.59 18.9 T |
|
6 -112.9317775 -0.541380E-08 0.346E-04 1.58 33.4 T |
|
SCC iter. ... 0 min, 0.040 sec |
|
gradient ... 0 min, 0.079 sec |
|
* total energy : -110.8300752 Eh change -0.6952921E-05 Eh |
|
gradient norm : 0.0010993 Eh/α predicted -0.7498524E-05 ( 7.85%) |
|
displ. norm : 0.0675518 α lambda -0.1964839E-04 |
|
maximum displ.: 0.0368100 α in ANC's #12, #8, #10, ... |
|
|
|
........................................................................ |
|
.............................. CYCLE 23 .............................. |
|
........................................................................ |
|
1 -112.9319144 -0.112932E+03 0.222E-02 1.58 0.0 T |
|
2 -112.9319147 -0.268577E-06 0.133E-02 1.58 1.0 T |
|
3 -112.9319110 0.371777E-05 0.691E-03 1.58 1.7 T |
|
4 -112.9319151 -0.411488E-05 0.157E-03 1.58 7.3 T |
|
5 -112.9319151 -0.603718E-07 0.102E-03 1.58 11.3 T |
|
6 -112.9319152 -0.341086E-07 0.514E-04 1.58 22.5 T |
|
7 -112.9319152 0.104028E-08 0.298E-04 1.58 38.8 T |
|
SCC iter. ... 0 min, 0.049 sec |
|
gradient ... 0 min, 0.079 sec |
|
* total energy : -110.8300767 Eh change -0.1472559E-05 Eh |
|
gradient norm : 0.0029129 Eh/α predicted -0.9847072E-05 ( 568.70%) |
|
displ. norm : 0.0134272 α lambda -0.1277690E-04 |
|
maximum displ.: 0.0057422 α in ANC's #14, #8, #23, ... |
|
|
|
........................................................................ |
|
.............................. CYCLE 24 .............................. |
|
........................................................................ |
|
1 -112.9317336 -0.112932E+03 0.611E-03 1.58 0.0 T |
|
2 -112.9317337 -0.475631E-07 0.371E-03 1.58 3.1 T |
|
3 -112.9317334 0.276913E-06 0.205E-03 1.58 5.6 T |
|
4 -112.9317337 -0.304712E-06 0.728E-04 1.58 15.9 T |
|
5 -112.9317337 -0.135784E-07 0.374E-04 1.58 30.8 T |
|
SCC iter. ... 0 min, 0.037 sec |
|
gradient ... 0 min, 0.079 sec |
|
* total energy : -110.8300859 Eh change -0.9265377E-05 Eh |
|
gradient norm : 0.0013717 Eh/α predicted -0.6390223E-05 ( -31.03%) |
|
displ. norm : 0.0376694 α lambda -0.7674891E-05 |
|
maximum displ.: 0.0175482 α in ANC's #12, #14, #10, ... |
|
|
|
........................................................................ |
|
.............................. CYCLE 25 .............................. |
|
........................................................................ |
|
1 -112.9315833 -0.112932E+03 0.110E-02 1.58 0.0 T |
|
2 -112.9315834 -0.816344E-07 0.661E-03 1.59 1.7 T |
|
3 -112.9315831 0.269685E-06 0.223E-03 1.58 5.2 T |
|
4 -112.9315834 -0.302389E-06 0.859E-04 1.59 13.4 T |
|
5 -112.9315834 -0.644040E-08 0.534E-04 1.59 21.6 T |
|
SCC iter. ... 0 min, 0.034 sec |
|
gradient ... 0 min, 0.079 sec |
|
* total energy : -110.8300913 Eh change -0.5421600E-05 Eh |
|
gradient norm : 0.0008815 Eh/α predicted -0.3840824E-05 ( -29.16%) |
|
displ. norm : 0.0356130 α lambda -0.3106521E-05 |
|
maximum displ.: 0.0225941 α in ANC's #12, #10, #13, ... |
|
|
|
........................................................................ |
|
.............................. CYCLE 26 .............................. |
|
........................................................................ |
|
1 -112.9316287 -0.112932E+03 0.940E-03 1.58 0.0 T |
|
2 -112.9316287 -0.155613E-07 0.564E-03 1.58 2.0 T |
|
3 -112.9316283 0.414562E-06 0.219E-03 1.59 5.3 T |
|
4 -112.9316287 -0.448320E-06 0.580E-04 1.58 19.9 T |
|
5 -112.9316287 -0.171886E-08 0.414E-04 1.58 27.9 T |
|
SCC iter. ... 0 min, 0.034 sec |
|
gradient ... 0 min, 0.079 sec |
|
* total energy : -110.8300955 Eh change -0.4173454E-05 Eh |
|
gradient norm : 0.0007146 Eh/α predicted -0.1558765E-05 ( -62.65%) |
|
displ. norm : 0.2367297 α lambda -0.1797021E-04 |
|
maximum displ.: 0.1543113 α in ANC's #12, #10, #13, ... |
|
|
|
*** GEOMETRY OPTIMIZATION CONVERGED AFTER 26 ITERATIONS *** |
|
|
|
------------------------------------------------------------------------ |
|
total energy gain : -0.0827454 Eh -51.9235 kcal/mol |
|
total RMSD : 0.3403251 a0 0.1801 Å |
|
total power (kW/mol): -8.3556886 (step) -50.8234 (real) |
|
------------------------------------------------------------------------ |
|
|
|
ANCopt (total) 0 d, 0 h, 0 min, 4.275 sec |
|
optimizer setup ... 0 min, 0.000 sec ( 0.004%) |
|
model hessian ... 0 min, 0.076 sec ( 1.786%) |
|
ANC generation ... 0 min, 0.009 sec ( 0.210%) |
|
coordinate transformation ... 0 min, 0.002 sec ( 0.045%) |
|
single point calculation ... 0 min, 4.164 sec ( 97.421%) |
|
optimization log ... 0 min, 0.005 sec ( 0.111%) |
|
hessian update ... 0 min, 0.001 sec ( 0.020%) |
|
rational function ... 0 min, 0.004 sec ( 0.097%) |
|
|
|
================ |
|
final structure: |
|
================ |
|
75 |
|
xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) |
|
Ni 0.08243389951932 0.93202350590695 -1.23431320761512 |
|
P 1.41953774359064 0.01838535219070 -0.21955334884553 |
|
P -1.76133948435919 0.35494822208427 -0.22650396156191 |
|
N 1.18062333451608 1.05763915923260 -2.67210265916336 |
|
C 2.18681318232175 1.57678154721491 -3.05577192318648 |
|
C 3.28827153966392 2.06992644300394 -3.56911887043726 |
|
H -0.57581421878519 2.10886060002217 -1.81473143825128 |
|
C -3.35903282923318 0.58321019522907 -1.08730548953440 |
|
C -2.22089429101956 1.08772572253197 1.37440175567354 |
|
C -1.74267641502580 -1.45108125370418 -0.00523527240903 |
|
C 2.81873038080783 -0.77460529060656 -1.09622319798032 |
|
C 2.28225679054355 1.29873187279262 0.76636458126901 |
|
C 1.16448936154582 -1.21951612259804 1.11449796064020 |
|
C 2.10189857110589 2.63180541055433 0.41062746313375 |
|
C 2.73270855329512 3.63978258909001 1.11843545591404 |
|
C 3.55415329450763 3.32313256893040 2.18670509227658 |
|
C 3.74264321470163 1.99705883903516 2.54474424155481 |
|
C 3.11120050340738 0.98806546902920 1.84174816169329 |
|
H 3.25785465830247 -0.04431468530800 2.12907302395787 |
|
H 1.45519638965419 2.87541769129398 -0.43193656701326 |
|
H 2.58271408580005 4.67142518398834 0.83544337873592 |
|
H 4.04886059292670 4.10692521870724 2.74167644628276 |
|
H 4.38626883570268 1.74823781752917 3.37655302139205 |
|
C -4.24972506916360 -0.45243701683880 -1.34093575431546 |
|
C -3.69441130870102 1.88292531512061 -1.45481949215978 |
|
C -4.90482724656669 2.14530962876769 -2.06558189793976 |
|
C -5.79114361445870 1.10958630775627 -2.31767931872299 |
|
C -5.46064937773730 -0.18522601430611 -1.95648549821727 |
|
H -6.14877119463682 -0.99471266567653 -2.15385376652177 |
|
H -6.73657787728063 1.31125221285506 -2.79911044741859 |
|
H -4.00113993121911 -1.46758113471078 -1.06416985495722 |
|
H -2.98660167632515 2.67996095503892 -1.26751060204398 |
|
H -5.15799832822826 3.15593950025378 -2.35047202590407 |
|
C 4.15634026083413 -0.47680689130393 -0.87712448167676 |
|
C 5.13887472891231 -1.11548400498868 -1.61494219073649 |
|
C 4.79783002229904 -2.05009542018364 -2.57669838843667 |
|
C 3.46376106881415 -2.34230428516537 -2.81034636594498 |
|
C 2.48213729871796 -1.70371412052569 -2.07858624946513 |
|
H 1.43749797042867 -1.90744652652998 -2.27746123130539 |
|
H 4.43880080364750 0.26263563588576 -0.14187029039859 |
|
H 6.17798767716942 -0.87437516485698 -1.44033626752924 |
|
H 5.56903158762298 -2.54157077586189 -3.15175204165230 |
|
H 3.19139726082478 -3.06029067109793 -3.57064359476840 |
|
C 1.46685241186991 -2.56675733921089 0.95939663951237 |
|
C 1.21372198652539 -3.46270352733545 1.98300000510111 |
|
C 0.65398380213149 -3.02751472068786 3.17143302628829 |
|
C 0.33774337532904 -1.68826132722456 3.33031945846640 |
|
C 0.58504700116740 -0.79391246896341 2.30739531923721 |
|
H 1.91016390063005 -2.91948180658108 0.03910754975531 |
|
H 1.45940394615401 -4.50672253666830 1.85119661393806 |
|
H 0.33945605791895 0.25148663423561 2.43986650327150 |
|
H 0.46407757523531 -3.72871101507026 3.97091908382513 |
|
H -0.10300365601700 -1.33873508323693 4.25338298998218 |
|
C -1.29288358217244 -2.13829993805296 -1.13178391239685 |
|
C -1.20209713047619 -3.51548581233922 -1.12143423028839 |
|
C -1.55395641203173 -4.21544437707507 0.02263714419459 |
|
C -1.98946614875890 -3.53535629385116 1.14693587473095 |
|
C -2.08523640513556 -2.15380238948944 1.14000774460283 |
|
H -2.41158932974728 -1.62966443465771 2.02622946700866 |
|
H -1.02188316028882 -1.56408422270446 -2.01545504537687 |
|
H -0.85627765750308 -4.04574620057472 -1.99711413362847 |
|
H -1.48185820913360 -5.29294747271936 0.03900188721714 |
|
H -2.25406949553355 -4.08335006744909 2.03960055712970 |
|
C -1.37707539202247 2.04950862557225 1.91750379678035 |
|
C -3.40264284572424 0.75689197633458 2.02944210227520 |
|
C -3.70646779120143 1.35303653583373 3.23944992568737 |
|
C -2.84724429822619 2.29074284421013 3.79173661938138 |
|
C -1.68677241055731 2.64788634805710 3.12550196228501 |
|
H -0.48148210806518 2.33048997108868 1.37342738492775 |
|
H -4.08546432617260 0.04671127208601 1.58365862098257 |
|
H -4.62057558521666 1.09163145212929 3.75273987717802 |
|
H -3.09115093118787 2.75255764075089 4.73717356257930 |
|
H -1.02581604622691 3.39246387390774 3.54492355688228 |
|
H 4.23952942820043 1.61830411162928 -3.35280325779415 |
|
H 3.26273268779459 2.89524882826764 -4.25532158014204 |
|
|
|
Bond Distances (Angstroems) |
|
--------------------------- |
|
Ni1-P2=1.9111 Ni1-P3=2.1790 Ni1-N4=1.8136 Ni1-H7=1.4680 P2-Ni1=1.9111 P2-C11=1.8317 |
|
P2-C12=1.8318 P2-C13=1.8377 P3-Ni1=2.1790 P3-C8=1.8291 P3-C9=1.8196 P3-C10=1.8196 |
|
N4-Ni1=1.8136 N4-C5=1.1955 C5-N4=1.1955 C5-C6=1.3115 C6-C5=1.3115 C6-H74=1.0750 |
|
C6-H75=1.0736 H7-Ni1=1.4680 C8-P3=1.8291 C8-C24=1.3893 C8-C25=1.3917 C9-P3=1.8196 |
|
C9-C64=1.3900 C9-C65=1.3911 C10-P3=1.8196 C10-C54=1.3942 C10-C58=1.3866 C11-P2=1.8317 |
|
C11-C34=1.3878 C11-C38=1.3934 C12-P2=1.8318 C12-C14=1.3915 C12-C18=1.3929 C13-P2=1.8377 |
|
C13-C44=1.3894 C13-C48=1.3928 C14-C12=1.3915 C14-C15=1.3838 C14-H20=1.0897 C15-C14=1.3838 |
|
C15-C16=1.3843 C15-H21=1.0802 C16-C15=1.3843 C16-C17=1.3864 C16-H22=1.0803 C17-C16=1.3864 |
|
C17-C18=1.3824 C17-H23=1.0808 C18-C12=1.3929 C18-C17=1.3824 C18-H19=1.0816 H19-C18=1.0816 |
|
H20-C14=1.0897 H21-C15=1.0802 H22-C16=1.0803 H23-C17=1.0808 C24-C8=1.3893 C24-C28=1.3844 |
|
C24-H31=1.0812 C25-C8=1.3917 C25-C26=1.3809 C25-H32=1.0823 C26-C25=1.3809 C26-C27=1.3863 |
|
C26-H33=1.0801 C27-C26=1.3863 C27-C28=1.3843 C27-H30=1.0799 C28-C24=1.3844 C28-C27=1.3843 |
|
C28-H29=1.0806 H29-C28=1.0806 H30-C27=1.0799 H31-C24=1.0812 H32-C25=1.0823 H33-C26=1.0801 |
|
C34-C11=1.3878 C34-C35=1.3848 C34-H40=1.0804 C35-C34=1.3848 C35-C36=1.3838 C35-H41=1.0809 |
|
C36-C35=1.3838 C36-C37=1.3855 C36-H42=1.0803 C37-C36=1.3855 C37-C38=1.3809 C37-H43=1.0806 |
|
C38-C11=1.3934 C38-C37=1.3809 C38-H39=1.0827 H39-C38=1.0827 H40-C34=1.0804 H41-C35=1.0809 |
|
H42-C36=1.0803 H43-C37=1.0806 C44-C13=1.3894 C44-C45=1.3837 C44-H49=1.0807 C45-C44=1.3837 |
|
C45-C46=1.3839 C45-H50=1.0806 C46-C45=1.3839 C46-C47=1.3852 C46-H52=1.0802 C47-C46=1.3852 |
|
C47-C48=1.3811 C47-H53=1.0810 C48-C13=1.3928 C48-C47=1.3811 C48-H51=1.0820 H49-C44=1.0807 |
|
H50-C45=1.0806 H51-C48=1.0820 H52-C46=1.0802 H53-C47=1.0810 C54-C10=1.3942 C54-C55=1.3802 |
|
C54-H60=1.0881 C55-C54=1.3802 C55-C56=1.3866 C55-H61=1.0805 C56-C55=1.3866 C56-C57=1.3843 |
|
C56-H62=1.0800 C57-C56=1.3843 C57-C58=1.3849 C57-H63=1.0804 C58-C10=1.3866 C58-C57=1.3849 |
|
C58-H59=1.0801 H59-C58=1.0801 H60-C54=1.0881 H61-C55=1.0805 H62-C56=1.0800 H63-C57=1.0804 |
|
C64-C9=1.3900 C64-C68=1.3832 C64-H69=1.0849 C65-C9=1.3911 C65-C66=1.3827 C65-H70=1.0814 |
|
C66-C65=1.3827 C66-C67=1.3866 C66-H71=1.0805 C67-C66=1.3866 C67-C68=1.3850 C67-H72=1.0801 |
|
C68-C64=1.3832 C68-C67=1.3850 C68-H73=1.0804 H69-C64=1.0849 H70-C65=1.0814 H71-C66=1.0805 |
|
H72-C67=1.0801 H73-C68=1.0804 H74-C6=1.0750 H75-C6=1.0736 |
|
C H Rav=1.0810 sigma=0.0028 Rmin=1.0736 Rmax=1.0897 32 |
|
C C Rav=1.3842 sigma=0.0127 Rmin=1.3115 Rmax=1.3942 37 |
|
N C Rav=1.1955 sigma=0.0000 Rmin=1.1955 Rmax=1.1955 1 |
|
P C Rav=1.8283 sigma=0.0066 Rmin=1.8196 Rmax=1.8377 6 |
|
Ni H Rav=1.4680 sigma=0.0000 Rmin=1.4680 Rmax=1.4680 1 |
|
Ni N Rav=1.8136 sigma=0.0000 Rmin=1.8136 Rmax=1.8136 1 |
|
Ni P Rav=2.0451 sigma=0.1340 Rmin=1.9111 Rmax=2.1790 2 |
|
|
|
selected bond angles (degree) |
|
-------------------- |
|
P3-Ni1-P2=102.70 N4-Ni1-P2= 91.74 N4-Ni1-P3=153.82 H7-Ni1-P2=155.08 |
|
H7-Ni1-P3= 90.90 H7-Ni1-N4= 84.41 C11-P2-Ni1=119.16 C12-P2-Ni1=106.33 |
|
C12-P2-C11=101.56 C13-P2-Ni1=127.62 C13-P2-C11= 99.31 C13-P2-C12= 98.36 |
|
C8-P3-Ni1=119.23 C9-P3-Ni1=120.93 C9-P3-C8= 98.23 C10-P3-Ni1=108.08 |
|
C10-P3-C8=100.96 C10-P3-C9=107.18 C5-N4-Ni1=142.58 C6-C5-N4=174.76 |
|
H74-C6-C5=120.43 H75-C6-C5=121.28 H75-C6-H74=118.20 C24-C8-P3=123.56 |
|
C25-C8-P3=116.83 C25-C8-C24=119.57 C64-C9-P3=117.98 C65-C9-P3=122.21 |
|
C65-C9-C64=119.76 C54-C10-P3=113.22 C58-C10-P3=126.93 C58-C10-C54=119.82 |
|
|
|
selected dihedral angles (degree) |
|
--------------------------------- |
|
C11-P2-Ni1-P3=139.31 C11-P2-Ni1-N4=341.31 C11-P2-Ni1-H7=260.86 C12-P2-Ni1-P3=253.05 |
|
C12-P2-Ni1-N4= 95.06 C12-P2-Ni1-H7= 14.61 C13-P2-Ni1-P3= 7.71 C13-P2-Ni1-N4=209.71 |
|
C13-P2-Ni1-H7=129.26 C8-P3-Ni1-P2=197.18 C8-P3-Ni1-N4=319.11 C8-P3-Ni1-H7= 38.22 |
|
C9-P3-Ni1-P2= 75.40 C9-P3-Ni1-N4=197.33 C9-P3-Ni1-H7=276.45 C10-P3-Ni1-P2=311.50 |
|
C10-P3-Ni1-N4= 73.43 C10-P3-Ni1-H7=152.55 C5-N4-Ni1-P2=292.76 C5-N4-Ni1-P3=168.69 |
|
C5-N4-Ni1-H7= 88.08 C6-C5-N4-Ni1=166.95 H74-C6-C5-N4=274.78 H75-C6-C5-N4= 91.35 |
|
C24-C8-P3-Ni1=122.01 C24-C8-P3-C9=254.55 C24-C8-P3-C10= 3.93 C25-C8-P3-Ni1=299.71 |
|
C25-C8-P3-C9= 72.25 C25-C8-P3-C10=181.64 C64-C9-P3-Ni1= 1.55 C64-C9-P3-C8=230.10 |
|
C64-C9-P3-C10=125.88 C65-C9-P3-Ni1=178.82 C65-C9-P3-C8= 47.37 C65-C9-P3-C10=303.15 |
|
C54-C10-P3-Ni1=316.97 C54-C10-P3-C8= 82.88 C54-C10-P3-C9=185.14 C58-C10-P3-Ni1=135.15 |
|
C58-C10-P3-C8=261.06 C58-C10-P3-C9= 3.33 |
|
------------------------------------------------- |
|
| Final Singlepoint | |
|
------------------------------------------------- |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
|
: # basis functions 219 : |
|
: # atomic orbitals 216 : |
|
: # shells 120 : |
|
: # electrons 210 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? false : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -112.9316287 -0.112932E+03 0.157E-04 1.58 0.0 T |
|
2 -112.9316287 -0.103029E-09 0.118E-04 1.58 97.9 T |
|
3 -112.9316287 -0.372467E-10 0.865E-05 1.58 133.4 T |
|
|
|
*** convergence criteria satisfied after 3 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6805059 -18.5175 |
|
... ... ... ... |
|
99 2.0000 -0.3854036 -10.4874 |
|
100 2.0000 -0.3739565 -10.1759 |
|
101 2.0000 -0.3539022 -9.6302 |
|
102 2.0000 -0.3492244 -9.5029 |
|
103 2.0000 -0.3472479 -9.4491 |
|
104 2.0000 -0.3461480 -9.4192 |
|
105 2.0000 -0.3160677 -8.6006 (HOMO) |
|
106 -0.2578338 -7.0160 (LUMO) |
|
107 -0.2493558 -6.7853 |
|
108 -0.2450857 -6.6691 |
|
109 -0.2434016 -6.6233 |
|
110 -0.2372817 -6.4568 |
|
... ... ... |
|
216 3.9843175 108.4188 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0582338 Eh 1.5846 eV |
|
Fermi-level -0.2869507 Eh -7.8083 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.128 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.508%) |
|
Dispersion ... 0 min, 0.001 sec ( 1.024%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.287%) |
|
integral evaluation ... 0 min, 0.023 sec ( 17.796%) |
|
iterations ... 0 min, 0.021 sec ( 16.604%) |
|
molecular gradient ... 0 min, 0.081 sec ( 63.114%) |
|
printout ... 0 min, 0.001 sec ( 0.658%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -110.830095516537 Eh :: |
|
:: gradient norm 0.000712094797 Eh/a0 :: |
|
:: HOMO-LUMO gap 1.584622725182 eV :: |
|
::.................................................:: |
|
:: SCC energy -112.931628743500 Eh :: |
|
:: -> isotropic ES 0.036815851176 Eh :: |
|
:: -> anisotropic ES 0.009160544751 Eh :: |
|
:: -> anisotropic XC 0.066923398360 Eh :: |
|
:: -> dispersion -0.129664944084 Eh :: |
|
:: repulsion energy 2.048761886674 Eh :: |
|
:: add. restraining 0.046642993177 Eh :: |
|
:: total charge 0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
======================================================================== |
|
RELAXED SCAN |
|
------------------------------------------------------------------------ |
|
output written to xtbscan.log |
|
scaning constraint 1 |
|
... step 1 ... |
|
current energy: -110.86583242 |
|
bias energy: 0.00000847 |
|
unbiased energy: -110.86584089 |
|
... step 2 ... |
|
current energy: -110.86589555 |
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bias energy: 0.00000458 |
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unbiased energy: -110.86590012 |
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current energy: -110.86595028 |
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bias energy: 0.00000463 |
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current energy: -110.86598896 |
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bias energy: 0.00000030 |
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unbiased energy: -110.86598926 |
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current energy: -110.86603091 |
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bias energy: 0.00000269 |
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unbiased energy: -110.86603360 |
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current energy: -110.86605678 |
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current energy: -110.86607805 |
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current energy: -110.86608873 |
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current energy: -110.86609041 |
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bias energy: 0.00000010 |
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unbiased energy: -110.86609051 |
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current energy: -110.86611645 |
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unbiased energy: -110.86611660 |
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current energy: -110.86610317 |
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bias energy: 0.00000063 |
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unbiased energy: -110.86610379 |
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current energy: -110.86607402 |
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unbiased energy: -110.86608050 |
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current energy: -110.86604062 |
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unbiased energy: -110.86604514 |
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current energy: -110.86648668 |
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unbiased energy: -110.86648726 |
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current energy: -110.86646184 |
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bias energy: 0.00000540 |
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unbiased energy: -110.86646724 |
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current energy: -110.86641268 |
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bias energy: 0.00000807 |
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unbiased energy: -110.86642075 |
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current energy: -110.86633805 |
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bias energy: 0.00002113 |
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unbiased energy: -110.86635918 |
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current energy: -110.86624297 |
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bias energy: 0.00002355 |
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unbiased energy: -110.86626652 |
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current energy: -110.86612561 |
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bias energy: 0.00003676 |
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unbiased energy: -110.86616237 |
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current energy: -110.86597502 |
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bias energy: 0.00004846 |
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unbiased energy: -110.86602347 |
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current energy: -110.86580463 |
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bias energy: 0.00007760 |
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unbiased energy: -110.86588223 |
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current energy: -110.86560883 |
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bias energy: 0.00009223 |
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unbiased energy: -110.86570106 |
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current energy: -110.86538807 |
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bias energy: 0.00011493 |
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unbiased energy: -110.86550300 |
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current energy: -110.86514515 |
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bias energy: 0.00013774 |
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unbiased energy: -110.86528290 |
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current energy: -110.86498377 |
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bias energy: 0.00009571 |
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unbiased energy: -110.86507948 |
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current energy: -110.86476947 |
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bias energy: 0.00010108 |
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unbiased energy: -110.86487055 |
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current energy: -110.87953492 |
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bias energy: 0.00092248 |
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unbiased energy: -110.88045739 |
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current energy: -110.88021360 |
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bias energy: 0.00091144 |
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unbiased energy: -110.88112504 |
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current energy: -110.88090646 |
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bias energy: 0.00095741 |
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unbiased energy: -110.88186387 |
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current energy: -110.88160377 |
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bias energy: 0.00100700 |
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unbiased energy: -110.88261077 |
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current energy: -110.88230953 |
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bias energy: 0.00101667 |
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unbiased energy: -110.88332619 |
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current energy: -110.88302816 |
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bias energy: 0.00101390 |
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unbiased energy: -110.88404206 |
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current energy: -110.88374650 |
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bias energy: 0.00101747 |
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unbiased energy: -110.88476397 |
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current energy: -110.88447951 |
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bias energy: 0.00103736 |
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unbiased energy: -110.88551687 |
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current energy: -110.88521482 |
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bias energy: 0.00105967 |
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unbiased energy: -110.88627449 |
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current energy: -110.88595189 |
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bias energy: 0.00106784 |
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unbiased energy: -110.88701973 |
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current energy: -110.88668738 |
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bias energy: 0.00108376 |
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unbiased energy: -110.88777113 |
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current energy: -110.88742122 |
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bias energy: 0.00104967 |
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unbiased energy: -110.88847089 |
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current energy: -110.88818236 |
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bias energy: 0.00109340 |
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unbiased energy: -110.88927576 |
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current energy: -110.88891350 |
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bias energy: 0.00106368 |
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unbiased energy: -110.88997718 |
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current energy: -110.88963368 |
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bias energy: 0.00104592 |
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unbiased energy: -110.89067960 |
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current energy: -110.89034622 |
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bias energy: 0.00101636 |
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unbiased energy: -110.89136258 |
|
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current energy: -110.89105655 |
|
bias energy: 0.00095499 |
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unbiased energy: -110.89201154 |
|
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current energy: -110.89175179 |
|
bias energy: 0.00094527 |
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unbiased energy: -110.89269707 |
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current energy: -110.89242761 |
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bias energy: 0.00088858 |
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unbiased energy: -110.89331619 |
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current energy: -110.89309413 |
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bias energy: 0.00085685 |
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unbiased energy: -110.89395098 |
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... step 47 ... |
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current energy: -110.89374003 |
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bias energy: 0.00082938 |
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unbiased energy: -110.89456941 |
|
... step 48 ... |
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current energy: -110.89436827 |
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bias energy: 0.00076695 |
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unbiased energy: -110.89513522 |
|
... step 49 ... |
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current energy: -110.89497349 |
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bias energy: 0.00071889 |
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unbiased energy: -110.89569238 |
|
... step 50 ... |
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current energy: -110.89555413 |
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bias energy: 0.00062785 |
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unbiased energy: -110.89618198 |
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... step 51 ... |
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current energy: -110.89611842 |
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bias energy: 0.00058800 |
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unbiased energy: -110.89670642 |
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current energy: -110.89665006 |
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bias energy: 0.00054501 |
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unbiased energy: -110.89719506 |
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current energy: -110.89715502 |
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bias energy: 0.00048490 |
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unbiased energy: -110.89763992 |
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current energy: -110.89762876 |
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bias energy: 0.00042460 |
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unbiased energy: -110.89805336 |
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current energy: -110.89807406 |
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bias energy: 0.00034141 |
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unbiased energy: -110.89841547 |
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current energy: -110.89848614 |
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bias energy: 0.00029722 |
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unbiased energy: -110.89878336 |
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current energy: -110.89886349 |
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bias energy: 0.00025052 |
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unbiased energy: -110.89911401 |
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current energy: -110.89920456 |
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bias energy: 0.00019886 |
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unbiased energy: -110.89940342 |
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current energy: -110.89949776 |
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bias energy: 0.00015430 |
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unbiased energy: -110.89965206 |
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current energy: -110.89974894 |
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bias energy: 0.00010980 |
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unbiased energy: -110.89985874 |
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current energy: -110.89995653 |
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bias energy: 0.00007186 |
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unbiased energy: -110.90002838 |
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... step 62 ... |
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current energy: -110.90011831 |
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bias energy: 0.00003990 |
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unbiased energy: -110.90015821 |
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current energy: -110.90023161 |
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bias energy: 0.00001581 |
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unbiased energy: -110.90024741 |
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... step 64 ... |
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current energy: -110.90033715 |
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bias energy: 0.00000355 |
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unbiased energy: -110.90034070 |
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... step 65 ... |
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current energy: -110.90035082 |
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bias energy: 0.00000079 |
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unbiased energy: -110.90035161 |
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... step 66 ... |
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current energy: -110.90029821 |
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bias energy: 0.00001682 |
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unbiased energy: -110.90031503 |
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... step 67 ... |
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current energy: -110.90018053 |
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bias energy: 0.00004048 |
|
unbiased energy: -110.90022101 |
|
... step 68 ... |
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current energy: -110.90000385 |
|
bias energy: 0.00010016 |
|
unbiased energy: -110.90010401 |
|
... step 69 ... |
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current energy: -110.89979518 |
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bias energy: 0.00016115 |
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unbiased energy: -110.89995634 |
|
... step 70 ... |
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current energy: -110.89947703 |
|
bias energy: 0.00027415 |
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unbiased energy: -110.89975119 |
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... step 71 ... |
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current energy: -110.89906931 |
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bias energy: 0.00042438 |
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unbiased energy: -110.89949369 |
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current energy: -110.89857132 |
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bias energy: 0.00061508 |
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unbiased energy: -110.89918640 |
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current energy: -110.89797953 |
|
bias energy: 0.00085353 |
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unbiased energy: -110.89883306 |
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current energy: -110.89728970 |
|
bias energy: 0.00114469 |
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unbiased energy: -110.89843439 |
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... step 75 ... |
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current energy: -110.89649629 |
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bias energy: 0.00149596 |
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unbiased energy: -110.89799225 |
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current energy: -110.89559505 |
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bias energy: 0.00191347 |
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unbiased energy: -110.89750851 |
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current energy: -110.89461062 |
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bias energy: 0.00235075 |
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unbiased energy: -110.89696137 |
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current energy: -110.89347408 |
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bias energy: 0.00287231 |
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unbiased energy: -110.89634639 |
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current energy: -110.89221670 |
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bias energy: 0.00358964 |
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unbiased energy: -110.89580634 |
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... step 80 ... |
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current energy: -110.89082278 |
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bias energy: 0.00437629 |
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unbiased energy: -110.89519907 |
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... step 81 ... |
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current energy: -110.88929585 |
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bias energy: 0.00524257 |
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unbiased energy: -110.89453842 |
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current energy: -110.88762819 |
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bias energy: 0.00620076 |
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unbiased energy: -110.89382895 |
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current energy: -110.88582047 |
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bias energy: 0.00726381 |
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unbiased energy: -110.89308428 |
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current energy: -110.88386381 |
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bias energy: 0.00843781 |
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unbiased energy: -110.89230162 |
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current energy: -110.88175265 |
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bias energy: 0.00967128 |
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unbiased energy: -110.89142393 |
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current energy: -110.87949743 |
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bias energy: 0.01117199 |
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unbiased energy: -110.89066942 |
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current energy: -110.87707971 |
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bias energy: 0.01273431 |
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unbiased energy: -110.88981402 |
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current energy: -110.87450381 |
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bias energy: 0.01441755 |
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unbiased energy: -110.88892136 |
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current energy: -110.87175965 |
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bias energy: 0.01622771 |
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unbiased energy: -110.88798736 |
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current energy: -110.86885223 |
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bias energy: 0.01826437 |
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unbiased energy: -110.88711660 |
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current energy: -110.86577864 |
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bias energy: 0.02037846 |
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unbiased energy: -110.88615710 |
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current energy: -110.86253042 |
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bias energy: 0.02263612 |
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unbiased energy: -110.88516654 |
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current energy: -110.85910845 |
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bias energy: 0.02506421 |
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unbiased energy: -110.88417266 |
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current energy: -110.85550710 |
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bias energy: 0.02775487 |
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unbiased energy: -110.88326197 |
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current energy: -110.85172930 |
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bias energy: 0.03040747 |
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unbiased energy: -110.88213677 |
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current energy: -110.84777214 |
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bias energy: 0.03334534 |
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unbiased energy: -110.88111748 |
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current energy: -110.84363053 |
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bias energy: 0.03644518 |
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unbiased energy: -110.88007571 |
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current energy: -110.83930502 |
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bias energy: 0.03966587 |
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unbiased energy: -110.87897090 |
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current energy: -110.83479247 |
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bias energy: 0.04312010 |
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unbiased energy: -110.87791257 |
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current energy: -110.83009214 |
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bias energy: 0.04668261 |
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unbiased energy: -110.87677476 |
|
------------------------------------------------- |
|
| Property Printout | |
|
------------------------------------------------- |
|
|
|
* Orbital Energies and Occupations |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6805629 -18.5191 |
|
... ... ... ... |
|
93 2.0000 -0.4074830 -11.0882 |
|
94 2.0000 -0.4039050 -10.9908 |
|
95 2.0000 -0.4030549 -10.9677 |
|
96 2.0000 -0.4016241 -10.9287 |
|
97 2.0000 -0.3978442 -10.8259 |
|
98 2.0000 -0.3955117 -10.7624 |
|
99 2.0000 -0.3853675 -10.4864 |
|
100 2.0000 -0.3735741 -10.1655 |
|
101 2.0000 -0.3538391 -9.6285 |
|
102 2.0000 -0.3491365 -9.5005 |
|
103 2.0000 -0.3476189 -9.4592 |
|
104 2.0000 -0.3460603 -9.4168 |
|
105 2.0000 -0.3155861 -8.5875 (HOMO) |
|
106 -0.2572100 -6.9990 (LUMO) |
|
107 -0.2496247 -6.7926 |
|
108 -0.2450350 -6.6677 |
|
109 -0.2436221 -6.6293 |
|
110 -0.2377104 -6.4684 |
|
111 -0.2364525 -6.4342 |
|
112 -0.2344120 -6.3787 |
|
113 -0.2306019 -6.2750 |
|
114 -0.2285353 -6.2188 |
|
115 -0.2277931 -6.1986 |
|
116 -0.2262226 -6.1558 |
|
... ... ... |
|
216 4.0092529 109.0973 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0583761 Eh 1.5885 eV |
|
Fermi-level -0.2863980 Eh -7.7933 eV |
|
|
|
# Z covCN q C6AA α(0) |
|
1 28 Ni 3.584 -0.579 195.705 28.865 |
|
2 15 P 4.397 0.123 154.864 22.354 |
|
3 15 P 4.382 0.127 154.711 22.343 |
|
4 7 N 1.811 -0.092 23.778 7.224 |
|
5 6 C 1.898 0.086 28.959 8.691 |
|
6 6 C 2.834 -0.157 32.048 9.277 |
|
7 1 H 0.897 -0.014 3.318 2.850 |
|
8 6 C 2.919 0.011 27.767 8.641 |
|
9 6 C 2.919 0.007 27.858 8.655 |
|
10 6 C 2.920 0.011 27.780 8.643 |
|
11 6 C 2.917 0.008 27.842 8.653 |
|
12 6 C 2.918 0.010 27.799 8.646 |
|
13 6 C 2.916 -0.004 28.135 8.698 |
|
14 6 C 3.010 -0.015 28.366 8.737 |
|
15 6 C 2.918 -0.030 28.744 8.792 |
|
16 6 C 2.920 -0.027 28.682 8.782 |
|
17 6 C 2.919 -0.030 28.740 8.791 |
|
18 6 C 2.968 -0.028 28.688 8.785 |
|
19 1 H 0.925 0.031 2.575 2.509 |
|
20 1 H 0.924 0.090 1.883 2.146 |
|
21 1 H 0.926 0.036 2.496 2.471 |
|
22 1 H 0.926 0.032 2.557 2.500 |
|
23 1 H 0.926 0.030 2.586 2.515 |
|
24 6 C 2.966 -0.027 28.679 8.784 |
|
25 6 C 3.024 -0.021 28.495 8.756 |
|
26 6 C 2.919 -0.026 28.641 8.776 |
|
27 6 C 2.920 -0.026 28.662 8.779 |
|
28 6 C 2.920 -0.028 28.694 8.784 |
|
29 1 H 0.926 0.035 2.518 2.481 |
|
30 1 H 0.926 0.036 2.496 2.471 |
|
31 1 H 0.926 0.034 2.533 2.489 |
|
32 1 H 0.925 0.057 2.237 2.339 |
|
33 1 H 0.926 0.039 2.456 2.451 |
|
34 6 C 2.963 -0.028 28.695 8.787 |
|
35 6 C 2.920 -0.028 28.709 8.787 |
|
36 6 C 2.920 -0.028 28.692 8.784 |
|
37 6 C 2.918 -0.029 28.716 8.788 |
|
38 6 C 3.024 -0.018 28.424 8.745 |
|
39 1 H 0.925 0.053 2.288 2.365 |
|
40 1 H 0.926 0.031 2.573 2.508 |
|
41 1 H 0.926 0.029 2.598 2.521 |
|
42 1 H 0.926 0.031 2.578 2.511 |
|
43 1 H 0.926 0.032 2.564 2.504 |
|
44 6 C 2.971 -0.030 28.735 8.793 |
|
45 6 C 2.920 -0.029 28.724 8.789 |
|
46 6 C 2.920 -0.029 28.736 8.791 |
|
47 6 C 2.919 -0.030 28.750 8.793 |
|
48 6 C 3.001 -0.026 28.639 8.779 |
|
49 1 H 0.926 0.034 2.537 2.491 |
|
50 1 H 0.926 0.029 2.606 2.524 |
|
51 1 H 0.925 0.033 2.538 2.491 |
|
52 1 H 0.926 0.029 2.598 2.521 |
|
53 1 H 0.926 0.026 2.644 2.543 |
|
54 6 C 3.076 -0.013 28.250 8.714 |
|
55 6 C 2.917 -0.027 28.684 8.783 |
|
56 6 C 2.921 -0.027 28.681 8.782 |
|
57 6 C 2.921 -0.027 28.675 8.781 |
|
58 6 C 2.953 -0.028 28.708 8.788 |
|
59 1 H 0.926 0.033 2.538 2.491 |
|
60 1 H 0.925 0.080 1.974 2.197 |
|
61 1 H 0.926 0.036 2.502 2.474 |
|
62 1 H 0.926 0.033 2.539 2.492 |
|
63 1 H 0.926 0.031 2.568 2.506 |
|
64 6 C 3.013 -0.018 28.448 8.749 |
|
65 6 C 2.980 -0.026 28.646 8.779 |
|
66 6 C 2.919 -0.028 28.691 8.784 |
|
67 6 C 2.920 -0.025 28.630 8.774 |
|
68 6 C 2.918 -0.028 28.692 8.784 |
|
69 1 H 0.925 0.060 2.199 2.319 |
|
70 1 H 0.925 0.039 2.468 2.456 |
|
71 1 H 0.926 0.036 2.505 2.475 |
|
72 1 H 0.926 0.037 2.494 2.470 |
|
73 1 H 0.926 0.036 2.498 2.472 |
|
74 1 H 0.926 0.032 2.559 2.501 |
|
75 1 H 0.926 0.041 2.429 2.437 |
|
|
|
Mol. C6AA /au·bohr⁶ : 89179.026674 |
|
Mol. C8AA /au·bohr⁸ : 2581952.695889 |
|
Mol. α(0) /au : 495.502531 |
|
|
|
|
|
Wiberg/Mayer (AO) data. |
|
largest (>0.10) Wiberg bond orders for each atom |
|
|
|
--------------------------------------------------------------------------- |
|
# Z sym total # sym WBO # sym WBO # sym WBO |
|
--------------------------------------------------------------------------- |
|
1 28 Ni 3.905 -- 4 N 0.911 2 P 0.844 3 P 0.791 |
|
7 H 0.784 6 C 0.117 |
|
2 15 P 4.322 -- 12 C 0.975 11 C 0.971 13 C 0.969 |
|
1 Ni 0.844 |
|
3 15 P 4.261 -- 9 C 0.986 10 C 0.984 8 C 0.975 |
|
1 Ni 0.791 |
|
4 7 N 3.463 -- 5 C 2.134 1 Ni 0.911 6 C 0.138 |
|
5 6 C 3.949 -- 4 N 2.134 6 C 1.680 |
|
6 6 C 3.893 -- 5 C 1.680 75 H 0.947 74 H 0.946 |
|
4 N 0.138 1 Ni 0.117 |
|
7 1 H 0.993 -- 1 Ni 0.784 |
|
8 6 C 3.982 -- 24 C 1.398 25 C 1.383 3 P 0.975 |
|
27 C 0.105 |
|
9 6 C 3.977 -- 64 C 1.395 65 C 1.385 3 P 0.986 |
|
67 C 0.105 |
|
10 6 C 3.978 -- 58 C 1.401 54 C 1.373 3 P 0.984 |
|
56 C 0.106 |
|
11 6 C 3.979 -- 34 C 1.404 38 C 1.381 2 P 0.971 |
|
36 C 0.107 |
|
12 6 C 3.983 -- 14 C 1.395 18 C 1.382 2 P 0.975 |
|
16 C 0.106 |
|
13 6 C 3.979 -- 44 C 1.399 48 C 1.384 2 P 0.969 |
|
46 C 0.106 |
|
14 6 C 3.988 -- 15 C 1.438 12 C 1.395 20 H 0.901 |
|
17 C 0.107 |
|
15 6 C 3.991 -- 16 C 1.442 14 C 1.438 21 H 0.970 |
|
18 C 0.110 |
|
16 6 C 3.984 -- 15 C 1.442 17 C 1.429 22 H 0.971 |
|
12 C 0.106 |
|
17 6 C 3.990 -- 18 C 1.452 16 C 1.429 23 H 0.970 |
|
14 C 0.107 |
|
18 6 C 3.991 -- 17 C 1.452 12 C 1.382 19 H 0.963 |
|
15 C 0.110 |
|
19 1 H 0.999 -- 18 C 0.963 |
|
20 1 H 0.992 -- 14 C 0.901 |
|
21 1 H 0.998 -- 15 C 0.970 |
|
22 1 H 0.998 -- 16 C 0.971 |
|
23 1 H 0.999 -- 17 C 0.970 |
|
24 6 C 3.988 -- 28 C 1.438 8 C 1.398 31 H 0.961 |
|
26 C 0.107 |
|
25 6 C 3.988 -- 26 C 1.456 8 C 1.383 32 H 0.951 |
|
28 C 0.110 |
|
26 6 C 3.990 -- 25 C 1.456 27 C 1.428 33 H 0.969 |
|
24 C 0.107 |
|
27 6 C 3.986 -- 28 C 1.442 26 C 1.428 30 H 0.971 |
|
8 C 0.105 |
|
28 6 C 3.990 -- 27 C 1.442 24 C 1.438 29 H 0.969 |
|
25 C 0.110 |
|
29 1 H 0.998 -- 28 C 0.969 |
|
30 1 H 0.998 -- 27 C 0.971 |
|
31 1 H 0.999 -- 24 C 0.961 |
|
32 1 H 0.996 -- 25 C 0.951 |
|
33 1 H 0.998 -- 26 C 0.969 |
|
34 6 C 3.991 -- 35 C 1.437 11 C 1.404 40 H 0.960 |
|
37 C 0.108 |
|
35 6 C 3.991 -- 36 C 1.443 34 C 1.437 41 H 0.970 |
|
38 C 0.110 |
|
36 6 C 3.990 -- 35 C 1.443 37 C 1.429 42 H 0.971 |
|
11 C 0.107 |
|
37 6 C 3.991 -- 38 C 1.453 36 C 1.429 43 H 0.970 |
|
34 C 0.108 |
|
38 6 C 3.990 -- 37 C 1.453 11 C 1.381 39 H 0.949 |
|
35 C 0.110 |
|
39 1 H 0.997 -- 38 C 0.949 |
|
40 1 H 0.999 -- 34 C 0.960 |
|
41 1 H 0.999 -- 35 C 0.970 |
|
42 1 H 0.998 -- 36 C 0.971 |
|
43 1 H 0.998 -- 37 C 0.970 |
|
44 6 C 3.989 -- 45 C 1.442 13 C 1.399 49 H 0.958 |
|
47 C 0.106 |
|
45 6 C 3.990 -- 44 C 1.442 46 C 1.439 50 H 0.970 |
|
48 C 0.109 |
|
46 6 C 3.986 -- 45 C 1.439 47 C 1.430 52 H 0.971 |
|
13 C 0.106 |
|
47 6 C 3.991 -- 48 C 1.452 46 C 1.430 53 H 0.970 |
|
44 C 0.106 |
|
48 6 C 3.991 -- 47 C 1.452 13 C 1.384 51 H 0.951 |
|
45 C 0.109 |
|
49 1 H 0.999 -- 44 C 0.958 |
|
50 1 H 0.998 -- 45 C 0.970 |
|
51 1 H 0.999 -- 48 C 0.951 |
|
52 1 H 0.998 -- 46 C 0.971 |
|
53 1 H 0.999 -- 47 C 0.970 |
|
54 6 C 3.988 -- 55 C 1.454 10 C 1.373 60 H 0.919 |
|
57 C 0.109 |
|
55 6 C 3.989 -- 54 C 1.454 56 C 1.426 61 H 0.969 |
|
58 C 0.106 |
|
56 6 C 3.987 -- 57 C 1.442 55 C 1.426 62 H 0.971 |
|
10 C 0.106 |
|
57 6 C 3.990 -- 56 C 1.442 58 C 1.436 63 H 0.970 |
|
54 C 0.109 |
|
58 6 C 3.988 -- 57 C 1.436 10 C 1.401 59 H 0.961 |
|
55 C 0.106 |
|
59 1 H 0.999 -- 58 C 0.961 |
|
60 1 H 0.993 -- 54 C 0.919 |
|
61 1 H 0.998 -- 55 C 0.969 |
|
62 1 H 0.998 -- 56 C 0.971 |
|
63 1 H 0.998 -- 57 C 0.970 |
|
64 6 C 3.988 -- 68 C 1.439 9 C 1.395 69 H 0.942 |
|
66 C 0.107 |
|
65 6 C 3.990 -- 66 C 1.451 9 C 1.385 70 H 0.962 |
|
68 C 0.110 |
|
66 6 C 3.990 -- 65 C 1.451 67 C 1.430 71 H 0.969 |
|
64 C 0.107 |
|
67 6 C 3.986 -- 68 C 1.441 66 C 1.430 72 H 0.971 |
|
9 C 0.105 |
|
68 6 C 3.991 -- 67 C 1.441 64 C 1.439 73 H 0.970 |
|
65 C 0.110 |
|
69 1 H 0.996 -- 64 C 0.942 |
|
70 1 H 0.998 -- 65 C 0.962 |
|
71 1 H 0.998 -- 66 C 0.969 |
|
72 1 H 0.998 -- 67 C 0.971 |
|
73 1 H 0.998 -- 68 C 0.970 |
|
74 1 H 0.998 -- 6 C 0.946 |
|
75 1 H 0.996 -- 6 C 0.947 |
|
--------------------------------------------------------------------------- |
|
|
|
Topologies differ in total number of bonds |
|
Writing topology from bond orders to xtbtopo.mol |
|
|
|
molecular dipole: |
|
x y z tot (Debye) |
|
q only: -1.107 -0.604 1.632 |
|
full: -0.618 -1.086 2.262 6.568 |
|
molecular quadrupole (traceless): |
|
xx xy yy xz yz zz |
|
q only: 8.590 -2.751 2.567 3.298 10.234 -11.156 |
|
q+dip: 9.001 1.176 5.849 -0.734 14.205 -14.850 |
|
full: 11.380 -0.304 2.644 0.791 12.689 -14.024 |
|
|
|
------------------------------------------------- |
|
| Geometry Summary | |
|
------------------------------------------------- |
|
|
|
molecular mass/u : 624.3175833 |
|
center of mass at/Å : -0.0061464 0.0166380 -0.0078020 |
|
moments of inertia/u·Å² : 0.4754307E+04 0.7162377E+04 0.7377913E+04 |
|
rotational constants/cm⁻¹ : 0.3545760E-02 0.2353636E-02 0.2284878E-02 |
|
|
|
* 79 selected distances |
|
|
|
# Z # Z value/Å |
|
1 28 Ni 2 15 P 1.9113211 |
|
1 28 Ni 3 15 P 2.1808226 (max) |
|
1 28 Ni 4 7 N 1.8152402 |
|
4 7 N 5 6 C 1.1954154 |
|
5 6 C 6 6 C 1.3114779 |
|
3 15 P 8 6 C 1.8284185 |
|
3 15 P 9 6 C 1.8197785 |
|
3 15 P 10 6 C 1.8189466 |
|
2 15 P 11 6 C 1.8320466 |
|
2 15 P 12 6 C 1.8310798 |
|
2 15 P 13 6 C 1.8379262 |
|
12 6 C 14 6 C 1.3918407 |
|
14 6 C 15 6 C 1.3837482 |
|
15 6 C 16 6 C 1.3844608 |
|
16 6 C 17 6 C 1.3864315 |
|
12 6 C 18 6 C 1.3925775 |
|
17 6 C 18 6 C 1.3825067 |
|
18 6 C 19 1 H 1.0815456 |
|
14 6 C 20 1 H 1.0908369 |
|
15 6 C 21 1 H 1.0802011 |
|
16 6 C 22 1 H 1.0802952 |
|
17 6 C 23 1 H 1.0807586 |
|
8 6 C 24 6 C 1.3887754 |
|
8 6 C 25 6 C 1.3918381 |
|
25 6 C 26 6 C 1.3807803 |
|
26 6 C 27 6 C 1.3864201 |
|
24 6 C 28 6 C 1.3846747 |
|
27 6 C 28 6 C 1.3840315 |
|
28 6 C 29 1 H 1.0805308 |
|
27 6 C 30 1 H 1.0800307 |
|
24 6 C 31 1 H 1.0810627 |
|
25 6 C 32 1 H 1.0824280 |
|
26 6 C 33 1 H 1.0800394 |
|
11 6 C 34 6 C 1.3876766 |
|
34 6 C 35 6 C 1.3847808 |
|
35 6 C 36 6 C 1.3837256 |
|
36 6 C 37 6 C 1.3856385 |
|
11 6 C 38 6 C 1.3935815 |
|
37 6 C 38 6 C 1.3808273 |
|
38 6 C 39 1 H 1.0827499 |
|
34 6 C 40 1 H 1.0804031 |
|
35 6 C 41 1 H 1.0808701 |
|
36 6 C 42 1 H 1.0803114 |
|
37 6 C 43 1 H 1.0805416 |
|
13 6 C 44 6 C 1.3895497 |
|
44 6 C 45 6 C 1.3835356 |
|
45 6 C 46 6 C 1.3839008 |
|
46 6 C 47 6 C 1.3851064 |
|
13 6 C 48 6 C 1.3926881 |
|
47 6 C 48 6 C 1.3811117 |
|
44 6 C 49 1 H 1.0806138 |
|
45 6 C 50 1 H 1.0805890 |
|
48 6 C 51 1 H 1.0817626 |
|
46 6 C 52 1 H 1.0802124 |
|
47 6 C 53 1 H 1.0809545 |
|
10 6 C 54 6 C 1.3945796 |
|
54 6 C 55 6 C 1.3802647 |
|
55 6 C 56 6 C 1.3867516 |
|
56 6 C 57 6 C 1.3843154 |
|
10 6 C 58 6 C 1.3864115 |
|
57 6 C 58 6 C 1.3849497 |
|
58 6 C 59 1 H 1.0801324 |
|
54 6 C 60 1 H 1.0900096 |
|
55 6 C 61 1 H 1.0805501 |
|
56 6 C 62 1 H 1.0800826 |
|
57 6 C 63 1 H 1.0803246 |
|
9 6 C 64 6 C 1.3900738 |
|
9 6 C 65 6 C 1.3911332 |
|
65 6 C 66 6 C 1.3826262 |
|
66 6 C 67 6 C 1.3866268 |
|
64 6 C 68 6 C 1.3833335 |
|
67 6 C 68 6 C 1.3848805 |
|
64 6 C 69 1 H 1.0843221 |
|
65 6 C 70 1 H 1.0813814 |
|
66 6 C 71 1 H 1.0804722 |
|
67 6 C 72 1 H 1.0801191 |
|
68 6 C 73 1 H 1.0803585 |
|
6 6 C 74 1 H 1.0750755 |
|
6 6 C 75 1 H 1.0739769 (min) |
|
|
|
* 6 distinct bonds (by element types) |
|
|
|
Z Z # av. dist./Å max./Å min./Å |
|
1 H 6 C 32 1.0810482 1.0908369 1.0739769 |
|
6 C 6 C 37 1.3842603 1.3945796 1.3114779 |
|
6 C 7 N 1 1.1954154 1.1954154 1.1954154 |
|
6 C 15 P 6 1.8280327 1.8379262 1.8189466 |
|
7 N 28 Ni 1 1.8152402 1.8152402 1.8152402 |
|
15 P 28 Ni 2 2.0460719 2.1808226 1.9113211 |
|
|
|
|
|
optimized geometry written to: xtbopt.xyz |
|
|
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -110.830095516537 Eh | |
|
| GRADIENT NORM 0.000712094797 Eh/α | |
|
| HOMO-LUMO GAP 1.588494907211 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/07/12 at 22:05:58.543 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 2 min, 43.358 sec |
|
* cpu-time: 0 d, 0 h, 2 min, 43.311 sec |
|
* ratio c/w: 1.000 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.287 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.269 sec |
|
* ratio c/w: 0.937 speedup |
|
ANC optimizer: |
|
* wall-time: 0 d, 0 h, 2 min, 43.036 sec |
|
* cpu-time: 0 d, 0 h, 2 min, 43.007 sec |
|
* ratio c/w: 1.000 speedup |
|
|
|
|