----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | | Aditya W. Sakti | | Departemen Kimia | | Universitas Pertamina | ----------------------------------------------------------- * xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 08/29/2021 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2022/07/12 at 22:03:15.185 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : /usr/local/bin/xtb geom.xyz --opt -P 1 --input cmmd.in hostname : compute coordinate file : geom.xyz number of atoms : 75 number of electrons : 210 charge : 0 spin : 0.0 first test random number : 0.49822902127149 ID Z sym. atoms 1 28 Ni 1 2 15 P 2, 3 3 7 N 4 4 6 C 5, 6, 8-18, 24-28, 34-38, 44-48, 54-58, 64-68 5 1 H 7, 19-23, 29-33, 39-43, 49-53, 59-63, 69-75 constraining bond 1 2 to 1.4000000 Å, actual value: 2.3255589 Å ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 ................................................... : 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 -112.6197503 -0.112620E+03 0.527E+00 1.18 0.0 T 2 -112.8639341 -0.244184E+00 0.296E+00 1.95 1.0 T 3 -112.6628350 0.201099E+00 0.223E+00 1.24 1.0 T 4 -112.8397568 -0.176922E+00 0.107E+00 1.57 1.0 T 5 -112.9267287 -0.869719E-01 0.411E-01 1.71 1.0 T 6 -112.9304721 -0.374337E-02 0.254E-01 1.60 1.0 T 7 -112.9304368 0.352137E-04 0.181E-01 1.53 1.0 T 8 -112.9311814 -0.744542E-03 0.105E-01 1.57 1.0 T 9 -112.9313616 -0.180178E-03 0.633E-02 1.58 1.0 T 10 -112.9314354 -0.738210E-04 0.373E-02 1.58 1.0 T 11 -112.9314531 -0.176801E-04 0.203E-02 1.58 1.0 T 12 -112.9314586 -0.555047E-05 0.875E-03 1.58 1.3 T 13 -112.9314596 -0.982356E-06 0.500E-03 1.58 2.3 T 14 -112.9314602 -0.652889E-06 0.236E-03 1.58 4.9 T 15 -112.9314604 -0.119950E-06 0.106E-03 1.58 10.9 T 16 -112.9314604 -0.686904E-08 0.825E-04 1.58 14.0 T 17 -112.9314604 -0.139877E-07 0.469E-04 1.58 24.6 T *** convergence criteria satisfied after 17 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6746109 -18.3571 ... ... ... ... 99 2.0000 -0.3800848 -10.3426 100 2.0000 -0.3785378 -10.3005 101 2.0000 -0.3470306 -9.4432 102 2.0000 -0.3422071 -9.3119 103 2.0000 -0.3391716 -9.2293 104 2.0000 -0.3360422 -9.1442 105 2.0000 -0.3208142 -8.7298 (HOMO) 106 -0.2627081 -7.1487 (LUMO) 107 -0.2488781 -6.7723 108 -0.2446274 -6.6566 109 -0.2430883 -6.6148 110 -0.2396634 -6.5216 ... ... ... 216 2.5080606 68.2478 ------------------------------------------------------------- HL-Gap 0.0581061 Eh 1.5811 eV Fermi-level -0.2917612 Eh -7.9392 eV SCC (total) 0 d, 0 h, 0 min, 0.286 sec SCC setup ... 0 min, 0.001 sec ( 0.484%) Dispersion ... 0 min, 0.003 sec ( 1.068%) classical contributions ... 0 min, 0.001 sec ( 0.290%) integral evaluation ... 0 min, 0.070 sec ( 24.498%) iterations ... 0 min, 0.129 sec ( 44.961%) molecular gradient ... 0 min, 0.081 sec ( 28.254%) printout ... 0 min, 0.001 sec ( 0.437%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -110.747350157116 Eh :: :: gradient norm 0.247327894133 Eh/a0 :: :: HOMO-LUMO gap 1.581147922656 eV :: ::.................................................:: :: SCC energy -112.931460386219 Eh :: :: -> isotropic ES 0.037897485140 Eh :: :: -> anisotropic ES 0.008483807661 Eh :: :: -> anisotropic XC 0.065598302786 Eh :: :: -> dispersion -0.126835097161 Eh :: :: repulsion energy 2.025083914659 Eh :: :: add. restraining 0.152959278048 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 500 : : ANC micro-cycles 20 : : degrees of freedom 219 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9220447484492588E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010017 0.010158 0.010228 0.010453 0.010497 0.010528 0.010597 0.010674 0.010749 0.010776 0.010799 Highest eigenvalues 2.002632 2.006824 2.007405 2.008292 2.009450 2.718584 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -112.9314604 -0.112931E+03 0.295E-04 1.58 0.0 T 2 -112.9314604 -0.422602E-09 0.229E-04 1.58 50.4 T 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 gradient norm : 0.2473276 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.5388286 α lambda -0.1151695E+00 maximum displ.: 0.2838874 α in ANC's #140, #59, #160, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -112.9044696 -0.112904E+03 0.375E-01 1.58 0.0 T 2 -112.9053953 -0.925756E-03 0.211E-01 1.55 1.0 T 3 -112.9047103 0.685007E-03 0.155E-01 1.62 1.0 T 4 -112.9056037 -0.893349E-03 0.100E-01 1.56 1.0 T 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 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 gradient norm : 0.0421982 Eh/α predicted -0.7430495E-01 ( 1.04%) displ. norm : 0.4421138 α lambda -0.1101331E-01 maximum displ.: 0.1913878 α in ANC's #23, #59, #21, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -112.9125885 -0.112913E+03 0.258E-01 1.64 0.0 T 2 -112.9127236 -0.135103E-03 0.153E-01 1.62 1.0 T 3 -112.9121816 0.541985E-03 0.949E-02 1.65 1.0 T 4 -112.9128130 -0.631411E-03 0.411E-02 1.62 1.0 T 5 -112.9128571 -0.441207E-04 0.282E-02 1.63 1.0 T 6 -112.9128703 -0.132077E-04 0.202E-02 1.62 1.0 T 7 -112.9128758 -0.546778E-05 0.105E-02 1.63 1.1 T 8 -112.9128773 -0.151929E-05 0.612E-03 1.62 1.9 T 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 * total energy : -110.8251267 Eh change -0.4236815E-02 Eh gradient norm : 0.0538385 Eh/α predicted -0.6582999E-02 ( 55.38%) displ. norm : 0.2907379 α lambda -0.4294804E-02 maximum displ.: 0.1406438 α in ANC's #23, #25, #26, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -112.9238193 -0.112924E+03 0.139E-01 1.62 0.0 T 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 bias energy: 0.00000458 unbiased energy: -110.86590012 ... step 3 ... current energy: -110.86595028 bias energy: 0.00000463 unbiased energy: -110.86595491 ... step 4 ... current energy: -110.86598896 bias energy: 0.00000030 unbiased energy: -110.86598926 ... step 5 ... current energy: -110.86603091 bias energy: 0.00000269 unbiased energy: -110.86603360 ... step 6 ... current energy: -110.86605678 bias energy: 0.00000007 unbiased energy: -110.86605685 ... step 7 ... current energy: -110.86607805 bias energy: 0.00000017 unbiased energy: -110.86607823 ... step 8 ... current energy: -110.86608873 bias energy: 0.00000004 unbiased energy: -110.86608877 ... step 9 ... current energy: -110.86609041 bias energy: 0.00000010 unbiased energy: -110.86609051 ... step 10 ... current energy: -110.86611645 bias energy: 0.00000015 unbiased energy: -110.86611660 ... step 11 ... current energy: -110.86610317 bias energy: 0.00000063 unbiased energy: -110.86610379 ... step 12 ... current energy: -110.86607402 bias energy: 0.00000648 unbiased energy: -110.86608050 ... step 13 ... current energy: -110.86604062 bias energy: 0.00000452 unbiased energy: -110.86604514 ... step 14 ... current energy: -110.86648668 bias energy: 0.00000058 unbiased energy: -110.86648726 ... step 15 ... current energy: -110.86646184 bias energy: 0.00000540 unbiased energy: -110.86646724 ... step 16 ... current energy: -110.86641268 bias energy: 0.00000807 unbiased energy: -110.86642075 ... step 17 ... current energy: -110.86633805 bias energy: 0.00002113 unbiased energy: -110.86635918 ... step 18 ... current energy: -110.86624297 bias energy: 0.00002355 unbiased energy: -110.86626652 ... step 19 ... current energy: -110.86612561 bias energy: 0.00003676 unbiased energy: -110.86616237 ... step 20 ... current energy: -110.86597502 bias energy: 0.00004846 unbiased energy: -110.86602347 ... step 21 ... current energy: -110.86580463 bias energy: 0.00007760 unbiased energy: -110.86588223 ... step 22 ... current energy: -110.86560883 bias energy: 0.00009223 unbiased energy: -110.86570106 ... step 23 ... current energy: -110.86538807 bias energy: 0.00011493 unbiased energy: -110.86550300 ... step 24 ... current energy: -110.86514515 bias energy: 0.00013774 unbiased energy: -110.86528290 ... step 25 ... current energy: -110.86498377 bias energy: 0.00009571 unbiased energy: -110.86507948 ... step 26 ... current energy: -110.86476947 bias energy: 0.00010108 unbiased energy: -110.86487055 ... step 27 ... current energy: -110.87953492 bias energy: 0.00092248 unbiased energy: -110.88045739 ... step 28 ... current energy: -110.88021360 bias energy: 0.00091144 unbiased energy: -110.88112504 ... step 29 ... current energy: -110.88090646 bias energy: 0.00095741 unbiased energy: -110.88186387 ... step 30 ... current energy: -110.88160377 bias energy: 0.00100700 unbiased energy: -110.88261077 ... step 31 ... current energy: -110.88230953 bias energy: 0.00101667 unbiased energy: -110.88332619 ... step 32 ... current energy: -110.88302816 bias energy: 0.00101390 unbiased energy: -110.88404206 ... step 33 ... current energy: -110.88374650 bias energy: 0.00101747 unbiased energy: -110.88476397 ... step 34 ... current energy: -110.88447951 bias energy: 0.00103736 unbiased energy: -110.88551687 ... step 35 ... current energy: -110.88521482 bias energy: 0.00105967 unbiased energy: -110.88627449 ... step 36 ... current energy: -110.88595189 bias energy: 0.00106784 unbiased energy: -110.88701973 ... step 37 ... current energy: -110.88668738 bias energy: 0.00108376 unbiased energy: -110.88777113 ... step 38 ... current energy: -110.88742122 bias energy: 0.00104967 unbiased energy: -110.88847089 ... step 39 ... current energy: -110.88818236 bias energy: 0.00109340 unbiased energy: -110.88927576 ... step 40 ... current energy: -110.88891350 bias energy: 0.00106368 unbiased energy: -110.88997718 ... step 41 ... current energy: -110.88963368 bias energy: 0.00104592 unbiased energy: -110.89067960 ... step 42 ... current energy: -110.89034622 bias energy: 0.00101636 unbiased energy: -110.89136258 ... step 43 ... current energy: -110.89105655 bias energy: 0.00095499 unbiased energy: -110.89201154 ... step 44 ... current energy: -110.89175179 bias energy: 0.00094527 unbiased energy: -110.89269707 ... step 45 ... current energy: -110.89242761 bias energy: 0.00088858 unbiased energy: -110.89331619 ... step 46 ... current energy: -110.89309413 bias energy: 0.00085685 unbiased energy: -110.89395098 ... step 47 ... current energy: -110.89374003 bias energy: 0.00082938 unbiased energy: -110.89456941 ... step 48 ... current energy: -110.89436827 bias energy: 0.00076695 unbiased energy: -110.89513522 ... step 49 ... current energy: -110.89497349 bias energy: 0.00071889 unbiased energy: -110.89569238 ... step 50 ... current energy: -110.89555413 bias energy: 0.00062785 unbiased energy: -110.89618198 ... step 51 ... current energy: -110.89611842 bias energy: 0.00058800 unbiased energy: -110.89670642 ... step 52 ... current energy: -110.89665006 bias energy: 0.00054501 unbiased energy: -110.89719506 ... step 53 ... current energy: -110.89715502 bias energy: 0.00048490 unbiased energy: -110.89763992 ... step 54 ... current energy: -110.89762876 bias energy: 0.00042460 unbiased energy: -110.89805336 ... step 55 ... current energy: -110.89807406 bias energy: 0.00034141 unbiased energy: -110.89841547 ... step 56 ... current energy: -110.89848614 bias energy: 0.00029722 unbiased energy: -110.89878336 ... step 57 ... current energy: -110.89886349 bias energy: 0.00025052 unbiased energy: -110.89911401 ... step 58 ... current energy: -110.89920456 bias energy: 0.00019886 unbiased energy: -110.89940342 ... step 59 ... current energy: -110.89949776 bias energy: 0.00015430 unbiased energy: -110.89965206 ... step 60 ... current energy: -110.89974894 bias energy: 0.00010980 unbiased energy: -110.89985874 ... step 61 ... current energy: -110.89995653 bias energy: 0.00007186 unbiased energy: -110.90002838 ... step 62 ... current energy: -110.90011831 bias energy: 0.00003990 unbiased energy: -110.90015821 ... step 63 ... current energy: -110.90023161 bias energy: 0.00001581 unbiased energy: -110.90024741 ... step 64 ... current energy: -110.90033715 bias energy: 0.00000355 unbiased energy: -110.90034070 ... step 65 ... current energy: -110.90035082 bias energy: 0.00000079 unbiased energy: -110.90035161 ... step 66 ... current energy: -110.90029821 bias energy: 0.00001682 unbiased energy: -110.90031503 ... step 67 ... current energy: -110.90018053 bias energy: 0.00004048 unbiased energy: -110.90022101 ... step 68 ... current energy: -110.90000385 bias energy: 0.00010016 unbiased energy: -110.90010401 ... step 69 ... current energy: -110.89979518 bias energy: 0.00016115 unbiased energy: -110.89995634 ... step 70 ... current energy: -110.89947703 bias energy: 0.00027415 unbiased energy: -110.89975119 ... step 71 ... current energy: -110.89906931 bias energy: 0.00042438 unbiased energy: -110.89949369 ... step 72 ... current energy: -110.89857132 bias energy: 0.00061508 unbiased energy: -110.89918640 ... step 73 ... current energy: -110.89797953 bias energy: 0.00085353 unbiased energy: -110.89883306 ... step 74 ... current energy: -110.89728970 bias energy: 0.00114469 unbiased energy: -110.89843439 ... step 75 ... current energy: -110.89649629 bias energy: 0.00149596 unbiased energy: -110.89799225 ... step 76 ... current energy: -110.89559505 bias energy: 0.00191347 unbiased energy: -110.89750851 ... step 77 ... current energy: -110.89461062 bias energy: 0.00235075 unbiased energy: -110.89696137 ... step 78 ... current energy: -110.89347408 bias energy: 0.00287231 unbiased energy: -110.89634639 ... step 79 ... current energy: -110.89221670 bias energy: 0.00358964 unbiased energy: -110.89580634 ... step 80 ... current energy: -110.89082278 bias energy: 0.00437629 unbiased energy: -110.89519907 ... step 81 ... current energy: -110.88929585 bias energy: 0.00524257 unbiased energy: -110.89453842 ... step 82 ... current energy: -110.88762819 bias energy: 0.00620076 unbiased energy: -110.89382895 ... step 83 ... current energy: -110.88582047 bias energy: 0.00726381 unbiased energy: -110.89308428 ... step 84 ... current energy: -110.88386381 bias energy: 0.00843781 unbiased energy: -110.89230162 ... step 85 ... current energy: -110.88175265 bias energy: 0.00967128 unbiased energy: -110.89142393 ... step 86 ... current energy: -110.87949743 bias energy: 0.01117199 unbiased energy: -110.89066942 ... step 87 ... current energy: -110.87707971 bias energy: 0.01273431 unbiased energy: -110.88981402 ... step 88 ... current energy: -110.87450381 bias energy: 0.01441755 unbiased energy: -110.88892136 ... step 89 ... current energy: -110.87175965 bias energy: 0.01622771 unbiased energy: -110.88798736 ... step 90 ... current energy: -110.86885223 bias energy: 0.01826437 unbiased energy: -110.88711660 ... step 91 ... current energy: -110.86577864 bias energy: 0.02037846 unbiased energy: -110.88615710 ... step 92 ... current energy: -110.86253042 bias energy: 0.02263612 unbiased energy: -110.88516654 ... step 93 ... current energy: -110.85910845 bias energy: 0.02506421 unbiased energy: -110.88417266 ... step 94 ... current energy: -110.85550710 bias energy: 0.02775487 unbiased energy: -110.88326197 ... step 95 ... current energy: -110.85172930 bias energy: 0.03040747 unbiased energy: -110.88213677 ... step 96 ... current energy: -110.84777214 bias energy: 0.03334534 unbiased energy: -110.88111748 ... step 97 ... current energy: -110.84363053 bias energy: 0.03644518 unbiased energy: -110.88007571 ... step 98 ... current energy: -110.83930502 bias energy: 0.03966587 unbiased energy: -110.87897090 ... step 99 ... current energy: -110.83479247 bias energy: 0.04312010 unbiased energy: -110.87791257 ... step 100 ... current energy: -110.83009214 bias energy: 0.04668261 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