----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 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, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:34:04.478 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node314 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111211111111 11111111111111111111 # atoms in fragment 1/2: 91 1 fragment masses (1/2) : 771.77 1.01 CMA distance (Bohr) : 9.649 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | 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 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 254 : : # atomic orbitals 253 : : # shells 145 : : # electrons 261 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : 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 -141.5181953 -0.141518E+03 0.564E+00 0.86 0.0 T 2 -139.8554645 0.166273E+01 0.628E+00 0.13 1.0 T 3 -142.5180490 -0.266258E+01 0.305E+00 0.98 1.0 T 4 -142.7494522 -0.231403E+00 0.197E+00 0.61 1.0 T 5 -142.3100567 0.439396E+00 0.192E+00 0.07 1.0 T 6 -142.7601376 -0.450081E+00 0.101E+00 0.78 1.0 T 7 -142.7877203 -0.275827E-01 0.380E-01 0.75 1.0 T 8 -142.7956768 -0.795641E-02 0.263E-01 0.68 1.0 T 9 -142.7960689 -0.392142E-03 0.156E-01 0.63 1.0 T 10 -142.7963413 -0.272375E-03 0.144E-01 0.62 1.0 T 11 -142.7964247 -0.834234E-04 0.654E-02 0.61 1.0 T 12 -142.7964709 -0.461960E-04 0.231E-02 0.62 1.0 T 13 -142.7965007 -0.297746E-04 0.151E-02 0.61 1.0 T 14 -142.7965058 -0.513129E-05 0.444E-03 0.61 2.3 T 15 -142.7965059 -0.100810E-06 0.286E-03 0.61 3.6 T 16 -142.7965061 -0.181691E-06 0.116E-03 0.61 9.0 T 17 -142.7965061 -0.368995E-07 0.798E-04 0.61 13.1 T 18 -142.7965061 -0.151838E-07 0.494E-04 0.61 21.1 T *** convergence criteria satisfied after 18 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7377681 -20.0757 ... ... ... ... 125 2.0000 -0.4138631 -11.2618 126 2.0000 -0.4119027 -11.2084 127 2.0000 -0.3924661 -10.6795 128 2.0000 -0.3896677 -10.6034 129 2.0000 -0.3865685 -10.5191 130 1.9998 -0.3825602 -10.4100 131 1.0002 -0.3660447 -9.9606 (HOMO) 132 0.0000 -0.3435485 -9.3484 (LUMO) 133 -0.3264996 -8.8845 134 -0.3232532 -8.7962 135 -0.3189454 -8.6789 136 -0.3033651 -8.2550 ... ... ... 253 1.8557598 50.4978 ------------------------------------------------------------- HL-Gap 0.0224962 Eh 0.6122 eV Fermi-level -0.3645459 Eh -9.9198 eV SCC (total) 0 d, 0 h, 0 min, 0.274 sec SCC setup ... 0 min, 0.003 sec ( 1.179%) Dispersion ... 0 min, 0.003 sec ( 1.253%) classical contributions ... 0 min, 0.000 sec ( 0.086%) integral evaluation ... 0 min, 0.015 sec ( 5.410%) iterations ... 0 min, 0.209 sec ( 76.452%) molecular gradient ... 0 min, 0.041 sec ( 15.093%) printout ... 0 min, 0.001 sec ( 0.507%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -140.811518710856 Eh :: :: total w/o Gsasa/hb -140.770727865668 Eh :: :: gradient norm 0.093813358939 Eh/a0 :: :: HOMO-LUMO gap 0.612152311819 eV :: ::.................................................:: :: SCC energy -142.796506132600 Eh :: :: -> isotropic ES 0.166087586844 Eh :: :: -> anisotropic ES 0.006371951361 Eh :: :: -> anisotropic XC 0.116842905253 Eh :: :: -> dispersion -0.153904391087 Eh :: :: -> Gsolv -0.088791236185 Eh :: :: -> Gelec -0.048000390997 Eh :: :: -> Gsasa -0.045314725059 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.975741999980 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000051 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 276 : : ANC micro-cycles 20 : : degrees of freedom 270 : :.................................................: : 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 1.0064700162698928E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010161 0.010339 0.010408 0.010471 0.010707 0.010834 0.010884 0.010902 0.011020 0.011130 0.011305 Highest eigenvalues 2.070154 2.070168 2.134256 2.137359 2.144754 2.177730 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -142.7965061 -0.142797E+03 0.223E-04 0.61 0.0 T 2 -142.7965061 0.142174E-08 0.351E-04 0.61 29.7 T 3 -142.7965061 -0.336109E-08 0.118E-04 0.61 88.2 T SCC iter. ... 0 min, 0.036 sec gradient ... 0 min, 0.041 sec * total energy : -140.8115187 Eh change -0.9118082E-08 Eh gradient norm : 0.0938106 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4169378 α lambda -0.2568315E-01 maximum displ.: 0.1400751 α in ANC's #141, #68, #54, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -142.9102126 -0.142910E+03 0.279E-01 0.70 0.0 T 2 -142.9064540 0.375859E-02 0.411E-01 0.72 1.0 T 3 -142.9114980 -0.504396E-02 0.124E-01 0.69 1.0 T 4 -142.9116084 -0.110402E-03 0.124E-01 0.71 1.0 T 5 -142.9116828 -0.743803E-04 0.285E-02 0.71 1.0 T 6 -142.9117060 -0.232386E-04 0.985E-03 0.71 1.1 T 7 -142.9117080 -0.203917E-05 0.831E-03 0.71 1.3 T 8 -142.9117084 -0.358186E-06 0.409E-03 0.71 2.6 T 9 -142.9117086 -0.216244E-06 0.124E-03 0.71 8.4 T 10 -142.9117086 -0.238752E-07 0.107E-03 0.71 9.8 T 11 -142.9117087 -0.338363E-07 0.513E-04 0.71 20.3 T 12 -142.9117087 -0.424208E-08 0.307E-04 0.71 33.9 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.041 sec * total energy : -140.8296199 Eh change -0.1810119E-01 Eh gradient norm : 0.0411396 Eh/α predicted -0.1507626E-01 ( -16.71%) displ. norm : 0.4693862 α lambda -0.1213479E-01 maximum displ.: 0.1698510 α in ANC's #68, #65, #54, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -142.9910284 -0.142991E+03 0.363E-01 0.88 0.0 T 2 -142.9879979 0.303048E-02 0.569E-01 0.89 1.0 T 3 -142.9925333 -0.453540E-02 0.104E-01 0.87 1.0 T 4 -142.9925020 0.313602E-04 0.113E-01 0.88 1.0 T 5 -142.9925847 -0.827762E-04 0.282E-02 0.88 1.0 T 6 -142.9925951 -0.103483E-04 0.108E-02 0.88 1.0 T 7 -142.9925964 -0.126662E-05 0.728E-03 0.88 1.4 T 8 -142.9925968 -0.442427E-06 0.482E-03 0.88 2.2 T 9 -142.9925969 -0.805406E-07 0.139E-03 0.88 7.5 T 10 -142.9925969 -0.269484E-07 0.835E-04 0.88 12.5 T 11 -142.9925969 -0.228454E-07 0.555E-04 0.88 18.8 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.041 sec * total energy : -140.8356611 Eh change -0.6041175E-02 Eh gradient norm : 0.0253369 Eh/α predicted -0.7404186E-02 ( 22.56%) displ. norm : 0.3339012 α lambda -0.3248096E-02 maximum displ.: 0.1609446 α in ANC's #25, #11, #46, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -142.9903556 -0.142990E+03 0.144E-01 0.88 0.0 T 2 -142.9900220 0.333534E-03 0.165E-01 0.91 1.0 T 3 -142.9905762 -0.554137E-03 0.759E-02 0.89 1.0 T 4 -142.9906251 -0.489662E-04 0.643E-02 0.89 1.0 T 5 -142.9906459 -0.208055E-04 0.166E-02 0.90 1.0 T 6 -142.9906542 -0.827353E-05 0.604E-03 0.89 1.7 T 7 -142.9906546 -0.379932E-06 0.485E-03 0.89 2.1 T 8 -142.9906547 -0.575638E-07 0.196E-03 0.90 5.3 T 9 -142.9906547 -0.386867E-07 0.902E-04 0.89 11.6 T 10 -142.9906547 -0.244647E-07 0.433E-04 0.90 24.1 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.041 sec * total energy : -140.8368880 Eh change -0.1226895E-02 Eh gradient norm : 0.0250832 Eh/α predicted -0.1805118E-02 ( 47.13%) displ. norm : 0.3237732 α lambda -0.2940513E-02 maximum displ.: 0.1345140 α in ANC's #11, #18, #31, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -142.9803498 -0.142980E+03 0.142E-01 1.01 0.0 T 2 -142.9801137 0.236080E-03 0.204E-01 0.92 1.0 T 3 -142.9807644 -0.650742E-03 0.655E-02 0.96 1.0 T 4 -142.9807073 0.571164E-04 0.475E-02 0.99 1.0 T 5 -142.9807871 -0.797471E-04 0.217E-02 0.97 1.0 T 6 -142.9807917 -0.465518E-05 0.656E-03 0.97 1.6 T 7 -142.9807917 -0.274423E-07 0.494E-03 0.97 2.1 T 8 -142.9807925 -0.790944E-06 0.325E-03 0.97 3.2 T 9 -142.9807926 -0.340013E-07 0.151E-03 0.97 6.9 T 10 -142.9807926 -0.541421E-07 0.592E-04 0.97 17.6 T 11 -142.9807926 -0.406689E-08 0.388E-04 0.97 26.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.041 sec * total energy : -140.8381579 Eh change -0.1269892E-02 Eh gradient norm : 0.0170880 Eh/α predicted -0.1624395E-02 ( 27.92%) displ. norm : 0.2359990 α lambda -0.1168603E-02 maximum displ.: 0.1009353 α in ANC's #11, #25, #10, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -142.9833444 -0.142983E+03 0.965E-02 0.99 0.0 T 2 -142.9833111 0.333175E-04 0.970E-02 1.00 1.0 T 3 -142.9833797 -0.685818E-04 0.601E-02 0.99 1.0 T 4 -142.9833787 0.983024E-06 0.287E-02 0.99 1.0 T 5 -142.9833975 -0.187774E-04 0.800E-03 0.99 1.3 T 6 -142.9833983 -0.845769E-06 0.355E-03 0.99 2.9 T 7 -142.9833983 0.784894E-08 0.238E-03 0.99 4.4 T 8 -142.9833984 -0.466478E-07 0.106E-03 0.99 9.8 T 9 -142.9833984 -0.776015E-08 0.471E-04 0.99 22.1 T 10 -142.9833984 -0.351619E-08 0.223E-04 0.99 46.7 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.041 sec * total energy : -140.8389221 Eh change -0.7642455E-03 Eh gradient norm : 0.0091334 Eh/α predicted -0.6168476E-03 ( -19.29%) displ. norm : 0.3320852 α lambda -0.7418650E-03 maximum displ.: 0.1641668 α in ANC's #11, #25, #12, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -142.9867924 -0.142987E+03 0.898E-02 1.04 0.0 T 2 -142.9865191 0.273279E-03 0.123E-01 1.06 1.0 T 3 -142.9869618 -0.442716E-03 0.498E-02 1.05 1.0 T 4 -142.9869328 0.290116E-04 0.352E-02 1.05 1.0 T 5 -142.9869699 -0.371108E-04 0.144E-02 1.05 1.0 T 6 -142.9869733 -0.340411E-05 0.434E-03 1.05 2.4 T 7 -142.9869736 -0.310632E-06 0.238E-03 1.05 4.4 T 8 -142.9869736 -0.197464E-07 0.146E-03 1.05 7.1 T 9 -142.9869737 -0.321736E-07 0.669E-04 1.05 15.6 T 10 -142.9869737 -0.143517E-07 0.240E-04 1.05 43.5 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.041 sec * total energy : -140.8394223 Eh change -0.5001465E-03 Eh gradient norm : 0.0062411 Eh/α predicted -0.4118703E-03 ( -17.65%) displ. norm : 0.2967569 α lambda -0.3966554E-03 maximum displ.: 0.1510811 α in ANC's #11, #12, #4, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -142.9873208 -0.142987E+03 0.715E-02 1.10 0.0 T 2 -142.9873068 0.140426E-04 0.503E-02 1.08 1.0 T 3 -142.9873076 -0.834650E-06 0.509E-02 1.11 1.0 T 4 -142.9873537 -0.460657E-04 0.296E-02 1.10 1.0 T 5 -142.9873623 -0.866250E-05 0.684E-03 1.09 1.5 T 6 -142.9873630 -0.620242E-06 0.361E-03 1.10 2.9 T 7 -142.9873631 -0.108252E-06 0.168E-03 1.10 6.2 T 8 -142.9873632 -0.768203E-07 0.810E-04 1.10 12.9 T 9 -142.9873632 -0.265617E-07 0.373E-04 1.10 28.0 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.041 sec * total energy : -140.8396985 Eh change -0.2761964E-03 Eh gradient norm : 0.0050342 Eh/α predicted -0.2157936E-03 ( -21.87%) displ. norm : 0.2774727 α lambda -0.2822662E-03 maximum displ.: 0.1363652 α in ANC's #11, #12, #4, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -142.9876514 -0.142988E+03 0.563E-02 1.13 0.0 T 2 -142.9876105 0.409129E-04 0.511E-02 1.11 1.0 T 3 -142.9876642 -0.537066E-04 0.488E-02 1.13 1.0 T 4 -142.9876490 0.151954E-04 0.227E-02 1.13 1.0 T 5 -142.9876880 -0.389750E-04 0.652E-03 1.12 1.6 T 6 -142.9876899 -0.188152E-05 0.230E-03 1.12 4.5 T 7 -142.9876900 -0.822938E-07 0.117E-03 1.12 8.9 T 8 -142.9876900 -0.788242E-08 0.641E-04 1.12 16.3 T 9 -142.9876900 -0.864367E-08 0.261E-04 1.12 39.9 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.041 sec * total energy : -140.8398934 Eh change -0.1949549E-03 Eh gradient norm : 0.0036988 Eh/α predicted -0.1519994E-03 ( -22.03%) displ. norm : 0.2801989 α lambda -0.2248716E-03 maximum displ.: 0.1234225 α in ANC's #11, #4, #12, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -142.9875012 -0.142988E+03 0.579E-02 1.13 0.0 T 2 -142.9873909 0.110284E-03 0.525E-02 1.11 1.0 T 3 -142.9875006 -0.109744E-03 0.425E-02 1.13 1.0 T 4 -142.9875504 -0.497358E-04 0.271E-02 1.12 1.0 T 5 -142.9875605 -0.101616E-04 0.765E-03 1.12 1.4 T 6 -142.9875633 -0.274909E-05 0.273E-03 1.12 3.8 T 7 -142.9875633 -0.475493E-07 0.118E-03 1.12 8.9 T 8 -142.9875633 -0.226658E-07 0.528E-04 1.12 19.7 T 9 -142.9875634 -0.340196E-08 0.365E-04 1.12 28.5 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.041 sec * total energy : -140.8400493 Eh change -0.1559258E-03 Eh gradient norm : 0.0043080 Eh/α predicted -0.1212649E-03 ( -22.23%) displ. norm : 0.3119150 α lambda -0.2110474E-03 maximum displ.: 0.1286163 α in ANC's #4, #11, #9, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -142.9873841 -0.142987E+03 0.510E-02 1.12 0.0 T 2 -142.9873760 0.803815E-05 0.384E-02 1.12 1.0 T 3 -142.9873656 0.104224E-04 0.488E-02 1.12 1.0 T 4 -142.9873856 -0.199890E-04 0.180E-02 1.12 1.0 T 5 -142.9873958 -0.102192E-04 0.391E-03 1.12 2.7 T 6 -142.9873962 -0.332765E-06 0.123E-03 1.12 8.5 T 7 -142.9873961 0.995973E-08 0.977E-04 1.12 10.7 T 8 -142.9873962 -0.269458E-07 0.442E-04 1.12 23.6 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.041 sec * total energy : -140.8401921 Eh change -0.1427162E-03 Eh gradient norm : 0.0047262 Eh/α predicted -0.1157922E-03 ( -18.87%) displ. norm : 0.2958346 α lambda -0.1771914E-03 maximum displ.: 0.1290680 α in ANC's #4, #9, #7, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -142.9867001 -0.142987E+03 0.523E-02 1.10 0.0 T 2 -142.9866819 0.182177E-04 0.455E-02 1.10 1.0 T 3 -142.9866972 -0.152655E-04 0.416E-02 1.10 1.0 T 4 -142.9867011 -0.394902E-05 0.173E-02 1.10 1.0 T 5 -142.9867167 -0.155612E-04 0.442E-03 1.10 2.4 T 6 -142.9867175 -0.860306E-06 0.162E-03 1.10 6.4 T 7 -142.9867175 0.387419E-07 0.122E-03 1.10 8.6 T 8 -142.9867175 -0.633384E-07 0.502E-04 1.10 20.8 T 9 -142.9867176 -0.231523E-08 0.163E-04 1.10 64.1 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.041 sec * total energy : -140.8403099 Eh change -0.1178167E-03 Eh gradient norm : 0.0036579 Eh/α predicted -0.9635218E-04 ( -18.22%) displ. norm : 0.2350537 α lambda -0.1298920E-03 maximum displ.: 0.1090102 α in ANC's #4, #9, #7, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -142.9867996 -0.142987E+03 0.443E-02 1.09 0.0 T 2 -142.9867735 0.260648E-04 0.423E-02 1.10 1.0 T 3 -142.9868007 -0.271917E-04 0.325E-02 1.09 1.0 T 4 -142.9868009 -0.238282E-06 0.123E-02 1.08 1.0 T 5 -142.9868135 -0.125936E-04 0.500E-03 1.09 2.1 T 6 -142.9868143 -0.807313E-06 0.932E-04 1.09 11.2 T 7 -142.9868143 -0.278166E-08 0.824E-04 1.09 12.7 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.041 sec * total energy : -140.8403986 Eh change -0.8874670E-04 Eh gradient norm : 0.0029388 Eh/α predicted -0.6853998E-04 ( -22.77%) displ. norm : 0.1849021 α lambda -0.8953913E-04 maximum displ.: 0.0910183 α in ANC's #4, #9, #6, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -142.9869453 -0.142987E+03 0.360E-02 1.08 0.0 T 2 -142.9869393 0.596581E-05 0.280E-02 1.09 1.0 T 3 -142.9869403 -0.970533E-06 0.252E-02 1.08 1.0 T 4 -142.9869482 -0.794560E-05 0.181E-02 1.09 1.0 T 5 -142.9869502 -0.191271E-05 0.205E-03 1.09 5.1 T 6 -142.9869504 -0.261033E-06 0.817E-04 1.09 12.8 T 7 -142.9869504 -0.121369E-07 0.599E-04 1.09 17.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.041 sec * total energy : -140.8404614 Eh change -0.6280143E-04 Eh gradient norm : 0.0023779 Eh/α predicted -0.4630079E-04 ( -26.27%) displ. norm : 0.1526414 α lambda -0.6011211E-04 maximum displ.: 0.0785069 α in ANC's #4, #6, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -142.9871242 -0.142987E+03 0.287E-02 1.08 0.0 T 2 -142.9871171 0.705561E-05 0.268E-02 1.09 1.0 T 3 -142.9871246 -0.745999E-05 0.203E-02 1.08 1.0 T 4 -142.9871263 -0.171719E-05 0.124E-02 1.09 1.0 T 5 -142.9871282 -0.195557E-05 0.184E-03 1.09 5.7 T 6 -142.9871283 -0.907892E-07 0.761E-04 1.09 13.7 T 7 -142.9871283 -0.172912E-08 0.397E-04 1.09 26.2 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.041 sec * total energy : -140.8405052 Eh change -0.4378205E-04 Eh gradient norm : 0.0021312 Eh/α predicted -0.3076010E-04 ( -29.74%) displ. norm : 0.1441280 α lambda -0.4664159E-04 maximum displ.: 0.0768769 α in ANC's #4, #3, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -142.9874746 -0.142987E+03 0.243E-02 1.09 0.0 T 2 -142.9874724 0.219070E-05 0.193E-02 1.09 1.0 T 3 -142.9874728 -0.409912E-06 0.192E-02 1.09 1.0 T 4 -142.9874758 -0.302069E-05 0.105E-02 1.09 1.0 T 5 -142.9874769 -0.110440E-05 0.171E-03 1.09 6.1 T 6 -142.9874769 -0.416875E-07 0.760E-04 1.09 13.7 T 7 -142.9874770 -0.370758E-08 0.365E-04 1.09 28.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.041 sec * total energy : -140.8405397 Eh change -0.3449336E-04 Eh gradient norm : 0.0019413 Eh/α predicted -0.2380850E-04 ( -30.98%) displ. norm : 0.2035736 α lambda -0.3649966E-04 maximum displ.: 0.1136718 α in ANC's #4, #3, #6, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -142.9877411 -0.142988E+03 0.326E-02 1.09 0.0 T 2 -142.9877401 0.934835E-06 0.218E-02 1.09 1.0 T 3 -142.9877333 0.685368E-05 0.261E-02 1.09 1.0 T 4 -142.9877425 -0.925758E-05 0.115E-02 1.09 1.0 T 5 -142.9877434 -0.854417E-06 0.181E-03 1.09 5.8 T 6 -142.9877434 -0.305053E-07 0.995E-04 1.09 10.5 T 7 -142.9877434 -0.114024E-07 0.501E-04 1.09 20.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.042 sec * total energy : -140.8405746 Eh change -0.3490392E-04 Eh gradient norm : 0.0018916 Eh/α predicted -0.1858808E-04 ( -46.75%) displ. norm : 0.2013002 α lambda 0.1189785E-04 maximum displ.: 0.1123082 α in ANC's #4, #3, #6, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -142.9876774 -0.142988E+03 0.322E-02 1.09 0.0 T 2 -142.9876764 0.105014E-05 0.216E-02 1.09 1.0 T 3 -142.9876691 0.722260E-05 0.256E-02 1.09 1.0 T 4 -142.9876789 -0.975600E-05 0.117E-02 1.09 1.0 T 5 -142.9876797 -0.848531E-06 0.183E-03 1.09 5.7 T 6 -142.9876798 -0.321386E-07 0.985E-04 1.09 10.6 T 7 -142.9876798 -0.108988E-07 0.490E-04 1.09 21.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.041 sec * total energy : -140.8405694 Eh change 0.5212813E-05 Eh gradient norm : 0.0033296 Eh/α predicted 0.6054172E-05 ( 16.14%) displ. norm : 0.0428141 α lambda -0.2997317E-04 maximum displ.: 0.0155852 α in ANC's #24, #6, #7, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -142.9878077 -0.142988E+03 0.101E-02 1.09 0.0 T 2 -142.9878068 0.953766E-06 0.117E-02 1.09 1.0 T 3 -142.9878084 -0.159816E-05 0.579E-03 1.09 1.8 T 4 -142.9878084 0.382909E-07 0.418E-03 1.09 2.5 T 5 -142.9878085 -0.157206E-06 0.788E-04 1.09 13.2 T 6 -142.9878085 -0.105517E-07 0.391E-04 1.09 26.7 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.041 sec * total energy : -140.8405933 Eh change -0.2388560E-04 Eh gradient norm : 0.0020772 Eh/α predicted -0.1501658E-04 ( -37.13%) displ. norm : 0.0785161 α lambda -0.4656167E-04 maximum displ.: 0.0295749 α in ANC's #24, #7, #20, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -142.9878937 -0.142988E+03 0.172E-02 1.08 0.0 T 2 -142.9878904 0.322196E-05 0.196E-02 1.09 1.0 T 3 -142.9878962 -0.573459E-05 0.106E-02 1.09 1.0 T 4 -142.9878958 0.337683E-06 0.717E-03 1.09 1.5 T 5 -142.9878966 -0.728469E-06 0.180E-03 1.09 5.8 T 6 -142.9878966 -0.551473E-07 0.614E-04 1.09 17.0 T 7 -142.9878966 -0.193020E-08 0.303E-04 1.09 34.4 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.041 sec * total energy : -140.8406233 Eh change -0.3003370E-04 Eh gradient norm : 0.0008796 Eh/α predicted -0.2342735E-04 ( -22.00%) displ. norm : 0.1331693 α lambda -0.2128812E-04 maximum displ.: 0.0728715 α in ANC's #4, #3, #2, ... * RMSD in coord.: 0.3309809 α energy gain -0.2910460E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0086637232283126E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010197 0.010415 0.010522 0.010555 0.010867 0.011054 0.011145 0.011425 0.011583 0.011726 0.011872 Highest eigenvalues 2.166046 2.167527 2.250293 2.256598 2.261065 2.362932 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -142.9879853 -0.142988E+03 0.221E-02 1.09 0.0 T 2 -142.9879843 0.106166E-05 0.163E-02 1.09 1.0 T 3 -142.9879828 0.150369E-05 0.189E-02 1.09 1.0 T 4 -142.9879858 -0.308607E-05 0.830E-03 1.09 1.3 T 5 -142.9879869 -0.100584E-05 0.135E-03 1.09 7.7 T 6 -142.9879869 -0.328849E-07 0.528E-04 1.09 19.7 T 7 -142.9879869 -0.170112E-08 0.252E-04 1.09 41.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.041 sec * total energy : -140.8406475 Eh change -0.2415681E-04 Eh gradient norm : 0.0018011 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0352687 α lambda -0.1208772E-04 maximum displ.: 0.0213417 α in ANC's #4, #2, #12, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -142.9879077 -0.142988E+03 0.103E-02 1.09 0.0 T 2 -142.9879062 0.151260E-05 0.121E-02 1.09 1.0 T 3 -142.9879083 -0.214610E-05 0.584E-03 1.09 1.8 T 4 -142.9879081 0.220117E-06 0.422E-03 1.09 2.5 T 5 -142.9879085 -0.377175E-06 0.982E-04 1.09 10.6 T 6 -142.9879085 -0.198533E-07 0.340E-04 1.09 30.6 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.041 sec * total energy : -140.8406583 Eh change -0.1079964E-04 Eh gradient norm : 0.0008263 Eh/α predicted -0.6173337E-05 ( -42.84%) displ. norm : 0.0596538 α lambda -0.1108298E-04 maximum displ.: 0.0383250 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -142.9878300 -0.142988E+03 0.125E-02 1.09 0.0 T 2 -142.9878289 0.108560E-05 0.102E-02 1.09 1.0 T 3 -142.9878294 -0.543802E-06 0.874E-03 1.09 1.2 T 4 -142.9878306 -0.116087E-05 0.619E-03 1.09 1.7 T 5 -142.9878307 -0.166234E-06 0.745E-04 1.09 14.0 T 6 -142.9878308 -0.720476E-08 0.522E-04 1.09 20.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.041 sec * total energy : -140.8406685 Eh change -0.1024575E-04 Eh gradient norm : 0.0013834 Eh/α predicted -0.5552190E-05 ( -45.81%) displ. norm : 0.0802480 α lambda -0.1147509E-04 maximum displ.: 0.0504806 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -142.9878730 -0.142988E+03 0.143E-02 1.09 0.0 T 2 -142.9878728 0.204852E-06 0.130E-02 1.09 1.0 T 3 -142.9878733 -0.502619E-06 0.104E-02 1.09 1.0 T 4 -142.9878733 -0.208780E-07 0.279E-03 1.09 3.7 T 5 -142.9878737 -0.378791E-06 0.936E-04 1.09 11.1 T 6 -142.9878737 -0.926002E-08 0.465E-04 1.09 22.4 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.041 sec * total energy : -140.8406804 Eh change -0.1189508E-04 Eh gradient norm : 0.0015671 Eh/α predicted -0.5754652E-05 ( -51.62%) displ. norm : 0.1187900 α lambda -0.1565326E-04 maximum displ.: 0.0737009 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -142.9880423 -0.142988E+03 0.192E-02 1.09 0.0 T 2 -142.9880413 0.995361E-06 0.179E-02 1.09 1.0 T 3 -142.9880424 -0.105601E-05 0.136E-02 1.09 1.0 T 4 -142.9880428 -0.361207E-06 0.426E-03 1.09 2.4 T 5 -142.9880432 -0.461251E-06 0.125E-03 1.09 8.4 T 6 -142.9880432 -0.212111E-07 0.365E-04 1.09 28.6 T 7 -142.9880432 -0.162771E-09 0.286E-04 1.09 36.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.041 sec * total energy : -140.8406994 Eh change -0.1897383E-04 Eh gradient norm : 0.0012387 Eh/α predicted -0.7876603E-05 ( -58.49%) displ. norm : 0.1775601 α lambda -0.1995613E-04 maximum displ.: 0.1109443 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -142.9882428 -0.142988E+03 0.269E-02 1.09 0.0 T 2 -142.9882424 0.443522E-06 0.185E-02 1.09 1.0 T 3 -142.9882380 0.436066E-05 0.253E-02 1.09 1.0 T 4 -142.9882432 -0.518180E-05 0.473E-03 1.09 2.2 T 5 -142.9882440 -0.814429E-06 0.145E-03 1.09 7.2 T 6 -142.9882440 -0.342292E-07 0.440E-04 1.09 23.7 T 7 -142.9882440 -0.171809E-09 0.352E-04 1.09 29.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.041 sec * total energy : -140.8407241 Eh change -0.2469300E-04 Eh gradient norm : 0.0010234 Eh/α predicted -0.1011850E-04 ( -59.02%) displ. norm : 0.2103734 α lambda -0.1987106E-04 maximum displ.: 0.1330238 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -142.9882970 -0.142988E+03 0.309E-02 1.10 0.0 T 2 -142.9882945 0.256809E-05 0.195E-02 1.09 1.0 T 3 -142.9882578 0.367015E-04 0.269E-02 1.10 1.0 T 4 -142.9882983 -0.405177E-04 0.931E-03 1.09 1.1 T 5 -142.9882992 -0.963349E-06 0.152E-03 1.09 6.9 T 6 -142.9882993 -0.557061E-07 0.620E-04 1.09 16.8 T 7 -142.9882993 -0.359736E-08 0.434E-04 1.09 24.0 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.042 sec * total energy : -140.8407485 Eh change -0.2438064E-04 Eh gradient norm : 0.0009337 Eh/α predicted -0.1013323E-04 ( -58.44%) displ. norm : 0.2036583 α lambda -0.1697432E-04 maximum displ.: 0.1309900 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -142.9883088 -0.142988E+03 0.285E-02 1.10 0.0 T 2 -142.9883084 0.408910E-06 0.173E-02 1.10 1.0 T 3 -142.9882864 0.220478E-04 0.253E-02 1.10 1.0 T 4 -142.9883091 -0.226772E-04 0.576E-03 1.10 1.8 T 5 -142.9883102 -0.117374E-05 0.169E-03 1.10 6.2 T 6 -142.9883103 -0.646567E-07 0.504E-04 1.10 20.7 T 7 -142.9883103 -0.376389E-09 0.366E-04 1.10 28.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.041 sec * total energy : -140.8407692 Eh change -0.2072066E-04 Eh gradient norm : 0.0008553 Eh/α predicted -0.8644282E-05 ( -58.28%) displ. norm : 0.1797078 α lambda -0.1402071E-04 maximum displ.: 0.1168216 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -142.9883648 -0.142988E+03 0.246E-02 1.10 0.0 T 2 -142.9883627 0.210727E-05 0.158E-02 1.10 1.0 T 3 -142.9883404 0.223545E-04 0.225E-02 1.10 1.0 T 4 -142.9883656 -0.252488E-04 0.680E-03 1.10 1.5 T 5 -142.9883663 -0.665526E-06 0.120E-03 1.10 8.7 T 6 -142.9883663 -0.268087E-07 0.491E-04 1.10 21.2 T 7 -142.9883663 -0.235616E-08 0.371E-04 1.10 28.1 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.042 sec * total energy : -140.8407873 Eh change -0.1814174E-04 Eh gradient norm : 0.0006450 Eh/α predicted -0.7114898E-05 ( -60.78%) displ. norm : 0.1907150 α lambda -0.1499999E-04 maximum displ.: 0.1242594 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -142.9884815 -0.142988E+03 0.248E-02 1.10 0.0 T 2 -142.9884817 -0.151509E-06 0.153E-02 1.10 1.0 T 3 -142.9884793 0.232359E-05 0.201E-02 1.10 1.0 T 4 -142.9884819 -0.251946E-05 0.342E-03 1.10 3.0 T 5 -142.9884820 -0.122891E-06 0.847E-04 1.10 12.3 T 6 -142.9884820 -0.679390E-08 0.352E-04 1.10 29.6 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.041 sec * total energy : -140.8408073 Eh change -0.1995074E-04 Eh gradient norm : 0.0006747 Eh/α predicted -0.7623004E-05 ( -61.79%) displ. norm : 0.2528938 α lambda -0.1997773E-04 maximum displ.: 0.1633412 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -142.9884660 -0.142988E+03 0.321E-02 1.10 0.0 T 2 -142.9884660 -0.704455E-08 0.211E-02 1.10 1.0 T 3 -142.9884628 0.326461E-05 0.263E-02 1.10 1.0 T 4 -142.9884666 -0.382987E-05 0.653E-03 1.10 1.6 T 5 -142.9884669 -0.291419E-06 0.130E-03 1.10 8.0 T 6 -142.9884669 -0.224591E-07 0.552E-04 1.10 18.9 T 7 -142.9884669 -0.100363E-08 0.452E-04 1.10 23.1 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.041 sec * total energy : -140.8408332 Eh change -0.2595205E-04 Eh gradient norm : 0.0006712 Eh/α predicted -0.1027517E-04 ( -60.41%) displ. norm : 0.3613237 α lambda -0.2542007E-04 maximum displ.: 0.2311804 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -142.9883663 -0.142988E+03 0.455E-02 1.10 0.0 T 2 -142.9883642 0.216717E-05 0.294E-02 1.11 1.0 T 3 -142.9883393 0.249015E-04 0.377E-02 1.10 1.0 T 4 -142.9883678 -0.285561E-04 0.143E-02 1.10 1.0 T 5 -142.9883690 -0.114514E-05 0.152E-03 1.10 6.8 T 6 -142.9883690 -0.236290E-07 0.110E-03 1.10 9.5 T 7 -142.9883690 -0.104818E-07 0.555E-04 1.10 18.8 T 8 -142.9883690 -0.692899E-08 0.152E-04 1.10 68.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.041 sec * total energy : -140.8408636 Eh change -0.3042193E-04 Eh gradient norm : 0.0007846 Eh/α predicted -0.1345263E-04 ( -55.78%) displ. norm : 0.4141944 α lambda -0.2174933E-04 maximum displ.: 0.2634560 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -142.9882713 -0.142988E+03 0.513E-02 1.10 0.0 T 2 -142.9882714 -0.771658E-07 0.339E-02 1.10 1.0 T 3 -142.9882661 0.533904E-05 0.408E-02 1.10 1.0 T 4 -142.9882726 -0.655610E-05 0.992E-03 1.10 1.1 T 5 -142.9882732 -0.581708E-06 0.147E-03 1.10 7.1 T 6 -142.9882732 -0.241253E-07 0.985E-04 1.10 10.6 T 7 -142.9882733 -0.594724E-08 0.616E-04 1.10 16.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.041 sec * total energy : -140.8408853 Eh change -0.2162263E-04 Eh gradient norm : 0.0007687 Eh/α predicted -0.1170625E-04 ( -45.86%) displ. norm : 0.2446122 α lambda -0.9393708E-05 maximum displ.: 0.1530065 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -142.9887157 -0.142989E+03 0.300E-02 1.11 0.0 T 2 -142.9887149 0.761555E-06 0.203E-02 1.11 1.0 T 3 -142.9887094 0.551510E-05 0.240E-02 1.10 1.0 T 4 -142.9887163 -0.694638E-05 0.885E-03 1.11 1.2 T 5 -142.9887170 -0.619813E-06 0.145E-03 1.11 7.2 T 6 -142.9887170 -0.298792E-07 0.714E-04 1.11 14.6 T 7 -142.9887170 -0.101377E-08 0.447E-04 1.11 23.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.041 sec * total energy : -140.8408941 Eh change -0.8844194E-05 Eh gradient norm : 0.0005651 Eh/α predicted -0.4824319E-05 ( -45.45%) displ. norm : 0.1185867 α lambda -0.5294539E-05 maximum displ.: 0.0685970 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -142.9892338 -0.142989E+03 0.137E-02 1.11 0.0 T 2 -142.9892330 0.804712E-06 0.962E-03 1.10 1.1 T 3 -142.9892299 0.307481E-05 0.128E-02 1.11 1.0 T 4 -142.9892339 -0.397006E-05 0.382E-03 1.11 2.7 T 5 -142.9892342 -0.376529E-06 0.503E-04 1.10 20.7 T 6 -142.9892343 -0.104960E-07 0.273E-04 1.10 38.2 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.041 sec * total energy : -140.8409002 Eh change -0.6113754E-05 Eh gradient norm : 0.0003845 Eh/α predicted -0.2665247E-05 ( -56.41%) displ. norm : 0.1028705 α lambda -0.6421353E-05 maximum displ.: 0.0563565 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -142.9893609 -0.142989E+03 0.125E-02 1.10 0.0 T 2 -142.9893592 0.178150E-05 0.116E-02 1.10 1.0 T 3 -142.9893609 -0.172245E-05 0.103E-02 1.10 1.0 T 4 -142.9893597 0.120045E-05 0.491E-03 1.10 2.1 T 5 -142.9893619 -0.221696E-05 0.790E-04 1.10 13.2 T 6 -142.9893619 -0.133720E-07 0.325E-04 1.10 32.0 T 7 -142.9893619 -0.158107E-08 0.163E-04 1.10 63.8 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.041 sec * total energy : -140.8409073 Eh change -0.7036682E-05 Eh gradient norm : 0.0004462 Eh/α predicted -0.3227037E-05 ( -54.14%) displ. norm : 0.0784904 α lambda -0.4533511E-05 maximum displ.: 0.0370379 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -142.9890956 -0.142989E+03 0.106E-02 1.10 0.0 T 2 -142.9890940 0.164778E-05 0.985E-03 1.10 1.1 T 3 -142.9890957 -0.168919E-05 0.851E-03 1.10 1.2 T 4 -142.9890952 0.452096E-06 0.459E-03 1.10 2.3 T 5 -142.9890966 -0.134999E-05 0.965E-04 1.10 10.8 T 6 -142.9890966 -0.102178E-07 0.360E-04 1.10 29.0 T 7 -142.9890966 -0.280394E-08 0.152E-04 1.10 68.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.041 sec * total energy : -140.8409119 Eh change -0.4593511E-05 Eh gradient norm : 0.0004924 Eh/α predicted -0.2273638E-05 ( -50.50%) displ. norm : 0.0575676 α lambda -0.2870562E-05 maximum displ.: 0.0289776 α in ANC's #1, #5, #2, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 37 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0293931 Eh -18.4445 kcal/mol total RMSD : 0.5119436 a0 0.2709 Å total power (kW/mol): -2.0857211 (step) -13.5743 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 5.685 sec optimizer setup ... 0 min, 0.001 sec ( 0.022%) model hessian ... 0 min, 0.329 sec ( 5.782%) ANC generation ... 0 min, 0.017 sec ( 0.297%) coordinate transformation ... 0 min, 0.003 sec ( 0.044%) single point calculation ... 0 min, 5.291 sec ( 93.066%) optimization log ... 0 min, 0.017 sec ( 0.303%) hessian update ... 0 min, 0.003 sec ( 0.047%) rational function ... 0 min, 0.014 sec ( 0.245%) ================ final structure: ================ 92 xtb: 6.5.1 (b24c23e) N -3.00204183665272 4.51880427234135 7.83297223563018 Mo -2.90078427884990 2.83286363331379 6.81102781676965 N -2.82258458506790 1.58197040972040 8.24449781561600 C -1.71177765890976 1.56009406973832 9.17863028534845 C -0.93595708493522 2.86545487150079 9.05927313858431 N -0.91795539989274 3.27423510862844 7.64208716488284 C -0.63938826468535 4.72028825573341 7.56642200101590 C -1.92363633798001 5.46046592400436 7.96755948058962 C 0.10170619764862 2.49448952210392 6.91926600884755 C -0.28187697409558 2.40140763903236 5.45161503830513 N -1.68005916538428 2.04023301462066 5.34352873641098 H -2.08610725070472 6.33560120705639 7.31896057340796 H -1.86888429341912 5.83253787071890 9.00166028239881 H -0.36107922454998 4.97004014303595 6.54015056618847 H 0.19897166923326 4.97894812965011 8.22260934593930 H 0.34058350818786 1.64231643237222 4.96263518317707 H -0.08621197776845 3.35425340930101 4.92313061550633 H 0.11833942825155 1.48165570117560 7.33123628190213 H 1.09397489925268 2.94364253039842 7.04078276775245 H -2.06583692402747 1.45189985376991 10.21175299571013 H -1.07297478751753 0.68632243910620 8.96557845790025 H -1.45232267752257 3.63694949110512 9.63519681549958 H 0.08584373739052 2.76221229950320 9.44120641580940 C -4.35342202865355 4.99813622616963 7.80516872978192 C -4.89461288703549 3.70620460675620 7.25751919636786 C -5.69859456295841 3.60022638091653 6.07155199677775 C -5.53917029447768 2.38824836954451 5.42341136368532 N -4.40118357713281 1.70743029583641 5.81443251168355 C -4.26423952406526 0.44803173735297 5.37034723442440 N -5.06043237492605 -0.20592577508461 4.58580562577925 C -6.15289791627004 0.44708234137367 4.09429944527200 C -7.01789352619820 -0.22484369297240 3.22293351370077 C -8.11416207925272 0.42529695693610 2.71016057496993 C -8.37655280917078 1.75136687157594 3.05811686376850 C -7.55381217274377 2.42222064669654 3.93337281660913 C -6.42867639231030 1.78585429499122 4.46694325003030 C -1.99536526032822 1.70954217220371 3.96936237016299 C -1.70717323290425 0.27836464818154 3.63774149235788 C -2.35985604475035 -0.46808964945096 2.74235838855969 C -3.49071252210791 -0.04699844470574 1.93329424885251 N -3.72218219081945 1.25037540262044 1.80830555831458 C -4.74954650519331 1.64252559120451 1.05471876691858 N -5.55493645132454 0.88991311457288 0.36593565637445 C -5.36343398423125 -0.44619511166715 0.45825348890823 C -6.21809431655298 -1.30183907193768 -0.26469406772625 C -6.07236960044514 -2.65758146999954 -0.16460441004612 C -5.07766447806828 -3.20487443751437 0.66094319453657 C -4.22625216126843 -2.39661758099214 1.36531959382927 C -4.33227346528212 -0.99517217790226 1.27276519712389 C -3.78020932820163 0.54617308671603 8.62010080184389 C -4.84282354919252 1.13953222312405 9.49306291104322 C -6.15452937610458 1.13652796742323 9.24037503871058 C -6.81244952231544 0.47023732246950 8.11907329579863 N -6.31214515416445 -0.67669978342416 7.69554361817097 C -6.96538912901218 -1.33072148263561 6.73200181025756 N -8.08486437790633 -0.98526599616696 6.16750915151779 C -8.61127262196719 0.20527283044526 6.53404703644136 C -9.80008369042107 0.64693892325263 5.92051976355983 C -10.32234661555008 1.86778259894633 6.24629353454784 C -9.68157726160877 2.69160259778479 7.18558603300164 C -8.53587520374495 2.28109079503957 7.81108641304770 C -7.98231046786073 1.02009225290846 7.51613582196659 H -4.48017968836624 5.84523499330921 7.11127497778265 H -4.73238671386833 5.28248702595421 8.79818881542901 H -5.24843648998017 3.03166037780242 8.04685806358803 H -6.34543405505737 4.38803197947057 5.71823004198057 H -3.37894882778214 -0.08859386025311 5.69929991394546 H -6.79922617003577 -1.25095530518780 2.97338614895894 H -8.77798935840942 -0.09131763339058 2.03428465195551 H -9.23751236447731 2.25033215196694 2.64078509084973 H -7.77139004792548 3.44282980515155 4.20454746444270 H -1.40693941042434 2.34260052731338 3.28156078744281 H -3.04270302618535 1.92209460878116 3.72572698160816 H -0.90120074246003 -0.17454284184068 4.20010467084958 H -2.04588931112395 -1.49192350139774 2.60808049528342 H -4.90981817949104 2.71355266504567 1.00254312863267 H -6.98051492060385 -0.85081160892665 -0.88007644207993 H -6.72638263498247 -3.31722126219768 -0.71501170585792 H -4.98733783712283 -4.27816412231305 0.73701829849069 H -3.47812013790112 -2.84108601785842 2.00213593213310 H -3.28004081249539 -0.26308090961475 9.17059837253519 H -4.24789641265386 0.09229823925642 7.74468514288608 H -4.48167339214482 1.68540610031917 10.35652896061754 H -6.82266994772223 1.66189057982391 9.90972835493069 H -6.51562552060529 -2.26147098978228 6.40924222418747 H -10.26235196581392 -0.00019519044707 5.19243338851817 H -11.23190641938744 2.20968632194417 5.77602608304953 H -10.10542597870817 3.65748127749347 7.41501890788200 H -8.05044874212561 2.92490470032757 8.52770114353465 N -2.71305051371867 3.93623546907725 5.38608654878330 N -2.66465354946759 4.53111961822954 4.35990347705036 H -1.84882897044463 5.09673900341993 4.09094928646990 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9741 N1-C8=1.4380 N1-C24=1.4341 Mo2-N1=1.9741 Mo2-N3=1.9041 Mo2-N6=2.1948 Mo2-N11=2.0669 Mo2-C24=2.7905 Mo2-C25=2.2220 Mo2-N28=2.1239 Mo2-N90=1.8119 N3-Mo2=1.9041 N3-C4=1.4515 N3-C50=1.4598 C4-N3=1.4515 C4-C5=1.5232 C4-H20=1.0975 C4-H21=1.1031 C5-C4=1.5232 C5-N6=1.4751 C5-H22=1.0925 C5-H23=1.0957 N6-Mo2=2.1948 N6-C5=1.4751 N6-C7=1.4746 N6-C9=1.4732 C7-N6=1.4746 C7-C8=1.5356 C7-H14=1.0923 C7-H15=1.0956 C8-N1=1.4380 C8-C7=1.5356 C8-H12=1.1013 C8-H13=1.1004 C9-N6=1.4732 C9-C10=1.5198 C9-H18=1.0935 C9-H19=1.0959 C10-C9=1.5198 C10-N11=1.4481 C10-H16=1.0967 C10-H17=1.1070 N11-Mo2=2.0669 N11-C10=1.4481 N11-C37=1.4481 H12-C8=1.1013 H13-C8=1.1004 H14-C7=1.0923 H15-C7=1.0956 H16-C10=1.0967 H17-C10=1.1070 H18-C9=1.0935 H19-C9=1.0959 H20-C4=1.0975 H21-C4=1.1031 H22-C5=1.0925 H23-C5=1.0957 C24-N1=1.4341 C24-Mo2=2.7905 C24-C25=1.5040 C24-H63=1.1023 C24-H64=1.1003 C25-Mo2=2.2220 C25-C24=1.5040 C25-C26=1.4367 C25-H65=1.0969 C26-C25=1.4367 C26-C27=1.3836 C26-H66=1.0788 C27-C26=1.3836 C27-N28=1.3825 C27-C36=1.4384 N28-Mo2=2.1239 N28-C27=1.3825 N28-C29=1.3424 C29-N28=1.3424 C29-N30=1.2950 C29-H67=1.0862 N30-C29=1.2950 N30-C31=1.3644 C31-N30=1.3644 C31-C32=1.3996 C31-C36=1.4168 C32-C31=1.3996 C32-C33=1.3738 C32-H68=1.0784 C33-C32=1.3738 C33-C34=1.3958 C33-H69=1.0791 C34-C33=1.3958 C34-C35=1.3759 C34-H70=1.0791 C35-C34=1.3759 C35-C36=1.3984 C35-H71=1.0782 C36-C27=1.4384 C36-C31=1.4168 C36-C35=1.3984 C37-N11=1.4481 C37-C38=1.4971 C37-H72=1.1046 C37-H73=1.0961 C38-C37=1.4971 C38-C39=1.3360 C38-H74=1.0821 C39-C38=1.3360 C39-C40=1.4528 C39-H75=1.0793 C40-C39=1.4528 C40-N41=1.3238 C40-C49=1.4295 N41-C40=1.3238 N41-C42=1.3331 C42-N41=1.3331 C42-N43=1.2998 C42-H76=1.0842 N43-C42=1.2998 N43-C44=1.3529 C44-N43=1.3529 C44-C45=1.4090 C44-C49=1.4241 C45-C44=1.4090 C45-C46=1.3672 C45-H77=1.0786 C46-C45=1.3672 C46-C47=1.4037 C46-H78=1.0797 C47-C46=1.4037 C47-C48=1.3691 C47-H79=1.0798 C48-C47=1.3691 C48-C49=1.4085 C48-H80=1.0783 C49-C40=1.4295 C49-C44=1.4241 C49-C48=1.4085 C50-N3=1.4598 C50-C51=1.4978 C50-H81=1.0991 C50-H82=1.0914 C51-C50=1.4978 C51-C52=1.3358 C51-H83=1.0835 C52-C51=1.3358 C52-C53=1.4609 C52-H84=1.0819 C53-C52=1.4609 C53-N54=1.3210 C53-C62=1.4263 N54-C53=1.3210 N54-C55=1.3352 C55-N54=1.3352 C55-N56=1.3005 C55-H85=1.0829 N56-C55=1.3005 N56-C57=1.3523 C57-N56=1.3523 C57-C58=1.4088 C57-C62=1.4227 C58-C57=1.4088 C58-C59=1.3672 C58-H86=1.0782 C59-C58=1.3672 C59-C60=1.4041 C59-H87=1.0795 C60-C59=1.4041 C60-C61=1.3684 C60-H88=1.0794 C61-C60=1.3684 C61-C62=1.4084 C61-H89=1.0787 C62-C53=1.4263 C62-C57=1.4227 C62-C61=1.4084 H63-C24=1.1023 H64-C24=1.1003 H65-C25=1.0969 H66-C26=1.0788 H67-C29=1.0862 H68-C32=1.0784 H69-C33=1.0791 H70-C34=1.0791 H71-C35=1.0782 H72-C37=1.1046 H73-C37=1.0961 H74-C38=1.0821 H75-C39=1.0793 H76-C42=1.0842 H77-C45=1.0786 H78-C46=1.0797 H79-C47=1.0798 H80-C48=1.0783 H81-C50=1.0991 H82-C50=1.0914 H83-C51=1.0835 H84-C52=1.0819 H85-C55=1.0829 H86-C58=1.0782 H87-C59=1.0795 H88-C60=1.0794 H89-C61=1.0787 N90-Mo2=1.8119 N90-N91=1.1871 N91-N90=1.1871 N91-H92=1.0285 H92-N91=1.0285 C H Rav=1.0889 sigma=0.0095 Rmin=1.0782 Rmax=1.1070 39 C C Rav=1.4212 sigma=0.0520 Rmin=1.3358 Rmax=1.5356 33 N H Rav=1.0285 sigma=0.0000 Rmin=1.0285 Rmax=1.0285 1 N C Rav=1.3860 sigma=0.0643 Rmin=1.2950 Rmax=1.4751 21 N N Rav=1.1871 sigma=0.0000 Rmin=1.1871 Rmax=1.1871 1 Mo C Rav=2.5063 sigma=0.2842 Rmin=2.2220 Rmax=2.7905 2 Mo N Rav=2.0126 sigma=0.1304 Rmin=1.8119 Rmax=2.1948 6 selected bond angles (degree) -------------------- C8-N1-Mo2=124.70 C24-N1-Mo2=108.89 C24-N1-C8=119.31 N3-Mo2-N1= 99.99 N6-Mo2-N1= 71.25 N6-Mo2-N3= 79.04 N11-Mo2-N1=136.50 N11-Mo2-N3=104.97 N11-Mo2-N6= 79.19 C24-Mo2-N1= 29.10 C24-Mo2-N3=105.24 C24-Mo2-N6=100.33 C24-Mo2-N11=149.09 C25-Mo2-N1= 60.94 C25-Mo2-N3= 98.27 C25-Mo2-N6=130.96 C25-Mo2-N11=145.42 C25-Mo2-C24= 32.47 N28-Mo2-N1=131.24 N28-Mo2-N3= 91.96 N28-Mo2-N6=157.29 N28-Mo2-N11= 83.16 N28-Mo2-C24=102.16 N28-Mo2-C25= 70.65 N90-Mo2-N1= 83.82 N90-Mo2-N3=171.05 N90-Mo2-N6= 94.69 N90-Mo2-N11= 67.29 N90-Mo2-C24= 82.04 N90-Mo2-C25= 90.67 N90-Mo2-N28= 91.54 C4-N3-Mo2=121.72 C50-N3-Mo2=129.26 C50-N3-C4=109.01 C5-C4-N3=109.05 H20-C4-N3=111.13 H20-C4-C5=108.82 H21-C4-N3=109.32 H21-C4-C5=111.64 H21-C4-H20=106.89 N6-C5-C4=108.60 H22-C5-C4=108.85 H22-C5-N6=108.45 H23-C5-C4=111.53 H23-C5-N6=110.46 H23-C5-H22=108.88 C5-N6-Mo2=107.28 C7-N6-Mo2=110.39 C7-N6-C5=108.87 C9-N6-Mo2=109.46 C9-N6-C5=109.46 C9-N6-C7=111.29 C8-C7-N6=107.54 H14-C7-N6=108.70 H14-C7-C8=110.38 H15-C7-N6=110.20 H15-C7-C8=111.70 H15-C7-H14=108.29 C7-C8-N1=106.68 H12-C8-N1=110.77 H12-C8-C7=110.64 H13-C8-N1=110.29 H13-C8-C7=111.52 H13-C8-H12=106.98 C10-C9-N6=109.36 H18-C9-N6=108.42 H18-C9-C10=108.11 H19-C9-N6=110.82 H19-C9-C10=111.14 H19-C9-H18=108.91 N11-C10-C9=109.33 H16-C10-C9=109.25 H16-C10-N11=110.00 H17-C10-C9=111.33 H17-C10-N11=110.47 H17-C10-H16=106.41 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=106.52 N3-Mo2-N1-C24=256.55 N6-Mo2-N1-C8= 31.80 N6-Mo2-N1-C24=181.83 N11-Mo2-N1-C8=342.00 N11-Mo2-N1-C24=132.04 C24-Mo2-N1-C8=209.97 C25-Mo2-N1-C8=200.48 C25-Mo2-N1-C24=350.52 N28-Mo2-N1-C8=208.08 N28-Mo2-N1-C24=358.12 N90-Mo2-N1-C8=294.70 N90-Mo2-N1-C24= 84.74 C4-N3-Mo2-N1=296.38 C4-N3-Mo2-N6= 4.88 C4-N3-Mo2-N11= 80.43 C4-N3-Mo2-C24=267.03 C4-N3-Mo2-C25=234.60 C4-N3-Mo2-N28=163.87 C4-N3-Mo2-N90= 50.94 C50-N3-Mo2-N1=115.59 C50-N3-Mo2-N6=184.09 C50-N3-Mo2-N11=259.64 C50-N3-Mo2-C24= 86.24 C50-N3-Mo2-C25= 53.81 C50-N3-Mo2-N28=343.08 C50-N3-Mo2-N90=230.15 C5-C4-N3-Mo2= 16.04 C5-C4-N3-C50=196.69 H20-C4-N3-Mo2=135.99 H20-C4-N3-C50=316.64 H21-C4-N3-Mo2=253.74 H21-C4-N3-C50= 74.38 N6-C5-C4-N3=323.19 N6-C5-C4-H20=201.82 N6-C5-C4-H21= 84.09 H22-C5-C4-N3= 81.09 H22-C5-C4-H20=319.72 H22-C5-C4-H21=201.98 H23-C5-C4-N3=201.23 H23-C5-C4-H20= 79.87 H23-C5-C4-H21=322.13 C5-N6-Mo2-N1= 79.43 C5-N6-Mo2-N3=334.82 C5-N6-Mo2-N11=227.07 C5-N6-Mo2-C24= 78.53 C5-N6-Mo2-C25= 66.30 C5-N6-Mo2-N28=266.68 C5-N6-Mo2-N90=161.27 C7-N6-Mo2-N1=320.95 C7-N6-Mo2-N3=216.33 C7-N6-Mo2-N11=108.59 C7-N6-Mo2-C24=320.04 C7-N6-Mo2-C25=307.82 C7-N6-Mo2-N28=148.20 C7-N6-Mo2-N90= 42.79 C9-N6-Mo2-N1=198.11 C9-N6-Mo2-N3= 93.50 C9-N6-Mo2-N11=345.75 C9-N6-Mo2-C24=197.21 C9-N6-Mo2-C25=184.99 C9-N6-Mo2-N28= 25.36 C9-N6-Mo2-N90=279.96 Mo2-N6-C5-C4= 39.57 Mo2-N6-C5-H22=281.42 Mo2-N6-C5-H23=162.18 C7-N6-C5-C4=159.04 C7-N6-C5-H22= 40.89 C7-N6-C5-H23=281.64 C9-N6-C5-C4=280.89 C9-N6-C5-H22=162.75 C9-N6-C5-H23= 43.50 C8-C7-N6-Mo2= 41.95 C8-C7-N6-C5=284.44 C8-C7-N6-C9=163.71 H14-C7-N6-Mo2=282.44 H14-C7-N6-C5=164.93 H14-C7-N6-C9= 44.20 H15-C7-N6-Mo2=163.92 H15-C7-N6-C5= 46.41 H15-C7-N6-C9=285.67 C7-C8-N1-Mo2=343.02 C7-C8-N1-C24=195.84 H12-C8-N1-Mo2=103.50 H12-C8-N1-C24=316.32 H13-C8-N1-Mo2=221.75 H13-C8-N1-C24= 74.57 N1-C8-C7-N6=341.37 N1-C8-C7-H14= 99.80 N1-C8-C7-H15=220.34 H12-C8-C7-N6=220.81 H12-C8-C7-H14=339.24 H12-C8-C7-H15= 99.78 H13-C8-C7-N6=101.86 H13-C8-C7-H14=220.28 H13-C8-C7-H15=340.82 C10-C9-N6-Mo2= 36.35 C10-C9-N6-C5=153.67 C10-C9-N6-C7=274.06 H18-C9-N6-Mo2=278.69 H18-C9-N6-C5= 36.00 H18-C9-N6-C7=156.39 H19-C9-N6-Mo2=159.22 H19-C9-N6-C5=276.53 H19-C9-N6-C7= 36.92 N11-C10-C9-N6=313.20 N11-C10-C9-H18= 71.06 N11-C10-C9-H19=190.53 H16-C10-C9-N6=192.77 H16-C10-C9-H18=310.63 H16-C10-C9-H19= 70.10 H17-C10-C9-N6= 75.53 H17-C10-C9-H18=193.39 H17-C10-C9-H19=312.86 CMA Distance (Angstroems) --------------------------- R(CMA): 5.0523 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 254 : : # atomic orbitals 253 : : # shells 145 : : # electrons 261 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : 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 -142.9890966 -0.142989E+03 0.110E-04 1.10 0.0 T 2 -142.9890966 0.113795E-08 0.234E-04 1.10 44.6 T 3 -142.9890966 -0.172440E-08 0.372E-05 1.10 280.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7388866 -20.1061 ... ... ... ... 125 2.0000 -0.4088546 -11.1255 126 2.0000 -0.4058591 -11.0440 127 2.0000 -0.3914555 -10.6520 128 2.0000 -0.3867851 -10.5250 129 2.0000 -0.3825458 -10.4096 130 1.9989 -0.3769615 -10.2576 131 1.0011 -0.3639855 -9.9045 (HOMO) 132 -0.3235297 -8.8037 (LUMO) 133 -0.3187695 -8.6742 134 -0.3155515 -8.5866 135 -0.3033845 -8.2555 136 -0.2887894 -7.8584 ... ... ... 253 2.0051425 54.5627 ------------------------------------------------------------- HL-Gap 0.0404558 Eh 1.1009 eV Fermi-level -0.3571165 Eh -9.7176 eV SCC (total) 0 d, 0 h, 0 min, 0.094 sec SCC setup ... 0 min, 0.002 sec ( 2.369%) Dispersion ... 0 min, 0.002 sec ( 2.034%) classical contributions ... 0 min, 0.000 sec ( 0.198%) integral evaluation ... 0 min, 0.010 sec ( 10.950%) iterations ... 0 min, 0.037 sec ( 39.032%) molecular gradient ... 0 min, 0.041 sec ( 43.956%) printout ... 0 min, 0.001 sec ( 1.403%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -140.840911852143 Eh :: :: total w/o Gsasa/hb -140.802128311517 Eh :: :: gradient norm 0.000492302831 Eh/a0 :: :: HOMO-LUMO gap 1.100858835002 eV :: ::.................................................:: :: SCC energy -142.989096572412 Eh :: :: -> isotropic ES 0.168877814776 Eh :: :: -> anisotropic ES 0.003936843494 Eh :: :: -> anisotropic XC 0.109672295735 Eh :: :: -> dispersion -0.161850929808 Eh :: :: -> Gsolv -0.092702543013 Eh :: :: -> Gelec -0.053919002388 Eh :: :: -> Gsasa -0.043307420497 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.138534317515 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999998 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00049 estimated CPU time 50.36 min estimated wall time 4.20 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 7.04 14.94 20.72 24.62 26.65 40.98 eigval : 46.65 51.49 56.57 60.03 72.71 73.65 eigval : 75.99 95.42 99.86 103.56 114.66 125.74 eigval : 132.85 142.78 144.78 152.59 160.48 164.04 eigval : 165.48 171.28 177.37 192.77 196.93 205.81 eigval : 217.88 228.63 243.18 245.70 253.00 259.77 eigval : 266.92 277.63 287.77 297.10 300.81 329.65 eigval : 347.39 351.55 365.44 378.56 380.32 381.90 eigval : 388.47 397.85 404.10 406.82 416.70 420.76 eigval : 424.16 428.34 432.49 444.52 449.60 450.95 eigval : 462.67 469.37 479.39 489.95 496.68 499.51 eigval : 499.94 504.13 507.57 513.07 528.44 531.27 eigval : 539.25 542.52 554.55 560.96 564.08 580.82 eigval : 594.05 603.84 604.30 619.58 626.72 632.81 eigval : 644.31 647.01 656.05 667.30 732.33 736.05 eigval : 743.98 763.66 764.88 766.04 771.07 774.12 eigval : 776.83 790.12 796.88 802.43 804.92 805.53 eigval : 808.78 813.58 856.73 867.71 872.86 873.99 eigval : 874.39 886.98 889.15 895.42 896.68 904.00 eigval : 906.24 910.15 911.28 914.03 915.83 916.91 eigval : 918.38 929.52 933.71 934.34 935.68 940.53 eigval : 960.88 980.48 991.32 1012.73 1017.00 1031.33 eigval : 1032.64 1035.11 1038.66 1043.19 1054.54 1057.36 eigval : 1069.70 1071.97 1072.80 1074.24 1082.52 1093.03 eigval : 1094.13 1104.30 1111.64 1115.58 1119.10 1131.30 eigval : 1136.82 1138.57 1143.05 1145.46 1145.64 1172.23 eigval : 1176.13 1177.43 1181.48 1185.18 1190.70 1192.62 eigval : 1195.51 1199.17 1205.47 1206.18 1208.85 1209.67 eigval : 1216.58 1222.18 1224.07 1228.25 1235.04 1236.02 eigval : 1240.69 1242.05 1249.26 1256.05 1259.08 1266.32 eigval : 1280.67 1283.75 1287.72 1294.33 1299.92 1307.81 eigval : 1320.55 1323.00 1325.83 1328.36 1329.78 1330.34 eigval : 1344.47 1345.50 1346.72 1349.89 1356.87 1364.76 eigval : 1372.51 1378.30 1390.63 1391.02 1421.63 1436.19 eigval : 1436.93 1438.23 1441.58 1457.21 1457.76 1458.44 eigval : 1464.74 1466.71 1468.94 1479.66 1480.62 1481.55 eigval : 1483.75 1489.32 1504.55 1529.53 1531.21 1546.33 eigval : 1550.74 1553.35 1590.26 1601.69 1602.16 1649.82 eigval : 1650.42 1841.28 2782.08 2814.66 2826.49 2830.63 eigval : 2837.63 2855.37 2860.69 2874.91 2882.33 2908.54 eigval : 2918.36 2926.30 2933.40 2934.64 2936.81 2968.01 eigval : 2973.94 2984.45 2986.37 3007.64 3034.14 3043.32 eigval : 3046.42 3057.46 3064.07 3080.80 3084.35 3086.69 eigval : 3090.63 3091.54 3092.68 3093.66 3095.13 3098.06 eigval : 3101.43 3103.51 3106.67 3107.68 3111.08 3111.82 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7388868 -20.1061 ... ... ... ... 119 2.0000 -0.4316200 -11.7450 120 2.0000 -0.4235122 -11.5244 121 2.0000 -0.4213390 -11.4652 122 2.0000 -0.4201523 -11.4329 123 2.0000 -0.4174870 -11.3604 124 2.0000 -0.4155727 -11.3083 125 2.0000 -0.4088547 -11.1255 126 2.0000 -0.4058589 -11.0440 127 2.0000 -0.3914555 -10.6520 128 2.0000 -0.3867850 -10.5250 129 2.0000 -0.3825457 -10.4096 130 1.9989 -0.3769617 -10.2577 131 1.0011 -0.3639852 -9.9045 (HOMO) 132 -0.3235298 -8.8037 (LUMO) 133 -0.3187695 -8.6742 134 -0.3155514 -8.5866 135 -0.3033845 -8.2555 136 -0.2887891 -7.8584 137 -0.2765597 -7.5256 138 -0.2719345 -7.3997 139 -0.2681607 -7.2970 140 -0.2581569 -7.0248 141 -0.2540766 -6.9138 142 -0.2505760 -6.8185 ... ... ... 253 2.0051424 54.5627 ------------------------------------------------------------- HL-Gap 0.0404554 Eh 1.1008 eV Fermi-level -0.3571164 Eh -9.7176 eV # Z covCN q C6AA α(0) 1 7 N 2.812 -0.237 26.192 7.601 2 42 Mo 6.983 0.488 364.774 39.282 3 7 N 2.678 -0.261 26.769 7.684 4 6 C 3.874 0.009 20.385 6.420 5 6 C 3.850 -0.024 20.966 6.513 6 7 N 3.544 -0.101 23.212 7.156 7 6 C 3.819 -0.019 20.901 6.506 8 6 C 3.797 0.002 20.558 6.456 9 6 C 3.824 -0.019 20.892 6.504 10 6 C 3.844 0.009 20.397 6.424 11 7 N 2.733 -0.259 26.718 7.677 12 1 H 0.923 0.069 2.099 2.266 13 1 H 0.923 0.076 2.019 2.222 14 1 H 0.924 0.083 1.951 2.184 15 1 H 0.924 0.093 1.849 2.127 16 1 H 0.924 0.087 1.911 2.162 17 1 H 0.922 0.045 2.378 2.411 18 1 H 0.924 0.102 1.771 2.081 19 1 H 0.924 0.095 1.831 2.116 20 1 H 0.924 0.072 2.067 2.248 21 1 H 0.923 0.060 2.202 2.321 22 1 H 0.924 0.103 1.754 2.071 23 1 H 0.924 0.091 1.866 2.136 24 6 C 4.007 0.019 20.182 6.382 25 6 C 3.932 -0.088 22.110 6.682 26 6 C 2.991 -0.043 29.048 8.841 27 6 C 3.027 0.084 26.103 8.380 28 7 N 2.685 -0.191 25.135 7.446 29 6 C 2.890 0.158 24.592 8.130 30 7 N 1.836 -0.287 28.301 7.884 31 6 C 2.977 0.111 25.555 8.292 32 6 C 2.920 -0.039 28.964 8.826 33 6 C 2.918 -0.022 28.555 8.763 34 6 C 2.918 -0.027 28.669 8.780 35 6 C 2.916 -0.042 29.046 8.838 36 6 C 2.976 -0.011 28.286 8.724 37 6 C 3.773 0.024 20.195 6.403 38 6 C 2.891 -0.022 28.559 8.762 39 6 C 2.899 -0.053 29.318 8.878 40 6 C 2.955 0.123 25.308 8.251 41 7 N 1.840 -0.285 28.248 7.877 42 6 C 2.896 0.157 24.610 8.134 43 7 N 1.838 -0.282 28.170 7.865 44 6 C 2.994 0.105 25.665 8.310 45 6 C 2.919 -0.042 29.051 8.839 46 6 C 2.916 -0.021 28.530 8.759 47 6 C 2.916 -0.026 28.658 8.779 48 6 C 2.914 -0.034 28.844 8.807 49 6 C 2.977 -0.015 28.379 8.738 50 6 C 3.813 0.008 20.427 6.433 51 6 C 2.892 -0.020 28.514 8.755 52 6 C 2.898 -0.054 29.347 8.882 53 6 C 2.959 0.117 25.428 8.271 54 7 N 1.840 -0.285 28.245 7.876 55 6 C 2.897 0.166 24.417 8.102 56 7 N 1.837 -0.286 28.264 7.879 57 6 C 2.992 0.105 25.672 8.311 58 6 C 2.918 -0.043 29.061 8.840 59 6 C 2.917 -0.021 28.533 8.759 60 6 C 2.917 -0.026 28.658 8.779 61 6 C 2.913 -0.038 28.956 8.824 62 6 C 2.979 -0.024 28.586 8.770 63 1 H 0.923 0.061 2.193 2.316 64 1 H 0.923 0.064 2.158 2.297 65 1 H 0.925 0.110 1.696 2.037 66 1 H 0.926 0.085 1.926 2.170 67 1 H 0.925 0.064 2.148 2.292 68 1 H 0.926 0.045 2.383 2.414 69 1 H 0.926 0.055 2.254 2.348 70 1 H 0.926 0.060 2.200 2.319 71 1 H 0.926 0.055 2.257 2.349 72 1 H 0.923 0.066 2.134 2.285 73 1 H 0.924 0.054 2.265 2.354 74 1 H 0.925 0.074 2.039 2.233 75 1 H 0.926 0.063 2.161 2.299 76 1 H 0.925 0.030 2.586 2.515 77 1 H 0.926 0.058 2.227 2.334 78 1 H 0.926 0.055 2.256 2.349 79 1 H 0.926 0.054 2.270 2.356 80 1 H 0.926 0.051 2.305 2.374 81 1 H 0.923 0.061 2.188 2.313 82 1 H 0.924 0.066 2.128 2.281 83 1 H 0.925 0.076 2.020 2.223 84 1 H 0.925 0.066 2.130 2.282 85 1 H 0.925 0.032 2.552 2.498 86 1 H 0.926 0.055 2.263 2.352 87 1 H 0.926 0.058 2.220 2.330 88 1 H 0.926 0.060 2.198 2.318 89 1 H 0.926 0.056 2.246 2.343 90 7 N 1.904 -0.146 24.946 7.405 91 7 N 1.887 -0.071 23.366 7.166 92 1 H 0.859 0.172 1.261 1.759 Mol. C6AA /au·bohr⁶ : 112941.689332 Mol. C8AA /au·bohr⁸ : 3083720.026110 Mol. α(0) /au : 536.331735 Wiberg/Mayer (AO) data. largest (>0.10) Wiberg bond orders for each atom --------------------------------------------------------------------------- # Z sym total # sym WBO # sym WBO # sym WBO --------------------------------------------------------------------------- 1 7 N 3.299 -- 24 C 1.001 8 C 1.000 2 Mo 0.947 2 42 Mo 7.110 -- 90 N 1.184 3 N 1.038 1 N 0.947 11 N 0.707 28 N 0.632 25 C 0.621 6 N 0.511 91 N 0.338 3 7 N 3.362 -- 2 Mo 1.038 4 C 1.008 50 C 0.990 4 6 C 3.980 -- 3 N 1.008 5 C 0.990 20 H 0.953 21 H 0.941 5 6 C 3.953 -- 4 C 0.990 23 H 0.961 6 N 0.955 22 H 0.946 6 7 N 3.535 -- 7 C 0.960 9 C 0.958 5 C 0.955 2 Mo 0.511 7 6 C 3.955 -- 8 C 0.985 15 H 0.962 6 N 0.960 14 H 0.953 8 6 C 3.977 -- 1 N 1.000 7 C 0.985 13 H 0.948 12 H 0.947 9 6 C 3.957 -- 10 C 0.995 19 H 0.959 6 N 0.958 18 H 0.945 10 6 C 3.981 -- 11 N 1.011 9 C 0.995 16 H 0.946 17 H 0.936 11 7 N 3.328 -- 10 C 1.011 37 C 1.009 2 Mo 0.707 90 N 0.189 91 N 0.168 12 1 H 0.990 -- 8 C 0.947 13 1 H 0.988 -- 8 C 0.948 14 1 H 0.992 -- 7 C 0.953 15 1 H 0.990 -- 7 C 0.962 16 1 H 0.990 -- 10 C 0.946 17 1 H 0.996 -- 10 C 0.936 18 1 H 0.989 -- 9 C 0.945 19 1 H 0.989 -- 9 C 0.959 20 1 H 0.994 -- 4 C 0.953 21 1 H 0.995 -- 4 C 0.941 22 1 H 0.989 -- 5 C 0.946 23 1 H 0.990 -- 5 C 0.961 24 6 C 3.974 -- 1 N 1.001 25 C 0.993 64 H 0.947 63 H 0.941 25 6 C 3.849 -- 26 C 1.175 24 C 0.993 65 H 0.853 2 Mo 0.621 26 6 C 3.777 -- 27 C 1.396 25 C 1.175 66 H 0.943 27 6 C 3.908 -- 26 C 1.396 28 N 1.173 36 C 1.152 28 7 N 3.401 -- 29 C 1.295 27 C 1.173 2 Mo 0.632 29 6 C 3.970 -- 30 N 1.543 28 N 1.295 67 H 0.921 30 7 N 2.963 -- 29 C 1.543 31 C 1.204 31 6 C 3.956 -- 32 C 1.314 36 C 1.253 30 N 1.204 32 6 C 3.969 -- 33 C 1.503 31 C 1.314 68 H 0.967 35 C 0.105 33 6 C 3.969 -- 32 C 1.503 34 C 1.365 69 H 0.969 34 6 C 3.959 -- 35 C 1.495 33 C 1.365 70 H 0.968 35 6 C 3.976 -- 34 C 1.495 36 C 1.338 71 H 0.964 32 C 0.105 36 6 C 3.955 -- 35 C 1.338 31 C 1.253 27 C 1.152 37 6 C 3.978 -- 38 C 1.011 11 N 1.009 72 H 0.925 73 H 0.920 38 6 C 3.967 -- 39 C 1.817 37 C 1.011 74 H 0.958 39 6 C 3.988 -- 38 C 1.817 40 C 1.106 75 H 0.955 40 6 C 3.969 -- 41 N 1.437 49 C 1.218 39 C 1.106 41 7 N 3.061 -- 40 C 1.437 42 C 1.336 42 6 C 3.971 -- 43 N 1.531 41 N 1.336 76 H 0.956 43 7 N 3.053 -- 42 C 1.531 44 C 1.267 44 6 C 3.977 -- 45 C 1.273 43 N 1.267 49 C 1.243 45 6 C 3.986 -- 46 C 1.554 44 C 1.273 77 H 0.966 48 C 0.117 46 6 C 3.987 -- 45 C 1.554 47 C 1.324 78 H 0.969 47 6 C 3.982 -- 48 C 1.549 46 C 1.324 79 H 0.969 48 6 C 3.990 -- 47 C 1.549 49 C 1.291 80 H 0.962 45 C 0.117 49 6 C 3.989 -- 48 C 1.291 44 C 1.243 40 C 1.218 50 6 C 3.979 -- 51 C 1.008 3 N 0.990 81 H 0.943 82 H 0.927 51 6 C 3.967 -- 52 C 1.821 50 C 1.008 83 H 0.955 52 6 C 3.984 -- 51 C 1.821 53 C 1.079 84 H 0.953 53 6 C 3.969 -- 54 N 1.452 62 C 1.224 52 C 1.079 54 7 N 3.057 -- 53 C 1.452 55 C 1.330 55 6 C 3.968 -- 56 N 1.532 54 N 1.330 85 H 0.956 56 7 N 3.053 -- 55 C 1.532 57 C 1.269 57 6 C 3.977 -- 58 C 1.271 56 N 1.269 62 C 1.242 58 6 C 3.987 -- 59 C 1.555 57 C 1.271 86 H 0.967 61 C 0.118 59 6 C 3.987 -- 58 C 1.555 60 C 1.322 87 H 0.968 60 6 C 3.983 -- 61 C 1.551 59 C 1.322 88 H 0.968 61 6 C 3.989 -- 60 C 1.551 62 C 1.287 89 H 0.963 58 C 0.118 62 6 C 3.988 -- 61 C 1.287 57 C 1.242 53 C 1.224 63 1 H 0.992 -- 24 C 0.941 64 1 H 0.990 -- 24 C 0.947 65 1 H 0.961 -- 25 C 0.853 66 1 H 0.987 -- 26 C 0.943 67 1 H 0.994 -- 29 C 0.921 68 1 H 0.997 -- 32 C 0.967 69 1 H 0.996 -- 33 C 0.969 70 1 H 0.996 -- 34 C 0.968 71 1 H 0.997 -- 35 C 0.964 72 1 H 0.993 -- 37 C 0.925 73 1 H 0.996 -- 37 C 0.920 74 1 H 0.993 -- 38 C 0.958 75 1 H 0.993 -- 39 C 0.955 76 1 H 0.998 -- 42 C 0.956 77 1 H 0.996 -- 45 C 0.966 78 1 H 0.996 -- 46 C 0.969 79 1 H 0.996 -- 47 C 0.969 80 1 H 0.997 -- 48 C 0.962 81 1 H 0.993 -- 50 C 0.943 82 1 H 0.995 -- 50 C 0.927 83 1 H 0.993 -- 51 C 0.955 84 1 H 0.995 -- 52 C 0.953 85 1 H 0.998 -- 55 C 0.956 86 1 H 0.996 -- 58 C 0.967 87 1 H 0.996 -- 59 C 0.968 88 1 H 0.996 -- 60 C 0.968 89 1 H 0.997 -- 61 C 0.963 90 7 N 3.400 -- 91 N 1.855 2 Mo 1.184 11 N 0.189 91 7 N 3.321 -- 90 N 1.855 92 H 0.880 2 Mo 0.338 11 N 0.168 92 1 H 0.961 -- 91 N 0.880 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -3.766 6.616 14.286 full: -3.734 6.645 14.178 40.916 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -84.830 -50.804 -75.798 -75.293 157.677 160.629 q+dip: -82.217 -53.106 -70.749 -71.778 160.610 152.966 full: -81.930 -50.115 -74.714 -80.727 156.921 156.645 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 772.7765572 center of mass at/Å : -4.5794609 1.5260496 5.4330410 moments of inertia/u·Å² : 0.5871631E+04 0.8991839E+04 0.1194502E+05 rotational constants/cm⁻¹ : 0.2871031E-02 0.1874770E-02 0.1411268E-02 * 97 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9740871 2 42 Mo 3 7 N 1.9041234 3 7 N 4 6 C 1.4515421 4 6 C 5 6 C 1.5231910 2 42 Mo 6 7 N 2.1947847 5 6 C 6 7 N 1.4750735 6 7 N 7 6 C 1.4745830 1 7 N 8 6 C 1.4379844 7 6 C 8 6 C 1.5356001 6 7 N 9 6 C 1.4731544 9 6 C 10 6 C 1.5198026 2 42 Mo 11 7 N 2.0668787 10 6 C 11 7 N 1.4481173 8 6 C 12 1 H 1.1013352 8 6 C 13 1 H 1.1003636 7 6 C 14 1 H 1.0922752 7 6 C 15 1 H 1.0955977 10 6 C 16 1 H 1.0967124 10 6 C 17 1 H 1.1070212 9 6 C 18 1 H 1.0935395 9 6 C 19 1 H 1.0959481 4 6 C 20 1 H 1.0974547 4 6 C 21 1 H 1.1031488 5 6 C 22 1 H 1.0924860 5 6 C 23 1 H 1.0957231 1 7 N 24 6 C 1.4341412 2 42 Mo 25 6 C 2.2220334 (max) 24 6 C 25 6 C 1.5039599 25 6 C 26 6 C 1.4367103 26 6 C 27 6 C 1.3836161 2 42 Mo 28 7 N 2.1239118 27 6 C 28 7 N 1.3825429 28 7 N 29 6 C 1.3424047 29 6 C 30 7 N 1.2950248 30 7 N 31 6 C 1.3643604 31 6 C 32 6 C 1.3996360 32 6 C 33 6 C 1.3738355 33 6 C 34 6 C 1.3958454 34 6 C 35 6 C 1.3758707 27 6 C 36 6 C 1.4383780 31 6 C 36 6 C 1.4167667 35 6 C 36 6 C 1.3984243 11 7 N 37 6 C 1.4481395 38 6 C 39 6 C 1.3360015 40 6 C 41 7 N 1.3237748 41 7 N 42 6 C 1.3330989 42 6 C 43 7 N 1.2998081 43 7 N 44 6 C 1.3529159 44 6 C 45 6 C 1.4089799 45 6 C 46 6 C 1.3672203 46 6 C 47 6 C 1.4037440 47 6 C 48 6 C 1.3690612 40 6 C 49 6 C 1.4295304 44 6 C 49 6 C 1.4241129 48 6 C 49 6 C 1.4084944 3 7 N 50 6 C 1.4597942 51 6 C 52 6 C 1.3358266 53 6 C 54 7 N 1.3210401 54 7 N 55 6 C 1.3352473 55 6 C 56 7 N 1.3004678 56 7 N 57 6 C 1.3523456 57 6 C 58 6 C 1.4088140 58 6 C 59 6 C 1.3672406 59 6 C 60 6 C 1.4041138 60 6 C 61 6 C 1.3683582 53 6 C 62 6 C 1.4263411 57 6 C 62 6 C 1.4226816 61 6 C 62 6 C 1.4083847 24 6 C 63 1 H 1.1023305 24 6 C 64 1 H 1.1002539 25 6 C 65 1 H 1.0969308 26 6 C 66 1 H 1.0788307 29 6 C 67 1 H 1.0862397 32 6 C 68 1 H 1.0784223 33 6 C 69 1 H 1.0790578 34 6 C 70 1 H 1.0790661 35 6 C 71 1 H 1.0782018 (min) 37 6 C 72 1 H 1.1045719 37 6 C 73 1 H 1.0961083 38 6 C 74 1 H 1.0821134 39 6 C 75 1 H 1.0792783 42 6 C 76 1 H 1.0842087 45 6 C 77 1 H 1.0786133 46 6 C 78 1 H 1.0797250 47 6 C 79 1 H 1.0797672 48 6 C 80 1 H 1.0783269 50 6 C 81 1 H 1.0991398 50 6 C 82 1 H 1.0913690 51 6 C 83 1 H 1.0835043 52 6 C 84 1 H 1.0818742 55 6 C 85 1 H 1.0829386 58 6 C 86 1 H 1.0782321 59 6 C 87 1 H 1.0795133 60 6 C 88 1 H 1.0794485 61 6 C 89 1 H 1.0787363 2 42 Mo 90 7 N 1.8119414 90 7 N 91 7 N 1.1871316 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0889335 1.1070212 1.0782018 6 C 6 C 29 1.4134670 1.5356001 1.3358266 6 C 7 N 21 1.3859791 1.4750735 1.2950248 7 N 7 N 1 1.1871316 1.1871316 1.1871316 6 C 42 Mo 1 2.2220334 2.2220334 2.2220334 7 N 42 Mo 6 2.0126212 2.1947847 1.8119414 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 7.04 14.94 20.72 24.62 26.65 40.98 eigval : 46.65 51.49 56.57 60.03 72.71 73.65 eigval : 75.99 95.42 99.86 103.56 114.66 125.74 eigval : 132.85 142.78 144.78 152.59 160.48 164.04 eigval : 165.48 171.28 177.37 192.77 196.93 205.81 eigval : 217.88 228.63 243.18 245.70 253.00 259.77 eigval : 266.92 277.63 287.77 297.10 300.81 329.65 eigval : 347.39 351.55 365.44 378.56 380.32 381.90 eigval : 388.47 397.85 404.10 406.82 416.70 420.76 eigval : 424.16 428.34 432.49 444.52 449.60 450.95 eigval : 462.67 469.37 479.39 489.95 496.68 499.51 eigval : 499.94 504.13 507.57 513.07 528.44 531.27 eigval : 539.25 542.52 554.55 560.96 564.08 580.82 eigval : 594.05 603.84 604.30 619.58 626.72 632.81 eigval : 644.31 647.01 656.05 667.30 732.33 736.05 eigval : 743.98 763.66 764.88 766.04 771.07 774.12 eigval : 776.83 790.12 796.88 802.43 804.92 805.53 eigval : 808.78 813.58 856.73 867.71 872.86 873.99 eigval : 874.39 886.98 889.15 895.42 896.68 904.00 eigval : 906.24 910.15 911.28 914.03 915.83 916.91 eigval : 918.38 929.52 933.71 934.34 935.68 940.53 eigval : 960.88 980.48 991.32 1012.73 1017.00 1031.33 eigval : 1032.64 1035.11 1038.66 1043.19 1054.54 1057.36 eigval : 1069.70 1071.97 1072.80 1074.24 1082.52 1093.03 eigval : 1094.13 1104.30 1111.64 1115.58 1119.10 1131.30 eigval : 1136.82 1138.57 1143.05 1145.46 1145.64 1172.23 eigval : 1176.13 1177.43 1181.48 1185.18 1190.70 1192.62 eigval : 1195.51 1199.17 1205.47 1206.18 1208.85 1209.67 eigval : 1216.58 1222.18 1224.07 1228.25 1235.04 1236.02 eigval : 1240.69 1242.05 1249.26 1256.05 1259.08 1266.32 eigval : 1280.67 1283.75 1287.72 1294.33 1299.92 1307.81 eigval : 1320.55 1323.00 1325.83 1328.36 1329.78 1330.34 eigval : 1344.47 1345.50 1346.72 1349.89 1356.87 1364.76 eigval : 1372.51 1378.30 1390.63 1391.02 1421.63 1436.19 eigval : 1436.93 1438.23 1441.58 1457.21 1457.76 1458.44 eigval : 1464.74 1466.71 1468.94 1479.66 1480.62 1481.55 eigval : 1483.75 1489.32 1504.55 1529.53 1531.21 1546.33 eigval : 1550.74 1553.35 1590.26 1601.69 1602.16 1649.82 eigval : 1650.42 1841.28 2782.08 2814.66 2826.49 2830.63 eigval : 2837.63 2855.37 2860.69 2874.91 2882.33 2908.54 eigval : 2918.36 2926.30 2933.40 2934.64 2936.81 2968.01 eigval : 2973.94 2984.45 2986.37 3007.64 3034.14 3043.32 eigval : 3046.42 3057.46 3064.07 3080.80 3084.35 3086.69 eigval : 3090.63 3091.54 3092.68 3093.66 3095.13 3098.06 eigval : 3101.43 3103.51 3106.67 3107.68 3111.08 3111.82 reduced masses (amu) 1: 25.21 2: 22.08 3: 12.08 4: 12.36 5: 26.72 6: 12.95 7: 12.46 8: 11.58 9: 11.88 10: 13.32 11: 11.56 12: 11.28 13: 12.86 14: 12.60 15: 15.28 16: 12.08 17: 12.07 18: 11.70 19: 16.47 20: 11.24 21: 11.71 22: 15.67 23: 12.86 24: 16.43 25: 14.54 26: 13.30 27: 11.99 28: 14.47 29: 10.85 30: 12.08 31: 12.61 32: 11.50 33: 10.85 34: 13.46 35: 16.86 36: 17.96 37: 13.04 38: 13.08 39: 11.12 40: 21.02 41: 20.62 42: 16.59 43: 21.14 44: 14.58 45: 11.71 46: 30.81 47: 13.28 48: 12.68 49: 10.21 50: 11.43 51: 13.59 52: 10.17 53: 10.80 54: 11.92 55: 10.68 56: 10.33 57: 10.92 58: 11.30 59: 11.03 60: 10.68 61: 12.46 62: 9.96 63: 11.35 64: 11.24 65: 15.47 66: 13.09 67: 12.96 68: 11.99 69: 13.74 70: 15.96 71: 12.34 72: 11.92 73: 12.12 74: 11.67 75: 11.24 76: 12.98 77: 11.40 78: 11.75 79: 12.81 80: 11.40 81: 14.72 82: 12.55 83: 13.02 84: 18.03 85: 12.34 86: 11.14 87: 9.90 88: 10.02 89: 10.62 90: 10.23 91: 10.73 92: 7.83 93: 10.46 94: 10.50 95: 7.08 96: 11.89 97: 8.83 98: 6.72 99: 6.41 100: 5.73 101: 4.51 102: 9.24 103: 9.44 104: 9.65 105: 8.43 106: 9.09 107: 9.04 108: 11.06 109: 7.91 110: 11.15 111: 4.44 112: 5.56 113: 3.56 114: 3.69 115: 3.66 116: 10.58 117: 11.43 118: 10.88 119: 6.48 120: 4.44 121: 3.86 122: 3.83 123: 5.17 124: 3.84 125: 4.24 126: 5.03 127: 3.61 128: 3.41 129: 3.47 130: 3.50 131: 6.86 132: 5.87 133: 7.74 134: 8.20 135: 8.68 136: 9.17 137: 9.47 138: 7.95 139: 6.96 140: 6.81 141: 8.77 142: 8.01 143: 7.74 144: 7.20 145: 6.46 146: 8.07 147: 8.10 148: 6.29 149: 9.53 150: 8.93 151: 9.76 152: 7.42 153: 8.73 154: 7.31 155: 7.09 156: 6.73 157: 7.90 158: 6.51 159: 5.52 160: 4.99 161: 4.10 162: 2.40 163: 2.90 164: 2.87 165: 2.70 166: 4.29 167: 6.02 168: 5.52 169: 4.44 170: 7.24 171: 8.72 172: 7.30 173: 8.60 174: 5.60 175: 5.14 176: 5.02 177: 4.35 178: 5.70 179: 5.25 180: 4.50 181: 4.88 182: 3.76 183: 3.68 184: 6.18 185: 3.88 186: 6.20 187: 7.45 188: 9.03 189: 8.38 190: 7.08 191: 4.32 192: 4.55 193: 4.26 194: 4.57 195: 7.38 196: 8.63 197: 7.23 198: 6.43 199: 4.33 200: 9.33 201: 9.31 202: 3.83 203: 9.33 204: 10.32 205: 8.54 206: 8.74 207: 10.59 208: 10.02 209: 10.58 210: 9.90 211: 10.13 212: 2.04 213: 10.46 214: 2.68 215: 2.74 216: 2.03 217: 6.81 218: 4.88 219: 2.90 220: 7.69 221: 10.51 222: 5.13 223: 2.47 224: 1.90 225: 11.51 226: 11.67 227: 11.87 228: 11.65 229: 12.06 230: 12.03 231: 11.54 232: 11.46 233: 11.46 234: 11.64 235: 11.65 236: 13.88 237: 1.75 238: 1.76 239: 1.80 240: 1.93 241: 1.97 242: 1.49 243: 1.76 244: 1.46 245: 1.75 246: 1.63 247: 1.66 248: 1.64 249: 1.75 250: 1.76 251: 1.77 252: 1.74 253: 1.71 254: 1.72 255: 1.68 256: 1.78 257: 1.77 258: 1.79 259: 1.78 260: 1.80 261: 1.85 262: 1.83 263: 1.77 264: 1.77 265: 1.83 266: 1.77 267: 1.82 268: 1.83 269: 1.78 270: 1.81 271: 1.89 272: 1.85 273: 1.86 274: 1.89 275: 1.90 276: 1.88 IR intensities (km·mol⁻¹) 1: 2.69 2: 2.78 3: 0.05 4: 0.34 5: 3.68 6: 0.16 7: 0.06 8: 1.38 9: 0.74 10: 0.05 11: 2.83 12: 0.06 13: 1.39 14: 0.84 15: 0.74 16: 6.17 17: 1.58 18: 0.88 19: 0.04 20: 0.70 21: 1.17 22: 2.60 23: 2.52 24: 1.33 25: 0.92 26: 0.54 27: 8.04 28: 1.50 29: 0.80 30: 1.49 31: 0.45 32: 3.45 33: 2.66 34: 0.93 35: 1.53 36: 0.69 37: 8.58 38: 0.15 39: 13.94 40: 8.87 41: 4.63 42: 6.04 43: 1.20 44: 25.64 45: 1.57 46: 1.51 47: 5.32 48: 6.14 49: 7.32 50: 4.93 51: 1.58 52: 1.36 53: 7.07 54: 9.08 55: 7.91 56: 7.46 57: 10.79 58: 6.08 59: 1.21 60: 6.63 61: 10.05 62: 5.02 63: 0.50 64: 12.00 65: 19.99 66: 13.25 67: 8.64 68: 6.11 69: 14.14 70: 33.33 71: 1.52 72: 14.67 73: 15.31 74: 1.68 75: 5.39 76: 25.58 77: 11.24 78: 8.86 79: 27.66 80: 13.19 81: 7.60 82: 47.13 83: 21.90 84: 27.72 85: 5.77 86: 4.46 87: 7.19 88: 7.52 89: 4.61 90: 11.31 91: 9.02 92: 2.82 93: 15.76 94: 18.28 95: 13.32 96: 8.95 97: 3.91 98:103.47 99: 31.92 100: 51.65 101: 2.18 102: 5.85 103: 7.30 104: 19.92 105: 5.32 106: 16.98 107: 46.19 108: 3.32 109: 60.22 110: 2.14 111: 2.91 112: 4.65 113: 1.88 114: 1.25 115: 7.28 116: 27.58 117: 19.20 118: 16.38 119: 20.15 120: 0.75 121: 5.20 122: 13.17 123: 27.77 124: 0.73 125: 8.40 126: 18.21 127: 2.08 128: 0.94 129: 0.42 130: 0.32 131: 28.70 132: 29.24 133: 12.22 134: 53.70 135: 25.14 136: 6.82 137: 9.11 138: 88.05 139:230.34 140:314.10 141: 6.66 142: 14.19 143: 13.40 144: 15.76 145: 4.30 146: 18.21 147: 52.37 148: 10.15 149: 46.29 150: 7.91 151: 65.10 152: 11.76 153: 15.23 154: 16.93 155: 4.91 156: 1.20 157: 5.65 158: 15.21 159: 0.55 160: 1.83 161: 8.38 162: 0.64 163: 11.91 164: 8.39 165: 7.79 166: 8.06 167: 8.19 168: 6.14 169: 8.03 170: 6.36 171: 12.84 172: 13.10 173: 5.59 174: 6.83 175: 5.11 176: 6.05 177: 20.02 178: 9.41 179: 4.13 180: 1.35 181: 27.09 182: 54.23 183: 11.70 184: 4.35 185: 8.57 186: 16.32 187: 18.45 188: 33.61 189: 22.90 190: 53.77 191: 37.20 192: 23.44 193: 16.22 194: 8.77 195: 18.57 196: 1.46 197: 20.68 198: 13.23 199: 1.27 200: 10.60 201: 28.11 202: 1.44 203: 13.17 204: 5.99 205: 5.21 206: 6.55 207: 46.97 208: 42.80 209: 83.04 210: 18.91 211: 5.40 212: 30.17 213: 59.82 214: 2.03 215: 4.27 216: 31.89 217: 16.10 218: 34.29 219: 22.53 220: 93.85 221:125.51 222: 50.56 223: 4.47 224: 18.57 225:283.27 226: 24.03 227: 40.64 228: 83.30 229:194.27 230:257.12 231: 22.81 232: 4.59 233: 3.61 234:102.00 235:110.38 236:604.56 237: 47.84 238: 35.00 239: 42.18 240: 44.88 241: 18.62 242:161.62 243: 56.16 244:164.69 245: 37.24 246: 61.63 247: 33.49 248: 14.76 249: 9.62 250: 23.74 251: 97.64 252: 0.87 253: 8.43 254: 15.01 255: 4.06 256: 0.82 257: 22.08 258: 8.82 259: 67.27 260: 15.85 261: 25.91 262: 1.44 263: 6.85 264: 0.83 265: 32.20 266: 0.68 267: 14.89 268: 10.28 269: 35.12 270: 18.15 271: 22.45 272: 94.95 273: 54.44 274: 32.73 275: 98.79 276: 73.23 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 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221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 270 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 7.04 -2.59619 ( 0.04%) -1.63712 ( 99.96%) -1.63749 2 14.94 -2.15087 ( 0.79%) -1.41445 ( 99.21%) -1.42027 3 20.72 -1.95715 ( 2.86%) -1.31754 ( 97.14%) -1.33585 4 24.62 -1.85502 ( 5.55%) -1.26643 ( 94.45%) -1.29910 5 26.65 -1.80801 ( 7.47%) -1.24290 ( 92.53%) -1.28512 6 40.98 -1.55366 ( 31.10%) -1.11545 ( 68.90%) -1.25173 7 46.65 -1.47716 ( 43.12%) -1.07706 ( 56.88%) -1.24957 8 51.49 -1.41894 ( 52.94%) -1.04782 ( 47.06%) -1.24430 9 56.57 -1.36356 ( 62.10%) -1.01997 ( 37.90%) -1.23334 10 60.03 -1.32866 ( 67.50%) -1.00240 ( 32.50%) -1.22263 11 72.71 -1.21601 ( 81.73%) -0.94560 ( 18.27%) -1.16660 12 73.65 -1.20853 ( 82.48%) -0.94182 ( 17.52%) -1.16179 13 75.99 -1.19020 ( 84.21%) -0.93256 ( 15.79%) -1.14952 14 95.42 -1.05715 ( 92.99%) -0.86509 ( 7.01%) -1.04369 15 99.86 -1.03071 ( 94.09%) -0.85162 ( 5.91%) -1.02012 16 103.56 -1.00956 ( 94.85%) -0.84083 ( 5.15%) -1.00087 17 114.66 -0.95062 ( 96.51%) -0.81067 ( 3.49%) -0.94574 18 125.74 -0.89750 ( 97.56%) -0.78336 ( 2.44%) -0.89472 19 132.85 -0.86593 ( 98.03%) -0.76706 ( 1.97%) -0.86398 20 142.78 -0.82477 ( 98.52%) -0.74571 ( 1.48%) -0.82360 21 144.78 -0.81683 ( 98.60%) -0.74158 ( 1.40%) -0.81577 22 152.59 -0.78703 ( 98.86%) -0.72603 ( 1.14%) -0.78634 23 160.48 -0.75853 ( 99.07%) -0.71109 ( 0.93%) -0.75809 24 164.04 -0.74618 ( 99.14%) -0.70459 ( 0.86%) -0.74583 25 165.48 -0.74126 ( 99.17%) -0.70200 ( 0.83%) -0.74094 26 171.28 -0.72194 ( 99.28%) -0.69179 ( 0.72%) -0.72172 27 177.37 -0.70241 ( 99.37%) -0.68144 ( 0.63%) -0.70227 28 192.77 -0.65624 ( 99.55%) -0.65678 ( 0.45%) -0.65625 29 196.93 -0.64447 ( 99.59%) -0.65045 ( 0.41%) -0.64450 30 205.81 -0.62030 ( 99.65%) -0.63738 ( 0.35%) -0.62036 31 217.88 -0.58932 ( 99.72%) -0.62050 ( 0.28%) -0.58941 32 228.63 -0.56340 ( 99.77%) -0.60623 ( 0.23%) -0.56350 33 243.18 -0.53055 ( 99.82%) -0.58796 ( 0.18%) -0.53065 34 245.70 -0.52510 ( 99.83%) -0.58490 ( 0.17%) -0.52520 35 253.00 -0.50971 ( 99.85%) -0.57623 ( 0.15%) -0.50981 36 259.77 -0.49592 ( 99.86%) -0.56841 ( 0.14%) -0.49602 37 266.92 -0.48182 ( 99.88%) -0.56036 ( 0.12%) -0.48192 38 277.63 -0.46161 ( 99.89%) -0.54871 ( 0.11%) -0.46170 39 287.77 -0.44337 ( 99.91%) -0.53809 ( 0.09%) -0.44345 40 297.10 -0.42731 ( 99.92%) -0.52863 ( 0.08%) -0.42739 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.550E+20 26653.585 169.231 164.594 ROT 0.607E+08 888.752 2.981 38.594 INT 0.334E+28 27542.337 172.212 203.188 TR 0.208E+29 1481.254 4.968 45.792 TOT 29023.5910 177.1804 248.9809 1041.7359 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.462520E-01 0.763067E+00 0.118299E+00 0.644768E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -140.196143868478 Eh :: ::.................................................:: :: total energy -140.840911851683 Eh :: :: zero point energy 0.716814789916 Eh :: :: G(RRHO) w/o ZPVE -0.072046806710 Eh :: :: G(RRHO) contrib. 0.644767983206 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -140.840911851683 Eh | | TOTAL ENTHALPY -140.077845025364 Eh | | TOTAL FREE ENERGY -140.196143868478 Eh | | GRADIENT NORM 0.000492171371 Eh/α | | HOMO-LUMO GAP 1.100848345368 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:34:32.210 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 27.732 sec * cpu-time: 0 d, 0 h, 5 min, 26.823 sec * ratio c/w: 11.785 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.275 sec * cpu-time: 0 d, 0 h, 0 min, 3.252 sec * ratio c/w: 11.806 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 5.791 sec * cpu-time: 0 d, 0 h, 1 min, 9.456 sec * ratio c/w: 11.993 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 21.384 sec * cpu-time: 0 d, 0 h, 4 min, 11.418 sec * ratio c/w: 11.757 speedup