----------------------------------------------------------- | ===================== | | 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 09:44:13.129 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node310 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211111111111111111111111111111111111111111111111111111111111 1111111111111111111111111111111111111111111111111111122 # atoms in fragment 1/2: 124 3 fragment masses (1/2) : 829.99 16.02 CMA distance (Bohr) : 1.250 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 q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 295 : : # atomic orbitals 294 : : # shells 182 : : # electrons 310 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : 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 -172.5437563 -0.172544E+03 0.498E-05 1.97 0.0 T 2 -172.5437563 0.133497E-09 0.846E-05 1.97 104.9 T 3 -172.5437563 -0.208132E-09 0.173E-05 1.97 514.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7788003 -21.1922 ... ... ... ... 149 2.0000 -0.4399092 -11.9705 150 2.0000 -0.4378426 -11.9143 151 2.0000 -0.4355188 -11.8511 152 2.0000 -0.4342024 -11.8152 153 2.0000 -0.4232873 -11.5182 154 2.0000 -0.4164088 -11.3311 155 2.0000 -0.3980432 -10.8313 (HOMO) 156 -0.3255721 -8.8593 (LUMO) 157 -0.3040699 -8.2742 158 -0.2541719 -6.9164 159 -0.2535814 -6.9003 160 -0.2396578 -6.5214 ... ... ... 294 2.0050521 54.5602 ------------------------------------------------------------- HL-Gap 0.0724711 Eh 1.9720 eV Fermi-level -0.3618076 Eh -9.8453 eV SCC (total) 0 d, 0 h, 0 min, 0.204 sec SCC setup ... 0 min, 0.005 sec ( 2.518%) Dispersion ... 0 min, 0.005 sec ( 2.361%) classical contributions ... 0 min, 0.000 sec ( 0.233%) integral evaluation ... 0 min, 0.019 sec ( 9.455%) iterations ... 0 min, 0.059 sec ( 28.777%) molecular gradient ... 0 min, 0.114 sec ( 55.646%) printout ... 0 min, 0.002 sec ( 0.985%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -170.639388117065 Eh :: :: total w/o Gsasa/hb -170.595759310577 Eh :: :: gradient norm 0.098431725785 Eh/a0 :: :: HOMO-LUMO gap 1.972037826150 eV :: ::.................................................:: :: SCC energy -172.543756267010 Eh :: :: -> isotropic ES 0.325050329391 Eh :: :: -> anisotropic ES 0.007430825507 Eh :: :: -> anisotropic XC 0.072441845838 Eh :: :: -> dispersion -0.160240156996 Eh :: :: -> Gsolv -0.107488031823 Eh :: :: -> Gelec -0.063859225334 Eh :: :: -> Gsasa -0.048152686360 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.894928234667 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000431473 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 381 : : ANC micro-cycles 20 : : degrees of freedom 375 : :.................................................: : 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 1.0015042006997875E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010028 0.010075 0.010138 0.010148 0.010253 0.010290 0.010334 0.010382 0.010442 0.010645 0.010733 Highest eigenvalues 2.049650 2.055633 2.094594 2.401375 2.429712 2.441106 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -172.5437563 -0.172544E+03 0.237E-05 1.97 0.0 T 2 -172.5437563 0.918021E-11 0.496E-05 1.97 178.8 T 3 -172.5437563 -0.148646E-10 0.686E-06 1.97 1294.1 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.113 sec * total energy : -170.6393881 Eh change -0.3382183E-11 Eh gradient norm : 0.0984317 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3623224 α lambda -0.1967077E-01 maximum displ.: 0.0840857 α in ANC's #146, #29, #227, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -172.6351175 -0.172635E+03 0.153E-01 2.02 0.0 T 2 -172.6342007 0.916795E-03 0.229E-01 1.99 1.0 T 3 -172.6356198 -0.141918E-02 0.913E-02 2.01 1.0 T 4 -172.6354780 0.141791E-03 0.787E-02 2.01 1.0 T 5 -172.6356561 -0.178078E-03 0.139E-02 2.00 1.0 T 6 -172.6356604 -0.424869E-05 0.113E-02 2.00 1.0 T 7 -172.6356611 -0.734723E-06 0.513E-03 2.01 1.7 T 8 -172.6356617 -0.546743E-06 0.246E-03 2.00 3.6 T 9 -172.6356617 -0.523998E-07 0.127E-03 2.00 7.0 T 10 -172.6356617 -0.350688E-07 0.640E-04 2.00 13.9 T 11 -172.6356618 -0.714849E-08 0.342E-04 2.00 25.9 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.113 sec * total energy : -170.6527004 Eh change -0.1331225E-01 Eh gradient norm : 0.0365921 Eh/α predicted -0.1112835E-01 ( -16.41%) displ. norm : 0.4072254 α lambda -0.6666954E-02 maximum displ.: 0.1482644 α in ANC's #29, #28, #52, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -172.6845902 -0.172685E+03 0.101E-01 2.05 0.0 T 2 -172.6845172 0.729785E-04 0.129E-01 2.02 1.0 T 3 -172.6847216 -0.204432E-03 0.517E-02 2.03 1.0 T 4 -172.6847133 0.836238E-05 0.488E-02 2.04 1.0 T 5 -172.6847370 -0.237728E-04 0.125E-02 2.04 1.0 T 6 -172.6847394 -0.236547E-05 0.569E-03 2.03 1.6 T 7 -172.6847400 -0.603345E-06 0.380E-03 2.03 2.3 T 8 -172.6847401 -0.139791E-06 0.211E-03 2.03 4.2 T 9 -172.6847403 -0.198421E-06 0.134E-03 2.03 6.6 T 10 -172.6847403 -0.770692E-08 0.606E-04 2.03 14.6 T 11 -172.6847403 -0.415307E-08 0.290E-04 2.03 30.6 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.113 sec * total energy : -170.6561424 Eh change -0.3442002E-02 Eh gradient norm : 0.0175229 Eh/α predicted -0.3886277E-02 ( 12.91%) displ. norm : 0.4217377 α lambda -0.3876277E-02 maximum displ.: 0.1307000 α in ANC's #27, #59, #37, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -172.7015776 -0.172702E+03 0.139E-01 2.00 0.0 T 2 -172.7007549 0.822674E-03 0.272E-01 2.02 1.0 T 3 -172.7020158 -0.126084E-02 0.509E-02 2.02 1.0 T 4 -172.7019506 0.651720E-04 0.535E-02 2.01 1.0 T 5 -172.7020335 -0.828969E-04 0.255E-02 2.01 1.0 T 6 -172.7020418 -0.830359E-05 0.724E-03 2.01 1.2 T 7 -172.7020416 0.175230E-06 0.564E-03 2.01 1.6 T 8 -172.7020424 -0.815559E-06 0.230E-03 2.01 3.9 T 9 -172.7020425 -0.710961E-07 0.143E-03 2.01 6.2 T 10 -172.7020425 0.472343E-08 0.794E-04 2.01 11.2 T 11 -172.7020425 -0.164142E-07 0.559E-04 2.01 15.9 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.113 sec * total energy : -170.6567171 Eh change -0.5746847E-03 Eh gradient norm : 0.0238630 Eh/α predicted -0.2282863E-02 ( 297.24%) displ. norm : 0.1866873 α lambda -0.2232966E-02 maximum displ.: 0.0520490 α in ANC's #19, #29, #16, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -172.6899751 -0.172690E+03 0.741E-02 2.04 0.0 T 2 -172.6898775 0.975715E-04 0.135E-01 2.04 1.0 T 3 -172.6900356 -0.158103E-03 0.249E-02 2.04 1.0 T 4 -172.6900227 0.129493E-04 0.232E-02 2.04 1.0 T 5 -172.6900379 -0.152483E-04 0.943E-03 2.04 1.0 T 6 -172.6900390 -0.109511E-05 0.265E-03 2.04 3.4 T 7 -172.6900392 -0.126147E-06 0.194E-03 2.04 4.6 T 8 -172.6900392 -0.438733E-07 0.609E-04 2.04 14.6 T 9 -172.6900392 -0.118243E-08 0.346E-04 2.04 25.6 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.113 sec * total energy : -170.6581674 Eh change -0.1450367E-02 Eh gradient norm : 0.0091575 Eh/α predicted -0.1155408E-02 ( -20.34%) displ. norm : 0.2436401 α lambda -0.7697422E-03 maximum displ.: 0.0856484 α in ANC's #19, #16, #29, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -172.6841157 -0.172684E+03 0.461E-02 2.05 0.0 T 2 -172.6840861 0.295721E-04 0.864E-02 2.05 1.0 T 3 -172.6841281 -0.420389E-04 0.160E-02 2.05 1.0 T 4 -172.6841261 0.204241E-05 0.167E-02 2.05 1.0 T 5 -172.6841285 -0.240971E-05 0.411E-03 2.05 2.2 T 6 -172.6841287 -0.194447E-06 0.237E-03 2.05 3.7 T 7 -172.6841288 -0.880852E-07 0.104E-03 2.05 8.5 T 8 -172.6841288 -0.943476E-08 0.635E-04 2.05 14.0 T 9 -172.6841288 -0.207910E-08 0.318E-04 2.05 27.9 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.113 sec * total energy : -170.6586733 Eh change -0.5058790E-03 Eh gradient norm : 0.0069019 Eh/α predicted -0.4077182E-03 ( -19.40%) displ. norm : 0.2691918 α lambda -0.4219253E-03 maximum displ.: 0.0978153 α in ANC's #19, #16, #13, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -172.6839514 -0.172684E+03 0.397E-02 2.06 0.0 T 2 -172.6839355 0.158761E-04 0.540E-02 2.06 1.0 T 3 -172.6839610 -0.254597E-04 0.185E-02 2.06 1.0 T 4 -172.6839612 -0.280918E-06 0.164E-02 2.06 1.0 T 5 -172.6839622 -0.923081E-06 0.578E-03 2.06 1.5 T 6 -172.6839626 -0.412293E-06 0.190E-03 2.06 4.7 T 7 -172.6839626 -0.445015E-07 0.117E-03 2.06 7.6 T 8 -172.6839626 -0.233345E-07 0.524E-04 2.06 16.9 T 9 -172.6839626 -0.205307E-08 0.395E-04 2.06 22.5 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.113 sec * total energy : -170.6589834 Eh change -0.3100821E-03 Eh gradient norm : 0.0060218 Eh/α predicted -0.2262526E-03 ( -27.03%) displ. norm : 0.3082000 α lambda -0.3510346E-03 maximum displ.: 0.1016189 α in ANC's #19, #16, #13, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -172.6858586 -0.172686E+03 0.383E-02 2.06 0.0 T 2 -172.6858416 0.170650E-04 0.520E-02 2.07 1.0 T 3 -172.6858689 -0.273787E-04 0.189E-02 2.06 1.0 T 4 -172.6858690 -0.781290E-07 0.185E-02 2.06 1.0 T 5 -172.6858703 -0.130489E-05 0.543E-03 2.06 1.6 T 6 -172.6858707 -0.404670E-06 0.170E-03 2.06 5.2 T 7 -172.6858707 -0.131572E-07 0.148E-03 2.06 6.0 T 8 -172.6858708 -0.463126E-07 0.588E-04 2.06 15.1 T 9 -172.6858708 -0.454219E-08 0.246E-04 2.06 36.1 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.113 sec * total energy : -170.6592351 Eh change -0.2517471E-03 Eh gradient norm : 0.0044628 Eh/α predicted -0.1921901E-03 ( -23.66%) displ. norm : 0.2928497 α lambda -0.2415893E-03 maximum displ.: 0.0972858 α in ANC's #9, #7, #13, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -172.6882475 -0.172688E+03 0.327E-02 2.06 0.0 T 2 -172.6882374 0.101190E-04 0.415E-02 2.07 1.0 T 3 -172.6882533 -0.159478E-04 0.169E-02 2.07 1.0 T 4 -172.6882534 -0.130006E-06 0.158E-02 2.07 1.0 T 5 -172.6882544 -0.993944E-06 0.435E-03 2.07 2.0 T 6 -172.6882547 -0.283145E-06 0.144E-03 2.07 6.2 T 7 -172.6882547 -0.182725E-07 0.104E-03 2.07 8.5 T 8 -172.6882548 -0.193075E-07 0.467E-04 2.07 19.0 T 9 -172.6882548 -0.308759E-08 0.158E-04 2.07 56.3 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.113 sec * total energy : -170.6594190 Eh change -0.1838867E-03 Eh gradient norm : 0.0045824 Eh/α predicted -0.1311549E-03 ( -28.68%) displ. norm : 0.3438651 α lambda -0.2439628E-03 maximum displ.: 0.1257305 α in ANC's #9, #7, #10, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -172.6899414 -0.172690E+03 0.312E-02 2.07 0.0 T 2 -172.6899390 0.240409E-05 0.340E-02 2.07 1.0 T 3 -172.6899437 -0.469654E-05 0.176E-02 2.07 1.0 T 4 -172.6899440 -0.338374E-06 0.619E-03 2.07 1.4 T 5 -172.6899446 -0.595397E-06 0.289E-03 2.07 3.1 T 6 -172.6899447 -0.565390E-07 0.767E-04 2.07 11.6 T 7 -172.6899447 0.100095E-07 0.965E-04 2.07 9.2 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.113 sec * total energy : -170.6596106 Eh change -0.1915981E-03 Eh gradient norm : 0.0045988 Eh/α predicted -0.1364061E-03 ( -28.81%) displ. norm : 0.3947374 α lambda -0.2520360E-03 maximum displ.: 0.1519337 α in ANC's #9, #7, #10, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -172.6904715 -0.172690E+03 0.299E-02 2.07 0.0 T 2 -172.6904703 0.115816E-05 0.293E-02 2.07 1.0 T 3 -172.6904723 -0.196212E-05 0.211E-02 2.07 1.0 T 4 -172.6904736 -0.126191E-05 0.671E-03 2.07 1.3 T 5 -172.6904740 -0.398486E-06 0.263E-03 2.07 3.4 T 6 -172.6904740 -0.583566E-07 0.768E-04 2.07 11.6 T 7 -172.6904740 0.494143E-08 0.982E-04 2.07 9.0 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.113 sec * total energy : -170.6598115 Eh change -0.2009178E-03 Eh gradient norm : 0.0039549 Eh/α predicted -0.1456549E-03 ( -27.51%) displ. norm : 0.4342243 α lambda -0.2522377E-03 maximum displ.: 0.1699475 α in ANC's #9, #10, #7, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -172.6896661 -0.172690E+03 0.299E-02 2.07 0.0 T 2 -172.6896621 0.395435E-05 0.305E-02 2.06 1.0 T 3 -172.6896671 -0.498605E-05 0.220E-02 2.06 1.0 T 4 -172.6896687 -0.162311E-05 0.106E-02 2.07 1.0 T 5 -172.6896699 -0.117757E-05 0.269E-03 2.07 3.3 T 6 -172.6896700 -0.534638E-07 0.117E-03 2.07 7.6 T 7 -172.6896700 -0.736435E-09 0.831E-04 2.06 10.7 T 8 -172.6896700 -0.172123E-07 0.319E-04 2.07 27.8 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.113 sec * total energy : -170.6600098 Eh change -0.1982440E-03 Eh gradient norm : 0.0033854 Eh/α predicted -0.1499013E-03 ( -24.39%) displ. norm : 0.4201936 α lambda -0.2325706E-03 maximum displ.: 0.1624461 α in ANC's #9, #6, #10, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -172.6891179 -0.172689E+03 0.293E-02 2.07 0.0 T 2 -172.6891119 0.597191E-05 0.352E-02 2.06 1.0 T 3 -172.6891215 -0.955209E-05 0.170E-02 2.06 1.0 T 4 -172.6891218 -0.329170E-06 0.144E-02 2.06 1.0 T 5 -172.6891227 -0.874926E-06 0.311E-03 2.06 2.9 T 6 -172.6891228 -0.974137E-07 0.152E-03 2.06 5.8 T 7 -172.6891228 -0.340538E-07 0.806E-04 2.06 11.0 T 8 -172.6891228 -0.809266E-08 0.439E-04 2.06 20.2 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.113 sec * total energy : -170.6601945 Eh change -0.1847332E-03 Eh gradient norm : 0.0041891 Eh/α predicted -0.1368181E-03 ( -25.94%) displ. norm : 0.4583939 α lambda -0.2436547E-03 maximum displ.: 0.1753419 α in ANC's #6, #9, #7, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -172.6879054 -0.172688E+03 0.330E-02 2.06 0.0 T 2 -172.6879007 0.472444E-05 0.409E-02 2.06 1.0 T 3 -172.6879089 -0.821900E-05 0.166E-02 2.06 1.0 T 4 -172.6879094 -0.483841E-06 0.439E-03 2.06 2.0 T 5 -172.6879096 -0.215899E-06 0.327E-03 2.06 2.7 T 6 -172.6879096 -0.479770E-07 0.732E-04 2.06 12.1 T 7 -172.6879096 -0.307617E-08 0.769E-04 2.06 11.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.113 sec * total energy : -170.6603890 Eh change -0.1945396E-03 Eh gradient norm : 0.0045350 Eh/α predicted -0.1474286E-03 ( -24.22%) displ. norm : 0.4730597 α lambda -0.2311348E-03 maximum displ.: 0.1889284 α in ANC's #6, #7, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -172.6882365 -0.172688E+03 0.347E-02 2.06 0.0 T 2 -172.6882307 0.584038E-05 0.444E-02 2.06 1.0 T 3 -172.6882406 -0.996737E-05 0.176E-02 2.06 1.0 T 4 -172.6882405 0.159764E-06 0.979E-03 2.06 1.0 T 5 -172.6882414 -0.878202E-06 0.268E-03 2.06 3.3 T 6 -172.6882414 -0.590709E-07 0.732E-04 2.06 12.1 T 7 -172.6882414 0.174433E-08 0.675E-04 2.06 13.1 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.113 sec * total energy : -170.6605578 Eh change -0.1687913E-03 Eh gradient norm : 0.0042142 Eh/α predicted -0.1414349E-03 ( -16.21%) displ. norm : 0.4327142 α lambda -0.1765882E-03 maximum displ.: 0.1772777 α in ANC's #6, #7, #9, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -172.6878533 -0.172688E+03 0.306E-02 2.06 0.0 T 2 -172.6878376 0.156828E-04 0.448E-02 2.06 1.0 T 3 -172.6878592 -0.215952E-04 0.160E-02 2.06 1.0 T 4 -172.6878560 0.315618E-05 0.134E-02 2.06 1.0 T 5 -172.6878596 -0.362376E-05 0.362E-03 2.06 2.4 T 6 -172.6878598 -0.151885E-06 0.104E-03 2.06 8.6 T 7 -172.6878598 -0.670951E-09 0.652E-04 2.06 13.6 T 8 -172.6878598 -0.214762E-07 0.378E-04 2.06 23.5 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.113 sec * total energy : -170.6606975 Eh change -0.1396969E-03 Eh gradient norm : 0.0032877 Eh/α predicted -0.1048282E-03 ( -24.96%) displ. norm : 0.4676965 α lambda -0.1842774E-03 maximum displ.: 0.1997273 α in ANC's #6, #7, #9, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -172.6891119 -0.172689E+03 0.322E-02 2.06 0.0 T 2 -172.6890919 0.200217E-04 0.484E-02 2.07 1.0 T 3 -172.6891188 -0.269888E-04 0.167E-02 2.07 1.0 T 4 -172.6891147 0.410891E-05 0.138E-02 2.07 1.0 T 5 -172.6891193 -0.459599E-05 0.357E-03 2.07 2.5 T 6 -172.6891195 -0.147956E-06 0.111E-03 2.07 8.0 T 7 -172.6891195 -0.636706E-08 0.644E-04 2.07 13.8 T 8 -172.6891195 -0.144450E-07 0.406E-04 2.07 21.9 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.113 sec * total energy : -170.6608485 Eh change -0.1510127E-03 Eh gradient norm : 0.0033841 Eh/α predicted -0.1122963E-03 ( -25.64%) displ. norm : 0.4925679 α lambda -0.1977081E-03 maximum displ.: 0.2147618 α in ANC's #6, #7, #9, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -172.6896738 -0.172690E+03 0.331E-02 2.07 0.0 T 2 -172.6896517 0.221255E-04 0.485E-02 2.07 1.0 T 3 -172.6896816 -0.299073E-04 0.179E-02 2.07 1.0 T 4 -172.6896778 0.378683E-05 0.158E-02 2.07 1.0 T 5 -172.6896822 -0.436932E-05 0.478E-03 2.07 1.9 T 6 -172.6896824 -0.262504E-06 0.105E-03 2.07 8.4 T 7 -172.6896824 -0.977826E-08 0.744E-04 2.07 11.9 T 8 -172.6896824 -0.862440E-08 0.455E-04 2.07 19.5 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.113 sec * total energy : -170.6610166 Eh change -0.1680935E-03 Eh gradient norm : 0.0035570 Eh/α predicted -0.1228433E-03 ( -26.92%) displ. norm : 0.5542238 α lambda -0.2373738E-03 maximum displ.: 0.2481432 α in ANC's #6, #7, #10, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -172.6904363 -0.172690E+03 0.364E-02 2.07 0.0 T 2 -172.6904199 0.163826E-04 0.458E-02 2.08 1.0 T 3 -172.6904418 -0.218643E-04 0.224E-02 2.08 1.0 T 4 -172.6904399 0.183932E-05 0.176E-02 2.08 1.0 T 5 -172.6904434 -0.347309E-05 0.537E-03 2.08 1.7 T 6 -172.6904438 -0.382335E-06 0.118E-03 2.08 7.5 T 7 -172.6904438 -0.872342E-08 0.910E-04 2.08 9.7 T 8 -172.6904438 -0.727169E-08 0.376E-04 2.08 23.6 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.113 sec * total energy : -170.6612205 Eh change -0.2038089E-03 Eh gradient norm : 0.0039897 Eh/α predicted -0.1551455E-03 ( -23.88%) displ. norm : 0.6306690 α lambda -0.2634024E-03 maximum displ.: 0.2835545 α in ANC's #6, #7, #10, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -172.6893917 -0.172689E+03 0.401E-02 2.08 0.0 T 2 -172.6893834 0.827990E-05 0.388E-02 2.09 1.0 T 3 -172.6893910 -0.761179E-05 0.313E-02 2.08 1.0 T 4 -172.6893942 -0.317144E-05 0.170E-02 2.08 1.0 T 5 -172.6893971 -0.288413E-05 0.547E-03 2.08 1.6 T 6 -172.6893975 -0.383450E-06 0.131E-03 2.09 6.8 T 7 -172.6893975 -0.151332E-07 0.103E-03 2.09 8.6 T 8 -172.6893975 -0.892095E-08 0.275E-04 2.09 32.3 T 9 -172.6893975 -0.715119E-09 0.135E-04 2.09 65.6 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.113 sec * total energy : -170.6614461 Eh change -0.2256190E-03 Eh gradient norm : 0.0038411 Eh/α predicted -0.1840860E-03 ( -18.41%) displ. norm : 0.6490989 α lambda -0.2656875E-03 maximum displ.: 0.2936756 α in ANC's #6, #7, #10, ... * RMSD in coord.: 0.5726837 α energy gain -0.2205795E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.1680448985269225E-002 Lowest eigenvalues of input Hessian 0.010000 0.011676 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.011701 0.011768 0.011777 0.011834 0.011886 0.011963 0.011986 0.012019 0.012046 0.012353 Highest eigenvalues 2.144295 2.161091 2.173477 2.519270 2.529659 2.540668 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -172.6885163 -0.172689E+03 0.411E-02 2.09 0.0 T 2 -172.6885160 0.262500E-06 0.288E-02 2.10 1.0 T 3 -172.6885055 0.104780E-04 0.421E-02 2.09 1.0 T 4 -172.6885184 -0.129188E-04 0.102E-02 2.09 1.0 T 5 -172.6885197 -0.130667E-05 0.397E-03 2.09 2.2 T 6 -172.6885198 -0.102277E-06 0.138E-03 2.09 6.4 T 7 -172.6885199 -0.196710E-07 0.769E-04 2.09 11.5 T 8 -172.6885199 -0.380874E-08 0.522E-04 2.09 17.0 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.113 sec * total energy : -170.6616705 Eh change -0.2244302E-03 Eh gradient norm : 0.0037196 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0545530 α lambda -0.7606357E-04 maximum displ.: 0.0188221 α in ANC's #5, #50, #9, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -172.6893701 -0.172689E+03 0.918E-03 2.09 0.0 T 2 -172.6893688 0.133834E-05 0.139E-02 2.09 1.0 T 3 -172.6893709 -0.206880E-05 0.445E-03 2.09 2.0 T 4 -172.6893709 -0.314057E-08 0.401E-03 2.09 2.2 T 5 -172.6893709 -0.718667E-07 0.117E-03 2.09 7.6 T 6 -172.6893710 -0.121700E-07 0.522E-04 2.09 17.0 T 7 -172.6893710 -0.918362E-09 0.285E-04 2.09 31.1 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.113 sec * total energy : -170.6617343 Eh change -0.6383344E-04 Eh gradient norm : 0.0019855 Eh/α predicted -0.3816992E-04 ( -40.20%) displ. norm : 0.2766855 α lambda -0.1700960E-03 maximum displ.: 0.1086583 α in ANC's #5, #9, #50, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -172.6914329 -0.172691E+03 0.369E-02 2.10 0.0 T 2 -172.6914246 0.821522E-05 0.466E-02 2.09 1.0 T 3 -172.6914401 -0.154176E-04 0.194E-02 2.10 1.0 T 4 -172.6914405 -0.444219E-06 0.179E-02 2.09 1.0 T 5 -172.6914418 -0.124424E-05 0.431E-03 2.09 2.1 T 6 -172.6914419 -0.161666E-06 0.203E-03 2.09 4.4 T 7 -172.6914419 -0.144374E-07 0.109E-03 2.09 8.1 T 8 -172.6914419 -0.711810E-08 0.471E-04 2.09 18.9 T 9 -172.6914419 -0.123978E-08 0.162E-04 2.09 54.6 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.113 sec * total energy : -170.6618267 Eh change -0.9235056E-04 Eh gradient norm : 0.0048489 Eh/α predicted -0.8794353E-04 ( -4.77%) displ. norm : 0.1150185 α lambda -0.1140430E-03 maximum displ.: 0.0520227 α in ANC's #1, #5, #14, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -172.6912525 -0.172691E+03 0.184E-02 2.10 0.0 T 2 -172.6912477 0.473352E-05 0.286E-02 2.10 1.0 T 3 -172.6912563 -0.853439E-05 0.815E-03 2.10 1.1 T 4 -172.6912557 0.572492E-06 0.845E-03 2.10 1.0 T 5 -172.6912563 -0.626635E-06 0.377E-03 2.10 2.4 T 6 -172.6912565 -0.215682E-06 0.740E-04 2.10 12.0 T 7 -172.6912565 -0.469285E-08 0.627E-04 2.10 14.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.113 sec * total energy : -170.6618545 Eh change -0.2783280E-04 Eh gradient norm : 0.0048499 Eh/α predicted -0.5777607E-04 ( 107.58%) displ. norm : 0.0573421 α lambda -0.1013676E-03 maximum displ.: 0.0233343 α in ANC's #1, #5, #9, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -172.6910264 -0.172691E+03 0.924E-03 2.10 0.0 T 2 -172.6910245 0.187405E-05 0.161E-02 2.10 1.0 T 3 -172.6910274 -0.287817E-05 0.375E-03 2.10 2.4 T 4 -172.6910273 0.887944E-07 0.410E-03 2.10 2.2 T 5 -172.6910274 -0.109767E-06 0.127E-03 2.10 7.0 T 6 -172.6910274 -0.229322E-07 0.514E-04 2.10 17.3 T 7 -172.6910274 -0.271393E-08 0.325E-04 2.10 27.3 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.113 sec * total energy : -170.6619329 Eh change -0.7837435E-04 Eh gradient norm : 0.0023210 Eh/α predicted -0.5085229E-04 ( -35.12%) displ. norm : 0.2173822 α lambda -0.1452065E-03 maximum displ.: 0.1110597 α in ANC's #5, #9, #14, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -172.6901488 -0.172690E+03 0.180E-02 2.10 0.0 T 2 -172.6901466 0.212528E-05 0.204E-02 2.11 1.0 T 3 -172.6901499 -0.323274E-05 0.111E-02 2.10 1.0 T 4 -172.6901497 0.139378E-06 0.773E-03 2.10 1.1 T 5 -172.6901504 -0.642672E-06 0.158E-03 2.10 5.6 T 6 -172.6901504 -0.466710E-07 0.636E-04 2.10 14.0 T 7 -172.6901504 -0.136598E-08 0.607E-04 2.10 14.6 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.113 sec * total energy : -170.6620415 Eh change -0.1086307E-03 Eh gradient norm : 0.0023210 Eh/α predicted -0.7603565E-04 ( -30.01%) displ. norm : 0.3610709 α lambda -0.1469295E-03 maximum displ.: 0.1865487 α in ANC's #5, #9, #14, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -172.6888372 -0.172689E+03 0.273E-02 2.11 0.0 T 2 -172.6888367 0.527278E-06 0.219E-02 2.11 1.0 T 3 -172.6888365 0.229305E-06 0.207E-02 2.11 1.0 T 4 -172.6888383 -0.183643E-05 0.698E-03 2.11 1.3 T 5 -172.6888387 -0.356143E-06 0.172E-03 2.11 5.2 T 6 -172.6888387 -0.335466E-07 0.685E-04 2.11 13.0 T 7 -172.6888387 -0.341004E-09 0.710E-04 2.11 12.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.113 sec * total energy : -170.6621628 Eh change -0.1213091E-03 Eh gradient norm : 0.0045491 Eh/α predicted -0.8306290E-04 ( -31.53%) displ. norm : 0.5043718 α lambda -0.1945169E-03 maximum displ.: 0.2602099 α in ANC's #5, #9, #14, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -172.6872173 -0.172687E+03 0.375E-02 2.12 0.0 T 2 -172.6872176 -0.312003E-06 0.277E-02 2.12 1.0 T 3 -172.6872167 0.886572E-06 0.278E-02 2.12 1.0 T 4 -172.6872190 -0.231189E-05 0.609E-03 2.12 1.5 T 5 -172.6872194 -0.401762E-06 0.226E-03 2.12 3.9 T 6 -172.6872195 -0.414468E-07 0.745E-04 2.12 11.9 T 7 -172.6872195 -0.257992E-08 0.596E-04 2.12 14.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.113 sec * total energy : -170.6623339 Eh change -0.1710946E-03 Eh gradient norm : 0.0055721 Eh/α predicted -0.1220002E-03 ( -28.69%) displ. norm : 0.6088889 α lambda -0.2737753E-03 maximum displ.: 0.3161417 α in ANC's #5, #9, #14, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -172.6860590 -0.172686E+03 0.448E-02 2.13 0.0 T 2 -172.6860599 -0.872073E-06 0.320E-02 2.13 1.0 T 3 -172.6860583 0.158650E-05 0.335E-02 2.13 1.0 T 4 -172.6860616 -0.322953E-05 0.711E-03 2.13 1.2 T 5 -172.6860621 -0.507684E-06 0.258E-03 2.13 3.4 T 6 -172.6860621 -0.374626E-07 0.935E-04 2.13 9.5 T 7 -172.6860621 -0.779116E-08 0.481E-04 2.13 18.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.113 sec * total energy : -170.6625804 Eh change -0.2464884E-03 Eh gradient norm : 0.0050517 Eh/α predicted -0.1876395E-03 ( -23.87%) displ. norm : 0.6421655 α lambda -0.3722490E-03 maximum displ.: 0.3392327 α in ANC's #5, #9, #14, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -172.6872132 -0.172687E+03 0.473E-02 2.14 0.0 T 2 -172.6872135 -0.283655E-06 0.346E-02 2.14 1.0 T 3 -172.6872104 0.305819E-05 0.375E-02 2.14 1.0 T 4 -172.6872160 -0.558272E-05 0.991E-03 2.14 1.0 T 5 -172.6872166 -0.636146E-06 0.339E-03 2.14 2.6 T 6 -172.6872167 -0.689146E-07 0.182E-03 2.14 4.9 T 7 -172.6872167 -0.422841E-07 0.917E-04 2.14 9.7 T 8 -172.6872167 -0.305761E-08 0.388E-04 2.14 22.8 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.113 sec * total energy : -170.6629013 Eh change -0.3208516E-03 Eh gradient norm : 0.0034181 Eh/α predicted -0.2628794E-03 ( -18.07%) displ. norm : 0.6607813 α lambda -0.3864698E-03 maximum displ.: 0.3531433 α in ANC's #5, #9, #14, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -172.6892273 -0.172689E+03 0.500E-02 2.15 0.0 T 2 -172.6892234 0.389197E-05 0.408E-02 2.15 1.0 T 3 -172.6892218 0.157524E-05 0.401E-02 2.15 1.0 T 4 -172.6892307 -0.888418E-05 0.167E-02 2.15 1.0 T 5 -172.6892319 -0.123567E-05 0.473E-03 2.15 1.9 T 6 -172.6892321 -0.205379E-06 0.165E-03 2.15 5.4 T 7 -172.6892322 -0.205965E-07 0.104E-03 2.15 8.5 T 8 -172.6892322 -0.113562E-07 0.383E-04 2.15 23.2 T 9 -172.6892322 -0.231472E-08 0.195E-04 2.15 45.6 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.113 sec * total energy : -170.6632325 Eh change -0.3312823E-03 Eh gradient norm : 0.0044253 Eh/α predicted -0.2776123E-03 ( -16.20%) displ. norm : 0.6829802 α lambda -0.3828263E-03 maximum displ.: 0.3669402 α in ANC's #5, #9, #14, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -172.6906398 -0.172691E+03 0.520E-02 2.16 0.0 T 2 -172.6906259 0.139430E-04 0.500E-02 2.17 1.0 T 3 -172.6906379 -0.120916E-04 0.390E-02 2.17 1.0 T 4 -172.6906433 -0.540067E-05 0.216E-02 2.17 1.0 T 5 -172.6906475 -0.419164E-05 0.549E-03 2.17 1.6 T 6 -172.6906479 -0.321938E-06 0.158E-03 2.17 5.6 T 7 -172.6906479 -0.158052E-07 0.109E-03 2.17 8.2 T 8 -172.6906479 -0.241730E-07 0.355E-04 2.17 25.0 T 9 -172.6906479 -0.143064E-08 0.201E-04 2.17 44.1 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.113 sec * total energy : -170.6635627 Eh change -0.3301758E-03 Eh gradient norm : 0.0054363 Eh/α predicted -0.2807033E-03 ( -14.98%) displ. norm : 0.6557309 α lambda -0.3845597E-03 maximum displ.: 0.3528498 α in ANC's #5, #9, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -172.6928812 -0.172693E+03 0.510E-02 2.17 0.0 T 2 -172.6928543 0.269187E-04 0.596E-02 2.18 1.0 T 3 -172.6928891 -0.348302E-04 0.330E-02 2.18 1.0 T 4 -172.6928850 0.407912E-05 0.231E-02 2.18 1.0 T 5 -172.6928934 -0.838839E-05 0.694E-03 2.18 1.3 T 6 -172.6928940 -0.554600E-06 0.139E-03 2.18 6.4 T 7 -172.6928940 0.152440E-08 0.109E-03 2.18 8.2 T 8 -172.6928940 -0.345544E-07 0.359E-04 2.18 24.7 T 9 -172.6928940 -0.870017E-09 0.226E-04 2.18 39.2 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.113 sec * total energy : -170.6638813 Eh change -0.3185991E-03 Eh gradient norm : 0.0053942 Eh/α predicted -0.2749574E-03 ( -13.70%) displ. norm : 0.6755457 α lambda -0.3435520E-03 maximum displ.: 0.3686026 α in ANC's #5, #9, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -172.6894442 -0.172689E+03 0.514E-02 2.19 0.0 T 2 -172.6894173 0.268798E-04 0.569E-02 2.19 1.0 T 3 -172.6894509 -0.336088E-04 0.359E-02 2.19 1.0 T 4 -172.6894447 0.623808E-05 0.238E-02 2.19 1.0 T 5 -172.6894569 -0.122046E-04 0.690E-03 2.19 1.3 T 6 -172.6894575 -0.648978E-06 0.147E-03 2.19 6.0 T 7 -172.6894575 -0.600036E-08 0.106E-03 2.19 8.4 T 8 -172.6894576 -0.214821E-07 0.408E-04 2.19 21.8 T 9 -172.6894576 -0.129890E-08 0.247E-04 2.19 35.9 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.113 sec * total energy : -170.6641464 Eh change -0.2650274E-03 Eh gradient norm : 0.0047018 Eh/α predicted -0.2501731E-03 ( -5.60%) displ. norm : 0.5619931 α lambda -0.4464580E-03 maximum displ.: 0.2535239 α in ANC's #5, #9, #25, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -172.6989697 -0.172699E+03 0.560E-02 2.18 0.0 T 2 -172.6989212 0.484839E-04 0.863E-02 2.19 1.0 T 3 -172.6989963 -0.750698E-04 0.278E-02 2.19 1.0 T 4 -172.6989877 0.858072E-05 0.231E-02 2.19 1.0 T 5 -172.6989970 -0.929276E-05 0.103E-02 2.19 1.0 T 6 -172.6989980 -0.106616E-05 0.173E-03 2.19 5.1 T 7 -172.6989980 0.270847E-07 0.161E-03 2.19 5.5 T 8 -172.6989981 -0.591341E-07 0.544E-04 2.19 16.3 T 9 -172.6989981 -0.187242E-09 0.340E-04 2.19 26.1 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.113 sec * total energy : -170.6642863 Eh change -0.1399679E-03 Eh gradient norm : 0.0091556 Eh/α predicted -0.2937338E-03 ( 109.86%) displ. norm : 0.4079253 α lambda -0.3085026E-03 maximum displ.: 0.2250415 α in ANC's #5, #9, #14, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -172.6912112 -0.172691E+03 0.321E-02 2.20 0.0 T 2 -172.6912108 0.480429E-06 0.237E-02 2.20 1.0 T 3 -172.6912087 0.204583E-05 0.258E-02 2.20 1.0 T 4 -172.6912142 -0.550866E-05 0.120E-02 2.20 1.0 T 5 -172.6912152 -0.947008E-06 0.276E-03 2.20 3.2 T 6 -172.6912153 -0.104563E-06 0.117E-03 2.20 7.6 T 7 -172.6912153 -0.110173E-07 0.842E-04 2.20 10.5 T 8 -172.6912153 -0.137659E-07 0.312E-04 2.20 28.4 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.113 sec * total energy : -170.6644959 Eh change -0.2095542E-03 Eh gradient norm : 0.0049924 Eh/α predicted -0.1799206E-03 ( -14.14%) displ. norm : 0.2776528 α lambda -0.1616219E-03 maximum displ.: 0.1577606 α in ANC's #5, #9, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -172.6894160 -0.172689E+03 0.223E-02 2.20 0.0 T 2 -172.6894161 -0.447538E-07 0.210E-02 2.20 1.0 T 3 -172.6894172 -0.118865E-05 0.145E-02 2.20 1.0 T 4 -172.6894176 -0.332670E-06 0.662E-03 2.20 1.3 T 5 -172.6894179 -0.269601E-06 0.215E-03 2.20 4.1 T 6 -172.6894179 -0.304376E-07 0.866E-04 2.20 10.2 T 7 -172.6894179 -0.992168E-08 0.613E-04 2.20 14.5 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.113 sec * total energy : -170.6646198 Eh change -0.1239248E-03 Eh gradient norm : 0.0034503 Eh/α predicted -0.8704420E-04 ( -29.76%) displ. norm : 0.4014070 α lambda -0.1972928E-03 maximum displ.: 0.2172249 α in ANC's #5, #9, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -172.6882117 -0.172688E+03 0.322E-02 2.20 0.0 T 2 -172.6882118 -0.774938E-07 0.277E-02 2.21 1.0 T 3 -172.6882123 -0.521407E-06 0.253E-02 2.21 1.0 T 4 -172.6882138 -0.152061E-05 0.968E-03 2.21 1.0 T 5 -172.6882145 -0.734124E-06 0.344E-03 2.21 2.6 T 6 -172.6882146 -0.973615E-07 0.138E-03 2.21 6.4 T 7 -172.6882147 -0.314357E-07 0.727E-04 2.21 12.2 T 8 -172.6882147 -0.379814E-08 0.322E-04 2.21 27.6 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.113 sec * total energy : -170.6647657 Eh change -0.1458658E-03 Eh gradient norm : 0.0035395 Eh/α predicted -0.1145469E-03 ( -21.47%) displ. norm : 0.3394580 α lambda -0.1662387E-03 maximum displ.: 0.1631453 α in ANC's #5, #2, #9, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -172.6908023 -0.172691E+03 0.298E-02 2.21 0.0 T 2 -172.6908024 -0.587889E-07 0.275E-02 2.21 1.0 T 3 -172.6908037 -0.128923E-05 0.201E-02 2.21 1.0 T 4 -172.6908043 -0.669573E-06 0.663E-03 2.21 1.3 T 5 -172.6908047 -0.369878E-06 0.278E-03 2.21 3.2 T 6 -172.6908048 -0.518267E-07 0.937E-04 2.21 9.5 T 7 -172.6908048 -0.718524E-08 0.954E-04 2.21 9.3 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.113 sec * total energy : -170.6648766 Eh change -0.1109828E-03 Eh gradient norm : 0.0039951 Eh/α predicted -0.9269818E-04 ( -16.48%) displ. norm : 0.4659945 α lambda -0.1355709E-03 maximum displ.: 0.2523794 α in ANC's #5, #9, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -172.6890369 -0.172689E+03 0.356E-02 2.21 0.0 T 2 -172.6890313 0.562525E-05 0.342E-02 2.21 1.0 T 3 -172.6890365 -0.522848E-05 0.285E-02 2.21 1.0 T 4 -172.6890364 0.999542E-07 0.130E-02 2.21 1.0 T 5 -172.6890411 -0.464426E-05 0.384E-03 2.21 2.3 T 6 -172.6890413 -0.193393E-06 0.878E-04 2.21 10.1 T 7 -172.6890413 0.588614E-09 0.798E-04 2.21 11.1 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.113 sec * total energy : -170.6649636 Eh change -0.8698792E-04 Eh gradient norm : 0.0046990 Eh/α predicted -0.8250964E-04 ( -5.15%) displ. norm : 0.2857836 α lambda -0.1621483E-03 maximum displ.: 0.1254786 α in ANC's #5, #2, #30, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -172.6930647 -0.172693E+03 0.240E-02 2.21 0.0 T 2 -172.6930657 -0.998579E-06 0.169E-02 2.21 1.0 T 3 -172.6930635 0.218660E-05 0.228E-02 2.21 1.0 T 4 -172.6930664 -0.294506E-05 0.390E-03 2.21 2.3 T 5 -172.6930667 -0.316917E-06 0.157E-03 2.21 5.7 T 6 -172.6930668 -0.178019E-07 0.967E-04 2.21 9.2 T 7 -172.6930668 -0.744600E-08 0.410E-04 2.21 21.7 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.113 sec * total energy : -170.6650794 Eh change -0.1157862E-03 Eh gradient norm : 0.0038247 Eh/α predicted -0.8769971E-04 ( -24.26%) displ. norm : 0.3658631 α lambda -0.1588370E-03 maximum displ.: 0.1847256 α in ANC's #5, #2, #30, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -172.6943183 -0.172694E+03 0.284E-02 2.21 0.0 T 2 -172.6943179 0.361944E-06 0.201E-02 2.21 1.0 T 3 -172.6943118 0.607577E-05 0.278E-02 2.21 1.0 T 4 -172.6943196 -0.776938E-05 0.681E-03 2.21 1.3 T 5 -172.6943204 -0.791558E-06 0.197E-03 2.21 4.5 T 6 -172.6943205 -0.741507E-07 0.852E-04 2.21 10.4 T 7 -172.6943204 0.181156E-07 0.797E-04 2.21 11.1 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.113 sec * total energy : -170.6651990 Eh change -0.1195876E-03 Eh gradient norm : 0.0037815 Eh/α predicted -0.9005431E-04 ( -24.70%) displ. norm : 0.3886573 α lambda -0.1520381E-03 maximum displ.: 0.1909809 α in ANC's #5, #2, #30, ... * RMSD in coord.: 0.7026111 α energy gain -0.3752937E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.2069330022913993E-002 Lowest eigenvalues of input Hessian 0.010000 0.012064 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.012083 0.012161 0.012168 0.012225 0.012275 0.012315 0.012360 0.012388 0.012452 0.012672 Highest eigenvalues 2.142036 2.168719 2.174303 2.525137 2.525935 2.540831 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -172.6936434 -0.172694E+03 0.304E-02 2.22 0.0 T 2 -172.6936437 -0.355005E-06 0.219E-02 2.21 1.0 T 3 -172.6936415 0.218361E-05 0.265E-02 2.22 1.0 T 4 -172.6936448 -0.326338E-05 0.335E-03 2.22 2.7 T 5 -172.6936451 -0.299408E-06 0.337E-03 2.22 2.6 T 6 -172.6936452 -0.777512E-07 0.657E-04 2.22 13.5 T 7 -172.6936452 0.997318E-09 0.556E-04 2.22 16.0 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.113 sec * total energy : -170.6653116 Eh change -0.1126179E-03 Eh gradient norm : 0.0038129 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0511376 α lambda -0.6484879E-04 maximum displ.: 0.0166575 α in ANC's #12, #19, #17, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -172.6934390 -0.172693E+03 0.915E-03 2.22 0.0 T 2 -172.6934386 0.330932E-06 0.124E-02 2.22 1.0 T 3 -172.6934400 -0.138082E-05 0.484E-03 2.22 1.8 T 4 -172.6934399 0.792664E-07 0.361E-03 2.22 2.5 T 5 -172.6934401 -0.147122E-06 0.187E-03 2.22 4.8 T 6 -172.6934401 -0.307061E-07 0.400E-04 2.22 22.2 T 7 -172.6934401 -0.125087E-08 0.398E-04 2.22 22.3 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.113 sec * total energy : -170.6653607 Eh change -0.4907362E-04 Eh gradient norm : 0.0020513 Eh/α predicted -0.3263769E-04 ( -33.49%) displ. norm : 0.1866879 α lambda -0.1669730E-03 maximum displ.: 0.0671023 α in ANC's #12, #19, #17, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -172.6925458 -0.172693E+03 0.253E-02 2.21 0.0 T 2 -172.6925454 0.426046E-06 0.292E-02 2.21 1.0 T 3 -172.6925497 -0.431038E-05 0.150E-02 2.21 1.0 T 4 -172.6925500 -0.269857E-06 0.895E-03 2.21 1.0 T 5 -172.6925504 -0.451201E-06 0.332E-03 2.21 2.7 T 6 -172.6925505 -0.766152E-07 0.135E-03 2.21 6.6 T 7 -172.6925505 -0.292511E-07 0.104E-03 2.21 8.6 T 8 -172.6925505 -0.802100E-08 0.360E-04 2.21 24.6 T 9 -172.6925505 -0.155620E-08 0.188E-04 2.21 47.1 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.113 sec * total energy : -170.6654161 Eh change -0.5537880E-04 Eh gradient norm : 0.0048619 Eh/α predicted -0.8639662E-04 ( 56.01%) displ. norm : 0.0693879 α lambda -0.8192309E-04 maximum displ.: 0.0286152 α in ANC's #12, #1, #19, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -172.6923934 -0.172692E+03 0.960E-03 2.21 0.0 T 2 -172.6923929 0.566632E-06 0.118E-02 2.21 1.0 T 3 -172.6923945 -0.163520E-05 0.574E-03 2.21 1.5 T 4 -172.6923942 0.303143E-06 0.452E-03 2.21 2.0 T 5 -172.6923946 -0.374405E-06 0.223E-03 2.21 4.0 T 6 -172.6923946 -0.667139E-07 0.437E-04 2.21 20.3 T 7 -172.6923946 -0.971141E-09 0.378E-04 2.21 23.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.113 sec * total energy : -170.6654719 Eh change -0.5586087E-04 Eh gradient norm : 0.0034246 Eh/α predicted -0.4116996E-04 ( -26.30%) displ. norm : 0.1187039 α lambda -0.6911005E-04 maximum displ.: 0.0567893 α in ANC's #12, #3, #19, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -172.6924308 -0.172692E+03 0.115E-02 2.21 0.0 T 2 -172.6924304 0.333003E-06 0.103E-02 2.21 1.0 T 3 -172.6924308 -0.375096E-06 0.106E-02 2.21 1.0 T 4 -172.6924309 -0.796167E-07 0.475E-03 2.21 1.9 T 5 -172.6924316 -0.737673E-06 0.169E-03 2.21 5.3 T 6 -172.6924317 -0.363493E-07 0.497E-04 2.21 17.9 T 7 -172.6924317 -0.289464E-08 0.285E-04 2.21 31.1 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.113 sec * total energy : -170.6655272 Eh change -0.5529238E-04 Eh gradient norm : 0.0020834 Eh/α predicted -0.3504483E-04 ( -36.62%) displ. norm : 0.2936772 α lambda -0.1210850E-03 maximum displ.: 0.1430417 α in ANC's #12, #3, #19, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -172.6921314 -0.172692E+03 0.260E-02 2.21 0.0 T 2 -172.6921296 0.183234E-05 0.225E-02 2.20 1.0 T 3 -172.6921297 -0.118635E-06 0.247E-02 2.20 1.0 T 4 -172.6921314 -0.172505E-05 0.927E-03 2.21 1.0 T 5 -172.6921342 -0.275151E-05 0.278E-03 2.21 3.2 T 6 -172.6921343 -0.159341E-06 0.784E-04 2.20 11.3 T 7 -172.6921343 -0.179287E-08 0.544E-04 2.20 16.3 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.113 sec * total energy : -170.6656160 Eh change -0.8876199E-04 Eh gradient norm : 0.0028295 Eh/α predicted -0.6576482E-04 ( -25.91%) displ. norm : 0.3256276 α lambda -0.1034927E-03 maximum displ.: 0.1621700 α in ANC's #12, #3, #16, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -172.6918050 -0.172692E+03 0.276E-02 2.20 0.0 T 2 -172.6918032 0.184967E-05 0.238E-02 2.20 1.0 T 3 -172.6918032 -0.750444E-08 0.252E-02 2.20 1.0 T 4 -172.6918058 -0.267101E-05 0.848E-03 2.20 1.0 T 5 -172.6918076 -0.176779E-05 0.324E-03 2.20 2.7 T 6 -172.6918077 -0.132119E-06 0.660E-04 2.20 13.4 T 7 -172.6918077 0.608586E-08 0.638E-04 2.20 13.9 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.113 sec * total energy : -170.6656964 Eh change -0.8040130E-04 Eh gradient norm : 0.0037823 Eh/α predicted -0.5723414E-04 ( -28.81%) displ. norm : 0.3854891 α lambda -0.1252056E-03 maximum displ.: 0.1951498 α in ANC's #12, #3, #16, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -172.6919155 -0.172692E+03 0.318E-02 2.19 0.0 T 2 -172.6919142 0.137240E-05 0.264E-02 2.19 1.0 T 3 -172.6919135 0.667351E-06 0.279E-02 2.19 1.0 T 4 -172.6919177 -0.421306E-05 0.905E-03 2.19 1.0 T 5 -172.6919189 -0.115358E-05 0.454E-03 2.19 2.0 T 6 -172.6919190 -0.157544E-06 0.653E-04 2.19 13.6 T 7 -172.6919190 0.915560E-08 0.769E-04 2.19 11.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.113 sec * total energy : -170.6657939 Eh change -0.9749457E-04 Eh gradient norm : 0.0039010 Eh/α predicted -0.7190650E-04 ( -26.25%) displ. norm : 0.3755057 α lambda -0.1351705E-03 maximum displ.: 0.1894109 α in ANC's #12, #3, #16, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -172.6927458 -0.172693E+03 0.309E-02 2.18 0.0 T 2 -172.6927457 0.389812E-07 0.246E-02 2.18 1.0 T 3 -172.6927452 0.543131E-06 0.249E-02 2.18 1.0 T 4 -172.6927479 -0.269244E-05 0.824E-03 2.18 1.1 T 5 -172.6927486 -0.764958E-06 0.467E-03 2.18 1.9 T 6 -172.6927488 -0.144379E-06 0.617E-04 2.18 14.4 T 7 -172.6927488 0.463973E-08 0.790E-04 2.18 11.2 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.113 sec * total energy : -170.6658977 Eh change -0.1037604E-03 Eh gradient norm : 0.0032689 Eh/α predicted -0.7711612E-04 ( -25.68%) displ. norm : 0.3616920 α lambda -0.1225007E-03 maximum displ.: 0.1786460 α in ANC's #12, #3, #16, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -172.6931082 -0.172693E+03 0.297E-02 2.18 0.0 T 2 -172.6931086 -0.440994E-06 0.222E-02 2.17 1.0 T 3 -172.6931076 0.993299E-06 0.241E-02 2.18 1.0 T 4 -172.6931096 -0.196471E-05 0.453E-03 2.18 2.0 T 5 -172.6931101 -0.446207E-06 0.296E-03 2.18 3.0 T 6 -172.6931101 -0.589419E-07 0.699E-04 2.17 12.7 T 7 -172.6931101 0.666915E-09 0.781E-04 2.18 11.4 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.113 sec * total energy : -170.6659888 Eh change -0.9118268E-04 Eh gradient norm : 0.0026885 Eh/α predicted -0.6927885E-04 ( -24.02%) displ. norm : 0.3160798 α lambda -0.9136851E-04 maximum displ.: 0.1499232 α in ANC's #12, #3, #16, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -172.6930628 -0.172693E+03 0.261E-02 2.17 0.0 T 2 -172.6930631 -0.300046E-06 0.185E-02 2.17 1.0 T 3 -172.6930617 0.146023E-05 0.230E-02 2.17 1.0 T 4 -172.6930637 -0.208070E-05 0.368E-03 2.17 2.4 T 5 -172.6930639 -0.168919E-06 0.169E-03 2.17 5.2 T 6 -172.6930639 -0.186045E-07 0.497E-04 2.17 17.9 T 7 -172.6930639 0.393294E-08 0.643E-04 2.17 13.8 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.113 sec * total energy : -170.6660551 Eh change -0.6623964E-04 Eh gradient norm : 0.0023729 Eh/α predicted -0.5024880E-04 ( -24.14%) displ. norm : 0.2508480 α lambda -0.6219010E-04 maximum displ.: 0.1155747 α in ANC's #3, #12, #16, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -172.6927947 -0.172693E+03 0.204E-02 2.17 0.0 T 2 -172.6927948 -0.368795E-07 0.136E-02 2.17 1.0 T 3 -172.6927911 0.369788E-05 0.207E-02 2.17 1.0 T 4 -172.6927953 -0.419657E-05 0.350E-03 2.17 2.5 T 5 -172.6927955 -0.215897E-06 0.134E-03 2.17 6.6 T 6 -172.6927955 -0.739144E-07 0.524E-04 2.17 16.9 T 7 -172.6927955 -0.114767E-08 0.434E-04 2.17 20.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.113 sec * total energy : -170.6661005 Eh change -0.4538718E-04 Eh gradient norm : 0.0019233 Eh/α predicted -0.3305826E-04 ( -27.16%) displ. norm : 0.2960875 α lambda -0.5113681E-04 maximum displ.: 0.1506642 α in ANC's #3, #12, #6, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -172.6934126 -0.172693E+03 0.248E-02 2.17 0.0 T 2 -172.6934114 0.116606E-05 0.206E-02 2.17 1.0 T 3 -172.6934111 0.310737E-06 0.215E-02 2.17 1.0 T 4 -172.6934137 -0.259298E-05 0.614E-03 2.17 1.4 T 5 -172.6934145 -0.820308E-06 0.257E-03 2.17 3.4 T 6 -172.6934147 -0.176063E-06 0.643E-04 2.17 13.8 T 7 -172.6934147 0.595992E-08 0.610E-04 2.17 14.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.113 sec * total energy : -170.6661470 Eh change -0.4652142E-04 Eh gradient norm : 0.0021296 Eh/α predicted -0.2656498E-04 ( -42.90%) displ. norm : 0.1492316 α lambda -0.3555387E-04 maximum displ.: 0.0771512 α in ANC's #3, #12, #6, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -172.6920799 -0.172692E+03 0.118E-02 2.17 0.0 T 2 -172.6920801 -0.112803E-06 0.867E-03 2.17 1.0 T 3 -172.6920799 0.168078E-06 0.941E-03 2.17 1.0 T 4 -172.6920802 -0.323072E-06 0.188E-03 2.17 4.7 T 5 -172.6920803 -0.707482E-07 0.137E-03 2.17 6.5 T 6 -172.6920803 -0.133585E-07 0.243E-04 2.17 36.5 T 7 -172.6920803 -0.897273E-10 0.245E-04 2.17 36.2 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.113 sec * total energy : -170.6661745 Eh change -0.2754270E-04 Eh gradient norm : 0.0023176 Eh/α predicted -0.1817392E-04 ( -34.02%) displ. norm : 0.2906219 α lambda -0.1216083E-03 maximum displ.: 0.1238965 α in ANC's #3, #6, #26, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -172.6952349 -0.172695E+03 0.275E-02 2.17 0.0 T 2 -172.6952313 0.364724E-05 0.336E-02 2.17 1.0 T 3 -172.6952385 -0.721020E-05 0.157E-02 2.17 1.0 T 4 -172.6952381 0.314089E-06 0.112E-02 2.17 1.0 T 5 -172.6952392 -0.100776E-05 0.376E-03 2.17 2.4 T 6 -172.6952393 -0.181474E-06 0.794E-04 2.17 11.2 T 7 -172.6952393 0.308350E-08 0.916E-04 2.17 9.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.113 sec * total energy : -170.6662328 Eh change -0.5831688E-04 Eh gradient norm : 0.0037159 Eh/α predicted -0.6594069E-04 ( 13.07%) displ. norm : 0.2116439 α lambda -0.5577035E-04 maximum displ.: 0.1153517 α in ANC's #3, #6, #12, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -172.6931811 -0.172693E+03 0.168E-02 2.17 0.0 T 2 -172.6931807 0.350384E-06 0.169E-02 2.17 1.0 T 3 -172.6931813 -0.596995E-06 0.111E-02 2.17 1.0 T 4 -172.6931815 -0.207501E-06 0.397E-03 2.17 2.2 T 5 -172.6931817 -0.125486E-06 0.107E-03 2.17 8.3 T 6 -172.6931817 -0.130665E-07 0.404E-04 2.17 22.0 T 7 -172.6931817 -0.872916E-09 0.311E-04 2.17 28.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.113 sec * total energy : -170.6662774 Eh change -0.4455322E-04 Eh gradient norm : 0.0029191 Eh/α predicted -0.2913467E-04 ( -34.61%) displ. norm : 0.2671902 α lambda -0.8281542E-04 maximum displ.: 0.1498065 α in ANC's #3, #6, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -172.6910188 -0.172691E+03 0.228E-02 2.17 0.0 T 2 -172.6910174 0.144205E-05 0.283E-02 2.17 1.0 T 3 -172.6910200 -0.265127E-05 0.121E-02 2.17 1.0 T 4 -172.6910200 0.781620E-07 0.642E-03 2.17 1.4 T 5 -172.6910203 -0.338286E-06 0.210E-03 2.17 4.2 T 6 -172.6910204 -0.578020E-07 0.681E-04 2.17 13.0 T 7 -172.6910204 -0.324280E-08 0.435E-04 2.17 20.4 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.113 sec * total energy : -170.6663392 Eh change -0.6185479E-04 Eh gradient norm : 0.0028201 Eh/α predicted -0.4436445E-04 ( -28.28%) displ. norm : 0.2580120 α lambda -0.6881756E-04 maximum displ.: 0.1432812 α in ANC's #3, #6, #8, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -172.6907357 -0.172691E+03 0.235E-02 2.17 0.0 T 2 -172.6907331 0.259709E-05 0.333E-02 2.17 1.0 T 3 -172.6907375 -0.435029E-05 0.111E-02 2.17 1.0 T 4 -172.6907373 0.219894E-06 0.693E-03 2.17 1.3 T 5 -172.6907377 -0.389376E-06 0.246E-03 2.17 3.6 T 6 -172.6907377 -0.817715E-07 0.760E-04 2.17 11.7 T 7 -172.6907377 -0.520163E-08 0.484E-04 2.17 18.3 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.113 sec * total energy : -170.6663898 Eh change -0.5059892E-04 Eh gradient norm : 0.0030135 Eh/α predicted -0.3669990E-04 ( -27.47%) displ. norm : 0.2408855 α lambda -0.5154677E-04 maximum displ.: 0.1373920 α in ANC's #3, #6, #8, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -172.6913852 -0.172691E+03 0.208E-02 2.17 0.0 T 2 -172.6913829 0.230836E-05 0.293E-02 2.17 1.0 T 3 -172.6913865 -0.358855E-05 0.101E-02 2.17 1.0 T 4 -172.6913863 0.150306E-06 0.636E-03 2.17 1.4 T 5 -172.6913866 -0.306127E-06 0.173E-03 2.17 5.1 T 6 -172.6913867 -0.433755E-07 0.688E-04 2.17 12.9 T 7 -172.6913867 -0.538543E-08 0.431E-04 2.17 20.6 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.113 sec * total energy : -170.6664294 Eh change -0.3957435E-04 Eh gradient norm : 0.0024072 Eh/α predicted -0.2727327E-04 ( -31.08%) displ. norm : 0.2480758 α lambda -0.4788929E-04 maximum displ.: 0.1484340 α in ANC's #3, #6, #8, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -172.6924515 -0.172692E+03 0.195E-02 2.17 0.0 T 2 -172.6924496 0.195059E-05 0.260E-02 2.17 1.0 T 3 -172.6924525 -0.289068E-05 0.102E-02 2.17 1.0 T 4 -172.6924524 0.952739E-07 0.592E-03 2.17 1.5 T 5 -172.6924527 -0.292600E-06 0.123E-03 2.17 7.2 T 6 -172.6924527 -0.224319E-07 0.609E-04 2.17 14.6 T 7 -172.6924527 -0.490996E-08 0.377E-04 2.17 23.6 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.113 sec * total energy : -170.6664671 Eh change -0.3771650E-04 Eh gradient norm : 0.0016951 Eh/α predicted -0.2542002E-04 ( -32.60%) displ. norm : 0.3854460 α lambda -0.4494842E-04 maximum displ.: 0.2376055 α in ANC's #3, #6, #19, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -172.6933159 -0.172693E+03 0.270E-02 2.17 0.0 T 2 -172.6933138 0.207096E-05 0.287E-02 2.17 1.0 T 3 -172.6933165 -0.268266E-05 0.174E-02 2.17 1.0 T 4 -172.6933168 -0.348619E-06 0.749E-03 2.17 1.2 T 5 -172.6933174 -0.544873E-06 0.836E-04 2.17 10.6 T 6 -172.6933174 -0.482464E-08 0.703E-04 2.17 12.6 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.113 sec * total energy : -170.6665147 Eh change -0.4751811E-04 Eh gradient norm : 0.0022451 Eh/α predicted -0.2395912E-04 ( -49.58%) displ. norm : 0.1757343 α lambda -0.3016307E-04 maximum displ.: 0.1106746 α in ANC's #3, #6, #19, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -172.6935169 -0.172694E+03 0.115E-02 2.17 0.0 T 2 -172.6935169 0.120773E-07 0.849E-03 2.17 1.0 T 3 -172.6935167 0.182039E-06 0.906E-03 2.17 1.0 T 4 -172.6935171 -0.341294E-06 0.206E-03 2.17 4.3 T 5 -172.6935171 -0.471353E-07 0.704E-04 2.17 12.6 T 6 -172.6935171 -0.472005E-08 0.230E-04 2.17 38.6 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.113 sec * total energy : -170.6665419 Eh change -0.2724598E-04 Eh gradient norm : 0.0019625 Eh/α predicted -0.1554905E-04 ( -42.93%) displ. norm : 0.4427661 α lambda -0.6037489E-04 maximum displ.: 0.2764862 α in ANC's #3, #19, #6, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -172.6935200 -0.172694E+03 0.302E-02 2.17 0.0 T 2 -172.6935196 0.407789E-06 0.228E-02 2.17 1.0 T 3 -172.6935172 0.247476E-05 0.270E-02 2.17 1.0 T 4 -172.6935213 -0.408755E-05 0.777E-03 2.17 1.1 T 5 -172.6935218 -0.535851E-06 0.266E-03 2.17 3.3 T 6 -172.6935219 -0.714986E-07 0.784E-04 2.17 11.3 T 7 -172.6935219 -0.227047E-08 0.769E-04 2.17 11.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.113 sec * total energy : -170.6666095 Eh change -0.6760465E-04 Eh gradient norm : 0.0021670 Eh/α predicted -0.3282296E-04 ( -51.45%) displ. norm : 0.2793647 α lambda -0.4495960E-04 maximum displ.: 0.1781552 α in ANC's #3, #19, #6, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -172.6932592 -0.172693E+03 0.188E-02 2.17 0.0 T 2 -172.6932590 0.160882E-06 0.141E-02 2.16 1.0 T 3 -172.6932583 0.761830E-06 0.152E-02 2.17 1.0 T 4 -172.6932596 -0.136703E-05 0.567E-03 2.17 1.6 T 5 -172.6932598 -0.205893E-06 0.167E-03 2.17 5.3 T 6 -172.6932599 -0.240565E-07 0.442E-04 2.17 20.1 T 7 -172.6932599 -0.685816E-10 0.385E-04 2.17 23.1 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.113 sec * total energy : -170.6666469 Eh change -0.3737456E-04 Eh gradient norm : 0.0019500 Eh/α predicted -0.2423836E-04 ( -35.15%) displ. norm : 0.4690566 α lambda -0.5475443E-04 maximum displ.: 0.3032959 α in ANC's #3, #19, #4, ... * RMSD in coord.: 0.4786064 α energy gain -0.1447873E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.1256037812991355E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.011271 0.011281 0.011361 0.011369 0.011446 0.011480 0.011526 0.011565 0.011616 0.011680 0.011839 Highest eigenvalues 2.140086 2.155010 2.175334 2.523373 2.526245 2.535898 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -172.6937922 -0.172694E+03 0.314E-02 2.17 0.0 T 2 -172.6937912 0.973738E-06 0.235E-02 2.16 1.0 T 3 -172.6937874 0.375790E-05 0.279E-02 2.16 1.0 T 4 -172.6937939 -0.644464E-05 0.107E-02 2.17 1.0 T 5 -172.6937946 -0.744348E-06 0.320E-03 2.16 2.8 T 6 -172.6937947 -0.109139E-06 0.848E-04 2.16 10.5 T 7 -172.6937947 0.308987E-08 0.711E-04 2.16 12.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.113 sec * total energy : -170.6667056 Eh change -0.5868319E-04 Eh gradient norm : 0.0021031 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0288082 α lambda -0.1874214E-04 maximum displ.: 0.0090003 α in ANC's #3, #14, #31, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -172.6935255 -0.172694E+03 0.413E-03 2.16 0.0 T 2 -172.6935255 0.323672E-08 0.507E-03 2.16 1.8 T 3 -172.6935256 -0.102151E-06 0.225E-03 2.16 3.9 T 4 -172.6935256 -0.319412E-08 0.910E-04 2.16 9.7 T 5 -172.6935256 -0.874681E-08 0.707E-04 2.16 12.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.113 sec * total energy : -170.6667215 Eh change -0.1596001E-04 Eh gradient norm : 0.0010207 Eh/α predicted -0.9512682E-05 ( -40.40%) displ. norm : 0.1652208 α lambda -0.4839303E-04 maximum displ.: 0.0558273 α in ANC's #3, #14, #31, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -172.6924373 -0.172692E+03 0.202E-02 2.16 0.0 T 2 -172.6924350 0.231481E-05 0.296E-02 2.16 1.0 T 3 -172.6924392 -0.415259E-05 0.953E-03 2.16 1.0 T 4 -172.6924392 -0.123954E-07 0.358E-03 2.16 2.5 T 5 -172.6924393 -0.163634E-06 0.265E-03 2.16 3.4 T 6 -172.6924394 -0.706032E-07 0.531E-04 2.16 16.7 T 7 -172.6924394 -0.145263E-08 0.293E-04 2.16 30.2 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.113 sec * total energy : -170.6667456 Eh change -0.2409505E-04 Eh gradient norm : 0.0035218 Eh/α predicted -0.2449064E-04 ( 1.64%) displ. norm : 0.0581558 α lambda -0.3291677E-04 maximum displ.: 0.0262254 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -172.6924094 -0.172692E+03 0.870E-03 2.16 0.0 T 2 -172.6924085 0.923299E-06 0.137E-02 2.16 1.0 T 3 -172.6924101 -0.166367E-05 0.340E-03 2.16 2.6 T 4 -172.6924100 0.106061E-06 0.311E-03 2.16 2.9 T 5 -172.6924102 -0.124702E-06 0.140E-03 2.16 6.3 T 6 -172.6924102 -0.235136E-07 0.252E-04 2.16 35.2 T 7 -172.6924102 0.622379E-09 0.213E-04 2.16 41.6 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.113 sec * total energy : -170.6667571 Eh change -0.1147342E-04 Eh gradient norm : 0.0029796 Eh/α predicted -0.1655288E-04 ( 44.27%) displ. norm : 0.0232456 α lambda -0.2410220E-04 maximum displ.: 0.0076667 α in ANC's #1, #3, #16, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -172.6929413 -0.172693E+03 0.397E-03 2.16 0.0 T 2 -172.6929413 -0.403703E-07 0.453E-03 2.16 2.0 T 3 -172.6929415 -0.163438E-06 0.227E-03 2.16 3.9 T 4 -172.6929415 0.170601E-08 0.117E-03 2.16 7.6 T 5 -172.6929415 -0.202051E-07 0.757E-04 2.16 11.7 T 6 -172.6929415 -0.378370E-08 0.216E-04 2.16 41.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.113 sec * total energy : -170.6667751 Eh change -0.1796897E-04 Eh gradient norm : 0.0012628 Eh/α predicted -0.1207334E-04 ( -32.81%) displ. norm : 0.1223086 α lambda -0.2458883E-04 maximum displ.: 0.0563690 α in ANC's #3, #16, #7, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -172.6933348 -0.172693E+03 0.110E-02 2.16 0.0 T 2 -172.6933348 -0.307352E-09 0.106E-02 2.16 1.0 T 3 -172.6933352 -0.334077E-06 0.804E-03 2.16 1.1 T 4 -172.6933352 -0.916604E-07 0.314E-03 2.16 2.8 T 5 -172.6933354 -0.131001E-06 0.150E-03 2.16 5.9 T 6 -172.6933354 -0.177166E-07 0.539E-04 2.16 16.5 T 7 -172.6933354 -0.423680E-08 0.234E-04 2.16 37.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.113 sec * total energy : -170.6667965 Eh change -0.2143378E-04 Eh gradient norm : 0.0018298 Eh/α predicted -0.1237643E-04 ( -42.26%) displ. norm : 0.1316489 α lambda -0.1464574E-04 maximum displ.: 0.0606913 α in ANC's #3, #16, #7, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -172.6930027 -0.172693E+03 0.114E-02 2.16 0.0 T 2 -172.6930023 0.391709E-06 0.125E-02 2.16 1.0 T 3 -172.6930028 -0.472423E-06 0.719E-03 2.16 1.2 T 4 -172.6930028 -0.748165E-07 0.281E-03 2.16 3.2 T 5 -172.6930029 -0.599157E-07 0.663E-04 2.16 13.4 T 6 -172.6930029 -0.754164E-08 0.313E-04 2.16 28.4 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.113 sec * total energy : -170.6668149 Eh change -0.1840709E-04 Eh gradient norm : 0.0016753 Eh/α predicted -0.7395456E-05 ( -59.82%) displ. norm : 0.2701240 α lambda -0.2817861E-04 maximum displ.: 0.1260758 α in ANC's #3, #16, #7, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -172.6924281 -0.172692E+03 0.224E-02 2.16 0.0 T 2 -172.6924272 0.828449E-06 0.212E-02 2.16 1.0 T 3 -172.6924279 -0.674163E-06 0.164E-02 2.16 1.0 T 4 -172.6924285 -0.645225E-06 0.517E-03 2.16 1.7 T 5 -172.6924287 -0.181982E-06 0.117E-03 2.16 7.6 T 6 -172.6924288 -0.199902E-07 0.632E-04 2.16 14.0 T 7 -172.6924288 -0.476683E-08 0.359E-04 2.16 24.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.113 sec * total energy : -170.6668441 Eh change -0.2919553E-04 Eh gradient norm : 0.0011750 Eh/α predicted -0.1454675E-04 ( -50.17%) displ. norm : 0.2071018 α lambda -0.1740003E-04 maximum displ.: 0.1000349 α in ANC's #3, #16, #7, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -172.6924054 -0.172692E+03 0.164E-02 2.16 0.0 T 2 -172.6924052 0.220449E-06 0.132E-02 2.16 1.0 T 3 -172.6924049 0.279365E-06 0.141E-02 2.16 1.0 T 4 -172.6924056 -0.695484E-06 0.280E-03 2.16 3.2 T 5 -172.6924057 -0.618758E-07 0.727E-04 2.16 12.2 T 6 -172.6924057 -0.442657E-08 0.461E-04 2.16 19.2 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.113 sec * total energy : -170.6668649 Eh change -0.2075779E-04 Eh gradient norm : 0.0012557 Eh/α predicted -0.8875764E-05 ( -57.24%) displ. norm : 0.3188709 α lambda -0.2955960E-04 maximum displ.: 0.1554763 α in ANC's #3, #16, #7, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -172.6923946 -0.172692E+03 0.254E-02 2.16 0.0 T 2 -172.6923945 0.200631E-07 0.171E-02 2.16 1.0 T 3 -172.6923921 0.245116E-05 0.241E-02 2.16 1.0 T 4 -172.6923950 -0.287206E-05 0.273E-03 2.16 3.3 T 5 -172.6923951 -0.870608E-07 0.108E-03 2.16 8.2 T 6 -172.6923951 -0.745095E-08 0.528E-04 2.16 16.8 T 7 -172.6923951 -0.112303E-08 0.300E-04 2.16 29.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.113 sec * total energy : -170.6668998 Eh change -0.3498054E-04 Eh gradient norm : 0.0016658 Eh/α predicted -0.1545173E-04 ( -55.83%) displ. norm : 0.4237193 α lambda -0.4098561E-04 maximum displ.: 0.2099840 α in ANC's #3, #16, #7, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -172.6921269 -0.172692E+03 0.340E-02 2.16 0.0 T 2 -172.6921270 -0.967142E-07 0.225E-02 2.16 1.0 T 3 -172.6921221 0.487958E-05 0.307E-02 2.16 1.0 T 4 -172.6921277 -0.557929E-05 0.329E-03 2.16 2.7 T 5 -172.6921279 -0.192215E-06 0.210E-03 2.16 4.2 T 6 -172.6921279 -0.159529E-07 0.540E-04 2.16 16.4 T 7 -172.6921279 -0.244805E-08 0.505E-04 2.16 17.6 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.113 sec * total energy : -170.6669344 Eh change -0.3459361E-04 Eh gradient norm : 0.0021946 Eh/α predicted -0.2212960E-04 ( -36.03%) displ. norm : 0.0872257 α lambda -0.3045556E-04 maximum displ.: 0.0375328 α in ANC's #3, #17, #16, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -172.6939053 -0.172694E+03 0.954E-03 2.16 0.0 T 2 -172.6939054 -0.293351E-07 0.906E-03 2.16 1.0 T 3 -172.6939056 -0.178819E-06 0.662E-03 2.16 1.3 T 4 -172.6939057 -0.953241E-07 0.269E-03 2.16 3.3 T 5 -172.6939057 -0.590618E-07 0.879E-04 2.16 10.1 T 6 -172.6939057 -0.647725E-08 0.246E-04 2.16 36.0 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.113 sec * total energy : -170.6669524 Eh change -0.1794421E-04 Eh gradient norm : 0.0015156 Eh/α predicted -0.1535433E-04 ( -14.43%) displ. norm : 0.3166805 α lambda -0.3064949E-04 maximum displ.: 0.1583121 α in ANC's #3, #16, #7, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -172.6931637 -0.172693E+03 0.268E-02 2.17 0.0 T 2 -172.6931639 -0.150103E-06 0.177E-02 2.17 1.0 T 3 -172.6931607 0.316840E-05 0.237E-02 2.16 1.0 T 4 -172.6931644 -0.366458E-05 0.361E-03 2.17 2.5 T 5 -172.6931645 -0.163679E-06 0.169E-03 2.17 5.2 T 6 -172.6931646 -0.216220E-07 0.404E-04 2.16 21.9 T 7 -172.6931645 0.277109E-08 0.411E-04 2.16 21.6 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.115 sec * total energy : -170.6669841 Eh change -0.3177471E-04 Eh gradient norm : 0.0017214 Eh/α predicted -0.1600799E-04 ( -49.62%) displ. norm : 0.2699303 α lambda -0.3091788E-04 maximum displ.: 0.1310063 α in ANC's #3, #7, #16, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -172.6928254 -0.172693E+03 0.233E-02 2.17 0.0 T 2 -172.6928252 0.169606E-06 0.171E-02 2.17 1.0 T 3 -172.6928242 0.994707E-06 0.192E-02 2.16 1.0 T 4 -172.6928259 -0.170244E-05 0.287E-03 2.17 3.1 T 5 -172.6928260 -0.141548E-06 0.151E-03 2.17 5.9 T 6 -172.6928261 -0.214413E-07 0.516E-04 2.16 17.2 T 7 -172.6928261 0.289305E-09 0.420E-04 2.16 21.1 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.115 sec * total energy : -170.6670164 Eh change -0.3225475E-04 Eh gradient norm : 0.0020164 Eh/α predicted -0.1595976E-04 ( -50.52%) displ. norm : 0.1231979 α lambda -0.3380431E-04 maximum displ.: 0.0439125 α in ANC's #3, #17, #7, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -172.6934667 -0.172693E+03 0.110E-02 2.16 0.0 T 2 -172.6934667 -0.196951E-07 0.894E-03 2.16 1.0 T 3 -172.6934667 -0.210011E-07 0.844E-03 2.16 1.1 T 4 -172.6934669 -0.221818E-06 0.136E-03 2.16 6.5 T 5 -172.6934670 -0.670434E-07 0.121E-03 2.16 7.3 T 6 -172.6934670 -0.235636E-07 0.319E-04 2.16 27.8 T 7 -172.6934670 -0.184968E-09 0.231E-04 2.16 38.5 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.114 sec * total energy : -170.6670415 Eh change -0.2511876E-04 Eh gradient norm : 0.0016074 Eh/α predicted -0.1716254E-04 ( -31.67%) displ. norm : 0.4453044 α lambda -0.4402084E-04 maximum displ.: 0.2092639 α in ANC's #3, #7, #17, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -172.6915305 -0.172692E+03 0.352E-02 2.16 0.0 T 2 -172.6915305 -0.778158E-07 0.244E-02 2.16 1.0 T 3 -172.6915246 0.592663E-05 0.338E-02 2.16 1.0 T 4 -172.6915317 -0.712351E-05 0.471E-03 2.16 1.9 T 5 -172.6915323 -0.564673E-06 0.427E-03 2.16 2.1 T 6 -172.6915324 -0.106979E-06 0.607E-04 2.16 14.6 T 7 -172.6915324 -0.128807E-09 0.589E-04 2.16 15.1 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.115 sec * total energy : -170.6670727 Eh change -0.3120014E-04 Eh gradient norm : 0.0030137 Eh/α predicted -0.2395364E-04 ( -23.23%) displ. norm : 0.0675719 α lambda -0.3012045E-04 maximum displ.: 0.0244716 α in ANC's #19, #16, #22, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -172.6927953 -0.172693E+03 0.709E-03 2.16 0.0 T 2 -172.6927954 -0.107083E-06 0.467E-03 2.16 1.9 T 3 -172.6927948 0.547651E-06 0.707E-03 2.16 1.3 T 4 -172.6927954 -0.636484E-06 0.158E-03 2.16 5.6 T 5 -172.6927955 -0.303748E-07 0.651E-04 2.16 13.6 T 6 -172.6927955 -0.311192E-07 0.229E-04 2.16 38.8 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.115 sec * total energy : -170.6670942 Eh change -0.2146555E-04 Eh gradient norm : 0.0016873 Eh/α predicted -0.1513370E-04 ( -29.50%) displ. norm : 0.2988329 α lambda -0.4787958E-04 maximum displ.: 0.1416872 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -172.6936280 -0.172694E+03 0.236E-02 2.17 0.0 T 2 -172.6936270 0.940146E-06 0.186E-02 2.17 1.0 T 3 -172.6936259 0.113197E-05 0.215E-02 2.17 1.0 T 4 -172.6936284 -0.253765E-05 0.723E-03 2.17 1.2 T 5 -172.6936293 -0.919537E-06 0.205E-03 2.17 4.3 T 6 -172.6936294 -0.644570E-07 0.719E-04 2.17 12.3 T 7 -172.6936294 0.127687E-08 0.508E-04 2.17 17.5 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.115 sec * total energy : -170.6671428 Eh change -0.4861612E-04 Eh gradient norm : 0.0015521 Eh/α predicted -0.2489655E-04 ( -48.79%) displ. norm : 0.4684313 α lambda -0.3831629E-04 maximum displ.: 0.2396638 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -172.6914906 -0.172691E+03 0.351E-02 2.17 0.0 T 2 -172.6914891 0.149003E-05 0.259E-02 2.17 1.0 T 3 -172.6914828 0.633553E-05 0.353E-02 2.17 1.0 T 4 -172.6914909 -0.811237E-05 0.929E-03 2.17 1.0 T 5 -172.6914923 -0.139814E-05 0.229E-03 2.17 3.9 T 6 -172.6914923 -0.497928E-07 0.928E-04 2.17 9.6 T 7 -172.6914923 -0.732177E-08 0.687E-04 2.17 12.9 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.115 sec * total energy : -170.6671673 Eh change -0.2451561E-04 Eh gradient norm : 0.0032048 Eh/α predicted -0.2103013E-04 ( -14.22%) displ. norm : 0.0454695 α lambda -0.2550181E-04 maximum displ.: 0.0185250 α in ANC's #19, #16, #17, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -172.6927861 -0.172693E+03 0.683E-03 2.17 0.0 T 2 -172.6927862 -0.811119E-07 0.545E-03 2.17 1.6 T 3 -172.6927861 0.161755E-07 0.618E-03 2.17 1.4 T 4 -172.6927863 -0.112392E-06 0.200E-03 2.17 4.4 T 5 -172.6927863 -0.699972E-07 0.961E-04 2.17 9.2 T 6 -172.6927863 -0.709210E-08 0.281E-04 2.17 31.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.115 sec * total energy : -170.6671852 Eh change -0.1787401E-04 Eh gradient norm : 0.0016745 Eh/α predicted -0.1278062E-04 ( -28.50%) displ. norm : 0.1556877 α lambda -0.2147117E-04 maximum displ.: 0.0788944 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -172.6937566 -0.172694E+03 0.127E-02 2.17 0.0 T 2 -172.6937564 0.253777E-06 0.114E-02 2.17 1.0 T 3 -172.6937566 -0.251424E-06 0.105E-02 2.17 1.0 T 4 -172.6937570 -0.410003E-06 0.398E-03 2.17 2.2 T 5 -172.6937572 -0.198925E-06 0.152E-03 2.17 5.8 T 6 -172.6937573 -0.200493E-07 0.337E-04 2.17 26.3 T 7 -172.6937573 -0.226237E-10 0.298E-04 2.17 29.8 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.115 sec * total energy : -170.6672017 Eh change -0.1650109E-04 Eh gradient norm : 0.0013696 Eh/α predicted -0.1085223E-04 ( -34.23%) displ. norm : 0.1636896 α lambda -0.1224472E-04 maximum displ.: 0.0887014 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -172.6936359 -0.172694E+03 0.120E-02 2.17 0.0 T 2 -172.6936359 0.393305E-08 0.837E-03 2.17 1.1 T 3 -172.6936350 0.895430E-06 0.123E-02 2.17 1.0 T 4 -172.6936361 -0.107339E-05 0.228E-03 2.17 3.9 T 5 -172.6936361 -0.491393E-07 0.820E-04 2.17 10.8 T 6 -172.6936361 -0.462495E-08 0.252E-04 2.17 35.2 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.115 sec * total energy : -170.6672122 Eh change -0.1045718E-04 Eh gradient norm : 0.0012513 Eh/α predicted -0.6199354E-05 ( -40.72%) displ. norm : 0.2230579 α lambda -0.1219120E-04 maximum displ.: 0.1211063 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -172.6924907 -0.172692E+03 0.150E-02 2.17 0.0 T 2 -172.6924908 -0.511803E-07 0.101E-02 2.17 1.0 T 3 -172.6924895 0.130857E-05 0.152E-02 2.17 1.0 T 4 -172.6924910 -0.151761E-05 0.159E-03 2.17 5.6 T 5 -172.6924910 -0.156070E-07 0.908E-04 2.17 9.8 T 6 -172.6924910 -0.420857E-08 0.248E-04 2.17 35.9 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.115 sec * total energy : -170.6672212 Eh change -0.9030963E-05 Eh gradient norm : 0.0019026 Eh/α predicted -0.6235109E-05 ( -30.96%) displ. norm : 0.0771583 α lambda -0.8417770E-05 maximum displ.: 0.0398544 α in ANC's #3, #7, #11, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -172.6929637 -0.172693E+03 0.522E-03 2.17 0.0 T 2 -172.6929637 -0.679387E-08 0.434E-03 2.17 2.0 T 3 -172.6929637 -0.199378E-07 0.358E-03 2.17 2.5 T 4 -172.6929637 -0.317270E-07 0.479E-04 2.17 18.5 T 5 -172.6929637 -0.618772E-08 0.267E-04 2.17 33.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.115 sec * total energy : -170.6672313 Eh change -0.1013465E-04 Eh gradient norm : 0.0012553 Eh/α predicted -0.4223485E-05 ( -58.33%) displ. norm : 0.2874208 α lambda -0.1582630E-04 maximum displ.: 0.1587433 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -172.6931713 -0.172693E+03 0.180E-02 2.17 0.0 T 2 -172.6931711 0.161813E-06 0.142E-02 2.17 1.0 T 3 -172.6931709 0.273243E-06 0.150E-02 2.17 1.0 T 4 -172.6931715 -0.688253E-06 0.396E-03 2.17 2.2 T 5 -172.6931717 -0.126148E-06 0.938E-04 2.17 9.5 T 6 -172.6931717 -0.108845E-07 0.469E-04 2.17 18.9 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.115 sec * total energy : -170.6672488 Eh change -0.1744427E-04 Eh gradient norm : 0.0009333 Eh/α predicted -0.8205158E-05 ( -52.96%) displ. norm : 0.5342011 α lambda -0.1819820E-04 maximum displ.: 0.2986125 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -172.6918662 -0.172692E+03 0.331E-02 2.17 0.0 T 2 -172.6918657 0.589488E-06 0.249E-02 2.17 1.0 T 3 -172.6918629 0.270143E-05 0.310E-02 2.17 1.0 T 4 -172.6918670 -0.401026E-05 0.532E-03 2.17 1.7 T 5 -172.6918672 -0.275886E-06 0.137E-03 2.17 6.5 T 6 -172.6918673 -0.164153E-07 0.828E-04 2.17 10.7 T 7 -172.6918673 -0.798255E-08 0.524E-04 2.17 16.9 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.115 sec * total energy : -170.6672589 Eh change -0.1008759E-04 Eh gradient norm : 0.0023876 Eh/α predicted -0.1025505E-04 ( 1.66%) displ. norm : 0.0304600 α lambda -0.1463851E-04 maximum displ.: 0.0084834 α in ANC's #2, #18, #17, ... * RMSD in coord.: 0.4025172 α energy gain -0.6119686E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.1096624027593337E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.011112 0.011123 0.011193 0.011204 0.011277 0.011313 0.011351 0.011405 0.011465 0.011523 0.011691 Highest eigenvalues 2.143868 2.152871 2.173783 2.525470 2.529446 2.537927 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -172.6928971 -0.172693E+03 0.377E-03 2.17 0.0 T 2 -172.6928971 -0.420069E-07 0.303E-03 2.17 2.9 T 3 -172.6928971 -0.108744E-08 0.286E-03 2.17 3.1 T 4 -172.6928971 -0.218632E-07 0.419E-04 2.17 21.2 T 5 -172.6928971 -0.940190E-09 0.484E-04 2.17 18.3 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.115 sec * total energy : -170.6672697 Eh change -0.1085495E-04 Eh gradient norm : 0.0011922 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0270378 α lambda -0.1444958E-05 maximum displ.: 0.0104704 α in ANC's #16, #29, #20, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -172.6937107 -0.172694E+03 0.347E-03 2.17 0.0 T 2 -172.6937108 -0.187601E-07 0.311E-03 2.17 2.8 T 3 -172.6937108 -0.243690E-07 0.238E-03 2.17 3.7 T 4 -172.6937108 -0.106299E-07 0.792E-04 2.17 11.2 T 5 -172.6937108 -0.937942E-08 0.611E-04 2.17 14.5 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.114 sec * total energy : -170.6672782 Eh change -0.8464165E-05 Eh gradient norm : 0.0005156 Eh/α predicted -0.3776213E-05 ( -55.39%) displ. norm : 0.0811957 α lambda -0.1412623E-04 maximum displ.: 0.0313225 α in ANC's #16, #29, #20, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -172.6943557 -0.172694E+03 0.945E-03 2.17 0.0 T 2 -172.6943553 0.430644E-06 0.103E-02 2.17 1.0 T 3 -172.6943563 -0.954567E-06 0.599E-03 2.17 1.5 T 4 -172.6943561 0.114230E-06 0.383E-03 2.17 2.3 T 5 -172.6943564 -0.238384E-06 0.173E-03 2.17 5.1 T 6 -172.6943564 -0.355831E-07 0.318E-04 2.17 27.9 T 7 -172.6943564 0.185034E-08 0.331E-04 2.17 26.8 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.114 sec * total energy : -170.6672837 Eh change -0.5498898E-05 Eh gradient norm : 0.0016432 Eh/α predicted -0.7085905E-05 ( 28.86%) displ. norm : 0.0798882 α lambda -0.1715113E-04 maximum displ.: 0.0346861 α in ANC's #16, #1, #20, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -172.6938621 -0.172694E+03 0.104E-02 2.17 0.0 T 2 -172.6938615 0.526957E-06 0.131E-02 2.17 1.0 T 3 -172.6938626 -0.102189E-05 0.533E-03 2.17 1.7 T 4 -172.6938625 0.425793E-07 0.299E-03 2.17 3.0 T 5 -172.6938626 -0.114977E-06 0.138E-03 2.17 6.4 T 6 -172.6938627 -0.178472E-07 0.295E-04 2.17 30.1 T 7 -172.6938627 0.200714E-09 0.336E-04 2.17 26.4 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.115 sec * total energy : -170.6672908 Eh change -0.7180505E-05 Eh gradient norm : 0.0015793 Eh/α predicted -0.8600254E-05 ( 19.77%) displ. norm : 0.0215904 α lambda -0.7378353E-05 maximum displ.: 0.0059527 α in ANC's #1, #44, #68, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -172.6935591 -0.172694E+03 0.392E-03 2.17 0.0 T 2 -172.6935591 -0.175624E-07 0.418E-03 2.17 2.1 T 3 -172.6935592 -0.100945E-06 0.253E-03 2.17 3.5 T 4 -172.6935592 0.202124E-08 0.136E-03 2.17 6.5 T 5 -172.6935592 -0.218248E-07 0.871E-04 2.17 10.2 T 6 -172.6935592 -0.544415E-08 0.128E-04 2.17 69.6 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.115 sec * total energy : -170.6672981 Eh change -0.7300696E-05 Eh gradient norm : 0.0006412 Eh/α predicted -0.3690089E-05 ( -49.46%) displ. norm : 0.0410455 α lambda -0.5089970E-05 maximum displ.: 0.0191451 α in ANC's #16, #6, #20, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -172.6933419 -0.172693E+03 0.452E-03 2.17 0.0 T 2 -172.6933418 0.945946E-07 0.467E-03 2.17 1.9 T 3 -172.6933420 -0.187181E-06 0.358E-03 2.17 2.5 T 4 -172.6933419 0.421082E-07 0.194E-03 2.17 4.6 T 5 -172.6933420 -0.109018E-06 0.779E-04 2.17 11.4 T 6 -172.6933420 -0.591677E-08 0.162E-04 2.17 54.9 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.114 sec * total energy : -170.6673039 Eh change -0.5706565E-05 Eh gradient norm : 0.0003205 Eh/α predicted -0.2547430E-05 ( -55.36%) displ. norm : 0.1158263 α lambda -0.7818767E-05 maximum displ.: 0.0588979 α in ANC's #16, #6, #20, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -172.6928879 -0.172693E+03 0.110E-02 2.17 0.0 T 2 -172.6928875 0.350092E-06 0.902E-03 2.17 1.0 T 3 -172.6928871 0.396389E-06 0.116E-02 2.17 1.0 T 4 -172.6928877 -0.564499E-06 0.394E-03 2.17 2.3 T 5 -172.6928883 -0.620272E-06 0.104E-03 2.17 8.5 T 6 -172.6928883 -0.359748E-07 0.292E-04 2.17 30.4 T 7 -172.6928883 -0.651312E-09 0.209E-04 2.17 42.4 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.115 sec * total energy : -170.6673122 Eh change -0.8305349E-05 Eh gradient norm : 0.0010967 Eh/α predicted -0.3932806E-05 ( -52.65%) displ. norm : 0.1551115 α lambda -0.8351922E-05 maximum displ.: 0.0816538 α in ANC's #16, #6, #20, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -172.6925956 -0.172693E+03 0.141E-02 2.17 0.0 T 2 -172.6925950 0.630048E-06 0.116E-02 2.17 1.0 T 3 -172.6925944 0.555538E-06 0.143E-02 2.17 1.0 T 4 -172.6925953 -0.901828E-06 0.487E-03 2.17 1.8 T 5 -172.6925961 -0.810567E-06 0.118E-03 2.17 7.5 T 6 -172.6925962 -0.309069E-07 0.347E-04 2.17 25.6 T 7 -172.6925962 0.644349E-09 0.222E-04 2.17 40.0 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.115 sec * total energy : -170.6673212 Eh change -0.9059745E-05 Eh gradient norm : 0.0015935 Eh/α predicted -0.4225589E-05 ( -53.36%) displ. norm : 0.1600299 α lambda -0.1028075E-04 maximum displ.: 0.0842624 α in ANC's #16, #6, #20, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -172.6926003 -0.172693E+03 0.143E-02 2.17 0.0 T 2 -172.6925998 0.527749E-06 0.114E-02 2.17 1.0 T 3 -172.6925989 0.877588E-06 0.145E-02 2.17 1.0 T 4 -172.6926001 -0.120977E-05 0.441E-03 2.17 2.0 T 5 -172.6926007 -0.552190E-06 0.118E-03 2.17 7.5 T 6 -172.6926007 -0.196233E-07 0.256E-04 2.17 34.7 T 7 -172.6926007 0.198023E-08 0.209E-04 2.17 42.4 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.115 sec * total energy : -170.6673328 Eh change -0.1158684E-04 Eh gradient norm : 0.0015924 Eh/α predicted -0.5199433E-05 ( -55.13%) displ. norm : 0.1749347 α lambda -0.1669142E-04 maximum displ.: 0.0895701 α in ANC's #16, #6, #18, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -172.6932419 -0.172693E+03 0.155E-02 2.17 0.0 T 2 -172.6932416 0.293828E-06 0.116E-02 2.17 1.0 T 3 -172.6932402 0.134366E-05 0.157E-02 2.17 1.0 T 4 -172.6932419 -0.169725E-05 0.393E-03 2.17 2.3 T 5 -172.6932422 -0.283662E-06 0.139E-03 2.17 6.4 T 6 -172.6932422 -0.219416E-07 0.288E-04 2.17 30.8 T 7 -172.6932422 0.229136E-09 0.267E-04 2.17 33.3 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.115 sec * total energy : -170.6673515 Eh change -0.1868744E-04 Eh gradient norm : 0.0008926 Eh/α predicted -0.8459562E-05 ( -54.73%) displ. norm : 0.2359844 α lambda -0.1719788E-04 maximum displ.: 0.1182764 α in ANC's #16, #6, #18, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -172.6932472 -0.172693E+03 0.208E-02 2.17 0.0 T 2 -172.6932471 0.549539E-07 0.135E-02 2.17 1.0 T 3 -172.6932426 0.453164E-05 0.223E-02 2.17 1.0 T 4 -172.6932474 -0.477456E-05 0.342E-03 2.17 2.6 T 5 -172.6932476 -0.226601E-06 0.147E-03 2.17 6.0 T 6 -172.6932476 -0.181925E-07 0.363E-04 2.17 24.5 T 7 -172.6932476 0.639375E-09 0.311E-04 2.17 28.5 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.115 sec * total energy : -170.6673697 Eh change -0.1818549E-04 Eh gradient norm : 0.0013000 Eh/α predicted -0.8813568E-05 ( -51.54%) displ. norm : 0.1983045 α lambda -0.1708745E-04 maximum displ.: 0.0878709 α in ANC's #16, #6, #18, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -172.6938058 -0.172694E+03 0.183E-02 2.17 0.0 T 2 -172.6938060 -0.161997E-06 0.117E-02 2.17 1.0 T 3 -172.6938037 0.224102E-05 0.200E-02 2.17 1.0 T 4 -172.6938060 -0.230928E-05 0.283E-03 2.17 3.1 T 5 -172.6938062 -0.206017E-06 0.143E-03 2.17 6.2 T 6 -172.6938063 -0.105379E-07 0.453E-04 2.17 19.6 T 7 -172.6938063 -0.103421E-08 0.278E-04 2.17 31.9 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.115 sec * total energy : -170.6673855 Eh change -0.1582653E-04 Eh gradient norm : 0.0010408 Eh/α predicted -0.8697720E-05 ( -45.04%) displ. norm : 0.2808393 α lambda -0.1159791E-04 maximum displ.: 0.1385719 α in ANC's #16, #6, #18, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -172.6919931 -0.172692E+03 0.253E-02 2.17 0.0 T 2 -172.6919935 -0.359300E-06 0.159E-02 2.17 1.0 T 3 -172.6919909 0.254756E-05 0.222E-02 2.17 1.0 T 4 -172.6919938 -0.280754E-05 0.131E-03 2.17 6.7 T 5 -172.6919938 -0.121621E-07 0.110E-03 2.17 8.0 T 6 -172.6919938 -0.117867E-07 0.438E-04 2.17 20.3 T 7 -172.6919938 -0.169280E-09 0.309E-04 2.17 28.7 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.115 sec * total energy : -170.6673831 Eh change 0.2429535E-05 Eh gradient norm : 0.0031143 Eh/α predicted -0.6002650E-05 (-347.07%) displ. norm : 0.0595272 α lambda -0.2577289E-04 maximum displ.: 0.0304306 α in ANC's #16, #6, #19, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -172.6931873 -0.172693E+03 0.679E-03 2.17 0.0 T 2 -172.6931871 0.135977E-06 0.730E-03 2.17 1.2 T 3 -172.6931874 -0.317980E-06 0.472E-03 2.17 1.9 T 4 -172.6931874 0.199360E-07 0.222E-03 2.17 4.0 T 5 -172.6931875 -0.109129E-06 0.794E-04 2.17 11.2 T 6 -172.6931875 -0.624527E-08 0.351E-04 2.17 25.3 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.115 sec * total energy : -170.6674001 Eh change -0.1704702E-04 Eh gradient norm : 0.0010444 Eh/α predicted -0.1293689E-04 ( -24.11%) displ. norm : 0.0699507 α lambda -0.9915821E-05 maximum displ.: 0.0265469 α in ANC's #7, #6, #18, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -172.6939732 -0.172694E+03 0.816E-03 2.16 0.0 T 2 -172.6939728 0.319295E-06 0.104E-02 2.17 1.0 T 3 -172.6939734 -0.600486E-06 0.464E-03 2.17 1.9 T 4 -172.6939734 0.440080E-07 0.279E-03 2.16 3.2 T 5 -172.6939735 -0.911874E-07 0.988E-04 2.16 9.0 T 6 -172.6939735 -0.110701E-07 0.353E-04 2.17 25.2 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.115 sec * total energy : -170.6674081 Eh change -0.7983030E-05 Eh gradient norm : 0.0008645 Eh/α predicted -0.4970140E-05 ( -37.74%) displ. norm : 0.0905655 α lambda -0.4536476E-05 maximum displ.: 0.0386152 α in ANC's #16, #6, #7, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -172.6937236 -0.172694E+03 0.813E-03 2.16 0.0 T 2 -172.6937236 0.407935E-07 0.653E-03 2.16 1.4 T 3 -172.6937235 0.616947E-07 0.674E-03 2.16 1.3 T 4 -172.6937237 -0.151174E-06 0.127E-03 2.16 7.0 T 5 -172.6937237 -0.159008E-07 0.315E-04 2.16 28.1 T 6 -172.6937237 -0.110805E-08 0.129E-04 2.16 68.8 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.115 sec * total energy : -170.6674138 Eh change -0.5692591E-05 Eh gradient norm : 0.0005739 Eh/α predicted -0.2277427E-05 ( -59.99%) displ. norm : 0.2250114 α lambda -0.9101315E-05 maximum displ.: 0.0939454 α in ANC's #16, #6, #7, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -172.6928511 -0.172693E+03 0.196E-02 2.16 0.0 T 2 -172.6928511 -0.215683E-07 0.140E-02 2.16 1.0 T 3 -172.6928502 0.909994E-06 0.180E-02 2.16 1.0 T 4 -172.6928514 -0.118905E-05 0.226E-03 2.16 3.9 T 5 -172.6928514 -0.551358E-07 0.111E-03 2.16 8.0 T 6 -172.6928514 -0.980941E-08 0.290E-04 2.16 30.6 T 7 -172.6928514 -0.371102E-09 0.305E-04 2.16 29.1 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.115 sec * total energy : -170.6674197 Eh change -0.5877072E-05 Eh gradient norm : 0.0013687 Eh/α predicted -0.4653460E-05 ( -20.82%) displ. norm : 0.0414782 α lambda -0.4120092E-05 maximum displ.: 0.0196396 α in ANC's #16, #6, #18, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -172.6935029 -0.172694E+03 0.450E-03 2.16 0.0 T 2 -172.6935029 -0.301987E-07 0.319E-03 2.16 2.8 T 3 -172.6935028 0.398097E-07 0.416E-03 2.16 2.1 T 4 -172.6935029 -0.563329E-07 0.813E-04 2.16 10.9 T 5 -172.6935029 -0.860499E-08 0.339E-04 2.16 26.2 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.115 sec * total energy : -170.6674236 Eh change -0.3908318E-05 Eh gradient norm : 0.0005164 Eh/α predicted -0.2064402E-05 ( -47.18%) displ. norm : 0.0600417 α lambda -0.3376912E-05 maximum displ.: 0.0291931 α in ANC's #7, #6, #18, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 110 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0280355 Eh -17.5925 kcal/mol total RMSD : 1.6154880 a0 0.8549 Å total power (kW/mol): -0.6691556 (step) -2.3282 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 31.615 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 1.463 sec ( 4.627%) ANC generation ... 0 min, 0.089 sec ( 0.283%) coordinate transformation ... 0 min, 0.011 sec ( 0.035%) single point calculation ... 0 min, 29.869 sec ( 94.478%) optimization log ... 0 min, 0.070 sec ( 0.220%) hessian update ... 0 min, 0.014 sec ( 0.045%) rational function ... 0 min, 0.059 sec ( 0.187%) ================ final structure: ================ 127 xtb: 6.5.1 (b24c23e) N -3.11699525887081 -3.70401727476610 2.12450492238753 C -2.15004209222936 -4.58144696172136 1.46768430635114 C -1.84182237115922 -5.79674788024048 2.33625387879587 N -3.05784782834780 -6.22871378925651 3.02617769678791 C -4.03665075896481 -6.82303777526023 2.11625552519517 C -5.37428593397769 -6.77768986649779 2.84247977259765 N -5.47988126460127 -5.50541248776512 3.55723867337925 Mo -3.95518578399976 -4.32438445083541 3.76782148414302 N -2.76735688347004 -4.96191613829671 5.16754916173479 C -2.98990583016165 -6.38080924281349 5.43912189899014 C -2.73010782674801 -7.14875576827243 4.13270282955486 H -4.02870342448903 -6.53746811544624 5.77276469471659 H -2.33933815494305 -6.75247669430582 6.23371554797611 H -3.33969381854481 -8.05336989646825 4.08983592392230 H -1.68204419069376 -7.45598494687071 4.06608301084949 H -6.17496461185833 -6.89588488169745 2.10835524647666 H -5.44478916860664 -7.61015151921424 3.55713230508748 H -4.09563520870323 -6.22384817750167 1.20252699501479 H -3.76757069913775 -7.85015599653338 1.83760136738791 H -1.20357819799809 -4.05601140390558 1.29045465248608 H -2.53843778889672 -4.90195211398841 0.48981733266315 H -1.10293975760360 -5.51248113429125 3.09468415985780 H -1.42185594699794 -6.60427023228563 1.72069779090100 C 1.27059728640143 1.18365809981677 3.22314096757438 C 0.15746339712505 2.11334027166859 2.75320237598754 C -1.04758322079441 2.08039841858395 3.69049450448129 O -1.65524782504865 0.78125421254570 3.73172567156257 C -2.54987741628438 0.49331331427403 2.76423196228131 O -2.94742208291265 1.27388402893476 1.92817790117668 N -2.92014588272743 -0.80341953427679 2.85768965232418 C -3.98480525121389 -1.37094808068596 2.06217761313788 C -3.52752243819115 -2.58862929343546 1.22970155453172 C -4.74031848087491 -3.06821889408146 0.38064140440918 C -4.61269195987259 -2.74034006164642 -1.10761145828993 C -4.22966116595631 -1.27593701957819 -1.28924041400707 C -2.85836241521229 -0.98236555574611 -0.65936249024248 C -2.40215580096290 -2.09763427129460 0.29229907694548 C -10.27024589300288 0.47733384304288 8.78771194074990 C -10.19216767407085 -0.93500966160692 8.22069413786983 C -8.78476487546999 -1.25006397894947 7.73471896480722 O -8.77033555258808 -2.59058951253324 7.22303084385897 C -7.63418970770084 -3.01175778486930 6.65811676059447 O -6.62964607773811 -2.33582597454211 6.53612654596134 N -7.75951950479710 -4.29324987853911 6.24494234962341 C -6.70039583383528 -5.03173331172983 5.60833790638582 C -6.84219356197758 -5.19782628750245 4.05989836682288 C -7.92364480121078 -6.27931988637715 3.81731963063377 C -8.62324444184048 -6.14475254484149 2.46367936275173 C -9.47536320825052 -4.87276726635528 2.42444561406173 C -8.85399079465951 -3.77000622444790 3.28969527348118 C -7.33216288495211 -3.89633280872168 3.37798702523293 C -3.91761615482205 2.52787043171720 9.26075943483182 C -3.89481844941445 1.17280073406483 8.56406879523531 C -3.19950881215315 1.26636515468863 7.20789746430324 O -3.28183168175618 0.02070012769502 6.50230314300147 C -2.16545552673344 -0.73254328094221 6.42766700811520 O -1.07691785195653 -0.41768289526141 6.85345151362760 N -2.44583344038523 -1.88685212983833 5.78476925659202 C -1.46447077836452 -2.90628472846930 5.51669199853119 C -1.80055254973274 -4.31663028616120 6.06017935056221 C -2.39372882486272 -4.21133398761877 7.48004053855677 C -1.42491181567784 -3.59477817996444 8.49289021361563 C -0.00476903580907 -4.17496255774217 8.37524097680504 C 0.01512976274743 -5.42931600305347 7.50950966913107 C -0.45195681273200 -5.10224713108169 6.09122609885889 H 1.63767373226236 1.49660351735720 4.19759261919361 H 2.09655866981775 1.19787909964540 2.51736870950452 H 0.90044522363082 0.16407622835506 3.31173750596296 H -0.17351093428473 1.83187454024103 1.75100925139963 H 0.51992517011717 3.14085379965010 2.71346933888771 H -1.79982367146747 2.80935815199516 3.37259844460887 H -0.74597282450407 2.27396548368418 4.72142292031694 H -2.64689953442878 -1.28358986085680 3.70151133157868 H -4.32523870879818 -0.58380805144199 1.38992568007461 H -4.81310048798672 -1.66558656377289 2.71407336263659 H -4.86532680552813 -4.14798130903497 0.50881882973204 H -5.64158629291352 -2.58634800961758 0.76559940783592 H -5.56923124986487 -2.93315107778621 -1.59471465165379 H -3.86605576369831 -3.37571338192729 -1.58394051699321 H -4.21036412652850 -1.02888678608004 -2.35041980534954 H -4.99770714278181 -0.65251383017869 -0.82768408458640 H -2.87945705834047 -0.02437420208948 -0.14010359664116 H -2.10120655429825 -0.89912710733157 -1.44048186667553 H -2.04257386086040 -2.91547347111099 -0.32670511900845 H -1.56989948464203 -1.72925679931643 0.89625832997416 H -10.00998028534300 1.21067495686050 8.02820644671172 H -9.58660443184866 0.59243807743739 9.62529654013711 H -11.27857264974847 0.68356630865363 9.13492959123347 H -10.88545618288302 -1.04239910239136 7.38544295691235 H -10.46896388364443 -1.66157494915124 8.98564748455465 H -8.05802635687761 -1.17761578132023 8.55153788927112 H -8.47334115373085 -0.56354301469808 6.93938443175895 H -8.64399669000682 -4.74361637615577 6.42971651573983 H -6.64797294446687 -6.02814263082522 6.06177719537132 H -5.76983390611068 -4.48707316310664 5.81703153352416 H -7.52085489261622 -7.28066982564116 3.95144028694659 H -8.68651913223131 -6.14674094549427 4.58535794738317 H -9.25485731889434 -7.01798030907639 2.30039191609757 H -7.89858466378158 -6.10816489012084 1.65123797669253 H -9.56616957331065 -4.53233984432563 1.39289070611463 H -10.48214837967954 -5.08225020931837 2.78628088521936 H -9.27778723958292 -3.79402258424237 4.29306587901017 H -9.09321406923505 -2.79188116594132 2.86995420083856 H -6.94135871003875 -3.03544327640624 3.91845417123047 H -6.91468821216286 -3.87539456061540 2.36663458562800 H -4.41367618032977 2.44299527496577 10.22354357101771 H -4.45236206699833 3.25736120766051 8.65752363397668 H -2.90492199785742 2.88853734341109 9.42295841125154 H -3.36734835602521 0.44310623481811 9.18259126127983 H -4.91303161610203 0.81075016499531 8.40669027206793 H -2.14460573357097 1.53176950961418 7.32794422333049 H -3.69420117957765 2.00373870009224 6.56988192772567 H -3.41025170629384 -2.08359245408976 5.53113752098316 H -0.54129310875494 -2.54602976698962 5.97565562136967 H -1.31087287262262 -2.99346669157851 4.42458124775026 H -3.31004302664790 -3.61463909511038 7.43433531233781 H -2.67441139069648 -5.20911421104285 7.81776283927637 H -1.38729606306606 -2.51376570669989 8.35705210795522 H -1.82565041976713 -3.77794839723035 9.49085418464817 H 0.38465224848455 -4.40682547912653 9.36629436936243 H 0.66066861106549 -3.43093438997461 7.93335841578813 H -0.61385420823079 -6.19648197722351 7.96202989935771 H 1.03124100828955 -5.82282273533194 7.46145505744878 H -0.52613069753201 -6.02444889346403 5.51711226247689 H 0.31748828102932 -4.49694641248272 5.60900604719244 N -4.70432916398751 -2.92970192416955 4.46354981833741 H -5.23450413788416 -2.24405426233514 4.98786108020704 Bond Distances (Angstroems) --------------------------- N1-C2=1.4616 N1-Mo8=1.9463 N1-C32=1.4877 C2-N1=1.4616 C2-C3=1.5252 C2-H20=1.0969 C2-H21=1.0999 C3-C2=1.5252 C3-N4=1.4633 C3-H22=1.0963 C3-H23=1.0988 N4-C3=1.4633 N4-C5=1.4626 N4-Mo8=2.2320 N4-C11=1.4759 C5-N4=1.4626 C5-C6=1.5227 C5-H18=1.0943 C5-H19=1.0977 C6-C5=1.5227 C6-N7=1.4631 C6-H16=1.0927 C6-H17=1.0994 N7-C6=1.4631 N7-Mo8=1.9401 N7-C46=1.4843 Mo8-N1=1.9463 Mo8-N4=2.2320 Mo8-N7=1.9401 Mo8-N9=1.9434 Mo8-C10=2.8203 Mo8-N126=1.7293 N9-Mo8=1.9434 N9-C10=1.4617 N9-C60=1.4656 C10-Mo8=2.8203 C10-N9=1.4617 C10-C11=1.5375 C10-H12=1.1023 C10-H13=1.0921 C11-N4=1.4759 C11-C10=1.5375 C11-H14=1.0917 C11-H15=1.0942 H12-C10=1.1023 H13-C10=1.0921 H14-C11=1.0917 H15-C11=1.0942 H16-C6=1.0927 H17-C6=1.0994 H18-C5=1.0943 H19-C5=1.0977 H20-C2=1.0969 H21-C2=1.0999 H22-C3=1.0963 H23-C3=1.0988 C24-C25=1.5245 C24-H66=1.0873 C24-H67=1.0865 C24-H68=1.0883 C25-C24=1.5245 C25-C26=1.5270 C25-H69=1.0923 C25-H70=1.0903 C26-C25=1.5270 C26-O27=1.4348 C26-H71=1.0947 C26-H72=1.0914 O27-C26=1.4348 O27-C28=1.3488 C28-O27=1.3488 C28-O29=1.2109 C28-N30=1.3518 O29-C28=1.2109 N30-C28=1.3518 N30-C31=1.4451 N30-H73=1.0086 C31-N30=1.4451 C31-C32=1.5443 C31-H74=1.0897 C31-H75=1.0945 C32-N1=1.4877 C32-C31=1.5443 C32-C33=1.5562 C32-C37=1.5447 C33-C32=1.5562 C33-C34=1.5293 C33-H76=1.0945 C33-H77=1.0921 C34-C33=1.5293 C34-C35=1.5245 C34-H78=1.0906 C34-H79=1.0900 C35-C34=1.5245 C35-C36=1.5373 C35-H80=1.0897 C35-H81=1.0916 C36-C35=1.5373 C36-C37=1.5355 C36-H82=1.0899 C36-H83=1.0910 C37-C32=1.5447 C37-C36=1.5355 C37-H84=1.0869 C37-H85=1.0923 C38-C39=1.5239 C38-H86=1.0874 C38-H87=1.0873 C38-H88=1.0862 C39-C38=1.5239 C39-C40=1.5219 C39-H89=1.0908 C39-H90=1.0907 C40-C39=1.5219 C40-O41=1.4349 C40-H91=1.0957 C40-H92=1.0958 O41-C40=1.4349 O41-C42=1.3369 C42-O41=1.3369 C42-O43=1.2169 C42-N44=1.3523 O43-C42=1.2169 N44-C42=1.3523 N44-C45=1.4396 N44-H93=1.0096 C45-N44=1.4396 C45-C46=1.5638 C45-H94=1.0960 C45-H95=1.0983 C46-N7=1.4843 C46-C45=1.5638 C46-C47=1.5486 C46-C51=1.5489 C47-C46=1.5486 C47-C48=1.5297 C47-H96=1.0876 C47-H97=1.0906 C48-C47=1.5297 C48-C49=1.5315 C48-H98=1.0900 C48-H99=1.0893 C49-C48=1.5315 C49-C50=1.5332 C49-H100=1.0901 C49-H101=1.0901 C50-C49=1.5332 C50-C51=1.5296 C50-H102=1.0895 C50-H103=1.0909 C51-C46=1.5489 C51-C50=1.5296 C51-H104=1.0890 C51-H105=1.0943 C52-C53=1.5238 C52-H106=1.0864 C52-H107=1.0872 C52-H108=1.0872 C53-C52=1.5238 C53-C54=1.5269 C53-H109=1.0924 C53-H110=1.0921 C54-C53=1.5269 C54-O55=1.4340 C54-H111=1.0944 C54-H112=1.0934 O55-C54=1.4340 O55-C56=1.3488 C56-O55=1.3488 C56-O57=1.2105 C56-N58=1.3507 O57-C56=1.2105 N58-C56=1.3507 N58-C59=1.4402 N58-H113=1.0164 C59-N58=1.4402 C59-C60=1.5484 C59-H114=1.0921 C59-H115=1.1063 C60-N9=1.4656 C60-C59=1.5484 C60-C61=1.5424 C60-C65=1.5610 C61-C60=1.5424 C61-C62=1.5312 C61-H116=1.0944 C61-H117=1.0901 C62-C61=1.5312 C62-C63=1.5386 C62-H118=1.0902 C62-H119=1.0909 C63-C62=1.5386 C63-C64=1.5242 C63-H120=1.0898 C63-H121=1.0916 C64-C63=1.5242 C64-C65=1.5286 C64-H122=1.0904 C64-H123=1.0907 C65-C60=1.5610 C65-C64=1.5286 C65-H124=1.0888 C65-H125=1.0913 H66-C24=1.0873 H67-C24=1.0865 H68-C24=1.0883 H69-C25=1.0923 H70-C25=1.0903 H71-C26=1.0947 H72-C26=1.0914 H73-N30=1.0086 H74-C31=1.0897 H75-C31=1.0945 H76-C33=1.0945 H77-C33=1.0921 H78-C34=1.0906 H79-C34=1.0900 H80-C35=1.0897 H81-C35=1.0916 H82-C36=1.0899 H83-C36=1.0910 H84-C37=1.0869 H85-C37=1.0923 H86-C38=1.0874 H87-C38=1.0873 H88-C38=1.0862 H89-C39=1.0908 H90-C39=1.0907 H91-C40=1.0957 H92-C40=1.0958 H93-N44=1.0096 H94-C45=1.0960 H95-C45=1.0983 H96-C47=1.0876 H97-C47=1.0906 H98-C48=1.0900 H99-C48=1.0893 H100-C49=1.0901 H101-C49=1.0901 H102-C50=1.0895 H103-C50=1.0909 H104-C51=1.0890 H105-C51=1.0943 H106-C52=1.0864 H107-C52=1.0872 H108-C52=1.0872 H109-C53=1.0924 H110-C53=1.0921 H111-C54=1.0944 H112-C54=1.0934 H113-N58=1.0164 H114-C59=1.0921 H115-C59=1.1063 H116-C61=1.0944 H117-C61=1.0901 H118-C62=1.0902 H119-C62=1.0909 H120-C63=1.0898 H121-C63=1.0916 H122-C64=1.0904 H123-C64=1.0907 H124-C65=1.0888 H125-C65=1.0913 N126-Mo8=1.7293 N126-H127=1.0130 H127-N126=1.0130 C H Rav=1.0920 sigma=0.0039 Rmin=1.0862 Rmax=1.1063 69 C C Rav=1.5355 sigma=0.0116 Rmin=1.5219 Rmax=1.5638 30 N H Rav=1.0119 sigma=0.0031 Rmin=1.0086 Rmax=1.0164 4 N C Rav=1.4404 sigma=0.0463 Rmin=1.3507 Rmax=1.4877 15 O C Rav=1.3307 sigma=0.0912 Rmin=1.2105 Rmax=1.4349 9 Mo C Rav=2.8203 sigma=0.0000 Rmin=2.8203 Rmax=2.8203 1 Mo N Rav=1.9582 sigma=0.1600 Rmin=1.7293 Rmax=2.2320 5 selected bond angles (degree) -------------------- Mo8-N1-C2=118.23 C32-N1-C2=111.24 C32-N1-Mo8=128.90 C3-C2-N1=110.86 H20-C2-N1=110.85 H20-C2-C3=107.42 H21-C2-N1=109.93 H21-C2-C3=110.21 H21-C2-H20=107.49 N4-C3-C2=109.62 H22-C3-C2=108.88 H22-C3-N4=108.09 H23-C3-C2=110.11 H23-C3-N4=111.39 H23-C3-H22=108.69 C5-N4-C3=112.50 Mo8-N4-C3=103.82 Mo8-N4-C5=106.52 C11-N4-C3=110.67 C11-N4-C5=111.21 C11-N4-Mo8=111.84 C6-C5-N4=106.20 H18-C5-N4=109.45 H18-C5-C6=109.55 H19-C5-N4=111.97 H19-C5-C6=111.36 H19-C5-H18=108.28 N7-C6-C5=108.80 H16-C6-C5=108.67 H16-C6-N7=111.68 H17-C6-C5=110.11 H17-C6-N7=109.65 H17-C6-H16=107.93 Mo8-N7-C6=121.71 C46-N7-C6=114.32 C46-N7-Mo8=123.94 N4-Mo8-N1= 79.53 N7-Mo8-N1=116.16 N7-Mo8-N4= 76.14 N9-Mo8-N1=116.71 N9-Mo8-N4= 73.36 N9-Mo8-N7=111.03 C10-Mo8-N1=125.83 C10-Mo8-N4= 55.75 C10-Mo8-N7= 83.65 C10-Mo8-N9= 28.93 N126-Mo8-N1=105.62 N126-Mo8-N4=174.86 N126-Mo8-N7=101.20 N126-Mo8-N9=103.86 N126-Mo8-C10=119.86 C10-N9-Mo8=111.05 C60-N9-Mo8=134.22 C60-N9-C10=114.50 N9-C10-Mo8= 40.02 C11-C10-Mo8= 85.33 C11-C10-N9=107.53 H12-C10-Mo8= 87.73 H12-C10-N9=109.74 H12-C10-C11=110.21 H13-C10-Mo8=152.03 H13-C10-N9=112.01 H13-C10-C11=110.34 H13-C10-H12=107.03 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=352.48 C3-C2-N1-C32=185.71 H20-C2-N1-Mo8=233.28 H20-C2-N1-C32= 66.51 H21-C2-N1-Mo8=114.58 H21-C2-N1-C32=307.81 N4-C3-C2-N1= 36.89 N4-C3-C2-H20=158.13 N4-C3-C2-H21=274.95 H22-C3-C2-N1=278.84 H22-C3-C2-H20= 40.08 H22-C3-C2-H21=156.90 H23-C3-C2-N1=159.77 H23-C3-C2-H20=281.01 H23-C3-C2-H21= 37.83 C5-N4-C3-C2= 70.24 C5-N4-C3-H22=188.77 C5-N4-C3-H23=308.12 Mo8-N4-C3-C2=315.47 Mo8-N4-C3-H22= 74.01 Mo8-N4-C3-H23=193.35 C11-N4-C3-C2=195.32 C11-N4-C3-H22=313.86 C11-N4-C3-H23= 73.20 C6-C5-N4-C3=198.91 C6-C5-N4-Mo8=312.03 C6-C5-N4-C11= 74.13 H18-C5-N4-C3=317.09 H18-C5-N4-Mo8= 70.21 H18-C5-N4-C11=192.30 H19-C5-N4-C3= 77.16 H19-C5-N4-Mo8=190.28 H19-C5-N4-C11=312.37 N7-C6-C5-N4= 39.75 N7-C6-C5-H18=281.64 N7-C6-C5-H19=161.89 H16-C6-C5-N4=161.55 H16-C6-C5-H18= 43.43 H16-C6-C5-H19=283.68 H17-C6-C5-N4=279.56 H17-C6-C5-H18=161.45 H17-C6-C5-H19= 41.70 Mo8-N7-C6-C5=348.77 Mo8-N7-C6-H16=228.82 Mo8-N7-C6-H17=109.24 C46-N7-C6-C5=167.20 C46-N7-C6-H16= 47.26 C46-N7-C6-H17=287.68 N4-Mo8-N1-C2=346.24 N4-Mo8-N1-C32=150.32 N7-Mo8-N1-C2=277.47 N7-Mo8-N1-C32= 81.55 N9-Mo8-N1-C2= 51.47 N9-Mo8-N1-C32=215.56 C10-Mo8-N1-C2= 19.16 C10-Mo8-N1-C32=183.25 N126-Mo8-N1-C2=166.25 N126-Mo8-N1-C32=330.34 N1-Mo8-N4-C3= 32.35 N1-Mo8-N4-C5=273.40 N1-Mo8-N4-C11=151.71 N7-Mo8-N4-C3=152.84 N7-Mo8-N4-C5= 33.89 N7-Mo8-N4-C11=272.19 N9-Mo8-N4-C3=270.19 N9-Mo8-N4-C5=151.24 N9-Mo8-N4-C11= 29.54 C10-Mo8-N4-C3=244.57 C10-Mo8-N4-C5=125.61 C10-Mo8-N4-C11= 3.92 N126-Mo8-N4-C3=212.21 N126-Mo8-N4-C5= 93.26 N126-Mo8-N4-C11=331.57 N1-Mo8-N7-C6= 58.57 N1-Mo8-N7-C46=240.29 N4-Mo8-N7-C6=347.83 N4-Mo8-N7-C46=169.55 N9-Mo8-N7-C6=282.08 N9-Mo8-N7-C46=103.80 C10-Mo8-N7-C6=291.59 C10-Mo8-N7-C46=113.31 N126-Mo8-N7-C6=172.34 N126-Mo8-N7-C46=354.06 C10-N9-Mo8-N1=243.62 C10-N9-Mo8-N4=312.35 C10-N9-Mo8-N7= 19.86 C10-N9-Mo8-N126=127.86 C60-N9-Mo8-N1= 69.55 C60-N9-Mo8-N4=138.28 C60-N9-Mo8-N7=205.78 C60-N9-Mo8-C10=185.93 C60-N9-Mo8-N126=313.79 Mo8-C10-N9-C60=175.34 C11-C10-N9-Mo8= 59.39 C11-C10-N9-C60=234.73 H12-C10-N9-Mo8=299.51 H12-C10-N9-C60=114.85 H13-C10-N9-Mo8=180.79 H13-C10-N9-C60=356.12 CMA Distance (Angstroems) --------------------------- R(CMA): 0.6154 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 295 : : # atomic orbitals 294 : : # shells 182 : : # electrons 310 : : 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 -172.6935029 -0.172694E+03 0.204E-04 2.16 0.0 T 2 -172.6935029 0.175351E-08 0.509E-04 2.16 17.4 T 3 -172.6935029 -0.237569E-08 0.554E-05 2.16 160.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7800837 -21.2272 ... ... ... ... 149 2.0000 -0.4419134 -12.0251 150 2.0000 -0.4409486 -11.9988 151 2.0000 -0.4393303 -11.9548 152 2.0000 -0.4365033 -11.8779 153 2.0000 -0.4256052 -11.5813 154 2.0000 -0.4191031 -11.4044 155 2.0000 -0.4053073 -11.0290 (HOMO) 156 -0.3257815 -8.8650 (LUMO) 157 -0.3071596 -8.3582 158 -0.2417735 -6.5790 159 -0.2407562 -6.5513 160 -0.2362218 -6.4279 ... ... ... 294 2.2061273 60.0318 ------------------------------------------------------------- HL-Gap 0.0795258 Eh 2.1640 eV Fermi-level -0.3655444 Eh -9.9470 eV SCC (total) 0 d, 0 h, 0 min, 0.206 sec SCC setup ... 0 min, 0.004 sec ( 2.016%) Dispersion ... 0 min, 0.005 sec ( 2.507%) classical contributions ... 0 min, 0.000 sec ( 0.224%) integral evaluation ... 0 min, 0.020 sec ( 9.899%) iterations ... 0 min, 0.059 sec ( 28.523%) molecular gradient ... 0 min, 0.115 sec ( 55.776%) printout ... 0 min, 0.002 sec ( 1.006%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -170.667423587135 Eh :: :: total w/o Gsasa/hb -170.622169981565 Eh :: :: gradient norm 0.000516593295 Eh/a0 :: :: HOMO-LUMO gap 2.164007129459 eV :: ::.................................................:: :: SCC energy -172.693502911185 Eh :: :: -> isotropic ES 0.336270904219 Eh :: :: -> anisotropic ES -0.000638646592 Eh :: :: -> anisotropic XC 0.068732120286 Eh :: :: -> dispersion -0.161644692443 Eh :: :: -> Gsolv -0.114191124614 Eh :: :: -> Gelec -0.068937519045 Eh :: :: -> Gsasa -0.049777485441 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.016881203168 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00052 estimated CPU time 72.93 min estimated wall time 9.12 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -2.41 9.17 12.37 16.15 18.70 20.92 eigval : 24.60 28.41 29.42 32.68 39.36 40.38 eigval : 42.16 45.50 53.90 57.09 63.07 65.51 eigval : 67.60 72.51 75.72 78.71 80.00 87.66 eigval : 89.08 102.02 109.78 111.06 117.37 130.57 eigval : 137.83 146.23 153.43 159.31 163.77 165.21 eigval : 173.09 179.10 184.83 197.00 197.47 207.07 eigval : 209.31 215.64 217.73 228.21 231.71 236.55 eigval : 239.82 243.80 249.24 254.21 256.29 260.00 eigval : 266.84 271.32 272.19 276.13 290.38 301.50 eigval : 303.01 315.66 321.42 326.77 336.78 342.38 eigval : 348.95 357.72 362.67 380.34 388.78 398.61 eigval : 402.54 404.98 407.01 419.34 432.86 435.40 eigval : 450.04 457.13 458.28 466.28 473.20 479.02 eigval : 486.73 490.64 508.37 512.21 536.94 554.08 eigval : 554.44 562.11 563.98 571.77 575.81 581.38 eigval : 607.87 622.92 625.94 638.29 646.63 673.72 eigval : 677.54 678.58 681.66 688.55 689.15 746.95 eigval : 757.89 761.75 778.95 786.38 788.61 793.37 eigval : 801.06 804.70 815.83 820.09 824.46 842.53 eigval : 850.16 852.20 855.75 873.06 884.88 887.88 eigval : 894.81 896.49 902.47 904.25 906.46 911.16 eigval : 913.43 917.93 927.15 936.45 939.83 948.40 eigval : 952.79 963.37 964.97 968.98 970.10 970.90 eigval : 972.38 973.32 976.49 980.87 984.23 986.12 eigval : 992.85 1004.02 1007.61 1010.24 1014.06 1016.05 eigval : 1032.14 1032.32 1037.73 1047.55 1052.30 1062.70 eigval : 1067.58 1071.40 1078.36 1087.92 1088.44 1091.33 eigval : 1092.39 1093.74 1096.46 1097.77 1106.10 1112.13 eigval : 1113.19 1116.74 1119.63 1121.23 1128.37 1129.81 eigval : 1135.54 1136.38 1137.14 1139.89 1140.05 1145.41 eigval : 1145.88 1146.18 1149.14 1150.27 1153.22 1155.88 eigval : 1156.71 1159.31 1161.14 1165.06 1165.59 1170.20 eigval : 1177.40 1178.91 1188.50 1192.87 1198.81 1199.36 eigval : 1203.93 1210.86 1219.60 1223.00 1226.64 1227.62 eigval : 1228.79 1231.39 1232.44 1234.55 1235.90 1240.52 eigval : 1241.81 1247.03 1248.91 1251.90 1253.61 1257.27 eigval : 1258.06 1261.77 1264.24 1264.49 1268.63 1290.18 eigval : 1290.65 1303.84 1305.62 1306.67 1312.18 1312.96 eigval : 1317.92 1321.80 1323.13 1324.87 1326.07 1327.75 eigval : 1328.34 1334.72 1337.11 1337.51 1341.10 1341.98 eigval : 1345.69 1346.92 1347.45 1348.65 1349.11 1349.77 eigval : 1350.89 1352.26 1354.19 1358.90 1361.26 1399.15 eigval : 1402.20 1409.36 1411.35 1411.55 1416.73 1421.01 eigval : 1423.72 1427.96 1428.39 1441.34 1453.38 1458.24 eigval : 1464.60 1465.69 1471.05 1471.54 1472.73 1474.94 eigval : 1477.99 1478.93 1481.55 1482.80 1482.91 1485.77 eigval : 1489.23 1489.51 1489.74 1490.75 1491.49 1493.40 eigval : 1493.93 1496.21 1498.92 1499.48 1500.55 1501.26 eigval : 1510.01 1512.11 1512.57 1517.76 1521.50 1724.72 eigval : 1748.60 1755.39 2780.71 2835.89 2867.34 2876.55 eigval : 2901.23 2903.57 2914.51 2916.42 2917.62 2920.68 eigval : 2926.26 2933.55 2935.68 2937.98 2941.31 2945.51 eigval : 2946.30 2947.54 2950.88 2955.64 2958.29 2968.66 eigval : 2969.47 2971.60 2971.87 2972.61 2974.22 2975.17 eigval : 2975.52 2976.09 2980.84 2982.58 2983.77 2985.22 eigval : 2986.02 2987.31 2988.15 2988.33 2990.69 2992.14 eigval : 2992.92 2993.25 2998.45 3000.21 3001.03 3001.47 eigval : 3002.08 3002.51 3003.04 3008.09 3008.34 3011.32 eigval : 3011.76 3013.24 3014.50 3015.40 3016.50 3017.20 eigval : 3028.38 3029.26 3031.10 3037.93 3039.77 3042.08 eigval : 3043.44 3043.69 3049.38 3052.26 3055.17 3270.16 eigval : 3393.63 3432.56 3437.05 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7800838 -21.2272 ... ... ... ... 143 2.0000 -0.4542297 -12.3602 144 2.0000 -0.4537191 -12.3463 145 2.0000 -0.4525879 -12.3155 146 2.0000 -0.4509927 -12.2721 147 2.0000 -0.4493810 -12.2283 148 2.0000 -0.4444441 -12.0939 149 2.0000 -0.4419135 -12.0251 150 2.0000 -0.4409486 -11.9988 151 2.0000 -0.4393303 -11.9548 152 2.0000 -0.4365032 -11.8779 153 2.0000 -0.4256052 -11.5813 154 2.0000 -0.4191031 -11.4044 155 2.0000 -0.4053072 -11.0290 (HOMO) 156 -0.3257817 -8.8650 (LUMO) 157 -0.3071597 -8.3582 158 -0.2417735 -6.5790 159 -0.2407564 -6.5513 160 -0.2362219 -6.4279 161 -0.2348809 -6.3914 162 -0.2339861 -6.3671 163 -0.1377541 -3.7485 164 -0.0940013 -2.5579 165 -0.0810047 -2.2043 166 -0.0769889 -2.0950 ... ... ... 294 2.2061272 60.0318 ------------------------------------------------------------- HL-Gap 0.0795255 Eh 2.1640 eV Fermi-level -0.3655444 Eh -9.9470 eV # Z covCN q C6AA α(0) 1 7 N 2.672 -0.281 27.265 7.755 2 6 C 3.862 0.001 20.532 6.444 3 6 C 3.866 -0.019 20.873 6.497 4 7 N 3.535 -0.135 23.919 7.264 5 6 C 3.835 -0.020 20.913 6.506 6 6 C 3.830 -0.008 20.692 6.472 7 7 N 2.676 -0.254 26.601 7.660 8 42 Mo 5.007 0.667 353.697 38.681 9 7 N 2.678 -0.290 27.463 7.783 10 6 C 3.973 -0.007 20.626 6.453 11 6 C 3.792 -0.027 21.069 6.537 12 1 H 0.923 0.067 2.120 2.277 13 1 H 0.924 0.088 1.900 2.155 14 1 H 0.924 0.097 1.811 2.104 15 1 H 0.924 0.086 1.917 2.165 16 1 H 0.924 0.097 1.812 2.105 17 1 H 0.923 0.076 2.025 2.225 18 1 H 0.924 0.087 1.907 2.160 19 1 H 0.924 0.093 1.850 2.127 20 1 H 0.924 0.069 2.099 2.266 21 1 H 0.923 0.070 2.088 2.260 22 1 H 0.924 0.080 1.981 2.201 23 1 H 0.923 0.090 1.880 2.144 24 6 C 3.752 -0.110 22.663 6.789 25 6 C 3.799 -0.065 21.744 6.639 26 6 C 3.696 0.077 19.460 6.310 27 8 O 1.707 -0.325 19.439 5.953 28 6 C 2.650 0.407 20.138 7.342 29 8 O 0.857 -0.493 23.626 6.517 30 7 N 2.687 -0.245 26.382 7.628 31 6 C 3.748 -0.002 20.683 6.487 32 6 C 3.870 0.069 19.389 6.261 33 6 C 3.806 -0.075 21.929 6.666 34 6 C 3.803 -0.066 21.767 6.642 35 6 C 3.803 -0.068 21.792 6.646 36 6 C 3.801 -0.069 21.824 6.651 37 6 C 3.806 -0.072 21.865 6.657 38 6 C 3.753 -0.117 22.792 6.808 39 6 C 3.800 -0.066 21.761 6.642 40 6 C 3.700 0.081 19.386 6.297 41 8 O 1.708 -0.293 18.871 5.865 42 6 C 2.653 0.402 20.217 7.356 43 8 O 0.857 -0.517 24.175 6.592 44 7 N 2.686 -0.187 25.049 7.433 45 6 C 3.743 -0.013 20.881 6.519 46 6 C 3.890 0.060 19.518 6.281 47 6 C 3.808 -0.083 22.071 6.688 48 6 C 3.802 -0.066 21.764 6.642 49 6 C 3.803 -0.069 21.810 6.649 50 6 C 3.802 -0.063 21.714 6.634 51 6 C 3.807 -0.071 21.862 6.656 52 6 C 3.753 -0.118 22.820 6.812 53 6 C 3.799 -0.063 21.704 6.633 54 6 C 3.695 0.074 19.504 6.318 55 8 O 1.708 -0.327 19.462 5.956 56 6 C 2.647 0.413 20.053 7.326 57 8 O 0.857 -0.495 23.678 6.524 58 7 N 2.686 -0.262 26.782 7.686 59 6 C 3.746 0.011 20.459 6.452 60 6 C 3.856 0.073 19.327 6.252 61 6 C 3.805 -0.067 21.785 6.645 62 6 C 3.801 -0.063 21.716 6.635 63 6 C 3.803 -0.066 21.770 6.643 64 6 C 3.802 -0.066 21.764 6.642 65 6 C 3.806 -0.081 22.048 6.684 66 1 H 0.925 0.048 2.339 2.392 67 1 H 0.925 0.056 2.249 2.345 68 1 H 0.925 0.034 2.529 2.487 69 1 H 0.924 0.048 2.339 2.392 70 1 H 0.924 0.061 2.192 2.315 71 1 H 0.924 0.053 2.283 2.363 72 1 H 0.924 0.063 2.162 2.299 73 1 H 0.860 0.233 0.950 1.527 74 1 H 0.925 0.088 1.895 2.153 75 1 H 0.924 0.071 2.070 2.250 76 1 H 0.924 0.060 2.197 2.318 77 1 H 0.924 0.050 2.317 2.381 78 1 H 0.924 0.057 2.235 2.338 79 1 H 0.925 0.057 2.239 2.340 80 1 H 0.925 0.052 2.297 2.370 81 1 H 0.924 0.034 2.526 2.486 82 1 H 0.925 0.040 2.448 2.447 83 1 H 0.924 0.050 2.319 2.381 84 1 H 0.925 0.065 2.138 2.286 85 1 H 0.924 0.031 2.568 2.506 86 1 H 0.925 0.046 2.370 2.408 87 1 H 0.925 0.047 2.359 2.402 88 1 H 0.925 0.058 2.217 2.328 89 1 H 0.924 0.060 2.201 2.320 90 1 H 0.924 0.061 2.191 2.315 91 1 H 0.924 0.049 2.328 2.386 92 1 H 0.924 0.048 2.344 2.394 93 1 H 0.860 0.201 1.100 1.643 94 1 H 0.924 0.071 2.078 2.254 95 1 H 0.924 0.095 1.829 2.115 96 1 H 0.925 0.063 2.160 2.298 97 1 H 0.924 0.064 2.156 2.296 98 1 H 0.925 0.058 2.218 2.329 99 1 H 0.925 0.050 2.324 2.384 100 1 H 0.925 0.049 2.336 2.390 101 1 H 0.925 0.048 2.345 2.395 102 1 H 0.925 0.038 2.478 2.462 103 1 H 0.924 0.045 2.380 2.413 104 1 H 0.925 0.047 2.352 2.398 105 1 H 0.924 0.070 2.086 2.259 106 1 H 0.925 0.061 2.189 2.314 107 1 H 0.925 0.051 2.312 2.378 108 1 H 0.925 0.050 2.318 2.381 109 1 H 0.924 0.045 2.390 2.417 110 1 H 0.924 0.050 2.314 2.379 111 1 H 0.924 0.059 2.216 2.328 112 1 H 0.924 0.056 2.242 2.342 113 1 H 0.860 0.256 0.862 1.454 114 1 H 0.924 0.086 1.921 2.167 115 1 H 0.922 0.051 2.308 2.376 116 1 H 0.924 0.028 2.617 2.530 117 1 H 0.925 0.061 2.188 2.313 118 1 H 0.925 0.026 2.638 2.540 119 1 H 0.924 0.047 2.363 2.404 120 1 H 0.925 0.050 2.315 2.380 121 1 H 0.924 0.036 2.505 2.475 122 1 H 0.924 0.053 2.285 2.364 123 1 H 0.924 0.057 2.237 2.339 124 1 H 0.925 0.063 2.166 2.301 125 1 H 0.924 0.047 2.353 2.399 126 7 N 1.717 -0.508 34.511 8.689 127 1 H 0.860 0.203 1.089 1.635 Mol. C6AA /au·bohr⁶ : 139294.118355 Mol. C8AA /au·bohr⁸ : 3423486.429727 Mol. α(0) /au : 563.166619 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 3.357 -- 8 Mo 1.122 2 C 0.991 32 C 0.958 2 6 C 3.979 -- 1 N 0.991 3 C 0.986 20 H 0.951 21 H 0.947 3 6 C 3.966 -- 2 C 0.986 4 N 0.971 23 H 0.959 22 H 0.945 4 7 N 3.441 -- 3 C 0.971 5 C 0.967 11 C 0.963 8 Mo 0.371 5 6 C 3.962 -- 6 C 0.989 4 N 0.967 19 H 0.958 18 H 0.939 6 6 C 3.972 -- 5 C 0.989 7 N 0.985 17 H 0.941 16 H 0.941 7 7 N 3.408 -- 8 Mo 1.197 6 C 0.985 46 C 0.963 8 42 Mo 7.182 -- 126 N 2.087 7 N 1.197 1 N 1.122 9 N 1.079 4 N 0.371 9 7 N 3.327 -- 8 Mo 1.079 10 C 0.988 60 C 0.974 10 6 C 3.978 -- 9 N 0.988 11 C 0.978 13 H 0.953 12 H 0.928 11 6 C 3.959 -- 10 C 0.978 4 N 0.963 15 H 0.962 14 H 0.957 12 1 H 0.994 -- 10 C 0.928 13 1 H 0.992 -- 10 C 0.953 14 1 H 0.989 -- 11 C 0.957 15 1 H 0.992 -- 11 C 0.962 16 1 H 0.990 -- 6 C 0.941 17 1 H 0.993 -- 6 C 0.941 18 1 H 0.992 -- 5 C 0.939 19 1 H 0.990 -- 5 C 0.958 20 1 H 0.994 -- 2 C 0.951 21 1 H 0.994 -- 2 C 0.947 22 1 H 0.993 -- 3 C 0.945 23 1 H 0.990 -- 3 C 0.959 24 6 C 3.994 -- 25 C 1.020 68 H 0.988 66 H 0.987 67 H 0.985 25 6 C 3.992 -- 24 C 1.020 26 C 1.000 69 H 0.976 70 H 0.972 26 6 C 3.911 -- 25 C 1.000 71 H 0.970 72 H 0.970 27 O 0.925 27 8 O 2.229 -- 28 C 1.069 26 C 0.925 29 O 0.131 28 6 C 3.940 -- 29 O 1.610 30 N 1.212 27 O 1.069 29 8 O 1.950 -- 28 C 1.610 30 N 0.162 27 O 0.131 30 7 N 3.380 -- 28 C 1.212 31 C 0.986 73 H 0.885 29 O 0.162 31 6 C 3.955 -- 30 N 0.986 32 C 0.960 74 H 0.957 75 H 0.918 32 6 C 3.969 -- 37 C 0.977 31 C 0.960 1 N 0.958 33 C 0.955 33 6 C 3.986 -- 34 C 1.007 77 H 0.965 32 C 0.955 76 H 0.947 34 6 C 3.992 -- 35 C 1.010 33 C 1.007 79 H 0.974 78 H 0.973 35 6 C 3.995 -- 34 C 1.010 36 C 1.002 81 H 0.978 80 H 0.978 36 6 C 3.992 -- 37 C 1.002 35 C 1.002 83 H 0.978 82 H 0.976 37 6 C 3.990 -- 36 C 1.002 32 C 0.977 85 H 0.972 84 H 0.968 38 6 C 3.992 -- 39 C 1.017 86 H 0.987 87 H 0.987 88 H 0.985 39 6 C 3.988 -- 38 C 1.017 40 C 1.004 89 H 0.975 90 H 0.975 40 6 C 3.910 -- 39 C 1.004 92 H 0.971 91 H 0.970 41 O 0.923 41 8 O 2.258 -- 42 C 1.100 40 C 0.923 43 O 0.130 42 6 C 3.941 -- 43 O 1.576 44 N 1.214 41 O 1.100 43 8 O 1.932 -- 42 C 1.576 44 N 0.158 41 O 0.130 44 7 N 3.416 -- 42 C 1.214 45 C 1.003 93 H 0.928 43 O 0.158 45 6 C 3.958 -- 44 N 1.003 94 H 0.961 46 C 0.942 95 H 0.907 46 6 C 3.966 -- 47 C 0.976 7 N 0.963 51 C 0.960 45 C 0.942 47 6 C 3.987 -- 48 C 1.007 46 C 0.976 96 H 0.967 97 H 0.966 48 6 C 3.994 -- 47 C 1.007 49 C 1.005 98 H 0.975 99 H 0.967 49 6 C 3.994 -- 48 C 1.005 50 C 1.004 100 H 0.980 101 H 0.980 50 6 C 3.993 -- 51 C 1.004 49 C 1.004 103 H 0.976 102 H 0.975 51 6 C 3.989 -- 50 C 1.004 46 C 0.960 104 H 0.948 105 H 0.946 52 6 C 3.991 -- 53 C 1.017 108 H 0.987 107 H 0.987 106 H 0.985 53 6 C 3.991 -- 52 C 1.017 54 C 0.999 109 H 0.977 110 H 0.977 54 6 C 3.908 -- 53 C 0.999 112 H 0.970 111 H 0.968 55 O 0.925 55 8 O 2.227 -- 56 C 1.069 54 C 0.925 57 O 0.131 56 6 C 3.939 -- 57 O 1.609 58 N 1.210 55 O 1.069 57 8 O 1.949 -- 56 C 1.609 58 N 0.161 55 O 0.131 58 7 N 3.383 -- 56 C 1.210 59 C 0.990 113 H 0.834 57 O 0.161 59 6 C 3.958 -- 58 N 0.990 114 H 0.960 60 C 0.958 115 H 0.922 60 6 C 3.970 -- 9 N 0.974 61 C 0.966 59 C 0.958 65 C 0.958 61 6 C 3.990 -- 62 C 1.005 117 H 0.968 60 C 0.966 116 H 0.965 62 6 C 3.993 -- 61 C 1.005 63 C 1.000 118 H 0.980 119 H 0.978 63 6 C 3.995 -- 64 C 1.011 62 C 1.000 121 H 0.979 120 H 0.978 64 6 C 3.992 -- 63 C 1.011 65 C 1.008 122 H 0.974 123 H 0.973 65 6 C 3.989 -- 64 C 1.008 125 H 0.972 124 H 0.962 60 C 0.958 66 1 H 0.998 -- 24 C 0.987 67 1 H 0.997 -- 24 C 0.985 68 1 H 0.999 -- 24 C 0.988 69 1 H 0.998 -- 25 C 0.976 70 1 H 0.996 -- 25 C 0.972 71 1 H 0.997 -- 26 C 0.970 72 1 H 0.995 -- 26 C 0.970 73 1 H 0.945 -- 30 N 0.885 74 1 H 0.991 -- 31 C 0.957 75 1 H 0.994 -- 31 C 0.918 76 1 H 0.995 -- 33 C 0.947 77 1 H 0.997 -- 33 C 0.965 78 1 H 0.995 -- 34 C 0.973 79 1 H 0.996 -- 34 C 0.974 80 1 H 0.997 -- 35 C 0.978 81 1 H 0.999 -- 35 C 0.978 82 1 H 0.998 -- 36 C 0.976 83 1 H 0.997 -- 36 C 0.978 84 1 H 0.996 -- 37 C 0.968 85 1 H 0.999 -- 37 C 0.972 86 1 H 0.998 -- 38 C 0.987 87 1 H 0.998 -- 38 C 0.987 88 1 H 0.996 -- 38 C 0.985 89 1 H 0.996 -- 39 C 0.975 90 1 H 0.996 -- 39 C 0.975 91 1 H 0.997 -- 40 C 0.970 92 1 H 0.998 -- 40 C 0.971 93 1 H 0.958 -- 44 N 0.928 94 1 H 0.994 -- 45 C 0.961 95 1 H 0.990 -- 45 C 0.907 96 1 H 0.996 -- 47 C 0.967 97 1 H 0.996 -- 47 C 0.966 98 1 H 0.996 -- 48 C 0.975 99 1 H 0.997 -- 48 C 0.967 100 1 H 0.998 -- 49 C 0.980 101 1 H 0.997 -- 49 C 0.980 102 1 H 0.998 -- 50 C 0.975 103 1 H 0.997 -- 50 C 0.976 104 1 H 0.997 -- 51 C 0.948 105 1 H 0.994 -- 51 C 0.946 106 1 H 0.996 -- 52 C 0.985 107 1 H 0.997 -- 52 C 0.987 108 1 H 0.997 -- 52 C 0.987 109 1 H 0.998 -- 53 C 0.977 110 1 H 0.997 -- 53 C 0.977 111 1 H 0.997 -- 54 C 0.968 112 1 H 0.996 -- 54 C 0.970 113 1 H 0.934 -- 58 N 0.834 114 1 H 0.992 -- 59 C 0.960 115 1 H 0.996 -- 59 C 0.922 116 1 H 0.999 -- 61 C 0.965 117 1 H 0.996 -- 61 C 0.968 118 1 H 0.999 -- 62 C 0.980 119 1 H 0.997 -- 62 C 0.978 120 1 H 0.997 -- 63 C 0.978 121 1 H 0.999 -- 63 C 0.979 122 1 H 0.997 -- 64 C 0.974 123 1 H 0.995 -- 64 C 0.973 124 1 H 0.995 -- 65 C 0.962 125 1 H 0.997 -- 65 C 0.972 126 7 N 3.351 -- 8 Mo 2.087 127 H 0.895 127 1 H 0.957 -- 126 N 0.895 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -9.108 -13.039 6.200 full: -9.074 -13.121 6.520 43.803 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 8.672 152.102 67.837 -104.531 -112.522 -76.509 q+dip: 4.323 152.323 67.361 -112.303 -118.698 -71.684 full: 3.886 151.603 68.391 -112.430 -117.699 -72.277 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 846.0082186 center of mass at/Å : -4.0909856 -2.8686739 4.3846727 moments of inertia/u·Å² : 0.1049950E+05 0.1131894E+05 0.1350234E+05 rotational constants/cm⁻¹ : 0.1605565E-02 0.1489330E-02 0.1248497E-02 * 119 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4616070 2 6 C 3 6 C 1.5252440 3 6 C 4 7 N 1.4633208 4 7 N 5 6 C 1.4626124 5 6 C 6 6 C 1.5227365 6 6 C 7 7 N 1.4631202 1 7 N 8 42 Mo 1.9462551 (max) 7 7 N 8 42 Mo 1.9400694 8 42 Mo 9 7 N 1.9433534 9 7 N 10 6 C 1.4616901 4 7 N 11 6 C 1.4759028 10 6 C 11 6 C 1.5375201 10 6 C 12 1 H 1.1022523 10 6 C 13 1 H 1.0921329 11 6 C 14 1 H 1.0916774 11 6 C 15 1 H 1.0941963 6 6 C 16 1 H 1.0927010 6 6 C 17 1 H 1.0994051 5 6 C 18 1 H 1.0942611 5 6 C 19 1 H 1.0977360 2 6 C 20 1 H 1.0969444 2 6 C 21 1 H 1.0999085 3 6 C 22 1 H 1.0963448 3 6 C 23 1 H 1.0988056 24 6 C 25 6 C 1.5245389 25 6 C 26 6 C 1.5270034 26 6 C 27 8 O 1.4348283 27 8 O 28 6 C 1.3488204 28 6 C 29 8 O 1.2109166 28 6 C 30 7 N 1.3517949 30 7 N 31 6 C 1.4451394 33 6 C 34 6 C 1.5292776 34 6 C 35 6 C 1.5245256 35 6 C 36 6 C 1.5373325 36 6 C 37 6 C 1.5354507 38 6 C 39 6 C 1.5239160 39 6 C 40 6 C 1.5219114 40 6 C 41 8 O 1.4349362 41 8 O 42 6 C 1.3369137 42 6 C 43 8 O 1.2169115 42 6 C 44 7 N 1.3522733 44 7 N 45 6 C 1.4395716 47 6 C 48 6 C 1.5296700 48 6 C 49 6 C 1.5315328 49 6 C 50 6 C 1.5332459 50 6 C 51 6 C 1.5296125 52 6 C 53 6 C 1.5238477 53 6 C 54 6 C 1.5268958 54 6 C 55 8 O 1.4339882 55 8 O 56 6 C 1.3487929 56 6 C 57 8 O 1.2105140 56 6 C 58 7 N 1.3506882 58 7 N 59 6 C 1.4402018 9 7 N 60 6 C 1.4655693 61 6 C 62 6 C 1.5312127 62 6 C 63 6 C 1.5385907 63 6 C 64 6 C 1.5242341 64 6 C 65 6 C 1.5286179 24 6 C 66 1 H 1.0873069 24 6 C 67 1 H 1.0865216 24 6 C 68 1 H 1.0883057 25 6 C 69 1 H 1.0923178 25 6 C 70 1 H 1.0902942 26 6 C 71 1 H 1.0946717 26 6 C 72 1 H 1.0914443 30 7 N 73 1 H 1.0085942 (min) 31 6 C 74 1 H 1.0896822 31 6 C 75 1 H 1.0944648 33 6 C 76 1 H 1.0945061 33 6 C 77 1 H 1.0920971 34 6 C 78 1 H 1.0906022 34 6 C 79 1 H 1.0899791 35 6 C 80 1 H 1.0897285 35 6 C 81 1 H 1.0915977 36 6 C 82 1 H 1.0898727 36 6 C 83 1 H 1.0910368 37 6 C 84 1 H 1.0868885 37 6 C 85 1 H 1.0923001 38 6 C 86 1 H 1.0873712 38 6 C 87 1 H 1.0872731 38 6 C 88 1 H 1.0861929 39 6 C 89 1 H 1.0907915 39 6 C 90 1 H 1.0907186 40 6 C 91 1 H 1.0957148 40 6 C 92 1 H 1.0958344 44 7 N 93 1 H 1.0095898 45 6 C 94 1 H 1.0959868 45 6 C 95 1 H 1.0982502 47 6 C 96 1 H 1.0876258 47 6 C 97 1 H 1.0906134 48 6 C 98 1 H 1.0900113 48 6 C 99 1 H 1.0892803 49 6 C 100 1 H 1.0900653 49 6 C 101 1 H 1.0901488 50 6 C 102 1 H 1.0894645 50 6 C 103 1 H 1.0909350 51 6 C 104 1 H 1.0890196 51 6 C 105 1 H 1.0943297 52 6 C 106 1 H 1.0863852 52 6 C 107 1 H 1.0871999 52 6 C 108 1 H 1.0871701 53 6 C 109 1 H 1.0923594 53 6 C 110 1 H 1.0920654 54 6 C 111 1 H 1.0943818 54 6 C 112 1 H 1.0933912 58 7 N 113 1 H 1.0164343 59 6 C 114 1 H 1.0921028 59 6 C 115 1 H 1.1062997 61 6 C 116 1 H 1.0944248 61 6 C 117 1 H 1.0901397 62 6 C 118 1 H 1.0901629 62 6 C 119 1 H 1.0909056 63 6 C 120 1 H 1.0897690 63 6 C 121 1 H 1.0916252 64 6 C 122 1 H 1.0903849 64 6 C 123 1 H 1.0907058 65 6 C 124 1 H 1.0888364 65 6 C 125 1 H 1.0913162 8 42 Mo 126 7 N 1.7292755 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 69 1.0920179 1.1062997 1.0861929 6 C 6 C 21 1.5289008 1.5385907 1.5219114 1 H 7 N 3 1.0115394 1.0164343 1.0085942 6 C 7 N 13 1.4333455 1.4759028 1.3506882 6 C 8 O 9 1.3307358 1.4349362 1.2105140 7 N 42 Mo 4 1.8897383 1.9462551 1.7292755 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -2.41 9.17 12.37 16.15 18.70 20.92 eigval : 24.60 28.41 29.42 32.68 39.36 40.38 eigval : 42.16 45.50 53.90 57.09 63.07 65.51 eigval : 67.60 72.51 75.72 78.71 80.00 87.66 eigval : 89.08 102.02 109.78 111.06 117.37 130.57 eigval : 137.83 146.23 153.43 159.31 163.77 165.21 eigval : 173.09 179.10 184.83 197.00 197.47 207.07 eigval : 209.31 215.64 217.73 228.21 231.71 236.55 eigval : 239.82 243.80 249.24 254.21 256.29 260.00 eigval : 266.84 271.32 272.19 276.13 290.38 301.50 eigval : 303.01 315.66 321.42 326.77 336.78 342.38 eigval : 348.95 357.72 362.67 380.34 388.78 398.61 eigval : 402.54 404.98 407.01 419.34 432.86 435.40 eigval : 450.04 457.13 458.28 466.28 473.20 479.02 eigval : 486.73 490.64 508.37 512.21 536.94 554.08 eigval : 554.44 562.11 563.98 571.77 575.81 581.38 eigval : 607.87 622.92 625.94 638.29 646.63 673.72 eigval : 677.54 678.58 681.66 688.55 689.15 746.95 eigval : 757.89 761.75 778.95 786.38 788.61 793.37 eigval : 801.06 804.70 815.83 820.09 824.46 842.53 eigval : 850.16 852.20 855.75 873.06 884.88 887.88 eigval : 894.81 896.49 902.47 904.25 906.46 911.16 eigval : 913.43 917.93 927.15 936.45 939.83 948.40 eigval : 952.79 963.37 964.97 968.98 970.10 970.90 eigval : 972.38 973.32 976.49 980.87 984.23 986.12 eigval : 992.85 1004.02 1007.61 1010.24 1014.06 1016.05 eigval : 1032.14 1032.32 1037.73 1047.55 1052.30 1062.70 eigval : 1067.58 1071.40 1078.36 1087.92 1088.44 1091.33 eigval : 1092.39 1093.74 1096.46 1097.77 1106.10 1112.13 eigval : 1113.19 1116.74 1119.63 1121.23 1128.37 1129.81 eigval : 1135.54 1136.38 1137.14 1139.89 1140.05 1145.41 eigval : 1145.88 1146.18 1149.14 1150.27 1153.22 1155.88 eigval : 1156.71 1159.31 1161.14 1165.06 1165.59 1170.20 eigval : 1177.40 1178.91 1188.50 1192.87 1198.81 1199.36 eigval : 1203.93 1210.86 1219.60 1223.00 1226.64 1227.62 eigval : 1228.79 1231.39 1232.44 1234.55 1235.90 1240.52 eigval : 1241.81 1247.03 1248.91 1251.90 1253.61 1257.27 eigval : 1258.06 1261.77 1264.24 1264.49 1268.63 1290.18 eigval : 1290.65 1303.84 1305.62 1306.67 1312.18 1312.96 eigval : 1317.92 1321.80 1323.13 1324.87 1326.07 1327.75 eigval : 1328.34 1334.72 1337.11 1337.51 1341.10 1341.98 eigval : 1345.69 1346.92 1347.45 1348.65 1349.11 1349.77 eigval : 1350.89 1352.26 1354.19 1358.90 1361.26 1399.15 eigval : 1402.20 1409.36 1411.35 1411.55 1416.73 1421.01 eigval : 1423.72 1427.96 1428.39 1441.34 1453.38 1458.24 eigval : 1464.60 1465.69 1471.05 1471.54 1472.73 1474.94 eigval : 1477.99 1478.93 1481.55 1482.80 1482.91 1485.77 eigval : 1489.23 1489.51 1489.74 1490.75 1491.49 1493.40 eigval : 1493.93 1496.21 1498.92 1499.48 1500.55 1501.26 eigval : 1510.01 1512.11 1512.57 1517.76 1521.50 1724.72 eigval : 1748.60 1755.39 2780.71 2835.89 2867.34 2876.55 eigval : 2901.23 2903.57 2914.51 2916.42 2917.62 2920.68 eigval : 2926.26 2933.55 2935.68 2937.98 2941.31 2945.51 eigval : 2946.30 2947.54 2950.88 2955.64 2958.29 2968.66 eigval : 2969.47 2971.60 2971.87 2972.61 2974.22 2975.17 eigval : 2975.52 2976.09 2980.84 2982.58 2983.77 2985.22 eigval : 2986.02 2987.31 2988.15 2988.33 2990.69 2992.14 eigval : 2992.92 2993.25 2998.45 3000.21 3001.03 3001.47 eigval : 3002.08 3002.51 3003.04 3008.09 3008.34 3011.32 eigval : 3011.76 3013.24 3014.50 3015.40 3016.50 3017.20 eigval : 3028.38 3029.26 3031.10 3037.93 3039.77 3042.08 eigval : 3043.44 3043.69 3049.38 3052.26 3055.17 3270.16 eigval : 3393.63 3432.56 3437.05 reduced masses (amu) 1: 11.22 2: 15.37 3: 17.35 4: 16.18 5: 22.07 6: 18.37 7: 7.99 8: 11.75 9: 10.16 10: 10.03 11: 11.16 12: 11.66 13: 10.54 14: 11.39 15: 13.31 16: 11.40 17: 12.06 18: 9.97 19: 10.59 20: 11.88 21: 12.96 22: 11.81 23: 11.76 24: 9.36 25: 11.45 26: 11.02 27: 13.92 28: 14.50 29: 13.09 30: 13.89 31: 12.79 32: 14.02 33: 8.55 34: 10.05 35: 11.98 36: 9.07 37: 14.82 38: 12.45 39: 14.00 40: 11.88 41: 16.36 42: 10.52 43: 30.78 44: 15.44 45: 17.27 46: 17.84 47: 20.58 48: 18.26 49: 13.01 50: 7.77 51: 2.12 52: 15.06 53: 4.04 54: 10.80 55: 13.41 56: 10.94 57: 15.35 58: 17.07 59: 11.07 60: 10.92 61: 20.29 62: 14.60 63: 11.07 64: 20.68 65: 9.66 66: 17.18 67: 11.28 68: 12.81 69: 12.76 70: 12.38 71: 10.92 72: 8.20 73: 12.63 74: 9.25 75: 12.31 76: 9.87 77: 8.64 78: 8.84 79: 9.34 80: 10.47 81: 11.28 82: 12.15 83: 10.14 84: 9.88 85: 9.62 86: 9.04 87: 8.62 88: 9.72 89: 10.80 90: 10.85 91: 10.22 92: 11.70 93: 3.27 94: 7.09 95: 9.05 96: 9.45 97: 9.11 98: 9.55 99: 7.77 100: 10.40 101: 9.51 102: 10.43 103: 10.89 104: 6.42 105: 7.14 106: 9.02 107: 9.13 108: 11.76 109: 12.58 110: 12.26 111: 12.09 112: 12.24 113: 12.31 114: 4.59 115: 9.43 116: 8.69 117: 9.44 118: 1.94 119: 2.31 120: 3.83 121: 4.36 122: 4.14 123: 4.36 124: 5.36 125: 2.73 126: 5.74 127: 5.41 128: 4.96 129: 6.47 130: 6.77 131: 5.62 132: 6.22 133: 3.83 134: 6.15 135: 7.55 136: 7.77 137: 8.05 138: 6.58 139: 9.05 140: 6.53 141: 6.59 142: 8.20 143: 6.09 144: 8.30 145: 8.08 146: 7.88 147: 7.73 148: 7.01 149: 8.93 150: 8.44 151: 11.31 152: 13.04 153: 15.12 154: 7.03 155: 7.30 156: 7.63 157: 8.61 158: 9.34 159: 7.24 160: 7.48 161: 9.90 162: 7.66 163: 10.39 164: 10.61 165: 9.37 166: 8.06 167: 7.56 168: 8.75 169: 9.01 170: 10.26 171: 8.33 172: 8.18 173: 8.25 174: 7.69 175: 8.76 176: 6.46 177: 6.90 178: 6.83 179: 8.60 180: 8.79 181: 8.02 182: 8.57 183: 7.40 184: 7.54 185: 6.60 186: 7.19 187: 9.22 188: 8.38 189: 9.67 190: 8.99 191: 7.33 192: 7.06 193: 6.40 194: 6.92 195: 4.14 196: 8.51 197: 6.31 198: 8.15 199: 9.25 200: 6.75 201: 6.27 202: 7.34 203: 7.51 204: 6.82 205: 8.39 206: 8.16 207: 2.64 208: 3.42 209: 3.58 210: 4.69 211: 3.91 212: 4.43 213: 5.10 214: 3.59 215: 3.83 216: 4.12 217: 4.31 218: 3.71 219: 3.69 220: 3.62 221: 4.18 222: 4.22 223: 4.43 224: 3.19 225: 3.20 226: 3.05 227: 2.66 228: 1.85 229: 4.36 230: 5.44 231: 4.86 232: 5.70 233: 2.06 234: 3.80 235: 3.48 236: 3.75 237: 3.90 238: 3.82 239: 4.21 240: 3.72 241: 3.99 242: 3.40 243: 3.96 244: 4.19 245: 3.91 246: 3.94 247: 4.42 248: 4.25 249: 4.19 250: 4.62 251: 3.89 252: 4.57 253: 4.32 254: 4.11 255: 4.16 256: 4.56 257: 4.81 258: 3.85 259: 4.43 260: 4.94 261: 3.47 262: 3.59 263: 3.89 264: 9.30 265: 8.35 266: 3.15 267: 3.16 268: 3.55 269: 8.77 270: 2.22 271: 2.20 272: 2.35 273: 2.38 274: 2.00 275: 1.90 276: 1.92 277: 1.91 278: 1.91 279: 1.85 280: 1.94 281: 1.86 282: 1.92 283: 1.92 284: 1.85 285: 1.87 286: 1.86 287: 1.85 288: 1.84 289: 1.55 290: 1.86 291: 1.53 292: 1.87 293: 1.52 294: 1.63 295: 1.65 296: 1.87 297: 1.60 298: 1.87 299: 1.85 300: 1.90 301: 1.86 302: 1.85 303: 1.81 304: 1.81 305: 1.86 306: 13.15 307: 13.19 308: 13.19 309: 1.71 310: 1.76 311: 1.85 312: 1.77 313: 1.67 314: 1.76 315: 1.60 316: 1.77 317: 1.98 318: 1.78 319: 1.73 320: 1.81 321: 1.72 322: 1.45 323: 1.71 324: 1.82 325: 1.76 326: 1.81 327: 1.61 328: 1.80 329: 1.69 330: 1.69 331: 1.65 332: 1.87 333: 1.86 334: 1.78 335: 1.77 336: 1.80 337: 1.75 338: 1.97 339: 1.94 340: 1.68 341: 1.76 342: 1.85 343: 1.85 344: 1.85 345: 1.90 346: 1.53 347: 1.92 348: 1.98 349: 1.97 350: 1.88 351: 1.57 352: 1.90 353: 1.63 354: 1.60 355: 1.50 356: 1.54 357: 1.55 358: 1.65 359: 1.69 360: 1.64 361: 1.57 362: 1.68 363: 1.59 364: 1.62 365: 1.67 366: 1.60 367: 1.83 368: 1.61 369: 1.73 370: 1.97 371: 1.93 372: 1.59 373: 1.65 374: 1.72 375: 1.61 376: 1.59 377: 1.61 378: 1.87 379: 1.95 380: 1.84 381: 1.84 IR intensities (km·mol⁻¹) 1: 0.22 2: 1.71 3: 0.45 4: 2.08 5: 2.09 6: 0.57 7: 0.13 8: 0.17 9: 0.02 10: 0.12 11: 0.41 12: 0.27 13: 0.11 14: 1.36 15: 0.10 16: 0.31 17: 0.65 18: 0.26 19: 2.80 20: 2.13 21: 0.20 22: 0.37 23: 0.86 24: 4.44 25: 1.97 26: 2.37 27: 3.56 28: 10.59 29: 0.82 30: 1.74 31: 3.13 32: 5.96 33: 0.36 34: 1.55 35: 2.10 36: 1.85 37: 2.07 38: 3.72 39: 1.86 40: 2.44 41: 1.92 42: 6.47 43: 10.37 44: 2.04 45: 4.22 46: 0.57 47: 0.56 48: 3.07 49: 2.80 50: 1.95 51: 0.47 52: 0.94 53: 1.65 54: 0.27 55: 10.11 56: 0.23 57: 5.42 58: 6.42 59: 16.70 60: 4.68 61: 6.68 62: 15.96 63: 0.82 64: 8.03 65: 0.07 66: 11.97 67: 3.34 68: 20.55 69: 45.60 70: 9.55 71: 9.43 72: 6.86 73: 18.27 74: 5.50 75: 8.75 76: 17.06 77: 1.05 78: 2.83 79: 26.94 80: 4.77 81: 12.38 82: 10.81 83: 3.38 84: 2.73 85: 1.10 86: 10.75 87: 13.37 88: 1.59 89: 28.21 90: 13.86 91: 4.22 92: 13.72 93: 97.10 94:128.57 95: 6.32 96: 5.26 97: 8.20 98: 2.83 99: 1.64 100: 9.28 101: 23.41 102: 10.69 103: 34.95 104: 44.29 105: 3.47 106: 13.21 107: 2.56 108: 23.20 109: 11.39 110: 25.61 111: 73.09 112: 53.87 113: 33.71 114:156.05 115: 55.12 116: 11.45 117: 31.69 118: 6.63 119: 6.47 120: 8.45 121: 14.62 122: 11.20 123: 13.11 124: 12.55 125:101.74 126: 15.14 127: 15.62 128: 4.59 129: 18.19 130: 22.38 131: 13.31 132: 13.85 133: 2.71 134: 2.50 135: 10.81 136: 1.72 137: 5.30 138: 11.55 139: 2.48 140: 3.87 141: 5.69 142: 11.41 143: 8.31 144: 9.80 145: 3.41 146: 2.69 147: 31.02 148: 29.73 149: 48.08 150: 23.60 151: 27.00 152: 59.54 153: 67.45 154: 9.82 155: 0.24 156: 3.20 157: 24.28 158: 33.70 159: 17.51 160: 10.11 161: 4.43 162: 48.55 163:121.09 164: 21.93 165: 50.89 166: 18.85 167: 58.83 168: 28.32 169:112.92 170: 32.24 171: 27.31 172: 6.49 173: 12.29 174: 54.35 175: 6.56 176: 15.21 177: 85.18 178: 17.99 179: 53.95 180: 22.54 181: 1.54 182: 18.84 183: 4.51 184:159.35 185:113.12 186: 27.77 187: 22.45 188: 39.02 189:238.72 190: 58.02 191: 31.39 192: 3.43 193: 78.11 194: 69.92 195: 30.71 196: 99.26 197: 26.96 198: 1.38 199: 7.17 200: 3.18 201: 6.61 202: 36.87 203: 49.26 204:269.55 205: 46.75 206: 0.87 207: 4.67 208: 47.94 209: 5.53 210: 89.96 211: 36.94 212: 19.36 213: 13.03 214: 4.30 215: 3.41 216: 6.53 217: 55.97 218: 10.00 219: 1.55 220: 23.05 221: 38.37 222: 26.61 223: 94.74 224: 1.86 225: 53.51 226: 1.66 227: 6.65 228: 0.93 229: 8.28 230: 65.95 231: 50.11 232: 40.05 233: 17.81 234: 4.30 235: 9.40 236: 9.82 237: 0.52 238: 5.27 239: 7.76 240: 3.15 241: 2.55 242: 16.42 243: 8.36 244: 14.89 245: 2.13 246: 0.23 247: 7.84 248: 4.04 249: 1.27 250: 3.55 251: 0.64 252: 2.43 253: 11.55 254: 2.50 255: 0.34 256: 2.26 257: 15.85 258: 12.53 259: 1.05 260: 3.56 261: 3.66 262: 1.24 263: 1.53 264:249.43 265:774.24 266: 10.20 267: 2.63 268: 38.67 269:615.36 270: 19.58 271: 66.56 272: 55.64 273: 86.75 274: 32.98 275: 13.46 276: 5.28 277: 6.86 278: 2.50 279: 9.75 280: 1.93 281: 0.11 282: 1.59 283: 2.67 284: 5.63 285: 10.77 286: 3.70 287: 3.20 288: 0.76 289: 2.18 290: 3.46 291: 7.61 292: 0.94 293: 5.83 294: 2.58 295: 2.62 296: 0.84 297: 2.83 298: 4.43 299: 1.38 300: 3.98 301: 0.85 302: 4.02 303: 1.15 304: 1.37 305: 2.95 306:761.43 307:803.00 308:705.55 309:140.56 310: 23.20 311: 15.10 312: 21.08 313: 35.46 314: 18.84 315: 54.87 316: 26.05 317: 32.23 318: 21.15 319: 35.55 320: 49.11 321: 13.08 322: 39.34 323: 26.61 324: 13.93 325: 7.06 326: 63.01 327: 27.74 328: 9.93 329: 6.73 330: 13.60 331: 15.73 332: 13.95 333: 6.65 334: 41.04 335: 2.33 336: 9.98 337: 0.04 338: 53.38 339: 8.30 340: 13.39 341: 1.89 342: 12.74 343: 27.92 344: 50.42 345: 11.31 346: 33.02 347: 65.50 348: 28.94 349: 86.60 350: 5.53 351: 27.19 352: 50.18 353: 22.29 354: 57.57 355: 32.50 356: 27.20 357: 17.67 358:120.34 359: 86.46 360: 88.29 361: 96.22 362: 12.61 363: 26.13 364:101.24 365: 42.91 366: 36.54 367: 51.12 368: 51.69 369: 56.95 370: 52.54 371: 46.39 372: 43.65 373: 32.67 374: 38.69 375: 41.51 376: 21.13 377: 21.81 378:502.88 379:129.27 380: 56.94 381:115.37 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: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 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: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 376: 0.00 377: 0.00 378: 0.00 379: 0.00 380: 0.00 381: 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 inverting freq 1 2.4117039320779399 ................................................... : SETUP : :.................................................: : # frequencies 375 : : # 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 2.41 -3.23110 ( 0.00%) -1.95449 (100.00%) -1.95450 2 9.17 -2.43999 ( 0.11%) -1.55904 ( 99.89%) -1.56004 3 12.37 -2.26228 ( 0.37%) -1.47018 ( 99.63%) -1.47314 4 16.15 -2.10466 ( 1.08%) -1.39135 ( 98.92%) -1.39902 5 18.70 -2.01781 ( 1.92%) -1.34790 ( 98.08%) -1.36075 6 20.92 -1.95143 ( 2.97%) -1.31468 ( 97.03%) -1.33361 7 24.60 -1.85535 ( 5.54%) -1.26660 ( 94.46%) -1.29921 8 28.41 -1.77032 ( 9.44%) -1.22403 ( 90.56%) -1.27558 9 29.42 -1.74956 ( 10.71%) -1.21364 ( 89.29%) -1.27101 10 32.68 -1.68735 ( 15.44%) -1.18247 ( 84.56%) -1.26043 11 39.36 -1.57752 ( 27.75%) -1.12742 ( 72.25%) -1.25231 12 40.38 -1.56243 ( 29.84%) -1.11985 ( 70.16%) -1.25192 13 42.16 -1.53692 ( 33.58%) -1.10706 ( 66.42%) -1.25140 14 45.50 -1.49188 ( 40.69%) -1.08445 ( 59.31%) -1.25023 15 53.90 -1.39204 ( 57.45%) -1.03430 ( 42.55%) -1.23983 16 57.09 -1.35821 ( 62.95%) -1.01728 ( 37.05%) -1.23190 17 63.07 -1.29952 ( 71.69%) -0.98773 ( 28.31%) -1.21125 18 65.51 -1.27729 ( 74.66%) -0.97653 ( 25.34%) -1.20107 19 67.60 -1.25882 ( 76.96%) -0.96721 ( 23.04%) -1.19164 20 72.51 -1.21766 ( 81.56%) -0.94643 ( 18.44%) -1.16764 21 75.72 -1.19225 ( 84.03%) -0.93359 ( 15.97%) -1.15093 22 78.71 -1.16957 ( 86.00%) -0.92212 ( 14.00%) -1.13492 23 80.00 -1.16007 ( 86.76%) -0.91732 ( 13.24%) -1.12793 24 87.66 -1.10659 ( 90.43%) -0.89021 ( 9.57%) -1.08589 25 89.08 -1.09727 ( 90.97%) -0.88548 ( 9.03%) -1.07814 26 102.02 -1.01830 ( 94.54%) -0.84529 ( 5.46%) -1.00886 27 109.78 -0.97580 ( 95.87%) -0.82357 ( 4.13%) -0.96952 28 111.06 -0.96907 ( 96.05%) -0.82013 ( 3.95%) -0.96320 29 117.37 -0.93713 ( 96.81%) -0.80375 ( 3.19%) -0.93288 30 130.57 -0.87585 ( 97.90%) -0.77219 ( 2.10%) -0.87367 31 137.83 -0.84488 ( 98.30%) -0.75615 ( 1.70%) -0.84337 32 146.23 -0.81118 ( 98.65%) -0.73863 ( 1.35%) -0.81020 33 153.43 -0.78390 ( 98.88%) -0.72439 ( 1.12%) -0.78323 34 159.31 -0.76267 ( 99.04%) -0.71326 ( 0.96%) -0.76220 35 163.77 -0.74711 ( 99.14%) -0.70508 ( 0.86%) -0.74675 36 165.21 -0.74217 ( 99.17%) -0.70248 ( 0.83%) -0.74184 37 173.09 -0.71607 ( 99.31%) -0.68869 ( 0.69%) -0.71588 38 179.10 -0.69700 ( 99.40%) -0.67856 ( 0.60%) -0.69689 39 184.83 -0.67949 ( 99.47%) -0.66923 ( 0.53%) -0.67943 40 197.00 -0.64427 ( 99.59%) -0.65034 ( 0.41%) -0.64429 41 197.47 -0.64296 ( 99.59%) -0.64964 ( 0.41%) -0.64299 42 207.07 -0.61698 ( 99.66%) -0.63558 ( 0.34%) -0.61704 43 209.31 -0.61112 ( 99.68%) -0.63240 ( 0.32%) -0.61119 44 215.64 -0.59493 ( 99.71%) -0.62356 ( 0.29%) -0.59501 45 217.73 -0.58971 ( 99.72%) -0.62071 ( 0.28%) -0.58979 46 228.21 -0.56438 ( 99.77%) -0.60678 ( 0.23%) -0.56448 47 231.71 -0.55624 ( 99.78%) -0.60227 ( 0.22%) -0.55634 48 236.55 -0.54522 ( 99.80%) -0.59615 ( 0.20%) -0.54532 49 239.82 -0.53792 ( 99.81%) -0.59208 ( 0.19%) -0.53802 50 243.80 -0.52921 ( 99.82%) -0.58721 ( 0.18%) -0.52931 51 249.24 -0.51756 ( 99.84%) -0.58066 ( 0.16%) -0.51767 52 254.21 -0.50721 ( 99.85%) -0.57482 ( 0.15%) -0.50731 53 256.29 -0.50295 ( 99.86%) -0.57240 ( 0.14%) -0.50305 54 260.00 -0.49545 ( 99.86%) -0.56814 ( 0.14%) -0.49555 55 266.84 -0.48198 ( 99.88%) -0.56045 ( 0.12%) -0.48208 56 271.32 -0.47339 ( 99.88%) -0.55552 ( 0.12%) -0.47349 57 272.19 -0.47175 ( 99.89%) -0.55457 ( 0.11%) -0.47185 58 276.13 -0.46437 ( 99.89%) -0.55031 ( 0.11%) -0.46446 59 290.38 -0.43880 ( 99.91%) -0.53541 ( 0.09%) -0.43889 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.480E+31 35655.341 207.171 230.523 ROT 0.968E+08 888.752 2.981 39.522 INT 0.465E+39 36544.094 210.152 270.045 TR 0.238E+29 1481.254 4.968 46.062 TOT 38025.3477 215.1198 316.1070 1322.5917 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.605972E-01 0.116331E+01 0.150193E+00 0.101311E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -169.654308868418 Eh :: ::.................................................:: :: total energy -170.667423587803 Eh :: :: zero point energy 1.102710110259 Eh :: :: G(RRHO) w/o ZPVE -0.089595390874 Eh :: :: G(RRHO) contrib. 1.013114719385 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -170.667423587803 Eh | | TOTAL ENTHALPY -169.504116228727 Eh | | TOTAL FREE ENERGY -169.654308868418 Eh | | GRADIENT NORM 0.000516648612 Eh/α | | HOMO-LUMO GAP 2.163998146704 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:45:53.550 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 40.421 sec * cpu-time: 0 d, 0 h, 13 min, 3.917 sec * ratio c/w: 7.806 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.206 sec * cpu-time: 0 d, 0 h, 0 min, 1.645 sec * ratio c/w: 7.988 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 31.837 sec * cpu-time: 0 d, 0 h, 4 min, 11.100 sec * ratio c/w: 7.887 speedup analytical hessian: * wall-time: 0 d, 0 h, 1 min, 8.015 sec * cpu-time: 0 d, 0 h, 8 min, 49.001 sec * ratio c/w: 7.778 speedup