----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:27:09.878 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node317 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111111 111111111111111111111111111111111111111111111112222 # atoms in fragment 1/2: 119 4 fragment masses (1/2) : 1049.95 30.03 CMA distance (Bohr) : 11.298 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 348 : : # atomic orbitals 347 : : # shells 197 : : # electrons 376 : : 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 -211.4736050 -0.211474E+03 0.650E+00 1.60 0.0 T 2 -211.1110515 0.362553E+00 0.862E+00 0.18 1.0 T 3 -212.8380065 -0.172696E+01 0.275E+00 1.34 1.0 T 4 -212.8876566 -0.496501E-01 0.220E+00 1.56 1.0 T 5 -213.0557773 -0.168121E+00 0.126E+00 1.20 1.0 T 6 -213.0726210 -0.168437E-01 0.505E-01 1.26 1.0 T 7 -213.0774282 -0.480714E-02 0.203E-01 1.32 1.0 T 8 -213.0790729 -0.164472E-02 0.126E-01 1.29 1.0 T 9 -213.0790956 -0.227344E-04 0.579E-02 1.27 1.0 T 10 -213.0791629 -0.672530E-04 0.354E-02 1.27 1.0 T 11 -213.0791758 -0.129012E-04 0.146E-02 1.28 1.0 T 12 -213.0791780 -0.224707E-05 0.119E-02 1.28 1.0 T 13 -213.0791803 -0.228348E-05 0.511E-03 1.27 1.8 T 14 -213.0791812 -0.902649E-06 0.268E-03 1.27 3.4 T 15 -213.0791812 0.435642E-08 0.155E-03 1.27 5.8 T 16 -213.0791813 -0.823643E-07 0.489E-04 1.27 18.5 T 17 -213.0791813 -0.705683E-08 0.320E-04 1.27 28.2 T *** convergence criteria satisfied after 17 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8513515 -23.1665 ... ... ... ... 182 2.0000 -0.4156895 -11.3115 183 2.0000 -0.4116278 -11.2010 184 2.0000 -0.4002214 -10.8906 185 2.0000 -0.3878176 -10.5531 186 2.0000 -0.3808452 -10.3633 187 2.0000 -0.3770047 -10.2588 188 2.0000 -0.3696747 -10.0594 (HOMO) 189 -0.3228399 -8.7849 (LUMO) 190 -0.3142613 -8.5515 191 -0.3072156 -8.3598 192 -0.3030833 -8.2473 193 -0.2928807 -7.9697 ... ... ... 347 1.3633529 37.0987 ------------------------------------------------------------- HL-Gap 0.0468348 Eh 1.2744 eV Fermi-level -0.3462573 Eh -9.4221 eV SCC (total) 0 d, 0 h, 0 min, 0.815 sec SCC setup ... 0 min, 0.005 sec ( 0.624%) Dispersion ... 0 min, 0.006 sec ( 0.716%) classical contributions ... 0 min, 0.000 sec ( 0.056%) integral evaluation ... 0 min, 0.019 sec ( 2.348%) iterations ... 0 min, 0.700 sec ( 85.855%) molecular gradient ... 0 min, 0.082 sec ( 10.117%) printout ... 0 min, 0.002 sec ( 0.277%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -210.445560028315 Eh :: :: total w/o Gsasa/hb -210.391919577800 Eh :: :: gradient norm 0.103206858978 Eh/a0 :: :: HOMO-LUMO gap 1.274440179783 eV :: ::.................................................:: :: SCC energy -213.079181283548 Eh :: :: -> isotropic ES 0.378213596456 Eh :: :: -> anisotropic ES -0.009142654997 Eh :: :: -> anisotropic XC 0.085561169720 Eh :: :: -> dispersion -0.190202442101 Eh :: :: -> Gsolv -0.115778570138 Eh :: :: -> Gelec -0.062138119623 Eh :: :: -> Gsasa -0.058164330387 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.620423597004 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 369 : : ANC micro-cycles 20 : : degrees of freedom 363 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9932000010275260E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010039 0.010091 0.010170 0.010211 0.010274 0.010331 0.010403 0.010431 0.010487 0.010666 0.010841 Highest eigenvalues 2.107871 2.108086 2.139345 2.233924 2.245245 2.247410 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -213.0791813 -0.213079E+03 0.265E-04 1.27 0.0 T 2 -213.0791813 0.647066E-08 0.667E-04 1.27 13.5 T 3 -213.0791813 -0.856039E-08 0.658E-05 1.27 137.0 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.081 sec * total energy : -210.4455600 Eh change -0.1964679E-08 Eh gradient norm : 0.1032055 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4379816 α lambda -0.2599530E-01 maximum displ.: 0.1335614 α in ANC's #79, #93, #56, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -213.2094539 -0.213209E+03 0.241E-01 1.32 0.0 T 2 -213.2068726 0.258131E-02 0.365E-01 1.31 1.0 T 3 -213.2106730 -0.380042E-02 0.123E-01 1.30 1.0 T 4 -213.2107583 -0.852689E-04 0.873E-02 1.31 1.0 T 5 -213.2107778 -0.194649E-04 0.274E-02 1.31 1.0 T 6 -213.2107872 -0.939313E-05 0.123E-02 1.31 1.0 T 7 -213.2107884 -0.125173E-05 0.397E-03 1.31 2.3 T 8 -213.2107881 0.278535E-06 0.423E-03 1.31 2.1 T 9 -213.2107887 -0.601128E-06 0.177E-03 1.31 5.1 T 10 -213.2107889 -0.133992E-06 0.582E-04 1.31 15.5 T 11 -213.2107889 -0.320790E-08 0.438E-04 1.31 20.6 T SCC iter. ... 0 min, 0.226 sec gradient ... 0 min, 0.081 sec * total energy : -210.4643457 Eh change -0.1878563E-01 Eh gradient norm : 0.0404892 Eh/α predicted -0.1549872E-01 ( -17.50%) displ. norm : 0.5390089 α lambda -0.1247820E-01 maximum displ.: 0.1604305 α in ANC's #79, #42, #19, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -213.2926357 -0.213293E+03 0.239E-01 1.36 0.0 T 2 -213.2905676 0.206808E-02 0.370E-01 1.31 1.0 T 3 -213.2939248 -0.335722E-02 0.106E-01 1.31 1.0 T 4 -213.2939803 -0.555358E-04 0.739E-02 1.32 1.0 T 5 -213.2939937 -0.133515E-04 0.211E-02 1.32 1.0 T 6 -213.2940040 -0.103594E-04 0.129E-02 1.31 1.0 T 7 -213.2940051 -0.101656E-05 0.461E-03 1.31 2.0 T 8 -213.2940055 -0.419273E-06 0.330E-03 1.31 2.7 T 9 -213.2940056 -0.152965E-06 0.198E-03 1.31 4.6 T 10 -213.2940057 -0.822646E-07 0.450E-04 1.31 20.0 T 11 -213.2940057 -0.586888E-08 0.242E-04 1.31 37.2 T SCC iter. ... 0 min, 0.227 sec gradient ... 0 min, 0.081 sec * total energy : -210.4724958 Eh change -0.8150145E-02 Eh gradient norm : 0.0204094 Eh/α predicted -0.8051749E-02 ( -1.21%) displ. norm : 0.5466577 α lambda -0.5645899E-02 maximum displ.: 0.1815618 α in ANC's #19, #45, #21, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -213.3155710 -0.213316E+03 0.249E-01 1.32 0.0 T 2 -213.3149356 0.635350E-03 0.349E-01 1.26 1.0 T 3 -213.3162635 -0.132786E-02 0.810E-02 1.27 1.0 T 4 -213.3162790 -0.155470E-04 0.727E-02 1.27 1.0 T 5 -213.3162976 -0.185463E-04 0.251E-02 1.28 1.0 T 6 -213.3163061 -0.856079E-05 0.877E-03 1.27 1.0 T 7 -213.3163067 -0.561410E-06 0.271E-03 1.27 3.3 T 8 -213.3163066 0.972975E-07 0.327E-03 1.27 2.8 T 9 -213.3163071 -0.458278E-06 0.112E-03 1.27 8.1 T 10 -213.3163071 -0.649030E-07 0.383E-04 1.27 23.5 T 11 -213.3163071 -0.475418E-08 0.295E-04 1.27 30.6 T SCC iter. ... 0 min, 0.228 sec gradient ... 0 min, 0.081 sec * total energy : -210.4744044 Eh change -0.1908633E-02 Eh gradient norm : 0.0351626 Eh/α predicted -0.3666539E-02 ( 92.10%) displ. norm : 0.5071997 α lambda -0.6775778E-02 maximum displ.: 0.1795259 α in ANC's #42, #19, #41, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -213.3167481 -0.213317E+03 0.165E-01 1.28 0.0 T 2 -213.3163666 0.381485E-03 0.221E-01 1.23 1.0 T 3 -213.3171783 -0.811714E-03 0.709E-02 1.23 1.0 T 4 -213.3171719 0.644084E-05 0.792E-02 1.24 1.0 T 5 -213.3172029 -0.310228E-04 0.162E-02 1.24 1.0 T 6 -213.3172089 -0.597636E-05 0.503E-03 1.23 1.8 T 7 -213.3172096 -0.693531E-06 0.453E-03 1.23 2.0 T 8 -213.3172096 -0.198090E-07 0.181E-03 1.23 5.0 T 9 -213.3172097 -0.856279E-07 0.595E-04 1.23 15.2 T 10 -213.3172097 -0.591174E-08 0.382E-04 1.23 23.6 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.081 sec * total energy : -210.4776021 Eh change -0.3197687E-02 Eh gradient norm : 0.0228842 Eh/α predicted -0.4259420E-02 ( 33.20%) displ. norm : 0.3462534 α lambda -0.2717918E-02 maximum displ.: 0.1511134 α in ANC's #19, #17, #21, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -213.3135467 -0.213314E+03 0.111E-01 1.25 0.0 T 2 -213.3123525 0.119419E-02 0.250E-01 1.27 1.0 T 3 -213.3140355 -0.168293E-02 0.590E-02 1.27 1.0 T 4 -213.3141233 -0.878564E-04 0.284E-02 1.26 1.0 T 5 -213.3141164 0.689902E-05 0.199E-02 1.26 1.0 T 6 -213.3141263 -0.990474E-05 0.390E-03 1.27 2.3 T 7 -213.3141265 -0.199047E-06 0.249E-03 1.27 3.6 T 8 -213.3141266 -0.645730E-07 0.133E-03 1.27 6.8 T 9 -213.3141266 -0.125954E-07 0.842E-04 1.27 10.7 T 10 -213.3141266 -0.101733E-07 0.357E-04 1.27 25.3 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.081 sec * total energy : -210.4793588 Eh change -0.1756707E-02 Eh gradient norm : 0.0134025 Eh/α predicted -0.1521893E-02 ( -13.37%) displ. norm : 0.5216670 α lambda -0.2375646E-02 maximum displ.: 0.2254454 α in ANC's #19, #21, #17, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -213.3123531 -0.213312E+03 0.733E-02 1.26 0.0 T 2 -213.3123718 -0.186661E-04 0.550E-02 1.24 1.0 T 3 -213.3123712 0.551798E-06 0.524E-02 1.25 1.0 T 4 -213.3123852 -0.140138E-04 0.319E-02 1.25 1.0 T 5 -213.3123958 -0.105699E-04 0.633E-03 1.25 1.4 T 6 -213.3123967 -0.866601E-06 0.321E-03 1.25 2.8 T 7 -213.3123967 -0.669061E-07 0.166E-03 1.25 5.4 T 8 -213.3123967 -0.145866E-07 0.731E-04 1.25 12.3 T 9 -213.3123967 -0.107795E-07 0.615E-04 1.25 14.7 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.081 sec * total energy : -210.4810874 Eh change -0.1728590E-02 Eh gradient norm : 0.0113749 Eh/α predicted -0.1511077E-02 ( -12.58%) displ. norm : 0.5676542 α lambda -0.1675513E-02 maximum displ.: 0.2380434 α in ANC's #19, #21, #17, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -213.3139747 -0.213314E+03 0.770E-02 1.25 0.0 T 2 -213.3139913 -0.166665E-04 0.688E-02 1.24 1.0 T 3 -213.3140105 -0.191305E-04 0.482E-02 1.24 1.0 T 4 -213.3140127 -0.226017E-05 0.273E-02 1.24 1.0 T 5 -213.3140221 -0.939121E-05 0.943E-03 1.24 1.0 T 6 -213.3140231 -0.950663E-06 0.311E-03 1.24 2.9 T 7 -213.3140232 -0.105149E-06 0.174E-03 1.24 5.2 T 8 -213.3140232 -0.271919E-08 0.104E-03 1.24 8.6 T 9 -213.3140232 -0.187110E-07 0.408E-04 1.24 22.1 T 10 -213.3140232 -0.245004E-08 0.172E-04 1.24 52.4 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.081 sec * total energy : -210.4824309 Eh change -0.1343453E-02 Eh gradient norm : 0.0122996 Eh/α predicted -0.1107714E-02 ( -17.55%) displ. norm : 0.6017662 α lambda -0.1568076E-02 maximum displ.: 0.2339260 α in ANC's #19, #21, #10, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -213.3190068 -0.213319E+03 0.898E-02 1.25 0.0 T 2 -213.3189981 0.865995E-05 0.100E-01 1.25 1.0 T 3 -213.3190424 -0.442350E-04 0.462E-02 1.25 1.0 T 4 -213.3190357 0.670020E-05 0.286E-02 1.25 1.0 T 5 -213.3190488 -0.130802E-04 0.847E-03 1.25 1.1 T 6 -213.3190500 -0.124569E-05 0.388E-03 1.25 2.3 T 7 -213.3190501 -0.864902E-07 0.179E-03 1.25 5.0 T 8 -213.3190501 -0.189135E-07 0.111E-03 1.25 8.1 T 9 -213.3190501 -0.108618E-07 0.447E-04 1.25 20.2 T 10 -213.3190501 -0.408431E-08 0.181E-04 1.25 49.8 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.082 sec * total energy : -210.4837003 Eh change -0.1269450E-02 Eh gradient norm : 0.0105432 Eh/α predicted -0.1067957E-02 ( -15.87%) displ. norm : 0.6326669 α lambda -0.1367060E-02 maximum displ.: 0.2485711 α in ANC's #19, #21, #10, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -213.3227951 -0.213323E+03 0.885E-02 1.27 0.0 T 2 -213.3228032 -0.802144E-05 0.798E-02 1.27 1.0 T 3 -213.3228202 -0.170604E-04 0.566E-02 1.27 1.0 T 4 -213.3228229 -0.269982E-05 0.236E-02 1.27 1.0 T 5 -213.3228337 -0.107292E-04 0.962E-03 1.27 1.0 T 6 -213.3228345 -0.815379E-06 0.325E-03 1.27 2.8 T 7 -213.3228345 -0.746853E-07 0.162E-03 1.27 5.6 T 8 -213.3228346 -0.101873E-07 0.980E-04 1.27 9.2 T 9 -213.3228346 -0.175021E-07 0.426E-04 1.27 21.2 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.082 sec * total energy : -210.4848128 Eh change -0.1112508E-02 Eh gradient norm : 0.0105401 Eh/α predicted -0.9571265E-03 ( -13.97%) displ. norm : 0.6288927 α lambda -0.1234160E-02 maximum displ.: 0.2444565 α in ANC's #10, #19, #21, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -213.3270334 -0.213327E+03 0.854E-02 1.28 0.0 T 2 -213.3269827 0.507105E-04 0.693E-02 1.29 1.0 T 3 -213.3270247 -0.419485E-04 0.633E-02 1.29 1.0 T 4 -213.3270859 -0.612377E-04 0.441E-02 1.29 1.0 T 5 -213.3271000 -0.140885E-04 0.862E-03 1.29 1.0 T 6 -213.3271014 -0.141391E-05 0.363E-03 1.29 2.5 T 7 -213.3271015 -0.714837E-07 0.186E-03 1.29 4.8 T 8 -213.3271015 -0.325430E-07 0.119E-03 1.29 7.6 T 9 -213.3271015 -0.144873E-07 0.461E-04 1.29 19.6 T 10 -213.3271015 -0.415091E-08 0.229E-04 1.29 39.3 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.081 sec * total energy : -210.4857748 Eh change -0.9619618E-03 Eh gradient norm : 0.0082643 Eh/α predicted -0.8611420E-03 ( -10.48%) displ. norm : 0.7099406 α lambda -0.1087609E-02 maximum displ.: 0.2917477 α in ANC's #10, #19, #21, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -213.3221987 -0.213322E+03 0.103E-01 1.33 0.0 T 2 -213.3221415 0.572386E-04 0.120E-01 1.32 1.0 T 3 -213.3222626 -0.121082E-03 0.586E-02 1.32 1.0 T 4 -213.3222479 0.147102E-04 0.319E-02 1.32 1.0 T 5 -213.3222735 -0.255938E-04 0.140E-02 1.32 1.0 T 6 -213.3222748 -0.131571E-05 0.388E-03 1.32 2.3 T 7 -213.3222754 -0.567986E-06 0.241E-03 1.32 3.7 T 8 -213.3222756 -0.229356E-06 0.101E-03 1.32 8.9 T 9 -213.3222756 -0.169585E-07 0.636E-04 1.32 14.2 T 10 -213.3222756 -0.343852E-08 0.256E-04 1.32 35.2 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.081 sec * total energy : -210.4865024 Eh change -0.7276544E-03 Eh gradient norm : 0.0162427 Eh/α predicted -0.8178910E-03 ( 12.40%) displ. norm : 0.5110927 α lambda -0.9893507E-03 maximum displ.: 0.2524765 α in ANC's #10, #19, #13, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -213.3266765 -0.213327E+03 0.728E-02 1.32 0.0 T 2 -213.3265139 0.162571E-03 0.115E-01 1.32 1.0 T 3 -213.3267625 -0.248595E-03 0.359E-02 1.33 1.0 T 4 -213.3267155 0.470397E-04 0.323E-02 1.33 1.0 T 5 -213.3267655 -0.499951E-04 0.108E-02 1.33 1.0 T 6 -213.3267665 -0.105247E-05 0.361E-03 1.33 2.5 T 7 -213.3267666 -0.890458E-07 0.173E-03 1.33 5.2 T 8 -213.3267667 -0.935662E-07 0.813E-04 1.33 11.1 T 9 -213.3267667 -0.431342E-08 0.432E-04 1.33 20.8 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.081 sec * total energy : -210.4872555 Eh change -0.7530104E-03 Eh gradient norm : 0.0082114 Eh/α predicted -0.6238943E-03 ( -17.15%) displ. norm : 0.6415672 α lambda -0.8990389E-03 maximum displ.: 0.3495893 α in ANC's #10, #19, #13, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -213.3272001 -0.213327E+03 0.752E-02 1.34 0.0 T 2 -213.3272003 -0.215236E-06 0.518E-02 1.33 1.0 T 3 -213.3271606 0.397195E-04 0.629E-02 1.34 1.0 T 4 -213.3272131 -0.525087E-04 0.291E-02 1.34 1.0 T 5 -213.3272192 -0.609432E-05 0.433E-03 1.34 2.1 T 6 -213.3272195 -0.363601E-06 0.281E-03 1.34 3.2 T 7 -213.3272196 -0.354246E-07 0.130E-03 1.34 6.9 T 8 -213.3272196 -0.117277E-07 0.844E-04 1.34 10.7 T 9 -213.3272196 -0.507706E-08 0.353E-04 1.34 25.5 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.082 sec * total energy : -210.4880100 Eh change -0.7545525E-03 Eh gradient norm : 0.0089531 Eh/α predicted -0.6345474E-03 ( -15.90%) displ. norm : 0.6694786 α lambda -0.1069349E-02 maximum displ.: 0.4021354 α in ANC's #10, #13, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -213.3323823 -0.213332E+03 0.770E-02 1.35 0.0 T 2 -213.3323882 -0.592634E-05 0.603E-02 1.34 1.0 T 3 -213.3323835 0.476039E-05 0.609E-02 1.35 1.0 T 4 -213.3324054 -0.219565E-04 0.238E-02 1.35 1.0 T 5 -213.3324112 -0.572256E-05 0.613E-03 1.35 1.5 T 6 -213.3324116 -0.463081E-06 0.365E-03 1.34 2.5 T 7 -213.3324117 -0.885942E-07 0.137E-03 1.34 6.6 T 8 -213.3324117 -0.162273E-07 0.836E-04 1.34 10.8 T 9 -213.3324117 -0.730540E-08 0.453E-04 1.34 19.9 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.081 sec * total energy : -210.4888738 Eh change -0.8637923E-03 Eh gradient norm : 0.0114493 Eh/α predicted -0.7743198E-03 ( -10.36%) displ. norm : 0.7593312 α lambda -0.1206848E-02 maximum displ.: 0.4608484 α in ANC's #10, #13, #1, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -213.3292725 -0.213329E+03 0.986E-02 1.35 0.0 T 2 -213.3292967 -0.242693E-04 0.781E-02 1.35 1.0 T 3 -213.3292943 0.241224E-05 0.772E-02 1.35 1.0 T 4 -213.3293230 -0.287209E-04 0.302E-02 1.36 1.0 T 5 -213.3293322 -0.912877E-05 0.923E-03 1.35 1.0 T 6 -213.3293328 -0.678272E-06 0.606E-03 1.35 1.5 T 7 -213.3293331 -0.259045E-06 0.146E-03 1.35 6.2 T 8 -213.3293331 -0.147241E-07 0.831E-04 1.35 10.9 T 9 -213.3293331 -0.172929E-07 0.541E-04 1.35 16.7 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.081 sec * total energy : -210.4896852 Eh change -0.8114061E-03 Eh gradient norm : 0.0195580 Eh/α predicted -0.9513512E-03 ( 17.25%) displ. norm : 0.6469173 α lambda -0.1201877E-02 maximum displ.: 0.3991961 α in ANC's #10, #13, #1, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -213.3258326 -0.213326E+03 0.793E-02 1.36 0.0 T 2 -213.3256631 0.169455E-03 0.108E-01 1.36 1.0 T 3 -213.3259488 -0.285722E-03 0.435E-02 1.36 1.0 T 4 -213.3258856 0.632572E-04 0.365E-02 1.36 1.0 T 5 -213.3259529 -0.673076E-04 0.112E-02 1.36 1.0 T 6 -213.3259535 -0.665025E-06 0.589E-03 1.36 1.5 T 7 -213.3259541 -0.574533E-06 0.143E-03 1.36 6.3 T 8 -213.3259541 -0.279728E-07 0.983E-04 1.36 9.2 T 9 -213.3259542 -0.714994E-08 0.465E-04 1.36 19.4 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.081 sec * total energy : -210.4905404 Eh change -0.8552197E-03 Eh gradient norm : 0.0174531 Eh/α predicted -0.8524344E-03 ( -0.33%) displ. norm : 0.6039340 α lambda -0.1742432E-02 maximum displ.: 0.3260103 α in ANC's #10, #28, #11, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -213.3461227 -0.213346E+03 0.100E-01 1.34 0.0 T 2 -213.3460498 0.729052E-04 0.114E-01 1.36 1.0 T 3 -213.3462162 -0.166373E-03 0.622E-02 1.36 1.0 T 4 -213.3462085 0.766938E-05 0.373E-02 1.36 1.0 T 5 -213.3462332 -0.247080E-04 0.132E-02 1.36 1.0 T 6 -213.3462361 -0.286829E-05 0.585E-03 1.36 1.5 T 7 -213.3462362 -0.132646E-06 0.192E-03 1.36 4.7 T 8 -213.3462363 -0.934842E-07 0.122E-03 1.36 7.4 T 9 -213.3462363 -0.302583E-07 0.673E-04 1.36 13.4 T 10 -213.3462363 -0.850852E-08 0.370E-04 1.36 24.4 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.081 sec * total energy : -210.4910622 Eh change -0.5217933E-03 Eh gradient norm : 0.0244452 Eh/α predicted -0.1188983E-02 ( 127.86%) displ. norm : 0.5793604 α lambda -0.1646173E-02 maximum displ.: 0.3321574 α in ANC's #10, #35, #13, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -213.3316217 -0.213332E+03 0.756E-02 1.37 0.0 T 2 -213.3316320 -0.102926E-04 0.531E-02 1.38 1.0 T 3 -213.3316085 0.234296E-04 0.519E-02 1.38 1.0 T 4 -213.3316569 -0.483354E-04 0.430E-02 1.38 1.0 T 5 -213.3316668 -0.995177E-05 0.639E-03 1.38 1.4 T 6 -213.3316691 -0.231942E-05 0.340E-03 1.38 2.7 T 7 -213.3316694 -0.236360E-06 0.158E-03 1.38 5.7 T 8 -213.3316694 -0.103228E-08 0.115E-03 1.38 7.8 T 9 -213.3316694 -0.153966E-07 0.515E-04 1.38 17.5 T 10 -213.3316694 -0.512651E-08 0.195E-04 1.38 46.1 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.081 sec * total energy : -210.4921036 Eh change -0.1041425E-02 Eh gradient norm : 0.0177020 Eh/α predicted -0.1099363E-02 ( 5.56%) displ. norm : 0.4858478 α lambda -0.1362053E-02 maximum displ.: 0.3098759 α in ANC's #10, #1, #13, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -213.3264063 -0.213326E+03 0.732E-02 1.38 0.0 T 2 -213.3264246 -0.182984E-04 0.676E-02 1.39 1.0 T 3 -213.3264444 -0.198830E-04 0.378E-02 1.38 1.0 T 4 -213.3264425 0.191865E-05 0.320E-02 1.38 1.0 T 5 -213.3264501 -0.757923E-05 0.721E-03 1.38 1.3 T 6 -213.3264505 -0.415041E-06 0.486E-03 1.39 1.9 T 7 -213.3264507 -0.199723E-06 0.145E-03 1.39 6.2 T 8 -213.3264507 0.170786E-09 0.824E-04 1.39 10.9 T 9 -213.3264507 -0.189674E-07 0.593E-04 1.39 15.2 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.081 sec * total energy : -210.4926477 Eh change -0.5440500E-03 Eh gradient norm : 0.0243273 Eh/α predicted -0.8417848E-03 ( 54.73%) displ. norm : 0.4601361 α lambda -0.1051701E-02 maximum displ.: 0.3005820 α in ANC's #10, #1, #13, ... * RMSD in coord.: 0.8014836 α energy gain -0.4708767E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9865407833524510E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010025 0.010100 0.010178 0.010218 0.010258 0.010338 0.010426 0.010472 0.010675 0.010736 0.010804 Highest eigenvalues 2.196539 2.200681 2.206259 2.330502 2.338915 2.345915 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -213.3254199 -0.213325E+03 0.578E-02 1.38 0.0 T 2 -213.3254032 0.166898E-04 0.609E-02 1.39 1.0 T 3 -213.3254329 -0.297844E-04 0.344E-02 1.39 1.0 T 4 -213.3254373 -0.435439E-05 0.259E-02 1.39 1.0 T 5 -213.3254396 -0.226950E-05 0.425E-03 1.39 2.1 T 6 -213.3254399 -0.368375E-06 0.271E-03 1.39 3.3 T 7 -213.3254400 -0.426455E-07 0.779E-04 1.39 11.6 T 8 -213.3254400 -0.106378E-07 0.546E-04 1.39 16.5 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.081 sec * total energy : -210.4934751 Eh change -0.8274342E-03 Eh gradient norm : 0.0151949 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1557693 α lambda -0.8439462E-03 maximum displ.: 0.0447514 α in ANC's #43, #27, #37, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -213.3357171 -0.213336E+03 0.472E-02 1.39 0.0 T 2 -213.3357154 0.169658E-05 0.514E-02 1.39 1.0 T 3 -213.3357303 -0.148146E-04 0.172E-02 1.39 1.0 T 4 -213.3357288 0.143135E-05 0.206E-02 1.39 1.0 T 5 -213.3357316 -0.279826E-05 0.393E-03 1.39 2.3 T 6 -213.3357318 -0.175667E-06 0.184E-03 1.39 4.9 T 7 -213.3357318 -0.286315E-07 0.653E-04 1.39 13.8 T 8 -213.3357318 -0.315410E-08 0.546E-04 1.39 16.5 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.081 sec * total energy : -210.4941134 Eh change -0.6382510E-03 Eh gradient norm : 0.0058320 Eh/α predicted -0.4322155E-03 ( -32.28%) displ. norm : 0.3563085 α lambda -0.1098105E-02 maximum displ.: 0.1266059 α in ANC's #37, #43, #27, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -213.3468283 -0.213347E+03 0.585E-02 1.39 0.0 T 2 -213.3468369 -0.861320E-05 0.458E-02 1.38 1.0 T 3 -213.3468464 -0.945553E-05 0.286E-02 1.38 1.0 T 4 -213.3468455 0.839644E-06 0.219E-02 1.38 1.0 T 5 -213.3468503 -0.475714E-05 0.598E-03 1.38 1.5 T 6 -213.3468506 -0.317306E-06 0.272E-03 1.38 3.3 T 7 -213.3468507 -0.794001E-07 0.981E-04 1.38 9.2 T 8 -213.3468507 -0.567414E-08 0.596E-04 1.38 15.1 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.081 sec * total energy : -210.4949532 Eh change -0.8397804E-03 Eh gradient norm : 0.0093133 Eh/α predicted -0.6188475E-03 ( -26.31%) displ. norm : 0.6028813 α lambda -0.1352901E-02 maximum displ.: 0.2209879 α in ANC's #37, #43, #27, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -213.3474368 -0.213347E+03 0.992E-02 1.38 0.0 T 2 -213.3474384 -0.163589E-05 0.101E-01 1.37 1.0 T 3 -213.3474707 -0.322701E-04 0.406E-02 1.37 1.0 T 4 -213.3474587 0.120127E-04 0.446E-02 1.37 1.0 T 5 -213.3474745 -0.157712E-04 0.512E-03 1.37 1.8 T 6 -213.3474748 -0.353365E-06 0.432E-03 1.37 2.1 T 7 -213.3474750 -0.120378E-06 0.119E-03 1.37 7.6 T 8 -213.3474750 -0.121835E-07 0.746E-04 1.37 12.1 T 9 -213.3474750 -0.125378E-07 0.335E-04 1.37 26.9 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.081 sec * total energy : -210.4960293 Eh change -0.1076159E-02 Eh gradient norm : 0.0123917 Eh/α predicted -0.9223196E-03 ( -14.30%) displ. norm : 0.5641423 α lambda -0.9760903E-03 maximum displ.: 0.2141488 α in ANC's #37, #27, #35, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -213.3390138 -0.213339E+03 0.742E-02 1.38 0.0 T 2 -213.3390085 0.535126E-05 0.726E-02 1.37 1.0 T 3 -213.3390297 -0.212401E-04 0.426E-02 1.37 1.0 T 4 -213.3390307 -0.963068E-06 0.318E-02 1.37 1.0 T 5 -213.3390371 -0.647806E-05 0.580E-03 1.37 1.6 T 6 -213.3390375 -0.370414E-06 0.382E-03 1.37 2.4 T 7 -213.3390376 -0.777362E-07 0.969E-04 1.37 9.3 T 8 -213.3390376 0.186205E-08 0.782E-04 1.37 11.5 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.081 sec * total energy : -210.4965327 Eh change -0.5033418E-03 Eh gradient norm : 0.0131383 Eh/α predicted -0.6434079E-03 ( 27.83%) displ. norm : 0.1226411 α lambda -0.5192414E-03 maximum displ.: 0.0369435 α in ANC's #11, #9, #47, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -213.3379310 -0.213338E+03 0.319E-02 1.37 0.0 T 2 -213.3379294 0.166379E-05 0.456E-02 1.37 1.0 T 3 -213.3379398 -0.103979E-04 0.128E-02 1.37 1.0 T 4 -213.3379396 0.172772E-06 0.949E-03 1.37 1.0 T 5 -213.3379401 -0.501197E-06 0.362E-03 1.37 2.5 T 6 -213.3379402 -0.120312E-06 0.178E-03 1.37 5.1 T 7 -213.3379402 -0.203420E-07 0.583E-04 1.37 15.5 T 8 -213.3379402 -0.340319E-08 0.378E-04 1.37 23.9 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.081 sec * total energy : -210.4968815 Eh change -0.3488623E-03 Eh gradient norm : 0.0062742 Eh/α predicted -0.2635327E-03 ( -24.46%) displ. norm : 0.2605315 α lambda -0.3355115E-03 maximum displ.: 0.0798301 α in ANC's #11, #27, #47, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -213.3376094 -0.213338E+03 0.367E-02 1.37 0.0 T 2 -213.3376110 -0.159164E-05 0.338E-02 1.38 1.0 T 3 -213.3376144 -0.346651E-05 0.219E-02 1.37 1.0 T 4 -213.3376140 0.429464E-06 0.947E-03 1.37 1.0 T 5 -213.3376154 -0.140937E-05 0.345E-03 1.37 2.6 T 6 -213.3376155 -0.109883E-06 0.880E-04 1.37 10.3 T 7 -213.3376155 -0.202886E-07 0.672E-04 1.37 13.4 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.081 sec * total energy : -210.4971287 Eh change -0.2472010E-03 Eh gradient norm : 0.0064967 Eh/α predicted -0.1791461E-03 ( -27.53%) displ. norm : 0.2958446 α lambda -0.2921915E-03 maximum displ.: 0.0928039 α in ANC's #11, #9, #47, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -213.3400281 -0.213340E+03 0.388E-02 1.38 0.0 T 2 -213.3400301 -0.205862E-05 0.268E-02 1.38 1.0 T 3 -213.3400290 0.106461E-05 0.251E-02 1.38 1.0 T 4 -213.3400318 -0.273081E-05 0.149E-02 1.38 1.0 T 5 -213.3400342 -0.245727E-05 0.234E-03 1.38 3.9 T 6 -213.3400344 -0.182178E-06 0.890E-04 1.38 10.1 T 7 -213.3400344 -0.154390E-07 0.625E-04 1.38 14.4 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.081 sec * total energy : -210.4973406 Eh change -0.2118369E-03 Eh gradient norm : 0.0061123 Eh/α predicted -0.1588836E-03 ( -25.00%) displ. norm : 0.2921076 α lambda -0.2166492E-03 maximum displ.: 0.0952344 α in ANC's #11, #9, #47, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -213.3421822 -0.213342E+03 0.363E-02 1.38 0.0 T 2 -213.3421798 0.238427E-05 0.261E-02 1.39 1.0 T 3 -213.3421730 0.681491E-05 0.311E-02 1.38 1.0 T 4 -213.3421848 -0.117616E-04 0.143E-02 1.38 1.0 T 5 -213.3421875 -0.266904E-05 0.260E-03 1.38 3.5 T 6 -213.3421876 -0.179793E-06 0.140E-03 1.38 6.4 T 7 -213.3421876 -0.100992E-07 0.574E-04 1.38 15.7 T 8 -213.3421876 -0.580516E-08 0.295E-04 1.38 30.5 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.081 sec * total energy : -210.4975003 Eh change -0.1597229E-03 Eh gradient norm : 0.0053753 Eh/α predicted -0.1175703E-03 ( -26.39%) displ. norm : 0.2884897 α lambda -0.2009142E-03 maximum displ.: 0.1050997 α in ANC's #9, #11, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -213.3447009 -0.213345E+03 0.351E-02 1.39 0.0 T 2 -213.3447011 -0.204882E-06 0.236E-02 1.39 1.0 T 3 -213.3446921 0.907595E-05 0.297E-02 1.39 1.0 T 4 -213.3447041 -0.120029E-04 0.114E-02 1.39 1.0 T 5 -213.3447057 -0.161457E-05 0.257E-03 1.39 3.5 T 6 -213.3447058 -0.117744E-06 0.125E-03 1.39 7.2 T 7 -213.3447058 -0.158998E-07 0.582E-04 1.39 15.5 T 8 -213.3447058 -0.189453E-08 0.273E-04 1.39 33.0 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.081 sec * total energy : -210.4976418 Eh change -0.1415355E-03 Eh gradient norm : 0.0048530 Eh/α predicted -0.1088188E-03 ( -23.12%) displ. norm : 0.3261091 α lambda -0.1771869E-03 maximum displ.: 0.1204763 α in ANC's #9, #11, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -213.3436191 -0.213344E+03 0.366E-02 1.39 0.0 T 2 -213.3436205 -0.146239E-05 0.238E-02 1.39 1.0 T 3 -213.3436163 0.426843E-05 0.295E-02 1.39 1.0 T 4 -213.3436211 -0.486997E-05 0.851E-03 1.39 1.1 T 5 -213.3436220 -0.904233E-06 0.258E-03 1.39 3.5 T 6 -213.3436221 -0.722574E-07 0.901E-04 1.39 10.0 T 7 -213.3436221 -0.439454E-08 0.588E-04 1.39 15.3 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.081 sec * total energy : -210.4977609 Eh change -0.1190968E-03 Eh gradient norm : 0.0046833 Eh/α predicted -0.9801774E-04 ( -17.70%) displ. norm : 0.2748855 α lambda -0.1754089E-03 maximum displ.: 0.1078999 α in ANC's #9, #11, #1, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -213.3450560 -0.213345E+03 0.329E-02 1.39 0.0 T 2 -213.3450543 0.171222E-05 0.268E-02 1.39 1.0 T 3 -213.3450549 -0.600524E-06 0.271E-02 1.39 1.0 T 4 -213.3450595 -0.464667E-05 0.110E-02 1.39 1.0 T 5 -213.3450613 -0.176227E-05 0.243E-03 1.39 3.7 T 6 -213.3450615 -0.200563E-06 0.140E-03 1.39 6.4 T 7 -213.3450615 -0.101965E-07 0.493E-04 1.39 18.3 T 8 -213.3450615 0.257515E-08 0.375E-04 1.39 24.0 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.081 sec * total energy : -210.4978785 Eh change -0.1176158E-03 Eh gradient norm : 0.0057818 Eh/α predicted -0.9433197E-04 ( -19.80%) displ. norm : 0.3240861 α lambda -0.1617660E-03 maximum displ.: 0.1313723 α in ANC's #11, #9, #10, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -213.3417940 -0.213342E+03 0.364E-02 1.40 0.0 T 2 -213.3417719 0.220783E-04 0.457E-02 1.40 1.0 T 3 -213.3418053 -0.333427E-04 0.213E-02 1.40 1.0 T 4 -213.3417932 0.120759E-04 0.156E-02 1.40 1.0 T 5 -213.3418065 -0.132883E-04 0.425E-03 1.40 2.1 T 6 -213.3418067 -0.179996E-06 0.112E-03 1.40 8.0 T 7 -213.3418067 -0.295803E-07 0.671E-04 1.40 13.4 T 8 -213.3418067 -0.209086E-07 0.303E-04 1.40 29.7 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.081 sec * total energy : -210.4979973 Eh change -0.1187675E-03 Eh gradient norm : 0.0057710 Eh/α predicted -0.8937884E-04 ( -24.74%) displ. norm : 0.3417942 α lambda -0.2299268E-03 maximum displ.: 0.1310075 α in ANC's #9, #11, #10, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -213.3413391 -0.213341E+03 0.421E-02 1.41 0.0 T 2 -213.3413002 0.388916E-04 0.583E-02 1.40 1.0 T 3 -213.3413602 -0.600158E-04 0.221E-02 1.40 1.0 T 4 -213.3413436 0.166264E-04 0.195E-02 1.40 1.0 T 5 -213.3413610 -0.173835E-04 0.549E-03 1.40 1.6 T 6 -213.3413614 -0.380532E-06 0.160E-03 1.40 5.6 T 7 -213.3413614 -0.510249E-07 0.742E-04 1.40 12.2 T 8 -213.3413614 -0.256913E-07 0.364E-04 1.40 24.8 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.081 sec * total energy : -210.4981640 Eh change -0.1666470E-03 Eh gradient norm : 0.0058552 Eh/α predicted -0.1283969E-03 ( -22.95%) displ. norm : 0.4227900 α lambda -0.2378793E-03 maximum displ.: 0.1752038 α in ANC's #11, #9, #10, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -213.3392496 -0.213339E+03 0.449E-02 1.41 0.0 T 2 -213.3392304 0.192250E-04 0.529E-02 1.41 1.0 T 3 -213.3392618 -0.314214E-04 0.256E-02 1.41 1.0 T 4 -213.3392560 0.579884E-05 0.193E-02 1.41 1.0 T 5 -213.3392637 -0.770833E-05 0.471E-03 1.41 1.9 T 6 -213.3392641 -0.377745E-06 0.174E-03 1.41 5.2 T 7 -213.3392641 -0.307883E-07 0.668E-04 1.41 13.5 T 8 -213.3392642 -0.158570E-07 0.363E-04 1.41 24.8 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.081 sec * total energy : -210.4983320 Eh change -0.1680666E-03 Eh gradient norm : 0.0075401 Eh/α predicted -0.1402006E-03 ( -16.58%) displ. norm : 0.3296412 α lambda -0.2718625E-03 maximum displ.: 0.1269310 α in ANC's #10, #11, #9, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -213.3415723 -0.213342E+03 0.449E-02 1.40 0.0 T 2 -213.3415725 -0.244634E-06 0.467E-02 1.41 1.0 T 3 -213.3415811 -0.859228E-05 0.215E-02 1.41 1.0 T 4 -213.3415801 0.108429E-05 0.175E-02 1.41 1.0 T 5 -213.3415822 -0.218429E-05 0.305E-03 1.41 3.0 T 6 -213.3415824 -0.178154E-06 0.153E-03 1.41 5.9 T 7 -213.3415824 -0.169344E-07 0.618E-04 1.41 14.6 T 8 -213.3415824 -0.409611E-08 0.299E-04 1.41 30.2 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.081 sec * total energy : -210.4985023 Eh change -0.1702831E-03 Eh gradient norm : 0.0073509 Eh/α predicted -0.1507025E-03 ( -11.50%) displ. norm : 0.3728484 α lambda -0.2112774E-03 maximum displ.: 0.1506297 α in ANC's #9, #11, #10, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -213.3417121 -0.213342E+03 0.436E-02 1.40 0.0 T 2 -213.3417043 0.777385E-05 0.473E-02 1.41 1.0 T 3 -213.3417179 -0.135322E-04 0.235E-02 1.41 1.0 T 4 -213.3417187 -0.804460E-06 0.197E-02 1.41 1.0 T 5 -213.3417203 -0.163371E-05 0.287E-03 1.41 3.1 T 6 -213.3417204 -0.139080E-06 0.153E-03 1.41 5.9 T 7 -213.3417204 -0.695061E-08 0.521E-04 1.41 17.3 T 8 -213.3417204 -0.408636E-08 0.395E-04 1.41 22.8 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.081 sec * total energy : -210.4986571 Eh change -0.1548219E-03 Eh gradient norm : 0.0066969 Eh/α predicted -0.1203241E-03 ( -22.28%) displ. norm : 0.3243019 α lambda -0.2167257E-03 maximum displ.: 0.1253482 α in ANC's #9, #10, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -213.3442653 -0.213344E+03 0.502E-02 1.40 0.0 T 2 -213.3442284 0.368954E-04 0.700E-02 1.40 1.0 T 3 -213.3442853 -0.568175E-04 0.256E-02 1.40 1.0 T 4 -213.3442866 -0.132870E-05 0.164E-02 1.40 1.0 T 5 -213.3442873 -0.678582E-06 0.593E-03 1.40 1.5 T 6 -213.3442877 -0.485180E-06 0.180E-03 1.40 5.0 T 7 -213.3442877 0.211021E-07 0.743E-04 1.40 12.1 T 8 -213.3442878 -0.316149E-07 0.469E-04 1.40 19.2 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.081 sec * total energy : -210.4988077 Eh change -0.1505289E-03 Eh gradient norm : 0.0045942 Eh/α predicted -0.1197628E-03 ( -20.44%) displ. norm : 0.3671880 α lambda -0.1391362E-03 maximum displ.: 0.1448318 α in ANC's #9, #10, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -213.3434568 -0.213343E+03 0.446E-02 1.40 0.0 T 2 -213.3434525 0.423892E-05 0.446E-02 1.40 1.0 T 3 -213.3434610 -0.844419E-05 0.236E-02 1.40 1.0 T 4 -213.3434609 0.657343E-07 0.215E-02 1.40 1.0 T 5 -213.3434631 -0.225020E-05 0.259E-03 1.40 3.5 T 6 -213.3434632 -0.760955E-07 0.167E-03 1.40 5.4 T 7 -213.3434632 -0.873393E-08 0.440E-04 1.40 20.5 T 8 -213.3434632 -0.252939E-08 0.300E-04 1.40 30.1 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.081 sec * total energy : -210.4989151 Eh change -0.1074855E-03 Eh gradient norm : 0.0046839 Eh/α predicted -0.7894847E-04 ( -26.55%) displ. norm : 0.3694434 α lambda -0.1541396E-03 maximum displ.: 0.1318240 α in ANC's #9, #1, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -213.3447964 -0.213345E+03 0.496E-02 1.40 0.0 T 2 -213.3447936 0.279973E-05 0.477E-02 1.40 1.0 T 3 -213.3448013 -0.776068E-05 0.247E-02 1.40 1.0 T 4 -213.3447998 0.155377E-05 0.251E-02 1.40 1.0 T 5 -213.3448034 -0.360455E-05 0.246E-03 1.40 3.7 T 6 -213.3448035 -0.903418E-07 0.153E-03 1.40 5.9 T 7 -213.3448035 -0.614713E-08 0.519E-04 1.40 17.4 T 8 -213.3448035 -0.270555E-08 0.206E-04 1.40 43.8 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.081 sec * total energy : -210.4990227 Eh change -0.1075298E-03 Eh gradient norm : 0.0049058 Eh/α predicted -0.8759338E-04 ( -18.54%) displ. norm : 0.4130020 α lambda -0.1264066E-03 maximum displ.: 0.1530866 α in ANC's #9, #1, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -213.3425330 -0.213343E+03 0.484E-02 1.41 0.0 T 2 -213.3425309 0.206721E-05 0.420E-02 1.41 1.0 T 3 -213.3425375 -0.651226E-05 0.229E-02 1.41 1.0 T 4 -213.3425362 0.126196E-05 0.222E-02 1.41 1.0 T 5 -213.3425391 -0.295175E-05 0.222E-03 1.41 4.1 T 6 -213.3425392 -0.843062E-07 0.115E-03 1.41 7.8 T 7 -213.3425392 -0.680996E-08 0.536E-04 1.41 16.8 T 8 -213.3425392 0.465099E-08 0.456E-04 1.41 19.8 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.081 sec * total energy : -210.4991144 Eh change -0.9169776E-04 Eh gradient norm : 0.0046812 Eh/α predicted -0.7398466E-04 ( -19.32%) displ. norm : 0.3532867 α lambda -0.1285235E-03 maximum displ.: 0.1300183 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -213.3437210 -0.213344E+03 0.468E-02 1.42 0.0 T 2 -213.3437187 0.228987E-05 0.440E-02 1.42 1.0 T 3 -213.3437267 -0.800134E-05 0.214E-02 1.42 1.0 T 4 -213.3437253 0.145069E-05 0.233E-02 1.42 1.0 T 5 -213.3437280 -0.271825E-05 0.245E-03 1.42 3.7 T 6 -213.3437281 -0.975994E-07 0.130E-03 1.42 6.9 T 7 -213.3437281 -0.971426E-08 0.556E-04 1.42 16.2 T 8 -213.3437281 0.402002E-08 0.435E-04 1.42 20.7 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.081 sec * total energy : -210.4992067 Eh change -0.9236549E-04 Eh gradient norm : 0.0038365 Eh/α predicted -0.7228493E-04 ( -21.74%) displ. norm : 0.3835396 α lambda -0.1006818E-03 maximum displ.: 0.1438035 α in ANC's #1, #3, #9, ... * RMSD in coord.: 0.5213022 α energy gain -0.6559031E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9903902984551651E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010015 0.010093 0.010126 0.010182 0.010235 0.010298 0.010377 0.010407 0.010455 0.010601 0.010730 Highest eigenvalues 2.198625 2.205180 2.211885 2.344902 2.347030 2.347694 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -213.3429151 -0.213343E+03 0.481E-02 1.43 0.0 T 2 -213.3429135 0.160709E-05 0.469E-02 1.43 1.0 T 3 -213.3429209 -0.744860E-05 0.218E-02 1.43 1.0 T 4 -213.3429195 0.144143E-05 0.218E-02 1.43 1.0 T 5 -213.3429219 -0.244002E-05 0.216E-03 1.43 4.2 T 6 -213.3429220 -0.805014E-07 0.124E-03 1.43 7.3 T 7 -213.3429220 -0.830414E-08 0.572E-04 1.43 15.8 T 8 -213.3429220 0.814111E-09 0.354E-04 1.43 25.5 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.081 sec * total energy : -210.4992795 Eh change -0.7277895E-04 Eh gradient norm : 0.0040407 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0457890 α lambda -0.5200036E-04 maximum displ.: 0.0149497 α in ANC's #11, #1, #24, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -213.3442666 -0.213344E+03 0.859E-03 1.43 0.0 T 2 -213.3442666 0.383056E-08 0.710E-03 1.43 1.3 T 3 -213.3442668 -0.190835E-06 0.558E-03 1.43 1.6 T 4 -213.3442669 -0.109910E-06 0.325E-03 1.43 2.8 T 5 -213.3442670 -0.695140E-07 0.611E-04 1.43 14.7 T 6 -213.3442670 -0.609833E-08 0.305E-04 1.43 29.5 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.081 sec * total energy : -210.4993218 Eh change -0.4229522E-04 Eh gradient norm : 0.0017459 Eh/α predicted -0.2630644E-04 ( -37.80%) displ. norm : 0.2190871 α lambda -0.9671310E-04 maximum displ.: 0.0775826 α in ANC's #11, #1, #24, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -213.3465848 -0.213347E+03 0.375E-02 1.44 0.0 T 2 -213.3465840 0.750747E-06 0.339E-02 1.44 1.0 T 3 -213.3465868 -0.275176E-05 0.203E-02 1.44 1.0 T 4 -213.3465860 0.746113E-06 0.171E-02 1.44 1.0 T 5 -213.3465881 -0.211187E-05 0.215E-03 1.44 4.2 T 6 -213.3465882 -0.548626E-07 0.125E-03 1.44 7.2 T 7 -213.3465882 -0.724893E-08 0.552E-04 1.44 16.3 T 8 -213.3465882 -0.237603E-08 0.378E-04 1.44 23.8 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.081 sec * total energy : -210.4993726 Eh change -0.5080102E-04 Eh gradient norm : 0.0057651 Eh/α predicted -0.4938938E-04 ( -2.78%) displ. norm : 0.1686296 α lambda -0.1219408E-03 maximum displ.: 0.0555136 α in ANC's #11, #1, #24, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -213.3465905 -0.213347E+03 0.327E-02 1.44 0.0 T 2 -213.3465882 0.226351E-05 0.368E-02 1.44 1.0 T 3 -213.3465935 -0.530327E-05 0.146E-02 1.44 1.0 T 4 -213.3465926 0.945789E-06 0.137E-02 1.44 1.0 T 5 -213.3465941 -0.152465E-05 0.184E-03 1.44 4.9 T 6 -213.3465941 -0.434030E-07 0.127E-03 1.44 7.1 T 7 -213.3465941 -0.399285E-08 0.601E-04 1.44 15.0 T 8 -213.3465941 -0.412979E-08 0.271E-04 1.44 33.3 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.081 sec * total energy : -210.4993938 Eh change -0.2118798E-04 Eh gradient norm : 0.0074257 Eh/α predicted -0.6270742E-04 ( 195.96%) displ. norm : 0.0292290 α lambda -0.9283580E-04 maximum displ.: 0.0070491 α in ANC's #35, #1, #17, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -213.3456872 -0.213346E+03 0.109E-02 1.44 0.0 T 2 -213.3456869 0.336814E-06 0.109E-02 1.44 1.0 T 3 -213.3456881 -0.121028E-05 0.469E-03 1.44 1.9 T 4 -213.3456880 0.147830E-07 0.549E-03 1.44 1.6 T 5 -213.3456882 -0.146037E-06 0.713E-04 1.44 12.6 T 6 -213.3456882 -0.617314E-08 0.459E-04 1.44 19.7 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.081 sec * total energy : -210.4994623 Eh change -0.6848601E-04 Eh gradient norm : 0.0036878 Eh/α predicted -0.4646160E-04 ( -32.16%) displ. norm : 0.1512344 α lambda -0.9015406E-04 maximum displ.: 0.0556123 α in ANC's #1, #11, #17, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -213.3441354 -0.213344E+03 0.205E-02 1.44 0.0 T 2 -213.3441338 0.165852E-05 0.155E-02 1.44 1.0 T 3 -213.3441333 0.440964E-06 0.158E-02 1.44 1.0 T 4 -213.3441368 -0.348716E-05 0.101E-02 1.44 1.0 T 5 -213.3441375 -0.688553E-06 0.137E-03 1.44 6.6 T 6 -213.3441375 -0.267050E-07 0.917E-04 1.44 9.8 T 7 -213.3441375 -0.170354E-08 0.294E-04 1.44 30.6 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.081 sec * total energy : -210.4995254 Eh change -0.6309938E-04 Eh gradient norm : 0.0019536 Eh/α predicted -0.4610890E-04 ( -26.93%) displ. norm : 0.3099602 α lambda -0.5921068E-04 maximum displ.: 0.1176209 α in ANC's #1, #11, #17, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -213.3422777 -0.213342E+03 0.385E-02 1.43 0.0 T 2 -213.3422768 0.883979E-06 0.263E-02 1.43 1.0 T 3 -213.3422720 0.480679E-05 0.268E-02 1.43 1.0 T 4 -213.3422790 -0.703247E-05 0.162E-02 1.43 1.0 T 5 -213.3422803 -0.129586E-05 0.187E-03 1.43 4.8 T 6 -213.3422804 -0.546451E-07 0.103E-03 1.43 8.7 T 7 -213.3422804 -0.216872E-08 0.464E-04 1.43 19.4 T 8 -213.3422804 0.399297E-08 0.432E-04 1.43 20.9 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.081 sec * total energy : -210.4995747 Eh change -0.4936237E-04 Eh gradient norm : 0.0051844 Eh/α predicted -0.3086985E-04 ( -37.46%) displ. norm : 0.0988397 α lambda -0.4463776E-04 maximum displ.: 0.0434956 α in ANC's #1, #11, #6, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -213.3431875 -0.213343E+03 0.123E-02 1.43 0.0 T 2 -213.3431875 0.879427E-07 0.943E-03 1.43 1.0 T 3 -213.3431874 0.191634E-07 0.853E-03 1.43 1.1 T 4 -213.3431878 -0.372349E-06 0.577E-03 1.43 1.6 T 5 -213.3431880 -0.174251E-06 0.550E-04 1.43 16.4 T 6 -213.3431880 -0.430816E-08 0.476E-04 1.43 18.9 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.081 sec * total energy : -210.4996127 Eh change -0.3794294E-04 Eh gradient norm : 0.0036989 Eh/α predicted -0.2253732E-04 ( -40.60%) displ. norm : 0.2774701 α lambda -0.9283352E-04 maximum displ.: 0.1214947 α in ANC's #1, #11, #6, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -213.3445259 -0.213345E+03 0.362E-02 1.43 0.0 T 2 -213.3445221 0.376620E-05 0.307E-02 1.43 1.0 T 3 -213.3445255 -0.341265E-05 0.244E-02 1.43 1.0 T 4 -213.3445287 -0.312902E-05 0.173E-02 1.43 1.0 T 5 -213.3445300 -0.132612E-05 0.168E-03 1.43 5.4 T 6 -213.3445301 -0.842940E-07 0.125E-03 1.43 7.2 T 7 -213.3445301 -0.136561E-07 0.402E-04 1.43 22.4 T 8 -213.3445301 -0.799474E-09 0.335E-04 1.43 26.9 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.081 sec * total energy : -210.4996767 Eh change -0.6398792E-04 Eh gradient norm : 0.0015106 Eh/α predicted -0.4999074E-04 ( -21.87%) displ. norm : 0.3728323 α lambda -0.4499830E-04 maximum displ.: 0.1674526 α in ANC's #1, #11, #6, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -213.3443362 -0.213344E+03 0.492E-02 1.42 0.0 T 2 -213.3443310 0.511552E-05 0.436E-02 1.43 1.0 T 3 -213.3443379 -0.685810E-05 0.294E-02 1.43 1.0 T 4 -213.3443394 -0.149388E-05 0.251E-02 1.43 1.0 T 5 -213.3443427 -0.329246E-05 0.177E-03 1.43 5.1 T 6 -213.3443428 -0.868518E-07 0.142E-03 1.43 6.3 T 7 -213.3443428 -0.154549E-07 0.487E-04 1.43 18.5 T 8 -213.3443428 0.304067E-08 0.395E-04 1.43 22.8 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.081 sec * total energy : -210.4997201 Eh change -0.4345121E-04 Eh gradient norm : 0.0020615 Eh/α predicted -0.2389035E-04 ( -45.02%) displ. norm : 0.1207378 α lambda -0.3098934E-04 maximum displ.: 0.0570062 α in ANC's #1, #3, #11, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -213.3451724 -0.213345E+03 0.185E-02 1.42 0.0 T 2 -213.3451718 0.627231E-06 0.188E-02 1.43 1.0 T 3 -213.3451734 -0.166105E-05 0.975E-03 1.43 1.0 T 4 -213.3451735 -0.288801E-07 0.866E-03 1.42 1.0 T 5 -213.3451738 -0.382941E-06 0.817E-04 1.42 11.0 T 6 -213.3451739 -0.181014E-07 0.648E-04 1.42 13.9 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.081 sec * total energy : -210.4997430 Eh change -0.2289901E-04 Eh gradient norm : 0.0017957 Eh/α predicted -0.1572458E-04 ( -31.33%) displ. norm : 0.3165441 α lambda -0.3886682E-04 maximum displ.: 0.1505265 α in ANC's #1, #3, #11, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -213.3439535 -0.213344E+03 0.449E-02 1.42 0.0 T 2 -213.3439523 0.116530E-05 0.430E-02 1.42 1.0 T 3 -213.3439577 -0.542616E-05 0.215E-02 1.42 1.0 T 4 -213.3439557 0.202811E-05 0.227E-02 1.42 1.0 T 5 -213.3439590 -0.325995E-05 0.201E-03 1.42 4.5 T 6 -213.3439590 -0.780621E-07 0.122E-03 1.42 7.4 T 7 -213.3439591 -0.820171E-08 0.550E-04 1.42 16.4 T 8 -213.3439591 -0.219731E-08 0.384E-04 1.42 23.5 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.081 sec * total energy : -210.4997800 Eh change -0.3697915E-04 Eh gradient norm : 0.0017599 Eh/α predicted -0.2030006E-04 ( -45.10%) displ. norm : 0.1652947 α lambda -0.2818303E-04 maximum displ.: 0.0924254 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -213.3446796 -0.213345E+03 0.225E-02 1.42 0.0 T 2 -213.3446795 0.149221E-06 0.224E-02 1.42 1.0 T 3 -213.3446810 -0.154234E-05 0.106E-02 1.42 1.0 T 4 -213.3446807 0.317935E-06 0.980E-03 1.42 1.0 T 5 -213.3446813 -0.587814E-06 0.968E-04 1.42 9.3 T 6 -213.3446813 -0.133593E-07 0.725E-04 1.42 12.4 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.081 sec * total energy : -210.4998070 Eh change -0.2704251E-04 Eh gradient norm : 0.0023719 Eh/α predicted -0.1426595E-04 ( -47.25%) displ. norm : 0.1123499 α lambda -0.2579859E-04 maximum displ.: 0.0620677 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -213.3445051 -0.213345E+03 0.125E-02 1.42 0.0 T 2 -213.3445049 0.257286E-06 0.121E-02 1.42 1.0 T 3 -213.3445054 -0.552821E-06 0.635E-03 1.42 1.4 T 4 -213.3445053 0.880652E-07 0.591E-03 1.42 1.5 T 5 -213.3445056 -0.232652E-06 0.794E-04 1.42 11.4 T 6 -213.3445056 -0.688337E-08 0.374E-04 1.42 24.1 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.081 sec * total energy : -210.4998290 Eh change -0.2192518E-04 Eh gradient norm : 0.0015496 Eh/α predicted -0.1306388E-04 ( -40.42%) displ. norm : 0.2916777 α lambda -0.4197214E-04 maximum displ.: 0.1609809 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -213.3440920 -0.213344E+03 0.296E-02 1.43 0.0 T 2 -213.3440900 0.205145E-05 0.282E-02 1.42 1.0 T 3 -213.3440942 -0.417868E-05 0.166E-02 1.42 1.0 T 4 -213.3440943 -0.136209E-06 0.147E-02 1.42 1.0 T 5 -213.3440955 -0.118600E-05 0.217E-03 1.42 4.2 T 6 -213.3440956 -0.836540E-07 0.102E-03 1.42 8.9 T 7 -213.3440956 -0.302049E-08 0.333E-04 1.42 27.1 T 8 -213.3440956 0.574261E-09 0.278E-04 1.42 32.4 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.081 sec * total energy : -210.4998656 Eh change -0.3658728E-04 Eh gradient norm : 0.0017350 Eh/α predicted -0.2178200E-04 ( -40.47%) displ. norm : 0.1138078 α lambda -0.1310847E-04 maximum displ.: 0.0661372 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -213.3441784 -0.213344E+03 0.102E-02 1.42 0.0 T 2 -213.3441783 0.860721E-07 0.105E-02 1.42 1.0 T 3 -213.3441787 -0.444409E-06 0.464E-03 1.42 1.9 T 4 -213.3441787 0.309271E-07 0.474E-03 1.42 1.9 T 5 -213.3441788 -0.777040E-07 0.484E-04 1.42 18.6 T 6 -213.3441788 -0.520384E-08 0.267E-04 1.42 33.8 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.081 sec * total energy : -210.4998824 Eh change -0.1684934E-04 Eh gradient norm : 0.0013603 Eh/α predicted -0.6594398E-05 ( -60.86%) displ. norm : 0.2078469 α lambda -0.2659417E-04 maximum displ.: 0.1299733 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -213.3443616 -0.213344E+03 0.183E-02 1.42 0.0 T 2 -213.3443611 0.516851E-06 0.194E-02 1.42 1.0 T 3 -213.3443627 -0.153619E-05 0.898E-03 1.42 1.0 T 4 -213.3443627 0.138418E-07 0.794E-03 1.42 1.1 T 5 -213.3443629 -0.208089E-06 0.837E-04 1.42 10.8 T 6 -213.3443629 -0.139268E-07 0.410E-04 1.42 22.0 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.081 sec * total energy : -210.4999129 Eh change -0.3044943E-04 Eh gradient norm : 0.0011368 Eh/α predicted -0.1355420E-04 ( -55.49%) displ. norm : 0.2540920 α lambda -0.2442768E-04 maximum displ.: 0.1636271 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -213.3443400 -0.213344E+03 0.205E-02 1.42 0.0 T 2 -213.3443396 0.351930E-06 0.199E-02 1.42 1.0 T 3 -213.3443409 -0.125520E-05 0.103E-02 1.42 1.0 T 4 -213.3443408 0.113031E-06 0.946E-03 1.42 1.0 T 5 -213.3443412 -0.367217E-06 0.833E-04 1.42 10.8 T 6 -213.3443412 -0.105123E-07 0.647E-04 1.42 13.9 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.081 sec * total energy : -210.4999399 Eh change -0.2708818E-04 Eh gradient norm : 0.0015474 Eh/α predicted -0.1256736E-04 ( -53.61%) displ. norm : 0.2446945 α lambda -0.1972811E-04 maximum displ.: 0.1591009 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -213.3440117 -0.213344E+03 0.188E-02 1.42 0.0 T 2 -213.3440117 0.303120E-08 0.164E-02 1.42 1.0 T 3 -213.3440123 -0.660903E-06 0.918E-03 1.42 1.0 T 4 -213.3440122 0.157568E-06 0.817E-03 1.42 1.1 T 5 -213.3440125 -0.335173E-06 0.587E-04 1.42 15.4 T 6 -213.3440125 -0.125840E-08 0.495E-04 1.42 18.2 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.081 sec * total energy : -210.4999639 Eh change -0.2394886E-04 Eh gradient norm : 0.0014141 Eh/α predicted -0.1013078E-04 ( -57.70%) displ. norm : 0.2482204 α lambda -0.2467317E-04 maximum displ.: 0.1654052 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -213.3449687 -0.213345E+03 0.185E-02 1.42 0.0 T 2 -213.3449689 -0.160097E-06 0.143E-02 1.42 1.0 T 3 -213.3449691 -0.189418E-06 0.111E-02 1.42 1.0 T 4 -213.3449691 -0.665266E-07 0.633E-03 1.42 1.4 T 5 -213.3449694 -0.312901E-06 0.684E-04 1.42 13.2 T 6 -213.3449694 -0.797183E-08 0.437E-04 1.42 20.7 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.081 sec * total energy : -210.4999931 Eh change -0.2917510E-04 Eh gradient norm : 0.0013309 Eh/α predicted -0.1267892E-04 ( -56.54%) displ. norm : 0.3297639 α lambda -0.2804871E-04 maximum displ.: 0.2175818 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -213.3443634 -0.213344E+03 0.265E-02 1.42 0.0 T 2 -213.3443630 0.392238E-06 0.235E-02 1.43 1.0 T 3 -213.3443642 -0.113108E-05 0.152E-02 1.43 1.0 T 4 -213.3443641 0.305875E-07 0.108E-02 1.42 1.0 T 5 -213.3443648 -0.710377E-06 0.118E-03 1.42 7.6 T 6 -213.3443649 -0.168512E-07 0.768E-04 1.42 11.7 T 7 -213.3443649 -0.246004E-08 0.373E-04 1.42 24.2 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.081 sec * total energy : -210.5000239 Eh change -0.3078356E-04 Eh gradient norm : 0.0012855 Eh/α predicted -0.1470482E-04 ( -52.23%) displ. norm : 0.2803681 α lambda -0.2025497E-04 maximum displ.: 0.1846703 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -213.3444004 -0.213344E+03 0.210E-02 1.43 0.0 T 2 -213.3444000 0.344919E-06 0.187E-02 1.43 1.0 T 3 -213.3444007 -0.731210E-06 0.123E-02 1.43 1.0 T 4 -213.3444008 -0.630896E-07 0.788E-03 1.43 1.1 T 5 -213.3444012 -0.396343E-06 0.706E-04 1.43 12.8 T 6 -213.3444012 -0.880868E-08 0.488E-04 1.43 18.5 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.081 sec * total energy : -210.5000477 Eh change -0.2383552E-04 Eh gradient norm : 0.0010669 Eh/α predicted -0.1048569E-04 ( -56.01%) displ. norm : 0.2546510 α lambda -0.1701007E-04 maximum displ.: 0.1670914 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -213.3450629 -0.213345E+03 0.183E-02 1.43 0.0 T 2 -213.3450628 0.896836E-07 0.148E-02 1.43 1.0 T 3 -213.3450630 -0.214894E-06 0.110E-02 1.43 1.0 T 4 -213.3450631 -0.892692E-07 0.674E-03 1.43 1.3 T 5 -213.3450634 -0.291523E-06 0.571E-04 1.43 15.8 T 6 -213.3450634 -0.400996E-08 0.509E-04 1.43 17.7 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.081 sec * total energy : -210.5000689 Eh change -0.2119914E-04 Eh gradient norm : 0.0009663 Eh/α predicted -0.8751831E-05 ( -58.72%) displ. norm : 0.2856788 α lambda -0.1931804E-04 maximum displ.: 0.1872725 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -213.3449887 -0.213345E+03 0.199E-02 1.43 0.0 T 2 -213.3449886 0.897820E-07 0.166E-02 1.43 1.0 T 3 -213.3449890 -0.412794E-06 0.109E-02 1.43 1.0 T 4 -213.3449889 0.839079E-07 0.774E-03 1.43 1.2 T 5 -213.3449893 -0.394510E-06 0.606E-04 1.43 14.9 T 6 -213.3449893 -0.310138E-08 0.653E-04 1.43 13.8 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.081 sec * total energy : -210.5000937 Eh change -0.2485952E-04 Eh gradient norm : 0.0009725 Eh/α predicted -0.1001324E-04 ( -59.72%) displ. norm : 0.3480558 α lambda -0.2364951E-04 maximum displ.: 0.2258905 α in ANC's #1, #3, #2, ... * RMSD in coord.: 0.3897885 α energy gain -0.8870148E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9807322960282184E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010016 0.010089 0.010127 0.010185 0.010229 0.010289 0.010375 0.010406 0.010457 0.010589 0.010712 Highest eigenvalues 2.199866 2.204606 2.213632 2.347099 2.347199 2.348686 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -213.3446913 -0.213345E+03 0.240E-02 1.42 0.0 T 2 -213.3446912 0.102832E-06 0.198E-02 1.43 1.0 T 3 -213.3446916 -0.483626E-06 0.136E-02 1.43 1.0 T 4 -213.3446916 0.526281E-07 0.935E-03 1.42 1.0 T 5 -213.3446921 -0.546182E-06 0.956E-04 1.42 9.4 T 6 -213.3446921 -0.105711E-07 0.766E-04 1.42 11.8 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.081 sec * total energy : -210.5001236 Eh change -0.2983564E-04 Eh gradient norm : 0.0009471 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0277455 α lambda -0.6301531E-05 maximum displ.: 0.0108663 α in ANC's #2, #25, #10, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -213.3447304 -0.213345E+03 0.408E-03 1.42 0.0 T 2 -213.3447304 0.836977E-08 0.364E-03 1.42 2.5 T 3 -213.3447305 -0.765714E-07 0.269E-03 1.42 3.4 T 4 -213.3447305 -0.813529E-08 0.152E-03 1.42 5.9 T 5 -213.3447305 -0.254501E-07 0.301E-04 1.42 29.9 T 6 -213.3447305 -0.219302E-08 0.152E-04 1.42 59.3 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.081 sec * total energy : -210.5001315 Eh change -0.7882393E-05 Eh gradient norm : 0.0005159 Eh/α predicted -0.3157981E-05 ( -59.94%) displ. norm : 0.1439133 α lambda -0.2506935E-04 maximum displ.: 0.0549963 α in ANC's #2, #25, #10, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -213.3446107 -0.213345E+03 0.214E-02 1.42 0.0 T 2 -213.3446110 -0.258759E-06 0.212E-02 1.42 1.0 T 3 -213.3446124 -0.139334E-05 0.108E-02 1.42 1.0 T 4 -213.3446120 0.373444E-06 0.977E-03 1.42 1.0 T 5 -213.3446126 -0.623046E-06 0.148E-03 1.42 6.1 T 6 -213.3446127 -0.416777E-07 0.768E-04 1.42 11.7 T 7 -213.3446127 -0.239129E-08 0.385E-04 1.42 23.4 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.081 sec * total energy : -210.5001355 Eh change -0.4081373E-05 Eh gradient norm : 0.0031483 Eh/α predicted -0.1265477E-04 ( 210.06%) displ. norm : 0.0759956 α lambda -0.3596136E-04 maximum displ.: 0.0302671 α in ANC's #2, #25, #10, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -213.3443877 -0.213344E+03 0.139E-02 1.42 0.0 T 2 -213.3443875 0.226852E-06 0.145E-02 1.42 1.0 T 3 -213.3443884 -0.886913E-06 0.564E-03 1.42 1.6 T 4 -213.3443882 0.110744E-06 0.492E-03 1.42 1.8 T 5 -213.3443884 -0.185896E-06 0.890E-04 1.42 10.1 T 6 -213.3443884 -0.103715E-07 0.461E-04 1.42 19.5 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.081 sec * total energy : -210.5001533 Eh change -0.1779624E-04 Eh gradient norm : 0.0021934 Eh/α predicted -0.1808838E-04 ( 1.64%) displ. norm : 0.0176041 α lambda -0.1037964E-04 maximum displ.: 0.0060446 α in ANC's #29, #44, #52, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -213.3445343 -0.213345E+03 0.425E-03 1.42 0.0 T 2 -213.3445343 -0.193748E-07 0.535E-03 1.42 1.7 T 3 -213.3445345 -0.148126E-06 0.197E-03 1.42 4.6 T 4 -213.3445344 0.193617E-07 0.123E-03 1.42 7.4 T 5 -213.3445345 -0.303379E-07 0.518E-04 1.42 17.4 T 6 -213.3445345 -0.266476E-08 0.219E-04 1.42 41.2 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.081 sec * total energy : -210.5001611 Eh change -0.7750480E-05 Eh gradient norm : 0.0012150 Eh/α predicted -0.5192685E-05 ( -33.00%) displ. norm : 0.0721699 α lambda -0.1274982E-04 maximum displ.: 0.0320252 α in ANC's #2, #10, #59, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -213.3446499 -0.213345E+03 0.103E-02 1.42 0.0 T 2 -213.3446499 0.241983E-07 0.120E-02 1.42 1.0 T 3 -213.3446505 -0.645226E-06 0.530E-03 1.42 1.7 T 4 -213.3446505 0.869572E-07 0.172E-03 1.42 5.3 T 5 -213.3446506 -0.152185E-06 0.918E-04 1.42 9.8 T 6 -213.3446506 -0.104056E-07 0.352E-04 1.42 25.6 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.081 sec * total energy : -210.5001726 Eh change -0.1147879E-04 Eh gradient norm : 0.0011817 Eh/α predicted -0.6395581E-05 ( -44.28%) displ. norm : 0.1045559 α lambda -0.8319097E-05 maximum displ.: 0.0494436 α in ANC's #2, #10, #8, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -213.3444438 -0.213344E+03 0.110E-02 1.42 0.0 T 2 -213.3444438 -0.295483E-07 0.787E-03 1.42 1.1 T 3 -213.3444437 0.129038E-06 0.787E-03 1.42 1.1 T 4 -213.3444439 -0.204338E-06 0.367E-03 1.42 2.5 T 5 -213.3444440 -0.856310E-07 0.464E-04 1.42 19.4 T 6 -213.3444440 -0.266448E-08 0.332E-04 1.42 27.2 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.081 sec * total energy : -210.5001827 Eh change -0.1008520E-04 Eh gradient norm : 0.0010862 Eh/α predicted -0.4182138E-05 ( -58.53%) displ. norm : 0.1576831 α lambda -0.1020047E-04 maximum displ.: 0.0781167 α in ANC's #2, #10, #8, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -213.3442881 -0.213344E+03 0.156E-02 1.42 0.0 T 2 -213.3442882 -0.150088E-06 0.107E-02 1.42 1.0 T 3 -213.3442880 0.276247E-06 0.107E-02 1.42 1.0 T 4 -213.3442884 -0.403945E-06 0.544E-03 1.42 1.7 T 5 -213.3442885 -0.172432E-06 0.515E-04 1.42 17.5 T 6 -213.3442886 -0.608856E-08 0.313E-04 1.42 28.8 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.081 sec * total energy : -210.5001925 Eh change -0.9862557E-05 Eh gradient norm : 0.0007109 Eh/α predicted -0.5157898E-05 ( -47.70%) displ. norm : 0.0795709 α lambda -0.3908167E-05 maximum displ.: 0.0438059 α in ANC's #2, #10, #1, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -213.3443668 -0.213344E+03 0.746E-03 1.42 0.0 T 2 -213.3443666 0.207803E-06 0.594E-03 1.42 1.5 T 3 -213.3443665 0.110603E-06 0.652E-03 1.42 1.4 T 4 -213.3443669 -0.429061E-06 0.282E-03 1.42 3.2 T 5 -213.3443671 -0.159249E-06 0.501E-04 1.42 18.0 T 6 -213.3443671 -0.127874E-07 0.196E-04 1.42 45.9 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.081 sec * total energy : -210.5001968 Eh change -0.4261344E-05 Eh gradient norm : 0.0005218 Eh/α predicted -0.1961976E-05 ( -53.96%) displ. norm : 0.0767778 α lambda -0.4696594E-05 maximum displ.: 0.0440311 α in ANC's #2, #10, #1, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 75 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0546368 Eh -34.2851 kcal/mol total RMSD : 1.3014142 a0 0.6887 Å total power (kW/mol): -1.9126503 (step) -6.8019 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 21.090 sec optimizer setup ... 0 min, 0.002 sec ( 0.007%) model hessian ... 0 min, 0.665 sec ( 3.152%) ANC generation ... 0 min, 0.062 sec ( 0.292%) coordinate transformation ... 0 min, 0.007 sec ( 0.034%) single point calculation ... 0 min, 20.138 sec ( 95.487%) optimization log ... 0 min, 0.047 sec ( 0.225%) hessian update ... 0 min, 0.009 sec ( 0.044%) rational function ... 0 min, 0.040 sec ( 0.189%) ================ final structure: ================ 123 xtb: 6.5.1 (b24c23e) N -3.21390093627691 4.04886399880839 5.80535392951934 Mo -3.08785599391743 2.88222848493872 4.26400455541440 N -3.60761395971277 1.35161427309113 5.34290325403110 C -2.55056817330739 0.61842897987238 6.01744323221648 C -1.47287255268271 1.61301781976311 6.43133482713594 N -1.25437169425693 2.66753295848318 5.41046300184930 C -0.92862333060449 3.93284258259291 6.11024209818342 C -2.21372833165892 4.47542786773171 6.74429439494200 C -0.12032819636282 2.30671863734279 4.52950005725192 C -0.57051769213330 1.19333529229487 3.58358732291071 N -1.94815339328267 1.53827038365280 3.36255079152652 H -2.17836299626312 5.56967052134522 6.81929770831989 H -2.40224999591902 4.07220985216367 7.74988531875603 H -0.58184205987292 4.64714001673127 5.35974488923262 H -0.13699208602712 3.76881725909637 6.84794663030298 H -0.46170316253311 0.19623708473787 4.03135500040952 H 0.00260990330785 1.22092524568905 2.64876521840949 H 0.75113434826469 2.01712937968544 5.12463866894291 H 0.12867736945337 3.18924717981084 3.93512220981628 H -2.93627175135559 0.13013427158447 6.91970234541737 H -2.16250323956066 -0.16686461720496 5.35253148365422 H -1.81104321771224 2.09413719529485 7.35043913546391 H -0.53276691792982 1.09370904188024 6.63840005491856 C -10.69121225417165 -0.25789069969079 6.36586313224434 C -9.94910930354788 1.00821271024360 6.73263914347675 O -10.42011894451496 2.11397687738811 6.53727842002282 N -8.73830308829147 0.77804260384849 7.30811011583704 C -7.84931650316872 1.69199863812154 7.86446594992417 C -6.68823663704079 1.18391705700096 8.45114476861848 C -5.79247029924429 2.02624607480982 9.07549693268322 C -6.06557482974243 3.38055534655464 9.12416978608723 F -5.16911650610145 4.19927998181166 9.72923910999794 C -7.19236046027753 3.92368059010463 8.51876936524782 C -7.43591714146367 5.39766853967391 8.55145778767825 O -7.51174899344659 6.02665017412652 9.58060887688618 C -7.55976769711473 6.03311598611841 7.17776166156143 C -6.61888859711821 5.38682569651172 6.20509281158553 C -7.05500133270378 4.89884675565137 4.96937379260384 C -6.18049025213779 4.19453227563675 4.16611375264453 N -4.93073847373320 3.94652041543230 4.53387309091279 C -4.48039032962601 4.46725272885012 5.70128454637098 C -5.29067230720974 5.21615120861248 6.55600394844357 C -8.07904687996631 3.06511706523389 7.88043160667711 C -2.05981734800566 -5.10680529158171 7.24584014876467 C -2.54627620923999 -4.52162766534704 5.94219012838046 O -3.45211147349646 -3.71581662518937 5.87197423769976 N -1.84936532004599 -4.98632816900666 4.86461738863835 C -2.02259047942985 -4.71666240399063 3.50644663871235 C -1.11887901332483 -5.29653492698552 2.61200977017146 C -1.24547792135535 -5.08879309896475 1.25394961838299 C -2.26800597824978 -4.28432109843541 0.78492946358183 F -2.39264007422634 -4.12660428716490 -0.55571468601441 C -3.18033808353455 -3.68356323411276 1.64680949100624 C -4.32603268232345 -2.86140565639607 1.15817807713706 O -5.45064266156013 -3.05235481508157 1.55800355623306 C -3.98887023296622 -1.73438090364645 0.19499735638203 C -3.94275575694434 -0.48213042881436 1.02806854134092 C -5.07516357808815 0.33375943022931 1.14865036139239 C -5.03769099697200 1.43868521935747 1.97238633645900 N -3.95220912674734 1.76249012778349 2.66716205871154 C -2.83817693406580 0.98975156942306 2.54072774766541 C -2.79807195696622 -0.14748087023195 1.72462574784212 C -3.05180280333272 -3.92090102287579 3.01299424901125 C -6.24853098145688 -5.75309208465492 13.43221192985654 C -6.17209417220144 -6.25146958911195 12.00880179989548 O -5.88080983785810 -7.39040098703847 11.71161852569518 N -6.46101520731352 -5.26983724035987 11.09772637842279 C -6.51097435772993 -5.34672975316873 9.70758307986543 C -6.28191083735706 -6.52982417318377 9.00361969885002 C -6.35654083636501 -6.53678660330750 7.62376649219014 C -6.62871566059632 -5.36893108544543 6.93694252235003 F -6.71541853590735 -5.43440700279966 5.58878669827515 C -6.85156167561778 -4.16611130785809 7.60631273082229 C -7.11542745727621 -2.86526654987233 6.94035993579305 O -7.76556414884329 -2.00360511802256 7.50781557958154 C -6.49041510729413 -2.66571859183454 5.58672511871051 C -6.25740314718600 -1.21254462238753 5.28814299247464 C -7.27388220926441 -0.39532230243596 4.80198850705552 C -6.97341580694064 0.93336777775047 4.56628511742443 N -5.78229256774614 1.46149355171564 4.76302275330543 C -4.79603434154499 0.69186979277172 5.23294317135469 C -5.00931772677785 -0.66674554831651 5.51989122022640 C -6.80388228098405 -4.18520377868169 8.99848082227809 H -11.05679611847835 -0.17777172372977 5.34438321772914 H -10.07483916393290 -1.14419405078324 6.47630777469993 H -11.56090418333767 -0.34532204061794 7.01574313524348 H -8.42896747214249 -0.18930564695485 7.36616420775676 H -6.50193201118142 0.12167639059864 8.41451732337546 H -4.89520351515520 1.64878357432658 9.53962416760734 H -7.36730551925499 7.10454137626358 7.27722730632805 H -8.59407745994848 5.90739997936899 6.84795111966644 H -8.07436130703643 5.05064091183406 4.65343491539428 H -6.49411992056443 3.81086751946174 3.20710477780286 H -4.89671816355780 5.60103283723647 7.48371511703563 H -8.97138594155987 3.45373703484746 7.41980318895541 H -1.00267420316980 -4.89257217951985 7.38789883618081 H -2.62634415522278 -4.67942793077713 8.06844198778628 H -2.19916172862648 -6.18609270259578 7.24550943475656 H -1.10612032581774 -5.64494634228408 5.06464718432430 H -0.32143327389990 -5.92472996131608 2.97991879525490 H -0.56726491765662 -5.54639159451539 0.55142173750276 H -3.03398647683094 -1.90330563776026 -0.29628443504199 H -4.78536316140704 -1.66035151992383 -0.54607496802542 H -5.97595893742271 0.09485649880271 0.60759388265712 H -5.89624818350090 2.08368764431198 2.07811787387330 H -1.89966545256148 -0.74090366833341 1.66592236597256 H -3.76595473842984 -3.47445578064633 3.68415578712284 H -6.00440890347624 -6.56641483529420 14.10955506995708 H -5.54535865788949 -4.93676422810870 13.58514699952237 H -7.25291171018401 -5.39609229036734 13.65143373191869 H -6.68595357862851 -4.35811309119973 11.47686074578260 H -6.05661433456988 -7.43594005322404 9.54048326544433 H -6.20319076203710 -7.44868949619683 7.06854986489769 H -7.16451082833580 -3.10411491721222 4.84404035604805 H -5.54838626240135 -3.21391497884825 5.55046362694264 H -8.25815916761711 -0.78712676433035 4.59994282257961 H -7.73116342081369 1.61242951122628 4.19469714700756 H -4.21868922617049 -1.30896605332724 5.87029309948710 H -6.99307359578828 -3.25790347923965 9.52040648691082 N -2.53711435079429 4.12730035707788 3.17444593474979 N -2.08048846475637 4.97995238700709 2.32469491229276 H -1.97500827758683 4.68072775393556 1.35368497619342 H -2.32327971031789 5.96314182271194 2.45648919209799 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9372 N1-C8=1.4366 N1-C41=1.3379 Mo2-N1=1.9372 Mo2-N3=1.9434 Mo2-N6=2.1730 Mo2-N11=1.9793 Mo2-N40=2.1452 Mo2-C41=2.5529 Mo2-N60=2.1333 Mo2-C61=2.5717 Mo2-N120=1.7437 N3-Mo2=1.9434 N3-C4=1.4526 N3-C81=1.3637 C4-N3=1.4526 C4-C5=1.5238 C4-H20=1.0960 C4-H21=1.0997 C5-C4=1.5238 C5-N6=1.4839 C5-H22=1.0911 C5-H23=1.0938 N6-Mo2=2.1730 N6-C5=1.4839 N6-C7=1.4822 N6-C9=1.4807 C7-N6=1.4822 C7-C8=1.5323 C7-H14=1.0926 C7-H15=1.0944 C8-N1=1.4366 C8-C7=1.5323 C8-H12=1.0974 C8-H13=1.0997 C9-N6=1.4807 C9-C10=1.5287 C9-H18=1.0943 C9-H19=1.0928 C10-C9=1.5287 C10-N11=1.4373 C10-H16=1.0984 C10-H17=1.0969 N11-Mo2=1.9793 N11-C10=1.4373 N11-C61=1.3298 H12-C8=1.0974 H13-C8=1.0997 H14-C7=1.0926 H15-C7=1.0944 H16-C10=1.0984 H17-C10=1.0969 H18-C9=1.0943 H19-C9=1.0928 H20-C4=1.0960 H21-C4=1.0997 H22-C5=1.0911 H23-C5=1.0938 C24-C25=1.5127 C24-H84=1.0879 C24-H85=1.0852 C24-H86=1.0892 C25-C24=1.5127 C25-O26=1.2177 C25-N27=1.3602 O26-C25=1.2177 N27-C25=1.3602 N27-C28=1.3911 N27-H87=1.0173 C28-N27=1.3911 C28-C29=1.3966 C28-C43=1.3923 C29-C28=1.3966 C29-C30=1.3790 C29-H88=1.0791 C30-C29=1.3790 C30-C31=1.3824 C30-H89=1.0784 C31-C30=1.3824 C31-F32=1.3565 C31-C33=1.3897 F32-C31=1.3565 C33-C31=1.3897 C33-C34=1.4943 C33-C43=1.3895 C34-C33=1.4943 C34-O35=1.2085 C34-C36=1.5186 O35-C34=1.2085 C36-C34=1.5186 C36-C37=1.4997 C36-H90=1.0931 C36-H91=1.0929 C37-C36=1.4997 C37-C38=1.3983 C37-C42=1.3844 C38-C37=1.3983 C38-C39=1.3806 C38-H92=1.0779 C39-C38=1.3806 C39-N40=1.3261 C39-H93=1.0795 N40-Mo2=2.1452 N40-C39=1.3261 N40-C41=1.3553 C41-N1=1.3379 C41-Mo2=2.5529 C41-N40=1.3553 C41-C42=1.3957 C42-C37=1.3844 C42-C41=1.3957 C42-H94=1.0789 C43-C28=1.3923 C43-C33=1.3895 C43-H95=1.0768 C44-C45=1.5095 C44-H96=1.0879 C44-H97=1.0864 C44-H98=1.0882 C45-C44=1.5095 C45-O46=1.2144 C45-N47=1.3648 O46-C45=1.2144 N47-C45=1.3648 N47-C48=1.3955 N47-H99=1.0130 C48-N47=1.3955 C48-C49=1.3975 C48-C63=1.3914 C49-C48=1.3975 C49-C50=1.3797 C49-H100=1.0798 C50-C49=1.3797 C50-C51=1.3830 C50-H101=1.0784 C51-C50=1.3830 C51-F52=1.3556 C51-C53=1.3914 F52-C51=1.3556 C53-C51=1.3914 C53-C54=1.4924 C53-C63=1.3926 C54-C53=1.4924 C54-O55=1.2087 C54-C56=1.5204 O55-C54=1.2087 C56-C54=1.5204 C56-C57=1.5047 C56-H102=1.0871 C56-H103=1.0904 C57-C56=1.5047 C57-C58=1.4009 C57-C62=1.3811 C58-C57=1.4009 C58-C59=1.3787 C58-H104=1.0776 C59-C58=1.3787 C59-N60=1.3288 C59-H105=1.0790 N60-Mo2=2.1333 N60-C59=1.3288 N60-C61=1.3617 C61-Mo2=2.5717 C61-N11=1.3298 C61-N60=1.3617 C61-C62=1.4003 C62-C57=1.3811 C62-C61=1.4003 C62-H106=1.0783 C63-C48=1.3914 C63-C53=1.3926 C63-H107=1.0769 C64-C65=1.5101 C64-H108=1.0862 C64-H109=1.0882 C64-H110=1.0882 C65-C64=1.5101 C65-O66=1.2126 C65-N67=1.3701 O66-C65=1.2126 N67-C65=1.3701 N67-C68=1.3932 N67-H111=1.0127 C68-N67=1.3932 C68-C69=1.3956 C68-C83=1.3920 C69-C68=1.3956 C69-C70=1.3819 C69-H112=1.0770 C70-C69=1.3819 C70-C71=1.3819 C70-H113=1.0786 C71-C70=1.3819 C71-F72=1.3525 C71-C73=1.3945 F72-C71=1.3525 C73-C71=1.3945 C73-C74=1.4850 C73-C83=1.3931 C74-C73=1.4850 C74-O75=1.2195 C74-C76=1.5043 O75-C74=1.2195 C76-C74=1.5043 C76-C77=1.5017 C76-H114=1.0946 C76-H115=1.0905 C77-C76=1.5017 C77-C78=1.3919 C77-C82=1.3818 C78-C77=1.3919 C78-C79=1.3825 C78-H116=1.0785 C79-C78=1.3825 C79-N80=1.3177 C79-H117=1.0832 N80-C79=1.3177 N80-C81=1.3364 C81-N3=1.3637 C81-N80=1.3364 C81-C82=1.4049 C82-C77=1.3818 C82-C81=1.4049 C82-H118=1.0772 C83-C68=1.3920 C83-C73=1.3931 C83-H119=1.0808 H84-C24=1.0879 H85-C24=1.0852 H86-C24=1.0892 H87-N27=1.0173 H88-C29=1.0791 H89-C30=1.0784 H90-C36=1.0931 H91-C36=1.0929 H92-C38=1.0779 H93-C39=1.0795 H94-C42=1.0789 H95-C43=1.0768 H96-C44=1.0879 H97-C44=1.0864 H98-C44=1.0882 H99-N47=1.0130 H100-C49=1.0798 H101-C50=1.0784 H102-C56=1.0871 H103-C56=1.0904 H104-C58=1.0776 H105-C59=1.0790 H106-C62=1.0783 H107-C63=1.0769 H108-C64=1.0862 H109-C64=1.0882 H110-C64=1.0882 H111-N67=1.0127 H112-C69=1.0770 H113-C70=1.0786 H114-C76=1.0946 H115-C76=1.0905 H116-C78=1.0785 H117-C79=1.0832 H118-C82=1.0772 H119-C83=1.0808 N120-Mo2=1.7437 N120-N121=1.2875 N121-N120=1.2875 N121-H122=1.0215 N121-H123=1.0213 H122-N121=1.0215 H123-N121=1.0213 C H Rav=1.0867 sigma=0.0074 Rmin=1.0768 Rmax=1.0997 45 C C Rav=1.4294 sigma=0.0573 Rmin=1.3787 Rmax=1.5323 45 N H Rav=1.0172 sigma=0.0038 Rmin=1.0127 Rmax=1.0215 5 N C Rav=1.3860 sigma=0.0536 Rmin=1.3177 Rmax=1.4839 21 N N Rav=1.2875 sigma=0.0000 Rmin=1.2875 Rmax=1.2875 1 O C Rav=1.2136 sigma=0.0041 Rmin=1.2085 Rmax=1.2195 6 F C Rav=1.3549 sigma=0.0017 Rmin=1.3525 Rmax=1.3565 3 Mo C Rav=2.5623 sigma=0.0094 Rmin=2.5529 Rmax=2.5717 2 Mo N Rav=2.0079 sigma=0.1422 Rmin=1.7437 Rmax=2.1730 7 selected bond angles (degree) -------------------- C8-N1-Mo2=130.81 C41-N1-Mo2=100.84 C41-N1-C8=128.10 N3-Mo2-N1= 90.87 N6-Mo2-N1= 72.22 N6-Mo2-N3= 81.66 N11-Mo2-N1=143.97 N11-Mo2-N3= 82.65 N11-Mo2-N6= 71.78 N40-Mo2-N1= 62.95 N40-Mo2-N3= 95.23 N40-Mo2-N6=135.03 N40-Mo2-N11=152.73 C41-Mo2-N1= 30.98 C41-Mo2-N3= 91.75 C41-Mo2-N6=102.98 C41-Mo2-N11=172.78 C41-Mo2-N40= 32.06 N60-Mo2-N1=152.29 N60-Mo2-N3= 83.90 N60-Mo2-N6=133.23 N60-Mo2-N11= 62.35 N60-Mo2-N40= 90.37 N60-Mo2-C41=121.76 C61-Mo2-N1=169.32 C61-Mo2-N3= 79.54 C61-Mo2-N6=101.47 C61-Mo2-N11= 30.60 C61-Mo2-N40=122.20 C61-Mo2-C41=152.51 C61-Mo2-N60= 31.95 N120-Mo2-N1= 95.03 N120-Mo2-N3=173.56 N120-Mo2-N6= 97.68 N120-Mo2-N11= 91.05 N120-Mo2-N40= 89.75 N120-Mo2-C41= 94.63 N120-Mo2-N60= 92.01 N120-Mo2-C61= 94.36 C4-N3-Mo2=117.43 C81-N3-Mo2=124.70 C81-N3-C4=115.30 C5-C4-N3=108.14 H20-C4-N3=110.55 H20-C4-C5=108.43 H21-C4-N3=109.66 H21-C4-C5=112.38 H21-C4-H20=107.68 N6-C5-C4=112.40 H22-C5-C4=107.30 H22-C5-N6=108.17 H23-C5-C4=110.45 H23-C5-N6=109.94 H23-C5-H22=108.44 C5-N6-Mo2=107.99 C7-N6-Mo2=110.50 C7-N6-C5=108.31 C9-N6-Mo2=110.88 C9-N6-C5=110.42 C9-N6-C7=108.70 C8-C7-N6=108.26 H14-C7-N6=107.67 H14-C7-C8=108.60 H15-C7-N6=110.44 H15-C7-C8=112.38 H15-C7-H14=109.35 C7-C8-N1=102.02 H12-C8-N1=111.30 H12-C8-C7=110.75 H13-C8-N1=111.68 H13-C8-C7=113.10 H13-C8-H12=107.98 C10-C9-N6=108.67 H18-C9-N6=110.54 H18-C9-C10=112.23 H19-C9-N6=107.54 H19-C9-C10=108.59 H19-C9-H18=109.15 N11-C10-C9=101.69 H16-C10-C9=112.32 H16-C10-N11=112.06 H17-C10-C9=110.80 H17-C10-N11=111.33 H17-C10-H16=108.57 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 93.58 N3-Mo2-N1-C41=268.05 N6-Mo2-N1-C8= 12.63 N6-Mo2-N1-C41=187.09 N11-Mo2-N1-C8= 14.92 N11-Mo2-N1-C41=189.39 N40-Mo2-N1-C8=189.01 N40-Mo2-N1-C41= 3.48 C41-Mo2-N1-C8=185.53 N60-Mo2-N1-C8=172.07 N60-Mo2-N1-C41=346.54 C61-Mo2-N1-C8= 67.65 C61-Mo2-N1-C41=242.12 N120-Mo2-N1-C8=276.15 N120-Mo2-N1-C41= 90.62 C4-N3-Mo2-N1=271.62 C4-N3-Mo2-N6=343.51 C4-N3-Mo2-N11= 56.07 C4-N3-Mo2-N40=208.71 C4-N3-Mo2-C41=240.65 C4-N3-Mo2-N60=118.90 C4-N3-Mo2-C61= 86.90 C4-N3-Mo2-N120= 68.12 C81-N3-Mo2-N1=110.67 C81-N3-Mo2-N6=182.56 C81-N3-Mo2-N11=255.12 C81-N3-Mo2-N40= 47.76 C81-N3-Mo2-C41= 79.70 C81-N3-Mo2-N60=317.94 C81-N3-Mo2-C61=285.94 C81-N3-Mo2-N120=267.17 C5-C4-N3-Mo2= 34.41 C5-C4-N3-C81=197.15 H20-C4-N3-Mo2=152.97 H20-C4-N3-C81=315.71 H21-C4-N3-Mo2=271.55 H21-C4-N3-C81= 74.29 N6-C5-C4-N3=321.72 N6-C5-C4-H20=201.82 N6-C5-C4-H21= 82.91 H22-C5-C4-N3= 80.51 H22-C5-C4-H20=320.61 H22-C5-C4-H21=201.70 H23-C5-C4-N3=198.53 H23-C5-C4-H20= 78.62 H23-C5-C4-H21=319.71 C5-N6-Mo2-N1= 87.81 C5-N6-Mo2-N3=354.19 C5-N6-Mo2-N11=269.23 C5-N6-Mo2-N40= 83.25 C5-N6-Mo2-C41= 84.07 C5-N6-Mo2-N60=280.75 C5-N6-Mo2-C61=276.72 C5-N6-Mo2-N120=180.65 C7-N6-Mo2-N1=329.50 C7-N6-Mo2-N3=235.88 C7-N6-Mo2-N11=150.92 C7-N6-Mo2-N40=324.94 C7-N6-Mo2-C41=325.76 C7-N6-Mo2-N60=162.45 C7-N6-Mo2-C61=158.42 C7-N6-Mo2-N120= 62.35 C9-N6-Mo2-N1=208.91 C9-N6-Mo2-N3=115.29 C9-N6-Mo2-N11= 30.33 C9-N6-Mo2-N40=204.35 C9-N6-Mo2-C41=205.17 C9-N6-Mo2-N60= 41.86 C9-N6-Mo2-C61= 37.82 C9-N6-Mo2-N120=301.76 Mo2-N6-C5-C4= 25.55 Mo2-N6-C5-H22=267.27 Mo2-N6-C5-H23=149.03 C7-N6-C5-C4=145.25 C7-N6-C5-H22= 26.96 C7-N6-C5-H23=268.72 C9-N6-C5-C4=264.17 C9-N6-C5-H22=145.89 C9-N6-C5-H23= 27.65 C8-C7-N6-Mo2= 44.54 C8-C7-N6-C5=286.43 C8-C7-N6-C9=166.43 H14-C7-N6-Mo2=287.31 H14-C7-N6-C5=169.20 H14-C7-N6-C9= 49.19 H15-C7-N6-Mo2=167.97 H15-C7-N6-C5= 49.86 H15-C7-N6-C9=289.86 C7-C8-N1-Mo2= 7.94 C7-C8-N1-C41=194.85 H12-C8-N1-Mo2=126.09 H12-C8-N1-C41=313.01 H13-C8-N1-Mo2=246.85 H13-C8-N1-C41= 73.77 N1-C8-C7-N6=327.15 N1-C8-C7-H14= 83.79 N1-C8-C7-H15=204.90 H12-C8-C7-N6=208.61 H12-C8-C7-H14=325.25 H12-C8-C7-H15= 86.36 H13-C8-C7-N6= 87.25 H13-C8-C7-H14=203.89 H13-C8-C7-H15=325.00 C10-C9-N6-Mo2=314.19 C10-C9-N6-C5= 73.85 C10-C9-N6-C7=192.54 H18-C9-N6-Mo2=190.62 H18-C9-N6-C5=310.28 H18-C9-N6-C7= 68.97 H19-C9-N6-Mo2= 71.55 H19-C9-N6-C5=191.21 H19-C9-N6-C7=309.90 N11-C10-C9-N6= 34.35 N11-C10-C9-H18=156.90 N11-C10-C9-H19=277.66 H16-C10-C9-N6=274.38 H16-C10-C9-H18= 36.94 H16-C10-C9-H19=157.69 H17-C10-C9-N6=152.77 H17-C10-C9-H18=275.32 H17-C10-C9-H19= 36.08 CMA Distance (Angstroems) --------------------------- R(CMA): 6.1538 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 348 : : # atomic orbitals 347 : : # shells 197 : : # electrons 376 : : 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 -213.3443671 -0.213344E+03 0.133E-04 1.42 0.0 T 2 -213.3443671 0.431953E-09 0.217E-04 1.42 41.5 T 3 -213.3443671 -0.700311E-09 0.539E-05 1.42 167.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8422960 -22.9200 ... ... ... ... 182 2.0000 -0.4044616 -11.0060 183 2.0000 -0.3987644 -10.8509 184 2.0000 -0.3902323 -10.6188 185 2.0000 -0.3731987 -10.1553 186 2.0000 -0.3667666 -9.9802 187 2.0000 -0.3605218 -9.8103 188 2.0000 -0.3590124 -9.7692 (HOMO) 189 -0.3069601 -8.3528 (LUMO) 190 -0.2986440 -8.1265 191 -0.2860995 -7.7852 192 -0.2813767 -7.6566 193 -0.2721781 -7.4063 ... ... ... 347 1.4905232 40.5592 ------------------------------------------------------------- HL-Gap 0.0520523 Eh 1.4164 eV Fermi-level -0.3328992 Eh -9.0586 eV SCC (total) 0 d, 0 h, 0 min, 0.173 sec SCC setup ... 0 min, 0.003 sec ( 2.018%) Dispersion ... 0 min, 0.005 sec ( 2.897%) classical contributions ... 0 min, 0.000 sec ( 0.186%) integral evaluation ... 0 min, 0.016 sec ( 9.238%) iterations ... 0 min, 0.065 sec ( 37.614%) molecular gradient ... 0 min, 0.081 sec ( 46.797%) printout ... 0 min, 0.002 sec ( 1.213%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -210.500196781193 Eh :: :: total w/o Gsasa/hb -210.443607390452 Eh :: :: gradient norm 0.000524647769 Eh/a0 :: :: HOMO-LUMO gap 1.416415921697 eV :: ::.................................................:: :: SCC energy -213.344367115545 Eh :: :: -> isotropic ES 0.394317056816 Eh :: :: -> anisotropic ES -0.012384107490 Eh :: :: -> anisotropic XC 0.078629907440 Eh :: :: -> dispersion -0.189498983630 Eh :: :: -> Gsolv -0.145343446223 Eh :: :: -> Gelec -0.088754055482 Eh :: :: -> Gsasa -0.061113270613 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.831972766117 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000001 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 123.02 min estimated wall time 10.26 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -7.24 9.12 12.19 13.53 21.04 22.78 eigval : 23.04 30.04 32.02 33.62 36.59 39.71 eigval : 41.13 44.12 45.11 51.70 54.30 62.33 eigval : 63.30 68.03 73.28 75.55 78.54 79.62 eigval : 83.31 86.79 89.18 95.14 97.64 104.61 eigval : 107.76 112.62 119.12 121.42 126.11 130.65 eigval : 135.84 150.67 152.69 155.01 165.47 166.47 eigval : 169.08 171.17 172.49 174.61 180.18 185.77 eigval : 193.89 204.41 208.99 212.68 225.47 234.80 eigval : 245.33 251.64 254.29 257.66 267.89 273.50 eigval : 280.94 284.91 289.78 301.82 303.20 304.46 eigval : 308.45 316.26 317.63 320.57 341.36 344.17 eigval : 347.92 355.39 360.94 367.40 369.17 369.58 eigval : 371.68 372.44 377.28 381.34 394.78 401.49 eigval : 410.05 413.37 420.56 423.57 427.89 442.72 eigval : 445.79 452.29 460.72 471.98 476.11 479.15 eigval : 485.92 489.33 496.90 498.65 507.23 511.18 eigval : 517.80 524.96 529.94 535.01 545.45 548.86 eigval : 550.84 553.60 555.23 556.54 562.38 574.15 eigval : 576.66 579.68 600.05 603.37 608.15 617.73 eigval : 620.31 621.07 625.72 633.18 635.57 639.57 eigval : 644.66 649.62 654.65 659.29 660.91 670.39 eigval : 681.48 684.33 688.06 700.20 701.51 710.07 eigval : 713.64 716.28 750.44 769.45 774.88 777.29 eigval : 780.88 792.08 796.89 804.97 808.51 812.22 eigval : 820.94 826.07 829.05 831.12 837.84 840.49 eigval : 856.47 864.31 870.80 873.22 873.65 877.57 eigval : 883.68 884.62 895.29 901.80 903.08 908.40 eigval : 909.63 915.67 916.05 919.37 920.54 934.53 eigval : 940.85 951.82 973.13 975.55 976.70 982.42 eigval : 988.34 992.76 997.38 998.98 1000.27 1001.19 eigval : 1003.04 1004.03 1007.40 1007.57 1013.23 1023.45 eigval : 1032.84 1034.32 1036.35 1046.05 1049.61 1055.34 eigval : 1060.08 1074.39 1095.21 1096.11 1102.30 1105.88 eigval : 1110.65 1114.82 1121.81 1122.89 1125.62 1128.25 eigval : 1129.84 1135.07 1149.51 1150.33 1152.86 1163.21 eigval : 1171.41 1171.77 1174.83 1182.18 1184.98 1186.69 eigval : 1188.20 1188.48 1189.35 1191.88 1203.44 1204.33 eigval : 1208.49 1212.19 1218.96 1222.78 1226.86 1228.51 eigval : 1229.34 1233.37 1236.51 1241.01 1259.60 1261.14 eigval : 1263.85 1269.23 1278.12 1281.62 1284.69 1287.10 eigval : 1297.92 1298.73 1300.34 1304.97 1305.68 1321.19 eigval : 1329.95 1330.21 1332.52 1336.26 1337.87 1341.70 eigval : 1351.62 1357.68 1365.56 1371.85 1372.21 1375.72 eigval : 1384.21 1399.00 1410.62 1411.82 1421.42 1427.31 eigval : 1430.88 1432.06 1433.72 1436.30 1437.68 1442.67 eigval : 1447.82 1448.86 1450.13 1451.34 1453.76 1455.68 eigval : 1458.64 1460.30 1462.37 1464.29 1465.34 1466.52 eigval : 1469.70 1471.44 1478.05 1484.76 1491.61 1497.31 eigval : 1509.02 1547.55 1551.41 1555.34 1567.79 1568.76 eigval : 1572.90 1584.42 1585.67 1586.59 1589.25 1590.79 eigval : 1604.20 1673.61 1695.54 1713.34 1718.87 1719.85 eigval : 1727.00 2863.40 2864.96 2876.99 2907.88 2909.21 eigval : 2920.56 2943.63 2947.26 2948.24 2952.86 2965.54 eigval : 2969.46 2975.45 2978.18 2994.51 3002.48 3015.27 eigval : 3019.54 3024.03 3024.56 3027.50 3028.90 3038.37 eigval : 3038.57 3039.48 3058.35 3064.94 3067.13 3080.48 eigval : 3081.92 3088.03 3092.36 3094.29 3098.04 3100.67 eigval : 3104.47 3105.67 3109.42 3110.83 3113.04 3113.09 eigval : 3116.72 3130.33 3130.64 3132.47 3230.99 3253.38 eigval : 3302.89 3394.69 3396.80 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8422962 -22.9200 ... ... ... ... 176 2.0000 -0.4159481 -11.3185 177 2.0000 -0.4136808 -11.2568 178 2.0000 -0.4132715 -11.2457 179 2.0000 -0.4126188 -11.2279 180 2.0000 -0.4118425 -11.2068 181 2.0000 -0.4069428 -11.0735 182 2.0000 -0.4044617 -11.0060 183 2.0000 -0.3987645 -10.8509 184 2.0000 -0.3902324 -10.6188 185 2.0000 -0.3731989 -10.1553 186 2.0000 -0.3667668 -9.9802 187 2.0000 -0.3605220 -9.8103 188 2.0000 -0.3590126 -9.7692 (HOMO) 189 -0.3069602 -8.3528 (LUMO) 190 -0.2986442 -8.1265 191 -0.2860996 -7.7852 192 -0.2813768 -7.6567 193 -0.2721783 -7.4063 194 -0.2695245 -7.3341 195 -0.2679270 -7.2907 196 -0.2560943 -6.9687 197 -0.2495350 -6.7902 198 -0.2462000 -6.6994 199 -0.2419532 -6.5839 ... ... ... 347 1.4905231 40.5592 ------------------------------------------------------------- HL-Gap 0.0520523 Eh 1.4164 eV Fermi-level -0.3328993 Eh -9.0587 eV # Z covCN q C6AA α(0) 1 7 N 2.780 -0.243 26.322 7.620 2 42 Mo 7.681 0.522 362.638 39.167 3 7 N 2.700 -0.368 29.483 8.064 4 6 C 3.890 0.039 19.861 6.336 5 6 C 3.845 -0.021 20.911 6.505 6 7 N 3.548 -0.107 23.333 7.174 7 6 C 3.842 -0.016 20.836 6.493 8 6 C 3.779 0.026 20.165 6.397 9 6 C 3.837 -0.016 20.836 6.494 10 6 C 3.769 0.027 20.158 6.398 11 7 N 2.785 -0.267 26.907 7.704 12 1 H 0.924 0.083 1.947 2.182 13 1 H 0.923 0.074 2.042 2.235 14 1 H 0.924 0.108 1.717 2.049 15 1 H 0.924 0.097 1.811 2.105 16 1 H 0.923 0.075 2.031 2.229 17 1 H 0.924 0.087 1.913 2.163 18 1 H 0.924 0.097 1.813 2.105 19 1 H 0.924 0.106 1.735 2.060 20 1 H 0.924 0.061 2.186 2.312 21 1 H 0.923 0.059 2.212 2.326 22 1 H 0.924 0.098 1.804 2.100 23 1 H 0.924 0.094 1.842 2.123 24 6 C 3.757 -0.145 23.353 6.890 25 6 C 2.747 0.286 22.154 7.707 26 8 O 0.858 -0.458 22.883 6.414 27 7 N 2.697 -0.173 24.747 7.388 28 6 C 2.903 0.084 26.138 8.383 29 6 C 2.931 -0.046 29.141 8.853 30 6 C 2.915 -0.041 29.029 8.835 31 6 C 2.789 0.168 24.372 8.087 32 9 F 0.786 -0.240 11.656 4.033 33 6 C 2.968 -0.024 28.611 8.774 34 6 C 2.820 0.257 22.675 7.802 35 8 O 0.857 -0.381 21.301 6.188 36 6 C 3.811 -0.092 22.246 6.714 37 6 C 2.980 0.044 27.005 8.524 38 6 C 2.917 -0.053 29.309 8.878 39 6 C 2.885 0.079 26.240 8.398 40 7 N 2.747 -0.146 24.164 7.301 41 6 C 3.483 0.150 19.847 6.651 42 6 C 2.915 -0.054 29.340 8.882 43 6 C 2.927 -0.045 29.117 8.849 44 6 C 3.758 -0.153 23.521 6.914 45 6 C 2.746 0.284 22.196 7.714 46 8 O 0.858 -0.442 22.540 6.365 47 7 N 2.698 -0.145 24.148 7.298 48 6 C 2.900 0.078 26.254 8.401 49 6 C 2.929 -0.047 29.165 8.857 50 6 C 2.915 -0.041 29.021 8.834 51 6 C 2.786 0.166 24.419 8.094 52 9 F 0.786 -0.242 11.674 4.036 53 6 C 2.966 -0.023 28.587 8.770 54 6 C 2.829 0.256 22.708 7.809 55 8 O 0.857 -0.377 21.228 6.177 56 6 C 3.810 -0.088 22.171 6.702 57 6 C 2.988 0.050 26.870 8.503 58 6 C 2.916 -0.053 29.319 8.879 59 6 C 2.881 0.080 26.214 8.394 60 7 N 2.755 -0.172 24.721 7.384 61 6 C 3.452 0.151 20.327 6.815 62 6 C 2.913 -0.057 29.415 8.894 63 6 C 2.928 -0.036 28.884 8.814 64 6 C 3.758 -0.154 23.531 6.916 65 6 C 2.746 0.284 22.189 7.713 66 8 O 0.857 -0.437 22.436 6.351 67 7 N 2.698 -0.151 24.256 7.315 68 6 C 2.900 0.078 26.263 8.403 69 6 C 2.923 -0.038 28.943 8.822 70 6 C 2.917 -0.043 29.072 8.842 71 6 C 2.784 0.167 24.399 8.091 72 9 F 0.786 -0.234 11.594 4.022 73 6 C 2.965 -0.025 28.631 8.777 74 6 C 2.823 0.251 22.796 7.823 75 8 O 0.857 -0.415 21.977 6.285 76 6 C 3.812 -0.091 22.223 6.710 77 6 C 2.981 0.032 27.270 8.566 78 6 C 2.916 -0.063 29.579 8.918 79 6 C 2.900 0.059 26.676 8.469 80 7 N 1.877 -0.244 27.214 7.733 81 6 C 3.014 0.155 24.624 8.140 82 6 C 2.919 -0.068 29.687 8.935 83 6 C 2.937 -0.045 29.107 8.848 84 1 H 0.925 0.074 2.043 2.235 85 1 H 0.925 0.060 2.204 2.322 86 1 H 0.925 0.073 2.058 2.243 87 1 H 0.860 0.230 0.965 1.539 88 1 H 0.926 0.062 2.178 2.308 89 1 H 0.926 0.079 1.991 2.206 90 1 H 0.924 0.088 1.903 2.157 91 1 H 0.924 0.091 1.871 2.139 92 1 H 0.926 0.059 2.215 2.327 93 1 H 0.926 0.082 1.960 2.189 94 1 H 0.926 0.060 2.196 2.317 95 1 H 0.926 0.082 1.962 2.191 96 1 H 0.925 0.080 1.980 2.201 97 1 H 0.925 0.077 2.015 2.220 98 1 H 0.925 0.073 2.057 2.243 99 1 H 0.860 0.193 1.142 1.674 100 1 H 0.926 0.067 2.120 2.277 101 1 H 0.926 0.076 2.021 2.223 102 1 H 0.925 0.080 1.974 2.197 103 1 H 0.924 0.078 1.999 2.211 104 1 H 0.926 0.055 2.256 2.349 105 1 H 0.926 0.079 1.986 2.204 106 1 H 0.926 0.066 2.128 2.281 107 1 H 0.926 0.090 1.877 2.142 108 1 H 0.925 0.078 2.005 2.214 109 1 H 0.925 0.078 1.998 2.210 110 1 H 0.925 0.076 2.023 2.224 111 1 H 0.860 0.193 1.141 1.673 112 1 H 0.926 0.091 1.867 2.137 113 1 H 0.926 0.075 2.032 2.229 114 1 H 0.924 0.088 1.900 2.156 115 1 H 0.924 0.097 1.812 2.105 116 1 H 0.926 0.021 2.722 2.580 117 1 H 0.925 0.027 2.628 2.535 118 1 H 0.926 0.053 2.282 2.362 119 1 H 0.926 0.070 2.088 2.260 120 7 N 1.837 -0.304 28.721 7.942 121 7 N 2.734 -0.031 21.839 6.941 122 1 H 0.860 0.174 1.248 1.750 123 1 H 0.860 0.174 1.247 1.749 Mol. C6AA /au·bohr⁶ : 195760.984422 Mol. C8AA /au·bohr⁸ : 5151585.994801 Mol. α(0) /au : 694.686923 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 3.416 -- 41 C 1.238 8 C 0.986 2 Mo 0.828 2 42 Mo 7.085 -- 120 N 1.774 1 N 0.828 11 N 0.764 3 N 0.720 60 N 0.582 40 N 0.572 6 N 0.560 121 N 0.301 3 7 N 3.281 -- 81 C 1.200 4 C 0.992 2 Mo 0.720 120 N 0.109 4 6 C 3.979 -- 3 N 0.992 5 C 0.991 20 H 0.959 21 H 0.940 5 6 C 3.951 -- 4 C 0.991 23 H 0.960 22 H 0.952 6 N 0.947 6 7 N 3.565 -- 7 C 0.957 9 C 0.957 5 C 0.947 2 Mo 0.560 7 6 C 3.950 -- 8 C 0.990 15 H 0.962 6 N 0.957 14 H 0.948 8 6 C 3.970 -- 7 C 0.990 1 N 0.986 12 H 0.951 13 H 0.945 9 6 C 3.949 -- 10 C 0.992 18 H 0.959 6 N 0.957 19 H 0.949 10 6 C 3.967 -- 9 C 0.992 11 N 0.983 17 H 0.951 16 H 0.947 11 7 N 3.393 -- 61 C 1.278 10 C 0.983 2 Mo 0.764 12 1 H 0.992 -- 8 C 0.951 13 1 H 0.992 -- 8 C 0.945 14 1 H 0.988 -- 7 C 0.948 15 1 H 0.989 -- 7 C 0.962 16 1 H 0.991 -- 10 C 0.947 17 1 H 0.989 -- 10 C 0.951 18 1 H 0.989 -- 9 C 0.959 19 1 H 0.988 -- 9 C 0.949 20 1 H 0.994 -- 4 C 0.959 21 1 H 0.995 -- 4 C 0.940 22 1 H 0.990 -- 5 C 0.952 23 1 H 0.990 -- 5 C 0.960 24 6 C 3.992 -- 25 C 0.988 85 H 0.981 84 H 0.969 86 H 0.961 25 6 C 3.944 -- 26 O 1.677 27 N 1.216 24 C 0.988 26 8 O 1.990 -- 25 C 1.677 27 N 0.159 27 7 N 3.507 -- 25 C 1.216 28 C 1.098 87 H 0.886 26 O 0.159 28 6 C 3.968 -- 43 C 1.373 29 C 1.350 27 N 1.098 29 6 C 3.986 -- 30 C 1.461 28 C 1.350 88 H 0.963 33 C 0.100 30 6 C 3.986 -- 29 C 1.461 31 C 1.389 89 H 0.963 43 C 0.101 31 6 C 3.879 -- 30 C 1.389 33 C 1.355 32 F 0.945 32 9 F 1.068 -- 31 C 0.945 33 6 C 3.988 -- 43 C 1.400 31 C 1.355 34 C 0.991 29 C 0.100 34 6 C 3.909 -- 35 O 1.846 33 C 0.991 36 C 0.973 35 8 O 2.064 -- 34 C 1.846 36 6 C 3.992 -- 37 C 1.010 34 C 0.973 90 H 0.948 91 H 0.933 37 6 C 3.982 -- 42 C 1.446 38 C 1.357 36 C 1.010 38 6 C 3.979 -- 39 C 1.449 37 C 1.357 92 H 0.966 39 6 C 3.964 -- 38 C 1.449 40 N 1.372 93 H 0.944 40 7 N 3.506 -- 39 C 1.372 41 C 1.218 2 Mo 0.572 41 6 C 3.967 -- 42 C 1.288 1 N 1.238 40 N 1.218 42 6 C 3.978 -- 37 C 1.446 41 C 1.288 94 H 0.961 43 6 C 3.984 -- 33 C 1.400 28 C 1.373 95 H 0.956 30 C 0.101 44 6 C 3.989 -- 45 C 0.992 97 H 0.982 96 H 0.964 98 H 0.963 45 6 C 3.941 -- 46 O 1.685 47 N 1.199 44 C 0.992 46 8 O 2.007 -- 45 C 1.685 47 N 0.157 47 7 N 3.507 -- 45 C 1.199 48 C 1.091 99 H 0.930 46 O 0.157 48 6 C 3.969 -- 63 C 1.379 49 C 1.352 47 N 1.091 49 6 C 3.987 -- 50 C 1.459 48 C 1.352 100 H 0.964 50 6 C 3.987 -- 49 C 1.459 51 C 1.392 101 H 0.964 63 C 0.102 51 6 C 3.876 -- 50 C 1.392 53 C 1.353 52 F 0.944 52 9 F 1.071 -- 51 C 0.944 53 6 C 3.986 -- 63 C 1.394 51 C 1.353 54 C 0.998 54 6 C 3.910 -- 55 O 1.838 53 C 0.998 56 C 0.961 55 8 O 2.069 -- 54 C 1.838 56 6 C 3.990 -- 57 C 0.984 102 H 0.964 54 C 0.961 103 H 0.957 57 6 C 3.982 -- 62 C 1.460 58 C 1.341 56 C 0.984 58 6 C 3.977 -- 59 C 1.459 57 C 1.341 104 H 0.967 59 6 C 3.966 -- 58 C 1.459 60 N 1.360 105 H 0.943 60 7 N 3.493 -- 59 C 1.360 61 C 1.199 2 Mo 0.582 61 6 C 3.966 -- 11 N 1.278 62 C 1.268 60 N 1.199 62 6 C 3.978 -- 57 C 1.460 61 C 1.268 106 H 0.961 63 6 C 3.983 -- 53 C 1.394 48 C 1.379 107 H 0.956 50 C 0.102 64 6 C 3.990 -- 65 C 0.990 108 H 0.982 109 H 0.964 110 H 0.964 65 6 C 3.940 -- 66 O 1.707 67 N 1.185 64 C 0.990 66 8 O 2.016 -- 65 C 1.707 67 N 0.156 67 7 N 3.501 -- 65 C 1.185 68 C 1.096 111 H 0.930 66 O 0.156 68 6 C 3.968 -- 83 C 1.375 69 C 1.354 67 N 1.096 69 6 C 3.983 -- 70 C 1.448 68 C 1.354 112 H 0.957 70 6 C 3.988 -- 69 C 1.448 71 C 1.404 113 H 0.964 71 6 C 3.879 -- 70 C 1.404 73 C 1.336 72 F 0.951 72 9 F 1.081 -- 71 C 0.951 73 6 C 3.984 -- 83 C 1.392 71 C 1.336 74 C 1.024 74 6 C 3.912 -- 75 O 1.762 73 C 1.024 76 C 0.999 75 8 O 2.043 -- 74 C 1.762 76 6 C 3.990 -- 77 C 1.002 74 C 0.999 115 H 0.940 114 H 0.918 77 6 C 3.985 -- 82 C 1.457 78 C 1.379 76 C 1.002 78 6 C 3.964 -- 79 C 1.427 77 C 1.379 116 H 0.969 79 6 C 3.983 -- 80 N 1.446 78 C 1.427 117 H 0.962 82 C 0.104 80 7 N 3.123 -- 79 C 1.446 81 C 1.303 81 6 C 3.971 -- 80 N 1.303 82 C 1.291 3 N 1.200 82 6 C 3.972 -- 77 C 1.457 81 C 1.291 118 H 0.960 79 C 0.104 83 6 C 3.986 -- 73 C 1.392 68 C 1.375 119 H 0.961 84 1 H 0.993 -- 24 C 0.969 85 1 H 0.996 -- 24 C 0.981 86 1 H 0.994 -- 24 C 0.961 87 1 H 0.946 -- 27 N 0.886 88 1 H 0.996 -- 29 C 0.963 89 1 H 0.993 -- 30 C 0.963 90 1 H 0.991 -- 36 C 0.948 91 1 H 0.991 -- 36 C 0.933 92 1 H 0.995 -- 38 C 0.966 93 1 H 0.991 -- 39 C 0.944 94 1 H 0.996 -- 42 C 0.961 95 1 H 0.993 -- 43 C 0.956 96 1 H 0.993 -- 44 C 0.964 97 1 H 0.994 -- 44 C 0.982 98 1 H 0.994 -- 44 C 0.963 99 1 H 0.962 -- 47 N 0.930 100 1 H 0.995 -- 49 C 0.964 101 1 H 0.993 -- 50 C 0.964 102 1 H 0.993 -- 56 C 0.964 103 1 H 0.993 -- 56 C 0.957 104 1 H 0.995 -- 58 C 0.967 105 1 H 0.992 -- 59 C 0.943 106 1 H 0.995 -- 62 C 0.961 107 1 H 0.992 -- 63 C 0.956 108 1 H 0.994 -- 64 C 0.982 109 1 H 0.994 -- 64 C 0.964 110 1 H 0.994 -- 64 C 0.964 111 1 H 0.962 -- 67 N 0.930 112 1 H 0.991 -- 69 C 0.957 113 1 H 0.993 -- 70 C 0.964 114 1 H 0.991 -- 76 C 0.918 115 1 H 0.990 -- 76 C 0.940 116 1 H 0.999 -- 78 C 0.969 117 1 H 0.998 -- 79 C 0.962 118 1 H 0.997 -- 82 C 0.960 119 1 H 0.995 -- 83 C 0.961 120 7 N 3.339 -- 2 Mo 1.774 121 N 1.272 3 N 0.109 121 7 N 3.436 -- 120 N 1.272 123 H 0.919 122 H 0.918 2 Mo 0.301 122 1 H 0.961 -- 121 N 0.918 123 1 H 0.962 -- 121 N 0.919 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.069 2.362 8.725 full: -0.532 1.033 8.862 22.718 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -95.004 -2.685 7.758 9.636 -30.455 87.246 q+dip: -85.851 1.638 -1.535 0.752 -47.914 87.386 full: -84.890 7.786 -4.456 -1.842 -48.619 89.347 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 1079.9764345 center of mass at/Å : -4.7834979 -0.0215455 5.5579717 moments of inertia/u·Å² : 0.1544772E+05 0.1939830E+05 0.2740254E+05 rotational constants/cm⁻¹ : 0.1091270E-02 0.8690263E-03 0.6151850E-03 * 118 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9371846 2 42 Mo 3 7 N 1.9434380 3 7 N 4 6 C 1.4525533 4 6 C 5 6 C 1.5237918 2 42 Mo 6 7 N 2.1730455 (max) 5 6 C 6 7 N 1.4838883 6 7 N 7 6 C 1.4821645 1 7 N 8 6 C 1.4366320 7 6 C 8 6 C 1.5322912 6 7 N 9 6 C 1.4806545 9 6 C 10 6 C 1.5287395 2 42 Mo 11 7 N 1.9793345 10 6 C 11 7 N 1.4372605 8 6 C 12 1 H 1.0973802 8 6 C 13 1 H 1.0996993 7 6 C 14 1 H 1.0925769 7 6 C 15 1 H 1.0944371 10 6 C 16 1 H 1.0984269 10 6 C 17 1 H 1.0968724 9 6 C 18 1 H 1.0943030 9 6 C 19 1 H 1.0927697 4 6 C 20 1 H 1.0960250 4 6 C 21 1 H 1.0997219 5 6 C 22 1 H 1.0911408 5 6 C 23 1 H 1.0937808 25 6 C 26 8 O 1.2176742 25 6 C 27 7 N 1.3602195 27 7 N 28 6 C 1.3910949 28 6 C 29 6 C 1.3965836 29 6 C 30 6 C 1.3790328 30 6 C 31 6 C 1.3824287 31 6 C 33 6 C 1.3896550 34 6 C 35 8 O 1.2085200 37 6 C 38 6 C 1.3983274 38 6 C 39 6 C 1.3805997 2 42 Mo 40 7 N 2.1451720 39 6 C 40 7 N 1.3261360 1 7 N 41 6 C 1.3378622 40 7 N 41 6 C 1.3552953 37 6 C 42 6 C 1.3843508 41 6 C 42 6 C 1.3956903 28 6 C 43 6 C 1.3922951 33 6 C 43 6 C 1.3895393 45 6 C 46 8 O 1.2144132 45 6 C 47 7 N 1.3648424 47 7 N 48 6 C 1.3954765 48 6 C 49 6 C 1.3974850 49 6 C 50 6 C 1.3796781 50 6 C 51 6 C 1.3830109 51 6 C 53 6 C 1.3914372 54 6 C 55 8 O 1.2087472 57 6 C 58 6 C 1.4009154 58 6 C 59 6 C 1.3786974 2 42 Mo 60 7 N 2.1332668 59 6 C 60 7 N 1.3288469 11 7 N 61 6 C 1.3298151 60 7 N 61 6 C 1.3616823 57 6 C 62 6 C 1.3811168 61 6 C 62 6 C 1.4003317 48 6 C 63 6 C 1.3914057 53 6 C 63 6 C 1.3925917 65 6 C 66 8 O 1.2125714 65 6 C 67 7 N 1.3700862 67 7 N 68 6 C 1.3931644 68 6 C 69 6 C 1.3956172 69 6 C 70 6 C 1.3818876 70 6 C 71 6 C 1.3819165 71 6 C 73 6 C 1.3944506 74 6 C 75 8 O 1.2194853 77 6 C 78 6 C 1.3919154 78 6 C 79 6 C 1.3824810 79 6 C 80 7 N 1.3177243 3 7 N 81 6 C 1.3637072 80 7 N 81 6 C 1.3363576 77 6 C 82 6 C 1.3817820 81 6 C 82 6 C 1.4048719 68 6 C 83 6 C 1.3920359 73 6 C 83 6 C 1.3931153 24 6 C 84 1 H 1.0878842 24 6 C 85 1 H 1.0851948 24 6 C 86 1 H 1.0891981 27 7 N 87 1 H 1.0172618 29 6 C 88 1 H 1.0790767 30 6 C 89 1 H 1.0784155 36 6 C 90 1 H 1.0931092 36 6 C 91 1 H 1.0928753 38 6 C 92 1 H 1.0779396 39 6 C 93 1 H 1.0794724 42 6 C 94 1 H 1.0788800 43 6 C 95 1 H 1.0767884 44 6 C 96 1 H 1.0879468 44 6 C 97 1 H 1.0864060 44 6 C 98 1 H 1.0882456 47 7 N 99 1 H 1.0130168 49 6 C 100 1 H 1.0797713 50 6 C 101 1 H 1.0783853 56 6 C 102 1 H 1.0870587 56 6 C 103 1 H 1.0904447 58 6 C 104 1 H 1.0776127 59 6 C 105 1 H 1.0790403 62 6 C 106 1 H 1.0783001 63 6 C 107 1 H 1.0769329 64 6 C 108 1 H 1.0862244 64 6 C 109 1 H 1.0882242 64 6 C 110 1 H 1.0882499 67 7 N 111 1 H 1.0127099 (min) 69 6 C 112 1 H 1.0770456 70 6 C 113 1 H 1.0785865 76 6 C 114 1 H 1.0946128 76 6 C 115 1 H 1.0905287 78 6 C 116 1 H 1.0784872 79 6 C 117 1 H 1.0832286 82 6 C 118 1 H 1.0771826 83 6 C 119 1 H 1.0807802 2 42 Mo 120 7 N 1.7437485 120 7 N 121 7 N 1.2874781 121 7 N 122 1 H 1.0215292 121 7 N 123 1 H 1.0212634 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0866503 1.0997219 1.0767884 6 C 6 C 33 1.4021233 1.5322912 1.3786974 1 H 7 N 5 1.0171562 1.0215292 1.0127099 6 C 7 N 21 1.3859745 1.4838883 1.3177243 7 N 7 N 1 1.2874781 1.2874781 1.2874781 6 C 8 O 6 1.2135686 1.2194853 1.2085200 7 N 42 Mo 7 2.0078843 2.1730455 1.7437485 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -7.24 9.12 12.19 13.53 21.04 22.78 eigval : 23.04 30.04 32.02 33.62 36.59 39.71 eigval : 41.13 44.12 45.11 51.70 54.30 62.33 eigval : 63.30 68.03 73.28 75.55 78.54 79.62 eigval : 83.31 86.79 89.18 95.14 97.64 104.61 eigval : 107.76 112.62 119.12 121.42 126.11 130.65 eigval : 135.84 150.67 152.69 155.01 165.47 166.47 eigval : 169.08 171.17 172.49 174.61 180.18 185.77 eigval : 193.89 204.41 208.99 212.68 225.47 234.80 eigval : 245.33 251.64 254.29 257.66 267.89 273.50 eigval : 280.94 284.91 289.78 301.82 303.20 304.46 eigval : 308.45 316.26 317.63 320.57 341.36 344.17 eigval : 347.92 355.39 360.94 367.40 369.17 369.58 eigval : 371.68 372.44 377.28 381.34 394.78 401.49 eigval : 410.05 413.37 420.56 423.57 427.89 442.72 eigval : 445.79 452.29 460.72 471.98 476.11 479.15 eigval : 485.92 489.33 496.90 498.65 507.23 511.18 eigval : 517.80 524.96 529.94 535.01 545.45 548.86 eigval : 550.84 553.60 555.23 556.54 562.38 574.15 eigval : 576.66 579.68 600.05 603.37 608.15 617.73 eigval : 620.31 621.07 625.72 633.18 635.57 639.57 eigval : 644.66 649.62 654.65 659.29 660.91 670.39 eigval : 681.48 684.33 688.06 700.20 701.51 710.07 eigval : 713.64 716.28 750.44 769.45 774.88 777.29 eigval : 780.88 792.08 796.89 804.97 808.51 812.22 eigval : 820.94 826.07 829.05 831.12 837.84 840.49 eigval : 856.47 864.31 870.80 873.22 873.65 877.57 eigval : 883.68 884.62 895.29 901.80 903.08 908.40 eigval : 909.63 915.67 916.05 919.37 920.54 934.53 eigval : 940.85 951.82 973.13 975.55 976.70 982.42 eigval : 988.34 992.76 997.38 998.98 1000.27 1001.19 eigval : 1003.04 1004.03 1007.40 1007.57 1013.23 1023.45 eigval : 1032.84 1034.32 1036.35 1046.05 1049.61 1055.34 eigval : 1060.08 1074.39 1095.21 1096.11 1102.30 1105.88 eigval : 1110.65 1114.82 1121.81 1122.89 1125.62 1128.25 eigval : 1129.84 1135.07 1149.51 1150.33 1152.86 1163.21 eigval : 1171.41 1171.77 1174.83 1182.18 1184.98 1186.69 eigval : 1188.20 1188.48 1189.35 1191.88 1203.44 1204.33 eigval : 1208.49 1212.19 1218.96 1222.78 1226.86 1228.51 eigval : 1229.34 1233.37 1236.51 1241.01 1259.60 1261.14 eigval : 1263.85 1269.23 1278.12 1281.62 1284.69 1287.10 eigval : 1297.92 1298.73 1300.34 1304.97 1305.68 1321.19 eigval : 1329.95 1330.21 1332.52 1336.26 1337.87 1341.70 eigval : 1351.62 1357.68 1365.56 1371.85 1372.21 1375.72 eigval : 1384.21 1399.00 1410.62 1411.82 1421.42 1427.31 eigval : 1430.88 1432.06 1433.72 1436.30 1437.68 1442.67 eigval : 1447.82 1448.86 1450.13 1451.34 1453.76 1455.68 eigval : 1458.64 1460.30 1462.37 1464.29 1465.34 1466.52 eigval : 1469.70 1471.44 1478.05 1484.76 1491.61 1497.31 eigval : 1509.02 1547.55 1551.41 1555.34 1567.79 1568.76 eigval : 1572.90 1584.42 1585.67 1586.59 1589.25 1590.79 eigval : 1604.20 1673.61 1695.54 1713.34 1718.87 1719.85 eigval : 1727.00 2863.40 2864.96 2876.99 2907.88 2909.21 eigval : 2920.56 2943.63 2947.26 2948.24 2952.86 2965.54 eigval : 2969.46 2975.45 2978.18 2994.51 3002.48 3015.27 eigval : 3019.54 3024.03 3024.56 3027.50 3028.90 3038.37 eigval : 3038.57 3039.48 3058.35 3064.94 3067.13 3080.48 eigval : 3081.92 3088.03 3092.36 3094.29 3098.04 3100.67 eigval : 3104.47 3105.67 3109.42 3110.83 3113.04 3113.09 eigval : 3116.72 3130.33 3130.64 3132.47 3230.99 3253.38 eigval : 3302.89 3394.69 3396.80 reduced masses (amu) 1: 23.29 2: 13.89 3: 16.45 4: 14.00 5: 17.47 6: 22.37 7: 14.59 8: 15.30 9: 12.80 10: 13.65 11: 14.17 12: 8.61 13: 11.51 14: 13.36 15: 14.05 16: 14.04 17: 13.39 18: 13.60 19: 15.63 20: 13.91 21: 13.38 22: 12.93 23: 13.89 24: 13.92 25: 13.53 26: 14.03 27: 13.16 28: 13.86 29: 13.35 30: 11.67 31: 12.79 32: 13.07 33: 14.44 34: 13.48 35: 14.20 36: 15.48 37: 12.65 38: 11.47 39: 12.07 40: 13.46 41: 11.53 42: 15.40 43: 12.31 44: 2.10 45: 3.13 46: 10.85 47: 12.36 48: 13.56 49: 14.34 50: 14.36 51: 13.42 52: 14.51 53: 12.84 54: 12.86 55: 11.87 56: 11.39 57: 11.14 58: 15.32 59: 12.80 60: 14.63 61: 11.50 62: 14.37 63: 18.52 64: 17.09 65: 15.18 66: 34.37 67: 16.83 68: 18.51 69: 11.82 70: 12.11 71: 15.20 72: 12.82 73: 10.21 74: 13.26 75: 13.14 76: 16.11 77: 13.18 78: 13.96 79: 12.54 80: 14.13 81: 12.10 82: 11.35 83: 11.93 84: 11.47 85: 11.55 86: 10.97 87: 10.87 88: 11.69 89: 11.27 90: 11.22 91: 15.07 92: 16.90 93: 22.16 94: 10.00 95: 10.46 96: 11.53 97: 9.87 98: 12.75 99: 10.50 100: 13.11 101: 11.58 102: 12.19 103: 11.73 104: 11.63 105: 9.29 106: 10.82 107: 14.02 108: 11.09 109: 11.69 110: 11.60 111: 12.80 112: 10.62 113: 10.99 114: 11.28 115: 15.42 116: 10.01 117: 9.85 118: 10.26 119: 10.10 120: 10.86 121: 12.29 122: 11.27 123: 11.58 124: 10.95 125: 13.08 126: 3.83 127: 3.63 128: 11.30 129: 11.67 130: 19.87 131: 13.01 132: 11.86 133: 11.94 134: 11.80 135: 14.47 136: 14.27 137: 17.16 138: 11.88 139: 11.86 140: 12.19 141: 12.68 142: 11.46 143: 11.29 144: 11.92 145: 2.59 146: 10.71 147: 9.93 148: 12.89 149: 12.73 150: 13.02 151: 8.36 152: 6.69 153: 5.17 154: 8.39 155: 6.74 156: 8.00 157: 8.46 158: 5.00 159: 4.95 160: 5.52 161: 3.63 162: 8.99 163: 3.77 164: 3.57 165: 3.31 166: 3.46 167: 3.37 168: 5.92 169: 3.61 170: 6.67 171: 3.76 172: 9.78 173: 8.11 174: 3.60 175: 3.51 176: 7.79 177: 3.91 178: 10.39 179: 4.93 180: 11.42 181: 8.19 182: 7.38 183: 11.62 184: 11.33 185: 11.41 186: 8.62 187: 8.73 188: 11.67 189: 11.60 190: 5.50 191: 5.53 192: 5.61 193: 7.64 194: 7.93 195: 9.36 196: 8.67 197: 6.40 198: 8.11 199: 7.95 200: 8.56 201: 8.13 202: 7.32 203: 8.38 204: 6.44 205: 7.41 206: 9.98 207: 3.65 208: 5.94 209: 7.56 210: 7.69 211: 2.83 212: 8.10 213: 6.81 214: 6.77 215: 7.71 216: 4.07 217: 6.52 218: 4.26 219: 4.42 220: 3.40 221: 5.88 222: 4.54 223: 7.21 224: 6.55 225: 6.92 226: 5.66 227: 4.67 228: 6.98 229: 5.64 230: 6.14 231: 6.40 232: 6.48 233: 6.79 234: 6.11 235: 3.63 236: 5.72 237: 4.71 238: 4.80 239: 4.99 240: 5.47 241: 4.18 242: 5.77 243: 5.26 244: 4.27 245: 6.17 246: 4.46 247: 9.94 248: 4.02 249: 9.57 250: 7.81 251: 4.48 252: 4.51 253: 7.73 254: 6.84 255: 9.70 256: 9.26 257: 11.32 258: 4.78 259: 11.60 260: 11.85 261: 11.52 262: 10.47 263: 10.05 264: 10.09 265: 3.26 266: 3.80 267: 10.49 268: 3.21 269: 3.28 270: 3.94 271: 10.88 272: 10.37 273: 7.29 274: 2.21 275: 6.38 276: 9.85 277: 8.52 278: 8.17 279: 8.92 280: 4.17 281: 2.63 282: 7.85 283: 2.06 284: 2.18 285: 2.23 286: 3.75 287: 2.08 288: 6.11 289: 5.32 290: 1.59 291: 1.60 292: 1.84 293: 3.90 294: 8.50 295: 10.05 296: 10.00 297: 2.10 298: 11.57 299: 11.20 300: 2.37 301: 13.01 302: 12.10 303: 12.06 304: 11.74 305: 11.69 306: 11.66 307: 11.66 308: 11.77 309: 11.60 310: 11.62 311: 11.92 312: 11.62 313: 12.00 314: 13.33 315: 13.24 316: 13.32 317: 13.28 318: 13.24 319: 13.48 320: 1.86 321: 1.84 322: 1.87 323: 1.59 324: 1.56 325: 1.60 326: 1.72 327: 1.76 328: 1.77 329: 1.75 330: 1.97 331: 1.79 332: 1.50 333: 1.73 334: 1.73 335: 1.70 336: 1.71 337: 1.85 338: 1.96 339: 1.93 340: 1.47 341: 1.51 342: 1.79 343: 1.76 344: 1.51 345: 1.84 346: 1.73 347: 1.74 348: 1.83 349: 1.81 350: 1.82 351: 1.80 352: 1.84 353: 1.80 354: 1.84 355: 1.83 356: 1.86 357: 1.83 358: 1.88 359: 1.86 360: 1.86 361: 1.83 362: 1.84 363: 1.87 364: 1.84 365: 1.35 366: 2.16 367: 1.86 368: 1.83 369: 1.83 IR intensities (km·mol⁻¹) 1: 0.57 2: 2.19 3: 0.22 4: 0.14 5: 1.10 6: 2.21 7: 2.32 8: 1.54 9: 0.22 10: 4.83 11: 2.70 12: 21.02 13: 4.82 14: 1.72 15: 1.62 16: 2.19 17: 5.64 18: 12.59 19: 5.69 20: 2.23 21: 1.76 22: 3.78 23: 3.37 24: 3.06 25: 1.66 26: 23.81 27: 1.09 28: 3.16 29: 5.29 30: 0.49 31: 7.33 32: 8.59 33: 2.89 34: 1.50 35: 1.13 36: 1.45 37: 4.55 38: 10.55 39: 4.04 40: 1.94 41: 1.51 42: 0.76 43: 7.47 44: 1.03 45: 1.06 46: 2.05 47: 3.14 48: 9.60 49: 1.29 50: 8.17 51: 8.17 52: 7.12 53: 0.86 54: 1.56 55: 2.31 56: 2.20 57: 2.83 58: 1.22 59: 0.33 60: 3.75 61: 5.32 62: 1.25 63: 3.51 64: 1.18 65: 7.01 66: 11.31 67: 10.30 68: 5.10 69: 7.05 70: 24.45 71: 21.02 72: 5.32 73: 6.84 74: 0.96 75: 0.07 76: 2.16 77: 0.89 78: 13.22 79: 3.85 80: 2.89 81: 1.09 82: 6.91 83: 0.66 84: 5.47 85: 2.87 86: 0.45 87: 0.30 88: 3.23 89: 12.96 90: 4.75 91: 12.53 92: 37.80 93: 55.82 94: 0.77 95: 10.33 96: 12.83 97: 1.40 98: 12.84 99: 39.62 100:343.24 101: 35.10 102: 43.77 103: 29.42 104: 29.34 105:134.50 106: 55.25 107: 19.47 108: 18.27 109: 1.72 110: 7.64 111: 14.17 112: 11.42 113: 5.64 114: 5.32 115: 13.23 116: 13.27 117: 42.81 118: 18.80 119: 20.63 120: 9.64 121: 22.06 122: 11.48 123: 7.22 124: 5.42 125: 32.18 126: 79.27 127: 52.76 128: 12.80 129: 18.59 130: 39.89 131: 17.81 132: 0.92 133: 7.09 134: 8.20 135: 33.95 136: 20.64 137: 59.99 138: 6.65 139: 8.76 140: 38.50 141: 51.82 142: 2.31 143: 7.10 144: 3.84 145:154.68 146: 14.94 147: 14.11 148: 42.81 149: 44.12 150: 67.30 151: 32.49 152: 47.03 153: 20.41 154: 44.97 155: 24.22 156: 3.37 157: 12.03 158: 34.92 159: 83.58 160: 39.65 161: 2.69 162: 14.37 163: 3.12 164: 5.65 165: 0.82 166: 0.19 167: 1.87 168: 15.51 169: 0.14 170: 1.91 171: 5.32 172: 2.64 173: 10.37 174: 0.78 175: 1.01 176: 4.10 177: 1.58 178: 14.74 179: 7.64 180: 12.54 181: 15.50 182: 13.63 183: 43.25 184: 56.54 185: 14.54 186: 60.90 187: 7.97 188: 6.72 189: 2.22 190: 28.66 191: 29.62 192: 26.50 193: 70.95 194: 12.38 195: 25.19 196: 24.52 197: 25.15 198: 4.27 199: 29.86 200: 17.98 201: 53.54 202: 36.28 203:103.43 204: 2.23 205: 8.59 206: 33.33 207: 38.91 208: 35.28 209: 74.47 210:109.50 211: 4.31 212: 17.02 213:231.72 214: 20.66 215: 27.68 216: 2.99 217: 69.78 218: 54.65 219: 23.23 220: 15.16 221: 23.81 222: 10.88 223: 10.13 224:259.27 225:171.57 226: 30.12 227: 25.97 228:471.12 229:172.00 230:235.62 231: 51.12 232: 29.70 233: 27.89 234: 34.43 235: 17.34 236: 21.92 237: 80.01 238: 78.86 239: 3.94 240: 89.98 241: 57.78 242: 56.36 243: 67.65 244:102.30 245: 7.70 246: 6.42 247:161.48 248: 9.60 249: 63.29 250: 72.37 251: 4.47 252: 28.15 253:218.13 254: 6.70 255: 42.04 256: 9.09 257: 7.05 258: 4.91 259: 1.21 260: 58.47 261: 0.60 262: 87.78 263: 82.96 264: 33.23 265: 4.90 266: 0.68 267:212.93 268:105.98 269: 66.64 270:206.08 271:527.31 272:325.37 273:252.74 274: 23.17 275: 23.31 276: 29.39 277:133.42 278:146.35 279:894.93 280: 21.68 281: 13.59 282: 11.54 283: 11.81 284: 10.29 285: 67.14 286: 82.60 287: 17.52 288: 14.64 289: 50.88 290: 12.55 291: 9.27 292: 21.74 293:122.70 294:414.11 295:313.40 296:491.53 297: 27.27 298: 72.27 299:257.47 300: 6.80 301:293.17 302: 11.92 303: 18.35 304: 50.08 305: 49.96 306: 20.61 307: 11.47 308:251.10 309: 26.27 310: 9.39 311:****** 312: 75.16 313:973.67 314:981.13 315:474.34 316:173.22 317:496.80 318:906.04 319:782.87 320: 9.07 321: 30.97 322: 22.97 323: 44.56 324: 35.92 325: 39.23 326: 9.65 327: 40.97 328: 10.74 329: 35.27 330: 6.75 331: 0.82 332: 23.94 333: 11.42 334: 3.20 335: 12.60 336: 14.85 337: 20.72 338: 10.16 339: 11.06 340: 3.65 341: 17.34 342: 7.24 343: 48.50 344: 23.42 345: 17.33 346: 13.49 347: 18.11 348: 7.97 349: 3.26 350: 12.38 351: 2.66 352: 74.67 353: 10.24 354: 16.49 355: 15.28 356: 12.17 357: 7.80 358: 10.17 359: 11.55 360: 8.10 361: 8.00 362: 6.91 363: 4.91 364: 7.78 365: 83.69 366: 4.57 367:583.76 368: 87.12 369: 52.99 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 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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 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 7.2401594584319371 ................................................... : SETUP : :.................................................: : # frequencies 363 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 7.24 -2.57980 ( 0.04%) -1.62897 ( 99.96%) -1.62939 2 9.12 -2.44337 ( 0.11%) -1.56075 ( 99.89%) -1.56172 3 12.19 -2.27095 ( 0.35%) -1.47453 ( 99.65%) -1.47734 4 13.53 -2.20921 ( 0.53%) -1.44365 ( 99.47%) -1.44774 5 21.04 -1.94796 ( 3.04%) -1.31296 ( 96.96%) -1.33227 6 22.78 -1.90098 ( 4.13%) -1.28945 ( 95.87%) -1.31470 7 23.04 -1.89435 ( 4.31%) -1.28613 ( 95.69%) -1.31235 8 30.04 -1.73723 ( 11.53%) -1.20747 ( 88.47%) -1.26854 9 32.02 -1.69958 ( 14.39%) -1.18861 ( 85.61%) -1.26214 10 33.62 -1.67068 ( 16.97%) -1.17413 ( 83.03%) -1.25840 11 36.59 -1.62056 ( 22.30%) -1.14901 ( 77.70%) -1.25415 12 39.71 -1.57225 ( 28.47%) -1.12478 ( 71.53%) -1.25217 13 41.13 -1.55161 ( 31.40%) -1.11443 ( 68.60%) -1.25169 14 44.12 -1.51006 ( 37.75%) -1.09358 ( 62.25%) -1.25081 15 45.11 -1.49695 ( 39.86%) -1.08700 ( 60.14%) -1.25041 16 51.70 -1.41662 ( 53.33%) -1.04666 ( 46.67%) -1.24397 17 54.30 -1.38763 ( 58.18%) -1.03208 ( 41.82%) -1.23895 18 62.33 -1.30652 ( 70.71%) -0.99126 ( 29.29%) -1.21419 19 63.30 -1.29741 ( 71.98%) -0.98667 ( 28.02%) -1.21034 20 68.03 -1.25504 ( 77.42%) -0.96531 ( 22.58%) -1.18961 21 73.28 -1.21146 ( 82.19%) -0.94330 ( 17.81%) -1.16369 22 75.55 -1.19355 ( 83.91%) -0.93426 ( 16.09%) -1.15182 23 78.54 -1.17083 ( 85.89%) -0.92276 ( 14.11%) -1.13584 24 79.62 -1.16282 ( 86.54%) -0.91871 ( 13.46%) -1.12997 25 83.31 -1.13636 ( 88.51%) -0.90531 ( 11.49%) -1.10983 26 86.79 -1.11243 ( 90.08%) -0.89317 ( 9.92%) -1.09068 27 89.18 -1.09656 ( 91.01%) -0.88512 ( 8.99%) -1.07755 28 95.14 -1.05891 ( 92.91%) -0.86598 ( 7.09%) -1.04523 29 97.64 -1.04380 ( 93.57%) -0.85829 ( 6.43%) -1.03186 30 104.61 -1.00376 ( 95.04%) -0.83787 ( 4.96%) -0.99553 31 107.76 -0.98655 ( 95.57%) -0.82907 ( 4.43%) -0.97957 32 112.62 -0.96102 ( 96.26%) -0.81600 ( 3.74%) -0.95559 33 119.12 -0.92860 ( 96.99%) -0.79937 ( 3.01%) -0.92471 34 121.42 -0.91761 ( 97.20%) -0.79372 ( 2.80%) -0.91415 35 126.11 -0.89579 ( 97.59%) -0.78248 ( 2.41%) -0.89306 36 130.65 -0.87549 ( 97.90%) -0.77200 ( 2.10%) -0.87332 37 135.84 -0.85319 ( 98.20%) -0.76046 ( 1.80%) -0.85152 38 150.67 -0.79421 ( 98.80%) -0.72978 ( 1.20%) -0.79343 39 152.69 -0.78665 ( 98.86%) -0.72583 ( 1.14%) -0.78596 40 155.01 -0.77810 ( 98.93%) -0.72135 ( 1.07%) -0.77749 41 165.47 -0.74130 ( 99.17%) -0.70202 ( 0.83%) -0.74097 42 166.47 -0.73792 ( 99.19%) -0.70024 ( 0.81%) -0.73762 43 169.08 -0.72916 ( 99.24%) -0.69561 ( 0.76%) -0.72891 44 171.17 -0.72230 ( 99.28%) -0.69199 ( 0.72%) -0.72208 45 172.49 -0.71799 ( 99.30%) -0.68971 ( 0.70%) -0.71780 46 174.61 -0.71116 ( 99.33%) -0.68608 ( 0.67%) -0.71099 47 180.18 -0.69367 ( 99.41%) -0.67679 ( 0.59%) -0.69357 48 185.77 -0.67668 ( 99.48%) -0.66773 ( 0.52%) -0.67663 49 193.89 -0.65304 ( 99.56%) -0.65506 ( 0.44%) -0.65305 50 204.41 -0.62405 ( 99.64%) -0.63941 ( 0.36%) -0.62410 51 208.99 -0.61196 ( 99.67%) -0.63285 ( 0.33%) -0.61202 52 212.68 -0.60244 ( 99.70%) -0.62767 ( 0.30%) -0.60251 53 225.47 -0.57088 ( 99.76%) -0.61036 ( 0.24%) -0.57097 54 234.80 -0.54917 ( 99.79%) -0.59835 ( 0.21%) -0.54927 55 245.33 -0.52590 ( 99.83%) -0.58535 ( 0.17%) -0.52601 56 251.64 -0.51254 ( 99.84%) -0.57783 ( 0.16%) -0.51264 57 254.29 -0.50704 ( 99.85%) -0.57472 ( 0.15%) -0.50715 58 257.66 -0.50017 ( 99.86%) -0.57082 ( 0.14%) -0.50027 59 267.89 -0.47995 ( 99.88%) -0.55929 ( 0.12%) -0.48004 60 273.50 -0.46929 ( 99.89%) -0.55316 ( 0.11%) -0.46938 61 280.94 -0.45555 ( 99.90%) -0.54520 ( 0.10%) -0.45564 62 284.91 -0.44843 ( 99.91%) -0.54105 ( 0.09%) -0.44851 63 289.78 -0.43984 ( 99.91%) -0.53602 ( 0.09%) -0.43993 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.120E+35 41688.321 244.310 266.131 ROT 0.219E+09 888.752 2.981 41.145 INT 0.262E+43 42577.073 247.291 307.275 TR 0.343E+29 1481.254 4.968 46.790 TOT 44058.3274 252.2588 354.0648 1481.4070 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.702114E-01 0.999503E+00 0.168228E+00 0.831275E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -209.668921574621 Eh :: ::.................................................:: :: total energy -210.500196778630 Eh :: :: zero point energy 0.929291387630 Eh :: :: G(RRHO) w/o ZPVE -0.098016183621 Eh :: :: G(RRHO) contrib. 0.831275204009 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -210.500196778630 Eh | | TOTAL ENTHALPY -209.500693977154 Eh | | TOTAL FREE ENERGY -209.668921574621 Eh | | GRADIENT NORM 0.000524623085 Eh/α | | HOMO-LUMO GAP 1.416416177873 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:28:21.961 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 12.082 sec * cpu-time: 0 d, 0 h, 13 min, 58.574 sec * ratio c/w: 11.634 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.817 sec * cpu-time: 0 d, 0 h, 0 min, 5.726 sec * ratio c/w: 7.006 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 21.310 sec * cpu-time: 0 d, 0 h, 4 min, 15.551 sec * ratio c/w: 11.992 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 49.496 sec * cpu-time: 0 d, 0 h, 9 min, 33.916 sec * ratio c/w: 11.595 speedup