Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 246
Number of internal coordinates .... 1425
Current Energy .... -8330.254236557 Eh
Current gradient norm .... 508038527832178880.000000000 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Evaluating the initial hessian .... (Almloef) done
Projecting the Hessian .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.707106781
Lowest eigenvalues of augmented Hessian:
-425054671544626112.000000000 -122.650525808 -108.387400728 -26.534876093 -22.065794293
Length of the computed step .... 1.000000000
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -425054671544626112.000000
iter: 1 x= -inf g= 0.000000 f(x)= 0.910000
iter: 2 x= -nan g= 0.000000 f(x)= -0.090000
iter: 3 x= -nan g= -nan f(x)= -nan
......
iter: 100 x= -nan g= -nan f(x)= -nan
[file orca_gstep/orca_gstep.cpp, line 732]: Error (ORCA_GSTEP): The lambda equations have not converged
ORCA finished by error termination in GSTEP
Calling Command: /public/home/users/orca_4.2.1/orca_4_2_1_linux_x86-64_shared_openmpi314/orca_gstep T1_opt.ginp.tmp
[file orca_tools/qcmsg.cpp, line 458]:
.... aborting the run