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#1 2020-11-09 16:48:19
- moev96
- Member
- Registered: 2020-11-02
- Posts: 13
Numerical Gradient Failure
Hello everyone,
I try to make an excited state (RASSCF) geometry optimization for pentacene. I used the D2h symmetry and made an excited state geometry optimization. Now neglecting all of the symmetries, except the inplane mirroring (to easily select the pi orbitals), the projedure fails, can someone help me with this error?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used, running in SERIAL mode
available to each process: 120 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: alaska at Fri Nov 6 21:00:35 2020 /rc= _INVOKED_OTHER_MODULE_ ---
***
--- Start Module: numerical_gradient at Fri Nov 6 21:00:36 2020
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&NUMERICAL_GRADIENT
only a single process is used, running in SERIAL mode
available to each process: 120 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Root to use: 2
Number of internal degrees 69
Number of constraints 0
Number of displacements 138
Effective number of displacements 138
* Point # 1 of 138 done.
(Perturbation 1)
* Point # 2 of 138 done.
(Perturbation 2)
* Point # 3 of 138 done.
(Perturbation 3)
* Point # 4 of 138 done.
(Perturbation 4)
* Point # 5 of 138 done.
(Perturbation 5)
* Point # 6 of 138 done.
(Perturbation 6)
* Point # 7 of 138 done.
(Perturbation 7)
* Point # 8 of 138 done.
(Perturbation 8)
* Point # 9 of 138 done.
(Perturbation 9)
* Point # 10 of 138 done.
(Perturbation 10)
* Point # 11 of 138 done.
(Perturbation 11)
* Point # 12 of 138 done.
(Perturbation 12)
* Point # 13 of 138 done.
(Perturbation 13)
* Point # 14 of 138 done.
(Perturbation 14)
* Point # 15 of 138 done.
(Perturbation 15)
* Point # 16 of 138 done.
(Perturbation 16)
* Point # 17 of 138 done.
(Perturbation 17)
* Point # 18 of 138 done.
(Perturbation 18)
* Point # 19 of 138 done.
(Perturbation 19)
* Point # 20 of 138 done.
(Perturbation 20)
* Point # 21 of 138 done.
(Perturbation 21)
* Point # 22 of 138 done.
(Perturbation 22)
* Point # 23 of 138 done.
(Perturbation 23)
* Point # 24 of 138 done.
(Perturbation 24)
* Point # 25 of 138 done.
(Perturbation 25)
* Point # 26 of 138 done.
(Perturbation 26)
* Point # 27 of 138 done.
(Perturbation 27)
* Point # 28 of 138 done.
(Perturbation 28)
* Point # 29 of 138 done.
(Perturbation 29)
* Point # 30 of 138 done.
(Perturbation 30)
* Point # 31 of 138 done.
(Perturbation 31)
* Point # 32 of 138 done.
(Perturbation 32)
* Point # 33 of 138 done.
(Perturbation 33)
* Point # 34 of 138 done.
(Perturbation 34)
* Point # 35 of 138 done.
(Perturbation 35)
* Point # 36 of 138 done.
(Perturbation 36)
* Point # 37 of 138 done.
(Perturbation 37)
* Point # 38 of 138 done.
(Perturbation 38)
* Point # 39 of 138 done.
(Perturbation 39)
* Point # 40 of 138 done.
(Perturbation 40)
Numerical_Gradient failed ...
RASSCF returned with return code, rc = 96
for the perturbation iDisp = 41
--- Stop Module: numerical_gradient at Sun Nov 8 06:48:36 2020 /rc=-1 (Unknown) ---
--- Module numerical_gradient spent 1 day and 9 hours
Aborting..This is my input file:
&GATEWAY
Basis set
C.CC-PVDZ1
C1 0.00000000 1.39472488 0.00000000 /Angstrom
C2 0.00000000 -1.39472488 0.00000000 /Angstrom
C3 1.23245677 0.72543868 0.00000000 /Angstrom
C4 -1.23245677 -0.72543868 0.00000000 /Angstrom
C5 -1.23245677 0.72543868 0.00000000 /Angstrom
C6 1.23245677 -0.72543868 0.00000000 /Angstrom
C7 2.45201705 1.39658850 0.00000000 /Angstrom
C8 -2.45201705 -1.39658850 0.00000000 /Angstrom
C9 -2.45201705 1.39658850 0.00000000 /Angstrom
C10 2.45201705 -1.39658850 0.00000000 /Angstrom
C11 3.68256817 0.71606866 0.00000000 /Angstrom
C12 -3.68256817 -0.71606866 0.00000000 /Angstrom
C13 -3.68256817 0.71606866 0.00000000 /Angstrom
C14 3.68256817 -0.71606866 0.00000000 /Angstrom
C15 4.92597079 1.39701854 0.00000000 /Angstrom
C16 -4.92597079 -1.39701854 0.00000000 /Angstrom
C17 -4.92597079 1.39701854 0.00000000 /Angstrom
C18 4.92597079 -1.39701854 0.00000000 /Angstrom
C19 6.10781549 0.70670440 0.00000000 /Angstrom
C20 -6.10781549 -0.70670440 0.00000000 /Angstrom
C21 -6.10781549 0.70670440 0.00000000 /Angstrom
C22 6.10781549 -0.70670440 0.00000000 /Angstrom
Cartesian(all)
end of basis
Basis set
H.CC-PVDZ1
H1 0.00000000 2.47700766 0.00000000 /Angstrom
H2 0.00000000 -2.47700766 0.00000000 /Angstrom
H3 2.45495264 2.47877085 0.00000000 /Angstrom
H4 -2.45495264 -2.47877085 0.00000000 /Angstrom
H5 -2.45495264 2.47877085 0.00000000 /Angstrom
H6 2.45495264 -2.47877085 0.00000000 /Angstrom
H7 4.92774917 2.47902405 0.00000000 /Angstrom
H8 -4.92774917 -2.47902405 0.00000000 /Angstrom
H9 -4.92774917 2.47902405 0.00000000 /Angstrom
H10 4.92774917 -2.47902405 0.00000000 /Angstrom
H11 7.04753520 1.24187650 0.00000000 /Angstrom
H12 -7.04753520 -1.24187650 0.00000000 /Angstrom
H13 -7.04753520 1.24187650 0.00000000 /Angstrom
H14 7.04753520 -1.24187650 0.00000000 /Angstrom
Cartesian(all)
end of basis
Symmetry
Z
>>> Do while <<<
&SEWARD
>>> IF ( ITER = 1 ) <<<
&SCF
charge
0
>>> ENDIF <<<
&RASSCF
SYMMETRY
1
rasscf
1 1
charge
0
spin
1
Inactive
62 0
Ras1
0 11
Ras3
0 11
PRWF
0.0
MAXOrb
0
CIROOT
2 2 1
RLXRoot
2
&ALASKA
&SLAPAF
>>> ENDDO <<<
&GRID_IT
ALL
NAME
ORBOffline
#2 2020-11-10 14:17:58
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Numerical Gradient Failure
Use MOLCAS_REDUCE_NG_PRT=NO to see the output from all the calculations inside the numerical gradient.
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