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Abnormal termination during searching transition state

Patrick SK Pang
pangsiukwong@gmail.com


Dear all,

Could anyone advise me how to fix the following problem?

The input for searching transition state is as follows.
$CONTRL RUNTYP=Sadpoint $END
$CONTRL SCFTYP=MCSCF INTTYP=HONDO $END
$CONTRL ICHARG=0 MULT=1 $END
$CONTRL NZVAR=33 $END
$ZMAT DLC=.T. AUTO=.T. $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$BASIS NDFUNC=1 NPFUNC=1 $END
$BASIS DIFFSP=.TRUE. DIFFS=.TRUE. $END
$MCSCF CISTEP=aldet MAXIT=2000 FULLNR=.T. $END
$DET NCORE=19 NACT=10 NELS=10 NSTATE=1 $END
$DET GROUP=C1 ITERMX=2000 $END
$SYSTEM TIMLIM=10000 MWORDS=100 $END
$P2P P2P=.T. DLB=.T. $END
$STATPT NSTEP=200 METHOD=GDIIS HESS=CALC $END
$DATA
Molecule specification
C1
...
$END

During performing the Hessian calculation, an error message appeared.
A part of the output file is as follows.
...
...
...
� 0.1523E-02 � - �  N �11  S, � SHELL �49, � AO �135
� 0.3246E-03 � - �  C �10  Y, � SHELL �44, � AO �118
� 0.3192E-03 � - �  C � 4  Y, � SHELL �16, � AO � 30
� 0.8566E-04 � - �  C � 6  S, � SHELL �26, � AO � 66
� 0.2445E-04 � - �  C � 6  Y, � SHELL �26, � AO � 68
� 0.1342E-04 � - �  C � 4  S, � SHELL �16, � AO � 28
� 0.1197E-04 � - �  C �10  S, � SHELL �44, � AO �116

YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST.
------------------------------------------------------------------------------
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = � � � � � �61619516
� � �12329 INTEGRAL RECORDS WERE STORED ON DISK FILE �8.
...... END OF TWO-ELECTRON INTEGRALS .....

CPU � � �  TIME: � STEP = � � 15.41 ,  TOTAL = � � 5974.6 SECONDS ( � 99.6 MIN)
WALL CLOCK TIME: � STEP = � � 44.27 ,  TOTAL = � �12519.5 SECONDS ( �208.7 MIN)
CPU UTILIZATION: � STEP = � � 34.81%,  TOTAL = � � �47.72%

***** ERROR *****
THIS RUN FOUND � �0 CI EIGENVECTORS WITH S= 0.00,
BUT YOU REQUESTED STATE AVERAGING OF � �1 ROOTS.
PLEASE EXAMINE YOUR CHOICE OF -NSTATE- INPUT DATA.


CI EIGENVECTORS WILL BE LABELED IN GROUP=C1
PRINTING CI COEFFICIENTS LARGER THAN �0.050000

STATE � 1  EENERGY= � �-45460.6827418882  SS= 77.36  SSZ= �0.00  SSPACE SYM=A

� ALPHA �  | � BETA � � | COEFFICIENT
------------|------------|------------
0111110000 | 1111100000 | �11.6321778
1110100100 | 1111100000 | �**********
1110100100 | 1110110000 | �10.1789802
1110110000 | 1110100100 | �**********
1111100000 | 0111110000 | �-9.5024862
1011100100 | 1111100000 | � 6.9714716
1111100000 | 1111010000 | �-5.9593088
1111010000 | 1111100000 | � 5.7842380
1111100000 | 1011100100 | �-5.3120715
1111100000 | 0110110100 | � 5.2144382
1011101000 | 1111100000 | �-5.2041600
0110110100 | 1111100000 | �-4.9212816
1110101000 | 1110100100 | �-4.8801096
1111100000 | 1110110000 | � 4.5866066
1111100000 | 0110111000 | �-4.5790458
1111100000 | 1011101000 | � 4.4114063
1110100100 | 1110101000 | � 4.3660547
1111100000 | 1110100100 | � 4.2599543
0110111000 | 1111100000 | � 4.2430596
1111000010 | 1111100000 | �-4.0008774
1111100000 | 1101100100 | �-3.8652068
1101100100 | 1111100000 | � 3.7564729
1011100100 | 1110110000 | �-3.5885586
1111100000 | 0111010010 | � 3.5424289
0111100010 | 1111100000 | �-3.5406757
1110100100 | 0111110000 | �-3.5366135
1111100000 | 0111101000 | � 3.4907719
1110110000 | 1011100100 | � 3.4685006
1111100000 | 0111100010 | � 3.4402422
0111010010 | 1111100000 | �-3.4117268
1111100000 | 0011110100 | �-3.3886976
0011110100 | 1111100000 | � 3.3668046
1111100000 | 1101101000 | �-3.2269985
1110110000 | 0110110100 | �-3.1028680
1111100000 | 1011110000 | �-3.0691502
0111101000 | 1111100000 | �-3.0017201
1011110000 | 0111110000 | �-2.9995877
0111110000 | 1011110000 | � 2.9421037
1101101000 | 1111100000 | � 2.8931585
1111100000 | 1111001000 | � 2.8082942
0110110100 | 1110110000 | � 2.7688290
1111100000 | 1110100010 | � 2.7298364
1110110000 | 1111100000 | �-2.6924893
0111110000 | 1111001000 | �-2.6570023
0111110000 | 1110100100 | � 2.5942293
1111001000 | 1111100000 | �-2.5396873
1111100000 | 1111000010 | � 2.5349192
1011110000 | 1111100000 | � 2.5212647
1111001000 | 0111110000 | � 2.5166776
1111010000 | 0111110000 | �-2.4761824
1111100000 | 0011111000 | � 2.4463778
1111100000 | 1111100000 | �-2.3868806
1110110000 | 0111110000 | � 2.3144013
1111100000 | 1110000110 | �-2.2948255
1110100010 | 1111100000 | �-2.2802389
1111100000 | 1011100001 | � 2.2280389
0111110000 | 1111010000 | � 2.1997327
0011111000 | 1111100000 | �-2.1519088
1110101000 | 0111110000 | � 2.1510105
1110000110 | 1111100000 | � 2.1385802
1110100100 | 1111001000 | � 2.0965873
1110110000 | 0111100100 | �-2.0943454
0111110000 | 1110110000 | �-2.0538534
1101110000 | 1111100000 | � 2.0445690
1111001000 | 1110100100 | �-2.0260794
1011101000 | 1110110000 | � 2.0222878
1111000010 | 1110100100 | � 2.0222869
1110110000 | 1011101000 | �-1.9694900
1111000010 | 0111110000 | �-1.9376978
1111100000 | 1101100001 | �-1.9291704
...
...
...
1011100100 | 0011000111 | �-0.0500135
1110011000 | 0011011010 | � 0.0500127
0100101011 | 0101110010 | � 0.0500101
0010100111 | 0110110010 | � 0.0500055
0111101000 | 0101100011 | � 0.0500052

� � � � � � � � � � � � TIMING STATISTICS ON NODE 0:
CPU � � �  TIME: � STEP = � �132.69 ,  TOTAL = � � 6107.3 SECONDS ( �101.8 MIN)
WALL CLOCK TIME: � STEP = � �136.23 ,  TOTAL = � �12655.8 SECONDS ( �210.9 MIN)
CPU UTILIZATION: � STEP = � � 97.40%,  TOTAL = � � �48.26%

� �22445143 WORDS OF �  DYNAMIC MEMORY USED

WARNING! YOU ARE USING OUTDATED VERSION OF THE FIREFLY!
PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES!

EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 23:41:57 LT �15-NOV-2012

Best regards,

Patrick


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