Subject: Cannot optimize phenylferrocene.

From: Yubo Fan <[email-masked]>
Date: Mon, 11 May 1998 15:56:06 +0800

Hi,

I am doing an geometry optimization of phenylferrocene but failed. I
used G94W to get optimized ferrocene geometry by B3LYP/LanL2DZ first,
than added a Phenyl to substitute a hydrogen atom of ferrocene by a
molecular visualization software and got a PDB file. Finally, I changed
this PDB file into Gaussian Z-Matrix file. I list this file below. But
G94W cannot get a converged result.

Could anyone give me some help and advice? Why didn't G94W converge?

%chk=PhFecene.chk
#P B3LYP/LanL2MB OPT SCF=(QC, Direct, Save) Test

Phenylferrocene

   0   1
 C
 C,1,R2
 C,1,R3,2,A3
 H,1,R4,2,A4,3,D4,0
 Fe,1,R5,2,A5,3,D5,0
 C,2,R6,1,A6,3,D6,0
 C,3,R7,1,A7,2,D7,0
 H,2,R8,1,A8,6,D8,0
 H,3,R9,1,A9,7,D9,0
 C,5,R10,1,A10,2,D10,0
 C,5,R11,1,A11,10,D11,0
 C,5,R12,1,A12,10,D12,0
 C,5,R13,1,A13,10,D13,0
 C,5,R14,1,A14,10,D14,0
 C,7,R15,3,A15,1,D15,0
 H,6,R16,2,A16,1,D16,0
 H,10,R17,5,A17,1,D17,0
 H,11,R18,5,A18,1,D18,0
 H,12,R19,5,A19,1,D19,0
 H,13,R20,5,A20,1,D20,0
 H,14,R21,5,A21,1,D21,0
 C,15,R22,7,A22,3,D22,0
 C,15,R23,7,A23,22,D23,0
 C,22,R24,15,A24,7,D24,0
 C,23,R25,15,A25,7,D25,0
 H,22,R26,15,A26,24,D26,0
 H,23,R27,15,A27,25,D27,0
 C,24,R28,22,A28,15,D28,0
 H,24,R29,22,A29,28,D29,0
 H,25,R30,23,A30,15,D30,0
 H,28,R31,24,A31,22,D31,0
      Variables:
 R2=1.41028905
 R3=1.41150901
 R4=1.07844269
 R5=2.14614904
 R6=1.41120836
 R7=1.42246435
 R8=1.07825195
 R9=1.07624259
 R10=2.14903773
 R11=2.14683386
 R12=2.14795357
 R13=2.1501648
 R14=2.14973218
 R15=1.50455508
 R16=1.07624191
 R17=1.07869814
 R18=1.07850946
 R19=1.07849943
 R20=1.07862056
 R21=1.0784372
 R22=1.40057318
 R23=1.39977369
 R24=1.38688224
 R25=1.38741306
 R26=1.08470353
 R27=1.08487411
 R28=1.38709537
 R29=1.08690938
 R30=1.08687696
 R31=1.08655024
 A3=107.95009396
 A4=125.88932932
 A5=70.80337296
 A6=107.93731491
 A7=108.79998552
 A8=125.94504633
 A9=125.16181076
 A10=179.84385592
 A11=141.67180659
 A12=115.67707903
 A13=115.61551298
 A14=141.45550996
 A15=126.70838917
 A16=125.172042
 A17=127.90053239
 A18=128.30037256
 A19=128.37599769
 A20=128.43243698
 A21=127.97068892
 A22=121.1641715
 A23=121.13599997
 A24=121.1330814
 A25=121.11803197
 A26=119.84422277
 A27=119.83149768
 A28=120.36001927
 A29=119.62918272
 A30=119.60496644
 A31=120.30885096
 D4=-175.5911137
 D5=61.26033664
 D6=-0.08264602
 D7=-0.18885303
 D8=175.63229645
 D9=-175.19814914
 D10=60.33677873
 D11=119.60128994
 D12=82.10047866
 D13=39.32853924
 D14=1.85528911
 D15=-175.90933534
 D16=175.06444747
 D17=-119.33543583
 D18=59.07149566
 D19=21.67646152
 D20=-21.27859676
 D21=-58.98598014
 D22=176.85946022
 D23=-178.72031418
 D24=-179.40338784
 D25=179.24484277
 D26=-179.55725767
 D27=179.74588886
 D28=0.49741098
 D29=179.62313218
 D30=179.8483037
 D31=-179.99770853

--Link1--
%chk=PhFecene.chk
#P B3LYP/LanL2DZ GEOM=CheckPoint OPT=ReadFC SCF=(Direct, Save) Test

Phenylferrocene

   0   1

With best wishes

Y. Fan

--
=============================================================
Yubo Fan                         Email: [email-masked]
Organic Synthesis Lab                   [email-masked]
The Department of Chemistry
Fudan University                 Phone: 8621-65648139
No. 220 Handan Road              Fax:   8621-65641740
Shanghai, 200433
P. R. China
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