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Peter Jarowski
p.d.jarowski@surrey.ac.uk

I am trying to do a 2d surface scan using AM1 as a test for higher level calculations. While the molecule is not run-of-the-mill (its zwitterionic) I have been able to optimize the structure easily using exactly the file given below with the command RUNTYP=OPTIMIZE and the $SURF and IFREEZ functions commented out. However, I now have SCF convergence issues using RUNTYP=RSURFACE with the values commented in.  So its not a problem with the optimization but rather something to do with RSURFACE or $SURF. If I comment out the IFREEZ part the calculation proceeds for a while and fails given bizarre results showing phenylene bond breaking between atoms 1 and 6. I have not included the second scanned coordinate yet as I am still just testing and learning $SURF. Eventually I will also scan NVAR 25.


$CONTRL SCFTYP=RHF RUNTYP=rsurface NZVAR=84 COORD=ZMT ICHARG=0 MULT=1
MAXIT=10000 INTTYP=HONDO ICUT=9 ITOL=20
$END
$SYSTEM TIMLIM=500 MEMORY=30000000 $END
$SCF NCONV=5 $END
$GUESS GUESS=HUCKEL $END
$BASIS GBASIS=AM1 $END
$STATPT NSTEP=200 DXMAX=0.3 OPTTOL=1d-5 IFREEZ(1)=30 $end
$SURF ndisp1=10 disp1=18.000 vect1(30)=1 orig1=-99.547 $end
$DATA
DMA_CCH-DCVCl
C1
c
c   1 cc2
c    2 cc3         1 ccc3
c    3 cc4         2 ccc4          1 dih4
c    4 cc5         3 ccc5          2 dih5
c    5 cc6         4 ccc6          3 dih6
n    2 nc7         3 ncc7          4 dih7
c    7 cn8         2 cnc8          3 dih8
c    5 cc9         4 ccc9          3 dih9
c    9 cc10        5 ccc10         4 dih10
c   10 cc11        9 ccc11         5 dih11
c   11 cc12       10 ccc12         9 dih12
c   12 cc13       11 ccc13        10 dih13
n   13 nc14       12 ncc14        11 dih14
c    7 cn15        2 cnc15         3 dih15
cl   11 clc16      10 clcc16        9 dih16
c   12 cc17       11 ccc17        10 dih17
n   17 nc18       12 ncc18        11 dih18
h   11 hc19       10 hcc19         9 dih19
h   10 hc20        9 hcc20         5 dih20
h    4 hc21        3 hcc21         2 dih21
h    6 hc22        5 hcc22         4 dih22
h    3 hc23        2 hcc23         1 dih23
h    1 hc24        2 hcc24         3 dih24
h    8 hc25        7 hcn25         2 dih25
h    8 hc26        7 hcn26         2 dih26
h    8 hc27        7 hcn27         2 dih27
h   15 hc28        7 hcn28         2 dih28
h   15 hc29        7 hcn29         2 dih29
h   15 hc30        7 hcn30         2 dih30

cc2         1.434875
cc3         1.432497
ccc3        117.490
cc4         1.373133
ccc4        121.059
dih4         -0.261
cc5         1.426355
ccc5        121.299
dih5          0.202
cc6         1.424908
ccc6        117.758
dih6          0.021
nc7         1.370126
ncc7        121.290
dih7        179.800
cn8         1.438769
cnc8        120.548
dih8        179.600
cc9         1.357774
ccc9        120.650
dih9       -179.771
cc10        1.277260
ccc10       173.978
dih10        53.981
cc11        1.556885
ccc11       121.673
dih11        25.454
cc12        1.440048
ccc12       107.529
dih12       -99.547
cc13        1.399488
ccc13       121.710
dih13       -78.060
nc14        1.167198
ncc14       179.677
dih14        39.675
cn15        1.439351
cnc15       120.502
dih15        -1.381
clc16       1.768063
clcc16      105.853
dih16       136.282
cc17        1.399537
ccc17       118.543
dih17        98.480
nc18        1.168159
ncc18       178.955

dih18       -34.401
hc19        1.120386
hcc19       108.915
dih19        23.158
hc20        1.105246
hcc20       125.793
dih20      -149.454
hc21        1.104730
hcc21       120.024
dih21      -179.294
hc22        1.103290
hcc22       118.648
dih22      -179.998
hc23        1.101390
hcc23       120.155
dih23      -179.798
hc24        1.101004
hcc24       120.021
dih24       179.822
hc25        1.124263
hcn25       110.306
dih25        61.594
hc26        1.121593
hcn26       110.215
dih26      -178.421
hc27        1.124243
hcn27       110.222
dih27       -58.643
hc28        1.124246
hcn28       110.175
dih28        61.845
hc29        1.121642
hcn29       110.261
dih29      -178.268
hc30        1.124347
hcn30       110.284
dih30       -58.384
$END

$ZMAT IZMAT(1)=
1, 2, 1,
1, 3, 2,
2, 3, 2, 1,
1, 4, 3,
2, 4, 3, 2,
3,4,3,2,1,
1,5,4,
2,5,4,3,
3,5,4,3,2,
1,6,5,
2,6,5,4,
3,6,5,4,3,
1,7,2,
2,7,2,3,
3,7,2,3,4,
1,8,7,
2,8,7,2,
3,8,7,2,3,
1,9,5,
2,9,5,4,
3,9,5,4,3,
1,10,9,
2,10,9,5,
3,10,9,5,4,
1,11,10,
2,11,10,9,
3,11,10,9,5
1,12,11,
2,12,11,10,
3,12,11,10,9,
1,13,12,
2,13,12,11,
3,13,12,11,10,
1,14,13,
2,14,13,12,
3,14,13,12,11,
1,15,7,
2,15,7,2,
3,15,7,2,3,
1,16,11,
2,16,11,10,
3,16,11,10,9,
1,17,12,
2,17,12,11,
3,17,12,11,10,
1,18,17,
2,18,17,12,
3,18,17,12,11,
1,19,11,
2,19,11,10,
3,19,11,10,9,
1,20,10,
2,20,10,9,

3,20,10,9,5,
1,21,4,
2,21,4,3,
3,21,4,3,2,
1,22,6,
2,22,6,5,
3,22,6,5,4,
1,23,3,
2,23,3,2,
3,23,3,2,1,
1,24,1,
2,24,1,2,
3,24,1,2,3,
1,25,8,
2,25,8,7,
3,25,8,7,2,
1,26,8,
2,26,8,7,
3,26,8,7,2,
1,27,8,
2,27,8,7,
3,27,8,7,2,
1,28,15,
2,28,15,7,
3,28,15,7,2,
1,29,15,
2,29,15,7,
3,29,15,7,2
1,30,15,
2,30,15,7,
3,30,15,7,2
$END