PC GAMESS/Firefly-related discussion club

Boris Levitin
boris@luminophore.com

I wanted to use GAMESS to build a charge distribution file of heme. (heme contains an iron atom and other typical organic parts.)

At a certain point I had to deal with GAMESS. This is the point where problems begun.

Here it is:

$CONTRL RUNTYP=ENERGY $END
$SYSTEM MEMORY=70000000 MEMDDI=2000000 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$ELPOT IEPOT=1 WHERE=PDC OUTPUT=BOTH $END
$PDC PTSEL=CONNOLLY CONSTR=NONE PTDENS=1.6801711224 $END
$CONTRL SCFTYP=RHF EXETYP=RUN MOLPLT=.TRUE. $END
$STATPT NSTEP=100 $END
$GUESS GUESS=HUCKEL $END
$CONTRL COORD=ZMT NZVAR=219 ICHARG=0 MULT=1 $END
$DATA
remark line goes here
C1
Fe1
N1 Fe1 b2
C1 N1 b3 Fe1 a3
C2 C1 b4 N1 a4 Fe1 t4
C3 C2 b5 C1 a5 N1 t5
N2 C3 b6 C2 a6 C1 t6
C4 N2 b7 C3 a7 C2 t7
C5 C4 b8 N2 a8 C3 t8
C6 C5 b9 C4 a9 N2 t9
N3 Fe1 b10 N1 a10 C1 t10
C7 N3 b11 Fe1 a11 N1 t11
C8 C7 b12 N3 a12 Fe1 t12
C9 C8 b13 C7 a13 N3 t13
N4 C9 b14 C8 a14 C7 t14
C10 N4 b15 C9 a15 C8 t15
C11 C10 b16 N4 a16 C9 t16
C12 N1 b17 Fe1 a17 N3 t17
C13 C12 b18 N1 a18 Fe1 t18
C14 C1 b19 N1 a19 Fe1 t19
C15 C14 b20 C1 a20 N1 t20
C16 C13 b21 C12 a21 N1 t21
C17 C16 b22 C13 a22 C12 t22
C18 C10 b23 N4 a23 C9 t23
C19 C9 b24 C8 a24 C7 t24
C20 C19 b25 C9 a25 C8 t25
C21 C20 b26 C19 a26 C9 t26
C22 C18 b27 C10 a27 N4 t27
C23 C7 b28 N3 a28 Fe1 t28
C24 C6 b29 C5 a29 C4 t29
C25 C24 b30 C6 a30 C5 t30
C26 C25 b31 C24 a31 C6 t31
C27 C26 b32 C25 a32 C24 t32
O1 C27 b33 C26 a33 C25 t33
O2 C27 b34 C26 a34 C25 t34
C28 C23 b35 C7 a35 N3 t35
C29 C4 b36 N2 a36 C3 t36
C30 C3 b37 C2 a37 C1 t37
C31 C30 b38 C3 a38 C2 t38
C32 C29 b39 C4 a39 N2 t39
C33 C32 b40 C29 a40 C4 t40
C34 C33 b41 C32 a41 C29 t41
O3 C34 b42 C33 a42 C32 t42
O4 C34 b43 C33 a43 C32 t43
H1 C2 b44 C1 a44 N1 t44
H2 C5 b45 C4 a45 N2 t45
H3 C8 b46 C7 a46 N3 t46
H4 C11 b47 C10 a47 N4 t47
H5 C15 b48 C14 a48 C1 t48
H6 C15 b49 C14 a49 C1 t49
H7 C15 b50 C14 a50 C1 t50
H8 C16 b51 C13 a51 C12 t51
H9 C17 b52 C16 a52 C13 t52
H10 C17 b53 C16 a53 C13 t53
H11 C20 b54 C19 a54 C9 t54
H12 C21 b55 C20 a55 C19 t55
H13 C21 b56 C20 a56 C19 t56
H14 C22 b57 C18 a57 C10 t57
H15 C22 b58 C18 a58 C10 t58
H16 C22 b59 C18 a59 C10 t59
H17 C25 b60 C24 a60 C6 t60
H18 C25 b61 C24 a61 C6 t61
H19 C26 b62 C25 a62 C24 t62
H20 C26 b63 C25 a63 C24 t63
H21 O2 b64 C27 a64 C26 t64
H22 C28 b65 C23 a65 C7 t65
H23 C28 b66 C23 a66 C7 t66
H24 C28 b67 C23 a67 C7 t67
H25 C31 b68 C30 a68 C3 t68
H26 C31 b69 C30 a69 C3 t69
H27 C31 b70 C30 a70 C3 t70
H28 C32 b71 C29 a71 C4 t71
H29 C32 b72 C29 a72 C4 t72
H30 C33 b73 C32 a73 C29 t73
H31 C33 b74 C32 a74 C29 t74
H32 O4 b75 C34 a75 C33 t75

b2= 2.0145
b3= 1.3887
a3= 126.6203
b4= 1.3851
a4= 126.6381
t4= -1.1286
b5= 1.3920
a5= 126.9200
t5= -0.0310
b6= 1.3681
a6= 122.9078
t6= 0.3810
b7= 1.3786
a7= 105.4369
t7= -179.9713
b8= 1.3495
a8= 123.3340
t8= 179.9443
b9= 1.3836
a9= 128.6089
t9= 0.8822
b10= 2.0022
a10= 177.4247
t10= 8.3711
b11= 1.3733
a11= 124.5132
t11= 173.6511
b12= 1.4013
a12= 126.1905
t12= 0.8533
b13= 1.3607
a13= 129.6026
t13= -0.8315
b14= 1.3688
a14= 122.7345
t14= -1.0144
b15= 1.3672
a15= 107.6196
t15= -179.1433
b16= 1.3962
a16= 122.7102
t16= -179.9913
b17= 1.3782
a17= 125.0948
t17= -172.5470
b18= 1.4625
a18= 108.5646
t18= -179.7896
b19= 1.4623
a19= 109.0789
t19= 179.5047
b20= 1.5261
a20= 123.8220
t20= -179.7556
b21= 1.4888
a21= 123.0735
t21= -179.9750
b22= 1.3194
a22= 128.5822
t22= 166.5408
b23= 1.4916
a23= 110.2230
t23= -0.7449
b24= 1.4871
a24= 126.7949
t24= 178.9808
b25= 1.5104
a25= 123.8242
t25= -0.1830
b26= 1.3369
a26= 127.8262
t26= -42.4031
b27= 1.5340
a27= 124.7044
t27= -179.5225
b28= 1.4149
a28= 109.2523
t28= -179.2842
b29= 1.4240
a29= 126.2670
t29= 179.7349
b30= 1.4998
a30= 126.6630
t30= -0.2000
b31= 1.5386
a31= 110.3819
t31= -75.4939
b32= 1.5322
a32= 110.5058
t32= -178.9505
b33= 1.2485
a33= 117.2142
t33= 147.4354
b34= 1.2498
a34= 118.2591
t34= -32.3964
b35= 1.5053
a35= 125.0891
t35= 179.6153
b36= 1.4555
a36= 111.7544
t36= -0.5390
b37= 1.4995
a37= 125.7567
t37= 179.7238
b38= 1.5254
a38= 125.4496
t38= -0.1379
b39= 1.5170
a39= 118.4660
t39= -179.5775
b40= 1.4858
a40= 111.6280
t40= 133.4615
b41= 1.5136
a41= 117.2508
t41= -174.0532
b42= 1.2553
a42= 117.6592
t42= 18.4322
b43= 1.2526
a43= 117.2494
t43= -169.8093
b44= 1.1017
a44= 116.5400
t44= 179.9400
b45= 1.1013
a45= 115.6895
t45= -179.1271
b46= 1.1014
a46= 115.1826
t46= 179.1823
b47= 1.1012
a47= 116.1598
t47= -177.9238
b48= 1.1403
a48= 109.4963
t48= 60.6064
b49= 1.1401
a49= 109.4340
t49= -179.3421
b50= 1.1394
a50= 109.4575
t50= -59.3553
b51= 1.1017
a51= 115.7203
t51= -13.4644
b52= 1.1018
a52= 120.0075
t52= -0.0309
b53= 1.1017
a53= 119.9912
t53= 179.9961
b54= 1.1016
a54= 116.0845
t54= 137.5912
b55= 1.1019
a55= 119.9962
t55= -0.0131
b56= 1.1019
a56= 119.9989
t56= -179.9948
b57= 1.1405
a57= 109.5192
t57= 109.9620
b58= 1.1397
a58= 109.4750
t58= -130.0624
b59= 1.1401
a59= 109.4563
t59= -10.0065
b60= 1.1399
a60= 109.2436
t60= 44.6254
b61= 1.1403
a61= 108.9467
t61= 164.9503
b62= 1.1403
a62= 109.2168
t62= -58.7921
b63= 1.1396
a63= 108.8612
t63= 61.5223
b64= 1.0635
a64= 120.0195
t64= 0.0055
b65= 1.1401
a65= 109.4891
t65= 117.1851
b66= 1.1403
a66= 109.4775
t66= -122.7882
b67= 1.1396
a67= 109.4593
t67= -2.8121
b68= 1.1404
a68= 109.4968
t68= -120.8039
b69= 1.1395
a69= 109.4573
t69= -0.7958
b70= 1.1400
a70= 109.4461
t70= 119.2408
b71= 1.1404
a71= 108.9378
t71= -106.2244
b72= 1.1401
a72= 108.1879
t72= 14.4875
b73= 1.1403
a73= 107.5071
t73= -52.9244
b74= 1.1399
a74= 104.8876
t74= 70.0532
b75= 1.0635
a75= 119.9799
t75= 0.0118
$END


I finally end up with the GAMESS input file that can not be calculated because of the following errors:
-----------------------
ELECTROSTATIC POTENTIAL
-----------------------

POINT X Y Z ELECTRONIC NUCLEAR TOTAL
(BOHR) (A.U.)
MERZ-KOLLMAN RADII USED FOR CHARGE FITTING
THE VDW RADIUS OF ATOMIC NUMBER 26IS UNKNOWN AND HAS BEEN SET TO1.80 ANGSTROMS
MAXIMUM NUMBER OF POINTS MUST BE LESS THAN 10000
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Thu Nov 13 00:52:39 2008
4209387 WORDS OF DYNAMIC MEMORY USED
ON NODE 0 STEP CPU TIME= 20.33 TOTAL CPU TIME= 1559.3 ( 26.0 MIN)
TOTAL WALL CLOCK TIME= 1743.3 SECONDS, CPU UTILIZATION IS 89.45%


Question: how to fix the input file?

Any suggestions are very welcome.

Please, consider me as a very new user of GAMESS who is not familiar with its syntax.

Alex