1
----- GAMESS execution script -----
2
This job is running on host jago.chemistry.curtin.edu.au at Mon Oct 13 11:24:08 WST 2003
3
Available scratch disk space (Kbyte units) at beginning of the job is
4
Filesystem 1K-blocks Used Available Use% Mounted on
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/dev/hda3 10080520 3645804 5922648 39% /
6
cp butane1.inp /scr/gamess/butane1.F05
8
setenv EXTBAS /dev/null
9
setenv IRCDATA butane1.irc
10
setenv INPUT /scr/gamess/butane1.F05
11
setenv PUNCH butane1.dat
12
setenv AOINTS /scr/gamess/butane1.F08
13
setenv MOINTS /scr/gamess/butane1.F09
14
setenv DICTNRY /scr/gamess/butane1.F10
15
setenv DRTFILE /scr/gamess/butane1.F11
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setenv CIVECTR /scr/gamess/butane1.F12
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setenv CASINTS /scr/gamess/butane1.F13
18
setenv CIINTS /scr/gamess/butane1.F14
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setenv WORK15 /scr/gamess/butane1.F15
20
setenv WORK16 /scr/gamess/butane1.F16
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setenv CSFSAVE /scr/gamess/butane1.F17
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setenv FOCKDER /scr/gamess/butane1.F18
23
setenv OVLPDER /scr/gamess/butane1.F19
24
setenv DASORT /scr/gamess/butane1.F20
25
setenv DFTINTS /scr/gamess/butane1.F21
26
setenv DFTGRID /scr/gamess/butane1.F22
27
setenv JKFILE /scr/gamess/butane1.F23
28
setenv ORDINT /scr/gamess/butane1.F24
29
setenv EFPIND /scr/gamess/butane1.F25
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setenv PCMDATA /scr/gamess/butane1.F26
31
setenv PCMINTS /scr/gamess/butane1.F27
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setenv MLTPL /scr/gamess/butane1.F28
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setenv MLTPLT /scr/gamess/butane1.F29
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setenv DAFL30 /scr/gamess/butane1.F30
35
setenv SOINTX /scr/gamess/butane1.F31
36
setenv SOINTY /scr/gamess/butane1.F32
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setenv SOINTZ /scr/gamess/butane1.F33
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setenv SORESC /scr/gamess/butane1.F34
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setenv SIMEN butane1.simen
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setenv SIMCOR butane1.simcor
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setenv GCILIST /scr/gamess/butane1.F37
42
setenv CIMOHSS /scr/gamess/butane1.F38
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setenv SOCCDAT /scr/gamess/butane1.F40
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setenv AABB41 /scr/gamess/butane1.F41
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setenv BBAA42 /scr/gamess/butane1.F42
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setenv BBBB43 /scr/gamess/butane1.F43
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setenv MCQD50 /scr/gamess/butane1.F50
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setenv MCQD51 /scr/gamess/butane1.F51
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setenv MCQD52 /scr/gamess/butane1.F52
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setenv MCQD53 /scr/gamess/butane1.F53
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setenv MCQD54 /scr/gamess/butane1.F54
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setenv MCQD55 /scr/gamess/butane1.F55
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setenv MCQD56 /scr/gamess/butane1.F56
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setenv MCQD57 /scr/gamess/butane1.F57
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setenv MCQD58 /scr/gamess/butane1.F58
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setenv MCQD59 /scr/gamess/butane1.F59
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setenv MCQD60 /scr/gamess/butane1.F60
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setenv MCQD61 /scr/gamess/butane1.F61
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setenv MCQD62 /scr/gamess/butane1.F62
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setenv MCQD63 /scr/gamess/butane1.F63
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setenv MCQD64 /scr/gamess/butane1.F64
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setenv GVVPT /scr/gamess/butane1.F69
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setenv CCREST /scr/gamess/butane1.F70
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setenv CCDIIS /scr/gamess/butane1.F71
65
setenv CCINTS /scr/gamess/butane1.F72
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setenv CCT1AMP /scr/gamess/butane1.F73
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setenv CCT2AMP /scr/gamess/butane1.F74
68
setenv CCT3AMP /scr/gamess/butane1.F75
69
setenv CCVM /scr/gamess/butane1.F76
70
setenv CCVE /scr/gamess/butane1.F77
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ddikick.x butane1 /home/sean/bin gamess.00.x /scr/gamess 1 jago.chemistry.curtin.edu.au
73
Initiating 1 compute processes for job butane1
74
Executable gamess.00.x will be run from directory /home/sean/bin
75
Working scratch directory on each host will be /scr/gamess
76
Running gamess.00.x on jago.chemistry.curtin.edu.au as compute process 0
77
Running gamess.00.x on jago.chemistry.curtin.edu.au as data server 1
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Process initiation completed.
79
1 ******************************************************
80
* GAMESS VERSION = 26 OCT 2000 R4 *
81
* FROM IOWA STATE UNIVERSITY *
82
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
83
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
84
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
85
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
86
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
87
******************* PC-UNIX VERSION ******************
89
EXECUTION OF GAMESS BEGUN Mon Oct 13 11:24:08 2003
91
ECHO OF THE FIRST FEW INPUT CARDS -
92
INPUT CARD> $contrl coord=unique exetyp=run scftyp=rhf runtyp=energy units=angs
93
INPUT CARD>maxit=30 $end
94
INPUT CARD> $system timlim=600 mwords=1 $end
95
INPUT CARD> $basis gbasis=mndo $end
99
INPUT CARD>H 1 2.062430000 0.423270000 -0.388370000
100
INPUT CARD>H 1 1.723380000 0.005990000 -1.969740000
101
INPUT CARD>H 1 2.166820000 -1.178550000 -0.718460000
102
INPUT CARD>H 1 -0.389060000 -0.933930000 -1.734030000
103
INPUT CARD>H 1 -0.035420000 -1.571500000 -0.125860000
104
INPUT CARD>C 6 1.524190000 -0.309050000 -0.932360000
105
INPUT CARD>H 1 -0.061730000 1.034620000 0.549530000
106
INPUT CARD>H 1 -1.046870000 1.186230000 -0.904880000
107
INPUT CARD>C 6 0.051070000 -0.675410000 -0.758940000
108
INPUT CARD>H 1 -2.719850000 0.745700000 0.734970000
109
INPUT CARD>H 1 -1.669310000 -0.354320000 1.660650000
110
INPUT CARD>H 1 -2.403730000 -0.901390000 0.135560000
111
INPUT CARD>C 6 -0.730610000 0.475650000 -0.125180000
112
INPUT CARD>C 6 -1.950420000 -0.036710000 0.644530000
114
1000000 WORDS OF MEMORY AVAILABLE
118
GBASIS=MNDO IGAUSS= 0 POLAR=NONE
127
THE POINT GROUP OF THE MOLECULE IS C1
128
THE ORDER OF THE PRINCIPAL AXIS IS 0
130
ATOM ATOMIC COORDINATES (BOHR)
132
H 1.0 3.8974275689 .7998643188 -.7339128819
133
H 1.0 3.2567159727 .0113194587 -3.7222688671
134
H 1.0 4.0946960647 -2.2271365628 -1.3576925331
135
H 1.0 -.7352167928 -1.7648717917 -3.2768415545
136
H 1.0 -.0669340945 -2.9697043897 -.2378409128
137
C 6.0 2.8803014532 -.5840198165 -1.7619049219
138
H 1.0 -.1166527852 1.9551483014 1.0384611220
139
H 1.0 -1.9782974448 2.2416496584 -1.7099752518
140
C 6.0 .0965083062 -1.2763398294 -1.4341886411
141
H 1.0 -5.1397712277 1.4091686690 1.3888919092
142
H 1.0 -3.1545384886 -.6695677120 3.1381734615
143
H 1.0 -4.5423910485 -1.7033801081 .2561712549
144
C 6.0 -1.3806527039 .8988481661 -.2365558991
145
C 6.0 -3.6857593610 -.0693718410 1.2179850909
147
INTERNUCLEAR DISTANCES (ANGS.)
148
------------------------------
152
1 H .0000000 1.6702720 * 1.6388057 * 3.1084716
153
2 H 1.6702720 * .0000000 1.7791784 * 2.3240937 *
154
3 H 1.6388057 * 1.7791784 * .0000000 2.7611128 *
155
4 H 3.1084716 2.3240937 * 2.7611128 * .0000000
156
5 H 2.9067152 * 2.9969561 * 2.3141835 * 1.7657201 *
157
6 C 1.0592073 * 1.1023085 * 1.1021601 * 2.1664892 *
158
7 H 2.4011374 * 3.2544460 3.3870865 3.0326524
159
8 H 3.2429365 3.1939284 3.9943385 2.3696587 *
160
9 C 2.3216350 * 2.1741581 * 2.1751291 * 1.1006123 *
161
10 H 4.9230129 5.2540384 5.4492881 3.7880998
162
11 H 4.3277029 4.9819575 4.5886178 3.6740768
163
12 H 4.6878366 4.7210871 4.6579067 2.7486944 *
164
13 C 2.8059018 * 3.1056479 3.3887253 2.1660957 *
165
14 C 4.1691041 4.5092169 4.4847749 2.9833532 *
169
1 H 2.9067152 * 1.0592073 * 2.4011374 * 3.2429365
170
2 H 2.9969561 * 1.1023085 * 3.2544460 3.1939284
171
3 H 2.3141835 * 1.1021601 * 3.3870865 3.9943385
172
4 H 1.7657201 * 2.1664892 * 3.0326524 2.3696587 *
173
5 H .0000000 2.1625461 * 2.6923420 * 3.0389107
174
6 C 2.1625461 * .0000000 2.5527611 * 2.9743851 *
175
7 H 2.6923420 * 2.5527611 * .0000000 1.7631775 *
176
8 H 3.0389107 2.9743851 * 1.7631775 * .0000000
177
9 C 1.1005672 * 1.5278667 * 2.1561587 * 2.1662120 *
178
10 H 3.6491929 4.6802097 2.6801986 * 2.3837023 *
179
11 H 2.7097494 * 4.1139023 2.3975103 * 3.0565782
180
12 H 2.4751323 * 4.1133776 3.0666708 2.6984703 *
181
13 C 2.1619696 * 2.5202017 * 1.1023074 * 1.1013067 *
182
14 C 2.5722181 * 3.8253975 2.1734587 * 2.1708653 *
186
1 H 2.3216350 * 4.9230129 4.3277029 4.6878366
187
2 H 2.1741581 * 5.2540384 4.9819575 4.7210871
188
3 H 2.1751291 * 5.4492881 4.5886178 4.6579067
189
4 H 1.1006123 * 3.7880998 3.6740768 2.7486944 *
190
5 H 1.1005672 * 3.6491929 2.7097494 * 2.4751323 *
191
6 C 1.5278667 * 4.6802097 4.1139023 4.1133776
192
7 H 2.1561587 * 2.6801986 * 2.3975103 * 3.0666708
193
8 H 2.1662120 * 2.3837023 * 3.0565782 2.6984703 *
194
9 C .0000000 3.4538845 2.9861718 * 2.6224493 *
195
10 H 3.4538845 .0000000 1.7806071 * 1.7810474 *
196
11 H 2.9861718 * 1.7806071 * .0000000 1.7789204 *
197
12 H 2.6224493 * 1.7810474 * 1.7789204 * .0000000
198
13 C 1.5289259 * 2.1840011 * 2.1815583 * 2.1825570 *
199
14 C 2.5265842 * 1.1010755 * 1.1010898 * 1.1010050 *
203
1 H 2.8059018 * 4.1691041
204
2 H 3.1056479 4.5092169
205
3 H 3.3887253 4.4847749
206
4 H 2.1660957 * 2.9833532 *
207
5 H 2.1619696 * 2.5722181 *
208
6 C 2.5202017 * 3.8253975
209
7 H 1.1023074 * 2.1734587 *
210
8 H 1.1013067 * 2.1708653 *
211
9 C 1.5289259 * 2.5265842 *
212
10 H 2.1840011 * 1.1010755 *
213
11 H 2.1815583 * 1.1010898 *
214
12 H 2.1825570 * 1.1010050 *
215
13 C .0000000 1.5306543 *
216
14 C 1.5306543 * .0000000
218
* ... LESS THAN 3.000
221
TOTAL NUMBER OF BASIS SET SHELLS = 14
222
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 26
223
NUMBER OF ELECTRONS = 26
224
CHARGE OF MOLECULE = 0
225
SPIN MULTIPLICITY = 1
226
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 13
227
NUMBER OF OCCUPIED ORBITALS (BETA ) = 13
228
TOTAL NUMBER OF ATOMS = 14
229
THE NUCLEAR REPULSION ENERGY IS 130.6421773274
231
THE PARAMETERS USED IN THIS CALCULATION ARE DESCRIBED IN:
233
H: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)
234
C: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)
236
THERE ARE 4 HEAVY AND 10 LIGHT ATOMS,
237
YIELDING A TOTAL OF 1045 MOPAC 2E- INTEGRALS.
241
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
242
MPLEVL= 0 LOCAL =NONE UNITS =ANGS
243
MULT = 1 ICHARG= 0 MAXIT = 30
244
NPRINT= 7 IREST = 0 COORD =UNIQUE
245
ECP =NONE NORMF = 0 NORMP = 0
246
ITOL = 20 ICUT = 9 NZVAR = 0
247
NOSYM = 0 INTTYP=POPLE GEOM =INPUT
248
PLTORB= F MOLPLT= F RPAC = F
249
AIMPAC= F FRIEND= CITYP =NONE
250
ISPHER= -1 QMTTOL= 1.0E-06 RELWFN=NONE
254
REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE).
255
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
256
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
257
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS.
258
TIMLIM= 36000.0 SECONDS.
265
MOMENTS FIELD POTENTIAL DENSITY
266
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
267
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
268
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
269
IEMINT= 0 IEFINT= 0 IEDINT= 0
271
EXTRAPOLATION IN EFFECT
273
-------------------------------
274
INTEGRAL TRANSFORMATION OPTIONS
275
-------------------------------
276
NWORD = 0 CUTOFF = 1.0E-09
277
MPTRAN = 0 DIRTRF = F
280
----------------------
281
INTEGRAL INPUT OPTIONS
282
----------------------
283
NOPK = 1 NORDER= 0 SCHWRZ= T
285
------------------------------------------
286
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
287
------------------------------------------
289
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
292
..... DONE SETTING UP THE RUN .....
293
STEP CPU TIME = .02 TOTAL CPU TIME = .0 ( .0 MIN)
294
TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00%
300
**************************
301
1 AND 2 ELECTRON INTEGRALS
302
**************************
304
MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 1747 WORDS.
305
...... END OF ONE- AND TWO-ELECTRON INTEGRALS......
306
STEP CPU TIME = .01 TOTAL CPU TIME = .0 ( .0 MIN)
307
TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00%
308
...... END OF ONE-ELECTRON INTEGRALS ......
309
STEP CPU TIME = .00 TOTAL CPU TIME = .0 ( .0 MIN)
310
TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00%
315
GUESS =HUCKEL NORB = 0 NORDER= 0
316
MIX = F PRTMO = F PUNMO = F
317
TOLZ = 1.0E-08 TOLE = 1.0E-05
320
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
322
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
323
13 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS).
324
1=A 2=A 3=A 4=A 5=A 6=A 7=A
325
8=A 9=A 10=A 11=A 12=A 13=A 14=A
326
15=A 16=A 17=A 18=A 19=A 20=A 21=A
328
...... END OF INITIAL ORBITAL SELECTION ......
329
STEP CPU TIME = .00 TOTAL CPU TIME = .0 ( .0 MIN)
330
TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00%
336
NUCLEAR ENERGY = 66.4178425976
338
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F
339
DENSITY CONV= 1.00E-05
340
MEMORY REQUIRED FOR RHF STEP= 6365 WORDS.
342
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
343
1 0 0 -23.849070945 -23.849070945 .221375935 .000000000
344
2 1 0 -24.026872704 -.177801759 .049814886 .000000000
345
3 2 0 -24.039327018 -.012454314 .017769267 .000000000
346
4 3 0 -24.040700764 -.001373746 .008152943 .000000000
347
5 0 0 -24.040912824 -.000212060 .006715371 .000000000
348
6 1 0 -24.040961751 -.000048927 .000221682 .000000000
349
7 2 0 -24.040961898 -.000000147 .000106291 .000000000
350
8 3 0 -24.040961936 -.000000038 .000054105 .000000000
351
9 4 0 -24.040961946 -.000000010 .000028426 .000000000
352
10 5 0 -24.040961948 -.000000003 .000014869 .000000000
353
11 6 0 -24.040961949 -.000000001 .000007757 .000000000
354
12 7 0 -24.040961949 .000000000 .000004041 .000000000
359
TIME TO FORM FOCK OPERATORS= .0 SECONDS ( .0 SEC/ITER)
360
TIME TO SOLVE SCF EQUATIONS= .0 SECONDS ( .0 SEC/ITER)
362
FINAL ENERGY IS -24.0409619493 AFTER 12 ITERATIONS
364
HEAT OF FORMATION IS -20.63040 KCAL/MOL
371
-1.4270 -1.1980 -.9566 -.8290 -.5913
373
1 H 1 S .116147 .195047 .230084 .181277 .085905
374
2 H 2 S .113477 .196530 .207297 .109719 -.223133
375
3 H 3 S .110892 .199503 .217445 .085743 .088103
376
4 H 4 S .168192 .097317 -.152975 -.253641 -.311849
377
5 H 5 S .173737 .085675 -.132088 -.275813 .253035
378
6 C 6 S .349984 .518770 .417162 .170503 -.008142
379
7 C 6 X -.093090 -.034809 .161497 .169610 .023155
380
8 C 6 Y -.012062 -.021134 .019476 .106320 -.062804
381
9 C 6 Z .016099 -.002284 -.022068 .005667 .269549
382
10 H 7 S .172922 -.088677 -.113038 .287978 .240498
383
11 H 8 S .167069 -.101563 -.133595 .268151 -.313518
384
12 C 9 S .515326 .265605 -.322433 -.393530 .009381
385
13 C 9 X .001026 .171085 .172099 .021833 .102528
386
14 C 9 Y .078646 -.022030 -.040379 .224945 -.086680
387
15 C 9 Z .036253 -.056860 -.034754 .065107 .419810
388
16 H 10 S .107416 -.193049 .219118 -.104073 -.155555
389
17 H 11 S .113880 -.187173 .209315 -.137815 .194964
390
18 H 12 S .120025 -.183180 .194251 -.175278 -.095497
391
19 C 13 S .513974 -.278849 -.280504 .419414 .010574
392
20 C 13 X .010362 .151626 -.150544 .029233 .218282
393
21 C 13 Y -.086171 -.010458 .030575 .230181 -.126974
394
22 C 13 Z -.009761 -.091003 .124694 .022815 .356698
395
23 C 14 S .346481 -.506451 .427653 -.208224 -.010200
396
24 C 14 X .081144 -.037606 -.107759 .135758 .208219
397
25 C 14 Y .019459 -.027291 -.021712 .122957 -.076774
398
26 C 14 Z -.052023 .023992 .074722 -.073684 .185217
401
-.5524 -.5432 -.5202 -.4963 -.4830
403
1 H 1 S -.229863 .134233 -.141653 .433536 .115645
404
2 H 2 S .041763 .172844 .324717 -.055097 -.304575
405
3 H 3 S -.123458 -.364581 .064338 -.211591 .273254
406
4 H 4 S .058595 -.001745 .235708 .167526 .215910
407
5 H 5 S -.115593 -.268060 .025024 .111033 -.116302
408
6 C 6 S .010883 .005098 -.021153 -.047710 -.028493
409
7 C 6 X -.342954 -.142165 .206264 .208903 .203153
410
8 C 6 Y -.084305 .394370 -.050197 .414168 -.157320
411
9 C 6 Z -.126651 -.113275 -.368274 .179160 .285968
412
10 H 7 S .268788 .020616 .030761 -.051570 -.027539
413
11 H 8 S -.002952 -.171239 -.121398 -.060733 .258915
414
12 C 9 S .046456 .027409 -.056722 .047783 -.012439
415
13 C 9 X .324932 -.068858 -.223046 -.274188 -.140978
416
14 C 9 Y .036365 .391498 -.202030 -.096643 .014007
417
15 C 9 Z -.191526 -.042097 -.191379 -.010829 -.199243
418
16 H 10 S .254056 -.196861 -.267384 .302797 -.162492
419
17 H 11 S .212741 .215486 .213942 .017738 .387361
420
18 H 12 S -.274935 .154170 -.217278 -.338149 -.005893
421
19 C 13 S -.053920 -.019529 .047728 -.038915 -.018459
422
20 C 13 X .198245 .285880 -.189500 -.024393 .095713
423
21 C 13 Y .307124 -.215601 -.073525 -.058823 .179176
424
22 C 13 Z .144247 -.055676 .253954 .006673 -.267700
425
23 C 14 S .010371 .011596 .004886 -.004268 -.027007
426
24 C 14 X -.114263 .020353 .446156 -.045398 -.002321
427
25 C 14 Y .250175 -.322186 .009562 .378283 -.237200
428
26 C 14 Z .368802 .153126 .123315 .154574 .368735
431
-.4624 -.4491 -.4420 .1273 .1300
433
1 H 1 S .088732 -.044004 -.228228 -.109099 -.268587
434
2 H 2 S .154798 .240187 .191497 .228996 .054494
435
3 H 3 S -.078814 -.183476 .287833 -.093236 .294705
436
4 H 4 S .136576 -.329294 -.105999 .355605 .102583
437
5 H 5 S .253859 .353833 -.017174 -.292924 .211110
438
6 C 6 S -.061617 .004844 -.052242 -.004999 .000163
439
7 C 6 X .200100 -.051167 .288622 .048392 -.101530
440
8 C 6 Y .141045 .132823 -.220402 -.043375 .347558
441
9 C 6 Z -.130098 -.195253 -.238489 .242993 .144055
442
10 H 7 S .413051 -.240369 .011824 -.276246 -.159377
443
11 H 8 S .028827 .375776 -.114473 .336199 -.151180
444
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549
...... END OF RHF CALCULATION ......
550
STEP CPU TIME = .01 TOTAL CPU TIME = .0 ( .0 MIN)
551
TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00%
556
ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY
572
---------------------
573
ELECTROSTATIC MOMENTS
574
---------------------
576
POINT 1 X Y Z (ANGS) CHARGE
577
.000000 .000000 .000000 .00 (A.U.)
579
-.072503 .031572 .026998 .083560
580
...... END OF PROPERTY EVALUATION ......
581
STEP CPU TIME = .00 TOTAL CPU TIME = .0 ( .0 MIN)
582
TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00%
583
100000 WORDS OF DYNAMIC MEMORY USED
584
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Oct 13 11:24:08 2003
586
DATA SERVER STATS: TOTAL DISTRIBUTED MEMORY USED (MEMDDI)= 0 MWORDS.
587
FIRST DATA SERVER'S MAXIMUM MEMORY= 0 WORDS, CPU= .0 SECONDS.
589
ddikick: all processes have ended gracefully.
591
----- accounting info -----
592
Mon Oct 13 11:24:09 WST 2003
593
Files used on the master node jago.chemistry.curtin.edu.au were:
594
-rw-rw-r-- 1 sean sean 993 Oct 13 11:24 /scr/gamess/butane1.F05
595
-rw-rw-r-- 1 sean sean 0 Oct 13 11:24 /scr/gamess/butane1.F08
596
-rw-rw-r-- 1 sean sean 297432 Oct 13 11:24 /scr/gamess/butane1.F10
597
-rw-rw-r-- 1 sean sean 12671 Oct 13 11:24 /scr/gamess/butane1.dat
598
0.080u 0.100s 0:01.18 15.2% 0+0k 0+0io 4421pf+0w