I am new to working with R.E.D. and I am looking for some assistance
from the group. I recently set up a simulation to run the sequence ACE
LEU NME using six orientations on R.E.D (using the GAMESS package). I
was looking for resp charges and used the pdb minimization options.
Everything seemed to go well however it never finished the minimization
of the pdb file. I finally terminated the project after seven days
after giving up hope that it would finish minimization (the log file was
appended to every few minutes and grew to the size of 5 Mb at the end of
the seven days). Has anyone had any experience like this before? If
this is normal, how can I tell when the minimization should be
completing?
Sincerely,
Scott
P.S. The computer was a PC-Linux box running Fedora Core 1. Specs:
AMD Athlon 1Ghz, 512 MB RAM
cat of the log file:
16 C 3.4684136 2.7437991 * 2.7842731 *
3.9071728
17 H 3.8025100 3.1360713 2.6323833 *
4.5632232
18 H 3.7219094 2.5027323 * 3.0823265
4.6916134
19 H 4.3289380 3.7343975 3.8040898
3.5380870
20 C 1.0856158 * 1.0857577 * 1.0869011 *
4.4717615
21 H 0.0000000 1.7546806 * 1.7556298 *
4.5228275
22 H 1.7546806 * 0.0000000 1.7546944 *
5.1582521
23 H 1.7556298 * 1.7546944 * 0.0000000
5.0935863
24 C 4.5228275 5.1582521 5.0935863
0.0000000
25 O 4.7236554 5.6714664 5.5964272
1.2048689 *
26 N 5.1240215 5.3657766 5.6368991
1.3441344 *
27 H 5.3702909 5.3433027 5.5964174
2.0211966 *
28 C 5.9853277 6.2231169 6.7559026
2.4390351 *
29 H 6.8316769 7.2044219 7.6041866
2.8334137 *
30 H 6.4709512 6.4280407 7.1403200
3.3046883
31 H 5.5978265 5.9644438 6.6190877
2.6923118 *
O N H C
1 H 5.7808159 6.6407450 6.6867775
7.8407925
2 C 4.8703069 5.7645105 5.8780077
6.8933990
3 H 5.2854692 5.9902950 6.0510593
7.0354309
4 H 4.5666944 5.8563416 6.1453841
6.8595663
5 C 4.0590832 4.5725645 4.5714648
5.8441225
6 O 4.8361020 4.8639009 4.6173721
6.2340878
7 N 2.7247911 * 3.4996170 3.7160868
4.7114494
8 H 2.3514023 * 3.7337994 4.1760482
4.7325562
9 C 2.3764819 * 2.4446144 * 2.5628425 *
3.8106625
10 H 3.2307819 2.5532582 * 2.2488688 *
3.9911768
11 C 3.1132813 3.3832149 3.5032103
4.6594314
12 H 4.0253261 4.2933452 4.2693178
5.6412308
13 H 2.8555100 * 3.7758275 4.1437073
4.8615416
14 C 3.8763750 3.4962169 3.4593618
4.6274677
15 H 3.4478793 2.9065185 * 3.0259776
3.8075928
16 C 4.8922302 3.8757874 3.4289553
5.0741374
17 H 5.5321175 4.7031847 4.2195908
5.9978767
18 H 5.6427668 4.4583508 3.9877642
5.4674541
19 H 4.6619852 3.2724854 2.6214946 *
4.4968792
20 C 4.9409957 4.9111892 4.9570505
5.9031372
21 H 4.7236554 5.1240215 5.3702909
5.9853277
22 H 5.6714664 5.3657766 5.3433027
6.2231169
23 H 5.5964272 5.6368991 5.5964174
6.7559026
24 C 1.2048689 * 1.3441344 * 2.0211966 *
2.4390351 *
25 O 0.0000000 2.2387755 * 3.1088303
2.7659145 *
26 N 2.2387755 * 0.0000000 0.9928971 *
1.4484033 *
27 H 3.1088303 0.9928971 * 0.0000000
2.1139561 *
28 C 2.7659145 * 1.4484033 * 2.1139561 *
0.0000000
29 H 2.9339782 * 2.1035077 * 2.7446082 *
1.0839633 *
30 H 3.8010311 2.0664796 * 2.2979778 *
1.0817418 *
31 H 2.6691222 * 2.0829964 * 2.8938411 *
1.0806655 *
H H H
1 H 7.8072372 8.6300946 8.2271980
2 C 6.7943111 7.7105000 7.2970186
3 H 6.8021663 7.8089524 7.5531649
4 H 6.7091896 7.7726014 7.1332793
5 C 5.9244785 6.5758924 6.2889800
6 O 6.4203250 6.8108275 6.7740335
7 N 4.8423088 5.5320913 5.0418961
8 H 4.7453573 5.6729568 4.9244960
9 C 4.2272485 4.5036519 4.1406273
10 H 4.4176912 4.4788845 4.5377593
11 C 5.2912135 5.2823506 4.7168253
12 H 6.2237308 6.2322016 5.7725585
13 H 5.4360721 5.6144836 4.7105587
14 C 5.4951397 4.9936126 4.6074441
15 H 4.7538749 4.1396301 3.6686121
16 C 5.9502063 5.1853612 5.3114960
17 H 6.8023220 6.1576894 6.2777676
18 H 6.4321007 5.4054473 5.6353790
19 H 5.3043021 4.5307036 4.9346486
20 C 6.8004435 6.2672229 5.6825947
21 H 6.8316769 6.4709512 5.5978265
22 H 7.2044219 6.4280407 5.9644438
23 H 7.6041866 7.1403200 6.6190877
24 C 2.8334137 * 3.3046883 2.6923118 *
25 O 2.9339782 * 3.8010311 2.6691222 *
26 N 2.1035077 * 2.0664796 * 2.0829964 *
27 H 2.7446082 * 2.2979778 * 2.8938411 *
28 C 1.0839633 * 1.0817418 * 1.0806655 *
29 H 0.0000000 1.7638395 * 1.7561870 *
30 H 1.7638395 * 0.0000000 1.7611974 *
31 H 1.7561870 * 1.7611974 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.42 TOTAL CPU TIME = 198411.4 ( 3306.9 MIN)
TOTAL WALL CLOCK TIME= 591153.6 SECONDS, CPU UTILIZATION IS 33.56%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 285132512
19009 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 260.65 TOTAL CPU TIME = 198672.0 ( 3311.2 MIN)
TOTAL WALL CLOCK TIME= 591738.3 SECONDS, CPU UTILIZATION IS 33.57%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB.
GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -609.961797431 -609.961797431 0.000362654
0.000139277
2 1 0 -609.961798755 -0.000001324 0.000177474
0.000043786
3 2 0 -609.961798923 -0.000000168 0.000034977
0.000007202
4 3 0 -609.961798928 -0.000000005 0.000022900
0.000003005
5 4 0 -609.961798929 -0.000000001 0.000004479
0.000000977
6 5 0 -609.961798929 0.000000000 0.000001537
0.000000334
7 6 0 -609.961798929 0.000000000 0.000000609
0.000000125
8 7 0 -609.961798929 0.000000000 0.000000120
0.000000051
9 8 0 -609.961798929 0.000000000 0.000000046
0.000000025
10 9 0 -609.961798929 0.000000000 0.000000027
0.000000012
11 10 0 -609.961798929 0.000000000 0.000000021
0.000000010
12 11 0 -609.961798929 0.000000000 0.000000024
0.000000010
13 12 0 -609.961798929 0.000000000 0.000000009
0.000000010
14 13 0 -609.961798929 0.000000000 0.000000005
0.000000010
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 653.2 SECONDS ( 46.7
SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 6.7 SECONDS ( 0.5
SEC/ITER)
FINAL RHF ENERGY IS -609.9617989292 AFTER 14 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 660.80 TOTAL CPU TIME = 199332.8 ( 3322.2 MIN)
TOTAL WALL CLOCK TIME= 593865.9 SECONDS, CPU UTILIZATION IS 33.57%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 3.42 TOTAL CPU TIME = 199336.3 ( 3322.3 MIN)
TOTAL WALL CLOCK TIME= 593869.4 SECONDS, CPU UTILIZATION IS 33.57%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 267.45 TOTAL CPU TIME = 199603.7 ( 3326.7 MIN)
TOTAL WALL CLOCK TIME= 594138.9 SECONDS, CPU UTILIZATION IS 33.60%
NSERCH=163 ENERGY= -609.9617989
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 H 1.0 -0.0000207 -0.0000250 0.0000415
2 C 6.0 0.0000081 0.0000096 -0.0000175
3 H 1.0 -0.0000134 -0.0000195 -0.0000046
4 H 1.0 -0.0000239 0.0000043 -0.0000381
5 C 6.0 -0.0000581 0.0000802 0.0000133
6 O 8.0 0.0000523 -0.0000193 -0.0000137
7 N 7.0 0.0000538 -0.0000699 -0.0000236
8 H 1.0 -0.0000204 0.0000210 0.0000254
9 C 6.0 -0.0000125 0.0000075 -0.0000030
10 H 1.0 0.0000391 0.0000079 -0.0000043
11 C 6.0 0.0000056 -0.0000077 0.0000100
12 H 1.0 0.0000141 -0.0000150 -0.0000001
13 H 1.0 0.0000296 0.0000074 0.0000150
14 C 6.0 -0.0000063 -0.0000026 0.0000145
15 H 1.0 0.0000110 0.0000167 -0.0000098
16 C 6.0 -0.0000211 0.0000027 0.0000066
17 H 1.0 0.0000288 -0.0000247 0.0000212
18 H 1.0 -0.0000055 0.0000048 -0.0000243
19 H 1.0 -0.0000030 0.0000174 0.0000397
20 C 6.0 -0.0000205 0.0000053 -0.0000032
21 H 1.0 -0.0000144 -0.0000276 -0.0000408
22 H 1.0 -0.0000229 0.0000004 0.0000211
23 H 1.0 -0.0000031 0.0000166 -0.0000164
24 C 6.0 -0.0000524 -0.0000023 -0.0000279
25 O 8.0 0.0000188 -0.0000172 -0.0000005
26 N 7.0 0.0000768 0.0000325 -0.0000191
27 H 1.0 -0.0000501 -0.0000017 -0.0000029
28 C 6.0 -0.0000483 -0.0000771 -0.0000083
29 H 1.0 -0.0000628 -0.0000115 0.0000453
30 H 1.0 0.0000827 0.0000497 0.0000749
31 H 1.0 0.0000386 0.0000372 -0.0000706
MAXIMUM GRADIENT = 0.0000827 RMS GRADIENT = 0.0000318
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000002615
PREDICTED ENERGY CHANGE WAS -0.0000001831 RATIO= 1.428
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.008349
RADIUS OF STEP TAKEN= 0.00835 CURRENT TRUST RADIUS=
0.05000
1NSERCH= 164
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 2.0087852603 1.2921851566 0.0189633526
C 6.0 1.9710191374 2.3610713351 0.1807655657
H 1.0 1.4328270028 2.5388377625 1.1056668968
H 1.0 1.4307863238 2.8326325007 -0.6312606140
C 6.0 3.3848678018 2.8781771158 0.3391325152
O 8.0 4.2016238236 2.2883052364 0.9973422872
N 7.0 3.6518524967 4.0498023993 -0.2742854346
H 1.0 2.9703113857 4.4926698580 -0.8482985616
C 6.0 4.9536749923 4.6802002667 -0.2169613873
H 1.0 5.3882664716 4.4298984834 0.7391857884
C 6.0 5.8566118187 4.1784475481 -1.3594756912
H 1.0 5.8769035552 3.0952106410 -1.2887554286
H 1.0 5.3626398492 4.4295837490 -2.2934013541
C 6.0 7.2989491317 4.7085659456 -1.3887003508
H 1.0 7.2725256432 5.7959983944 -1.4054795468
C 6.0 8.1128915319 4.2680769525 -0.1664201008
H 1.0 8.1424519599 3.1848888764 -0.0895368508
H 1.0 9.1356849457 4.6253507301 -0.2379318736
H 1.0 7.7046770752 4.6477664732 0.7650059070
C 6.0 7.9879986121 4.2455587365 -2.6767534739
H 1.0 7.4503055014 4.5864962254 -3.5560819358
H 1.0 9.0014195001 4.6305479981 -2.7369383505
H 1.0 8.0428426805 3.1609059312 -2.7200793659
C 6.0 4.7105590178 6.1822156041 -0.3298377936
O 8.0 3.9333205933 6.6171871579 -1.1412908723
N 7.0 5.4164815615 6.9717122548 0.4978019310
H 1.0 5.9615390268 6.5523813262 1.2140131718
C 6.0 5.2591613548 8.4115562561 0.4935640593
H 1.0 4.2935277285 8.7072608454 0.8874129689
H 1.0 6.0382796713 8.8465145132 1.1050276254
H 1.0 5.3482145452 8.7909937264 -0.5143930833
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H C H H
1 H 0.0000000 1.0817227 * 1.7512268 *
1.7691388 *
2 C 1.0817227 * 0.0000000 1.0847553 *
1.0833319 *
3 H 1.7512268 * 1.0847553 * 0.0000000
1.7616006 *
4 H 1.7691388 * 1.0833319 * 1.7616006 *
0.0000000
5 C 2.1240249 * 1.5137525 * 2.1244268 *
2.1822400 *
6 O 2.5996195 * 2.3764868 * 2.7822179 *
3.2597822
7 N 3.2233705 2.4257133 * 3.0185024
2.5577468 *
8 H 3.4525032 2.5692937 * 3.1621668
2.2744157 *
9 C 4.4951844 3.7990501 4.3279498
3.9994869
10 H 4.6674253 4.0335417 4.3995364
4.4823020
11 C 5.0036361 4.5577440 5.3230743
4.6828887
12 H 4.4635601 4.2372616 5.0786441
4.5021334
13 H 5.1418519 4.6801001 5.5291965
4.5576789
14 C 6.4528295 6.0299911 6.7335709
6.2071069
15 H 7.0725055 6.5131305 7.1426208
6.5959738
16 C 6.7934095 6.4404817 7.0165330
6.8503363
17 H 6.4199663 6.2320399 6.8457988
6.7427001
18 H 7.8720192 7.5256033 8.0927631
7.9204803
19 H 6.6527956 6.2004149 6.6256874
6.6787706
20 C 7.1930728 6.9224815 7.7582134
7.0126624
21 H 7.2968196 6.9956504 7.8825665
6.9184701
22 H 8.2241470 7.9429245 8.7421084
8.0610710
23 H 6.8850796 6.7765535 7.6626112
6.9419173
24 C 5.5976461 4.7293697 5.1067018
4.6976028
25 O 5.7797640 4.8695977 5.2852835
4.5657050
26 N 6.6406858 5.7645237 5.9907746
5.8559824
27 H 6.6874562 5.8786843 6.0522313
6.1456722
28 C 7.8406400 6.8933366 7.0359311
6.8590142
29 H 7.8075348 6.7946684 6.8029910
6.7091666
30 H 8.6304260 7.7108911 7.8100564
7.7724172
31 H 8.2260797 7.2960672 7.5527682
7.1317579
C O N H
1 H 2.1240249 * 2.5996195 * 3.2233705
3.4525032
2 C 1.5137525 * 2.3764868 * 2.4257133 *
2.5692937 *
3 H 2.1244268 * 2.7822179 * 3.0185024
3.1621668
4 H 2.1822400 * 3.2597822 2.5577468 *
2.2744157 *
5 C 0.0000000 1.2034448 * 1.3491732 *
2.0465670 *
6 O 1.2034448 * 0.0000000 2.2410171 *
3.1275780
7 N 1.3491732 * 2.2410171 * 0.0000000
0.9950482 *
8 H 2.0465670 * 3.1275780 0.9950482 *
0.0000000
9 C 2.4530968 * 2.7859067 * 1.4475598 *
2.0898530 *
10 H 2.5654411 * 2.4619478 * 2.0461502 *
2.8931909 *
11 C 3.2688670 3.4447372 2.4607217 *
2.9480108 *
12 H 2.9845209 * 2.9468460 * 2.6251185 *
3.2550227
13 H 3.6398735 4.0941453 2.6735475 *
2.7956283 *
14 C 4.6535752 4.5982916 3.8700393
4.3675794
15 H 5.1644202 5.2447976 4.1758921
4.5296979
16 C 4.9539493 4.5356206 4.4676781
5.1924494
17 H 4.7866937 4.1851278 4.5768648
5.3886036
18 H 6.0380060 5.5975569 5.5140725
6.1969333
19 H 4.6875971 4.2299432 4.2264731
5.0041008
20 C 5.6704598 5.6272955 4.9610822
5.3461665
21 H 5.8837771 6.0472545 5.0484130
5.2355746
22 H 6.6391768 6.5168237 5.9177523
6.3214109
23 H 5.5799142 5.4162365 5.1041982
5.5684587
24 C 3.6223816 4.1452334 2.3814138 *
2.4802879 *
25 O 4.0586512 4.8357995 2.7244058 *
2.3509158 *
26 N 4.5727082 4.8641259 3.4996560
3.7338166
27 H 4.5721360 4.6180724 3.7165287
4.1764798
28 C 5.8442373 6.2342908 4.7114681
4.7325575
29 H 5.9249043 6.4205546 4.8428514
4.7461957
30 H 6.5763395 6.8113882 5.5322677
5.6730835
31 H 6.2884526 6.7738447 5.0412490
4.9235662
C H C H
1 H 4.4951844 4.6674253 5.0036361
4.4635601
2 C 3.7990501 4.0335417 4.5577440
4.2372616
3 H 4.3279498 4.3995364 5.3230743
5.0786441
4 H 3.9994869 4.4823020 4.6828887
4.5021334
5 C 2.4530968 * 2.5654411 * 3.2688670
2.9845209 *
6 O 2.7859067 * 2.4619478 * 3.4447372
2.9468460 *
7 N 1.4475598 * 2.0461502 * 2.4607217 *
2.6251185 *
8 H 2.0898530 * 2.8931909 * 2.9480108 *
3.2550227
9 C 0.0000000 1.0796935 * 1.5402564 *
2.1244495 *
10 H 1.0796935 * 0.0000000 2.1649376 *
2.4764296 *
11 C 1.5402564 * 2.1649376 * 0.0000000
1.0857326 *
12 H 2.1244495 * 2.4764296 * 1.0857326 *
0.0000000
13 H 2.1311180 * 3.0326954 1.0859534 *
1.7476648 *
14 C 2.6218481 * 2.8733714 * 1.5369504 *
2.1529324 *
15 H 2.8345457 * 3.1648461 2.1502091 *
3.0423083
16 C 3.1863850 2.8757416 * 2.5538624 *
2.7631312 *
17 H 3.5242718 3.1340657 2.7973145 *
2.5649322 *
18 H 4.1824222 3.8776418 3.4942672
3.7503620
19 H 2.9211854 * 2.3267770 * 2.8546502 *
3.1573915
20 C 3.9302176 4.2966533 2.5064984 *
2.7760695 *
21 H 4.1703322 4.7671640 2.7443473 *
3.1369246
22 H 4.7683315 5.0178256 3.4628909
3.7705563
23 H 4.2563848 4.5413250 2.7687973 *
2.5969783 *
24 C 1.5257446 * 2.1616462 * 2.5275834 *
3.4364927
25 O 2.3764314 * 3.2306798 3.1135357
4.0253670
26 N 2.4446071 * 2.5534055 * 3.3831232
4.2931388
27 H 2.5629163 * 2.2492301 * 3.5027726
4.2688456
28 C 3.8106674 3.9913152 4.6593897
5.6410814
29 H 4.2276062 4.4177203 5.2916812
6.2239775
30 H 4.5035760 4.4791578 5.2818206
6.2316720
31 H 4.1403804 4.5378647 4.7168013
5.7724426
H C H C
1 H 5.1418519 6.4528295 7.0725055
6.7934095
2 C 4.6801001 6.0299911 6.5131305
6.4404817
3 H 5.5291965 6.7335709 7.1426208
7.0165330
4 H 4.5576789 6.2071069 6.5959738
6.8503363
5 C 3.6398735 4.6535752 5.1644202
4.9539493
6 O 4.0941453 4.5982916 5.2447976
4.5356206
7 N 2.6735475 * 3.8700393 4.1758921
4.4676781
8 H 2.7956283 * 4.3675794 4.5296979
5.1924494
9 C 2.1311180 * 2.6218481 * 2.8345457 *
3.1863850
10 H 3.0326954 2.8733714 * 3.1648461
2.8757416 *
11 C 1.0859534 * 1.5369504 * 2.1502091 *
2.5538624 *
12 H 1.7476648 * 2.1529324 * 3.0423083
2.7631312 *
13 H 0.0000000 2.1553674 * 2.5106091 *
3.4805198
14 C 2.1553674 * 0.0000000 1.0878828 *
1.5331346 *
15 H 2.5106091 * 1.0878828 * 0.0000000
2.1391650 *
16 C 3.4805198 1.5331346 * 2.1391650 *
0.0000000
17 H 3.7594733 2.1727666 * 3.0506343
1.0863155 *
18 H 4.3010637 2.1690531 * 2.4909729 *
1.0857554 *
19 H 3.8583153 2.1924330 * 2.4932305 *
1.0855218 *
20 C 2.6595738 * 1.5323987 * 2.1288265 *
2.5135391 *
21 H 2.4448582 * 2.1760866 * 2.4737809 *
3.4684605
22 H 3.6712163 2.1730711 * 2.4738899 *
2.7437987 *
23 H 2.9958446 * 2.1728321 * 3.0438911
2.7842252 *
24 C 2.7115512 * 3.1611069 2.8053239 *
3.9072367
25 O 2.8558573 * 3.8770481 3.4488313
4.8925970
26 N 3.7757293 3.4963418 2.9068339 *
3.8757530
27 H 4.1432966 3.4586758 3.0253170
3.4281132
28 C 4.8614801 4.6277198 3.8080369
5.0742266
29 H 5.4368283 5.4957084 4.7547065
5.9501645
30 H 5.6138299 4.9930537 4.1390407
5.1848514
31 H 4.7103052 4.6082529 3.6697419
5.3123724
H H H C
1 H 6.4199663 7.8720192 6.6527956
7.1930728
2 C 6.2320399 7.5256033 6.2004149
6.9224815
3 H 6.8457988 8.0927631 6.6256874
7.7582134
4 H 6.7427001 7.9204803 6.6787706
7.0126624
5 C 4.7866937 6.0380060 4.6875971
5.6704598
6 O 4.1851278 5.5975569 4.2299432
5.6272955
7 N 4.5768648 5.5140725 4.2264731
4.9610822
8 H 5.3886036 6.1969333 5.0041008
5.3461665
9 C 3.5242718 4.1824222 2.9211854 *
3.9302176
10 H 3.1340657 3.8776418 2.3267770 *
4.2966533
11 C 2.7973145 * 3.4942672 2.8546502 *
2.5064984 *
12 H 2.5649322 * 3.7503620 3.1573915
2.7760695 *
13 H 3.7594733 4.3010637 3.8583153
2.6595738 *
14 C 2.1727666 * 2.1690531 * 2.1924330 *
1.5323987 *
15 H 3.0506343 2.4909729 * 2.4932305 *
2.1288265 *
16 C 1.0863155 * 1.0857554 * 1.0855218 *
2.5135391 *
17 H 0.0000000 1.7559793 * 1.7498289 *
2.8004582 *
18 H 1.7559793 * 0.0000000 1.7476184 *
2.7219987 *
19 H 1.7498289 * 1.7476184 * 0.0000000
3.4767441
20 C 2.8004582 * 2.7219987 * 3.4767441
0.0000000
21 H 3.8026970 3.7218454 4.3290021
1.0856200 *
22 H 3.1363179 2.5026161 * 3.7343609
1.0857536 *
23 H 2.6325370 * 3.0822003 3.8040675
1.0869023 *
24 C 4.5628501 4.6919095 3.5380729
4.4721654
25 O 5.5320561 5.6434090 4.6621578
4.9419309
26 N 4.7027559 4.4586086 3.2723020
4.9114575
27 H 4.2184866 3.9870783 2.6206288 *
4.9564134
28 C 5.9976181 5.4678948 4.4967034
5.9036431
29 H 6.8018557 6.4323307 5.3038116
6.8014104
30 H 6.1569903 5.4051534 4.5301192
6.2667429
31 H 6.2782702 5.6368382 4.9351909
5.6837700
H H H C
1 H 7.2968196 8.2241470 6.8850796
5.5976461
2 C 6.9956504 7.9429245 6.7765535
4.7293697
3 H 7.8825665 8.7421084 7.6626112
5.1067018
4 H 6.9184701 8.0610710 6.9419173
4.6976028
5 C 5.8837771 6.6391768 5.5799142
3.6223816
6 O 6.0472545 6.5168237 5.4162365
4.1452334
7 N 5.0484130 5.9177523 5.1041982
2.3814138 *
8 H 5.2355746 6.3214109 5.5684587
2.4802879 *
9 C 4.1703322 4.7683315 4.2563848
1.5257446 *
10 H 4.7671640 5.0178256 4.5413250
2.1616462 *
11 C 2.7443473 * 3.4628909 2.7687973 *
2.5275834 *
12 H 3.1369246 3.7705563 2.5969783 *
3.4364927
13 H 2.4448582 * 3.6712163 2.9958446 *
2.7115512 *
14 C 2.1760866 * 2.1730711 * 2.1728321 *
3.1611069
15 H 2.4737809 * 2.4738899 * 3.0438911
2.8053239 *
16 C 3.4684605 2.7437987 * 2.7842252 *
3.9072367
17 H 3.8026970 3.1363179 2.6325370 *
4.5628501
18 H 3.7218454 2.5026161 * 3.0822003
4.6919095
19 H 4.3290021 3.7343609 3.8040675
3.5380729
20 C 1.0856200 * 1.0857536 * 1.0869023 *
4.4721654
21 H 0.0000000 1.7546770 * 1.7556504 *
4.5234039
22 H 1.7546770 * 0.0000000 1.7547084 *
5.1588069
23 H 1.7556504 * 1.7547084 * 0.0000000
5.0936903
24 C 4.5234039 5.1588069 5.0936903
0.0000000
25 O 4.7248391 5.6726054 5.5970193
1.2048883 *
26 N 5.1244190 5.3662254 5.6369121
1.3441053 *
27 H 5.3698172 5.3426898 5.5956246
2.0212495 *
28 C 5.9859694 6.2238786 6.7561612
2.4390397 *
29 H 6.8330516 7.2055364 7.6048285
2.8339845 *
30 H 6.4705112 6.4276958 7.1397382
3.3045680
31 H 5.5989693 5.9661481 6.6199669
2.6919117 *
O N H C
1 H 5.7797640 6.6406858 6.6874562
7.8406400
2 C 4.8695977 5.7645237 5.8786843
6.8933366
3 H 5.2852835 5.9907746 6.0522313
7.0359311
4 H 4.5657050 5.8559824 6.1456722
6.8590142
5 C 4.0586512 4.5727082 4.5721360
5.8442373
6 O 4.8357995 4.8641259 4.6180724
6.2342908
7 N 2.7244058 * 3.4996560 3.7165287
4.7114681
8 H 2.3509158 * 3.7338166 4.1764798
4.7325575
9 C 2.3764314 * 2.4446071 * 2.5629163 *
3.8106674
10 H 3.2306798 2.5534055 * 2.2492301 *
3.9913152
11 C 3.1135357 3.3831232 3.5027726
4.6593897
12 H 4.0253670 4.2931388 4.2688456
5.6410814
13 H 2.8558573 * 3.7757293 4.1432966
4.8614801
14 C 3.8770481 3.4963418 3.4586758
4.6277198
15 H 3.4488313 2.9068339 * 3.0253170
3.8080369
16 C 4.8925970 3.8757530 3.4281132
5.0742266
17 H 5.5320561 4.7027559 4.2184866
5.9976181
18 H 5.6434090 4.4586086 3.9870783
5.4678948
19 H 4.6621578 3.2723020 2.6206288 *
4.4967034
20 C 4.9419309 4.9114575 4.9564134
5.9036431
21 H 4.7248391 5.1244190 5.3698172
5.9859694
22 H 5.6726054 5.3662254 5.3426898
6.2238786
23 H 5.5970193 5.6369121 5.5956246
6.7561612
24 C 1.2048883 * 1.3441053 * 2.0212495 *
2.4390397 *
25 O 0.0000000 2.2387675 * 3.1089109
2.7659293 *
26 N 2.2387675 * 0.0000000 0.9929172 *
1.4484193 *
27 H 3.1089109 0.9929172 * 0.0000000
2.1139803 *
28 C 2.7659293 * 1.4484193 * 2.1139803 *
0.0000000
29 H 2.9349270 * 2.1035567 * 2.7445282 *
1.0839772 *
30 H 3.8008815 2.0664558 * 2.2980022 *
1.0817124 *
31 H 2.6684004 * 2.0830229 * 2.8939490 *
1.0806854 *
H H H
1 H 7.8075348 8.6304260 8.2260797
2 C 6.7946684 7.7108911 7.2960672
3 H 6.8029910 7.8100564 7.5527682
4 H 6.7091666 7.7724172 7.1317579
5 C 5.9249043 6.5763395 6.2884526
6 O 6.4205546 6.8113882 6.7738447
7 N 4.8428514 5.5322677 5.0412490
8 H 4.7461957 5.6730835 4.9235662
9 C 4.2276062 4.5035760 4.1403804
10 H 4.4177203 4.4791578 4.5378647
11 C 5.2916812 5.2818206 4.7168013
12 H 6.2239775 6.2316720 5.7724426
13 H 5.4368283 5.6138299 4.7103052
14 C 5.4957084 4.9930537 4.6082529
15 H 4.7547065 4.1390407 3.6697419
16 C 5.9501645 5.1848514 5.3123724
17 H 6.8018557 6.1569903 6.2782702
18 H 6.4323307 5.4051534 5.6368382
19 H 5.3038116 4.5301192 4.9351909
20 C 6.8014104 6.2667429 5.6837700
21 H 6.8330516 6.4705112 5.5989693
22 H 7.2055364 6.4276958 5.9661481
23 H 7.6048285 7.1397382 6.6199669
24 C 2.8339845 * 3.3045680 2.6919117 *
25 O 2.9349270 * 3.8008815 2.6684004 *
26 N 2.1035567 * 2.0664558 * 2.0830229 *
27 H 2.7445282 * 2.2980022 * 2.8939490 *
28 C 1.0839772 * 1.0817124 * 1.0806854 *
29 H 0.0000000 1.7637764 * 1.7562562 *
30 H 1.7637764 * 0.0000000 1.7611916 *
31 H 1.7562562 * 1.7611916 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.42 TOTAL CPU TIME = 199604.1 ( 3326.7 MIN)
TOTAL WALL CLOCK TIME= 594139.5 SECONDS, CPU UTILIZATION IS 33.60%
-----------------------------------------------------------------------
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Received on Fri Jun 25 2004 - 17:53:00 PDT
