1 ******************************************************
* GAMESS VERSION = 6 JUN 1999 *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
*******Intel x86 (Win32,Linux,OS/2,DOS) VERSION*******
* PC GAMESS version 7.0 (Dragon), build number 3755 *
* Compiled on Tuesday, 24-01-2006, 16:50:26 *
* Intel specific optimization, bug fixes, *
* code changes, and additional functionality - *
* copyright (c) 1994, 2006 by Alex A. Granovsky, *
* Laboratory of Chemical Cybernetics, *
* Moscow State University, Moscow, Russia. *
* Some parts of this program include code due to *
* work of Jim Kress, Peter Burger, and Robert Ponec. *
******************************************************
* PC GAMESS URLs: *
* http://classic.chem.msu.su/gran/gamess/index.html *
* http://quantum-2.chem.msu.ru/gran/gamess/index.html*
* E-mail: gran((at))classic.chem.msu.su *
* This program may not be redistributed without *
* the specific, written permission of its developers.*
******************************************************
AMD x86-64 / Linux PC GAMESS version running under Linux.
Running on AMD CPU : CPU Generation 15, Family 15, Model 33, Stepping 0
CPU Brand String : Dual Core AMD Opteron(tm) Processor 875
CPU Features : CMOV, MMX, SSE, SSE2, SSE3, AMD64
Data cache size : L1 64 KB, L2 1024 KB
# of cores/package : 2
Operating System successfully passed SSE support test.
PARALLEL VERSION (MPICH) RUNNING SEQUENTIALLY ON SINGLE NODE
EXECUTION OF GAMESS BEGUN 23:01:36 LT 25-MAR-2006
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $contrl scftyp=rhf mplevl=4 d5=.t. nprint=-5 icut=10 $end
INPUT CARD> $system timlim=72000 mwords=375 mklnp=4 nojac=100 $end
INPUT CARD> $mp4 stpair=.t. sdtq=.True. cutoff=1E-13 $end
INPUT CARD> $scf dirscf=1 $end
INPUT CARD> $guess guess=huckel $end
INPUT CARD> $DATA
INPUT CARD> Hydroxymethyl pyranose cf2: MP2/cc-pVTZ min: PCGamess 7.0
INPUT CARD>C1
INPUT CARD>O 8.0 -0.7742452475 -0.6644368912 -0.4924547116
INPUT CARD> S 9
INPUT CARD> 1 61420.00000 0.9000000000E-04
INPUT CARD> 2 9199.000000 0.6980000000E-03
INPUT CARD> 3 2091.000000 0.3664000000E-02
INPUT CARD> 4 590.9000000 0.1521800000E-01
INPUT CARD> 5 192.3000000 0.5242300000E-01
INPUT CARD> 6 69.32000000 0.1459210000
INPUT CARD> 7 26.97000000 0.3052580000
INPUT CARD> 8 11.10000000 0.3985080000
INPUT CARD> 9 4.682000000 0.2169800000
INPUT CARD> S 9
INPUT CARD> 1 61420.00000 -0.2000000000E-04
INPUT CARD> 2 9199.000000 -0.1590000000E-03
INPUT CARD> 3 2091.000000 -0.8290000000E-03
INPUT CARD> 4 590.9000000 -0.3508000000E-02
INPUT CARD> 5 192.3000000 -0.1215600000E-01
INPUT CARD> 6 69.32000000 -0.3626100000E-01
INPUT CARD> 7 26.97000000 -0.8299200000E-01
INPUT CARD> 8 11.10000000 -0.1520900000
INPUT CARD> 9 4.682000000 -0.1153310000
INPUT CARD> S 1
INPUT CARD> 1 1.428000000 1.000000000
INPUT CARD> S 1
INPUT CARD> 1 0.5547000000 1.000000000
INPUT CARD> S 1
INPUT CARD> 1 0.2067000000 1.000000000
INPUT CARD> P 3
INPUT CARD> 1 63.42000000 0.6044000000E-02
INPUT CARD> 2 14.66000000 0.4179900000E-01
INPUT CARD> 3 4.459000000 0.1611430000
INPUT CARD> P 1
INPUT CARD> 1 1.531000000 1.000000000
INPUT CARD> P 1
INPUT CARD> 1 0.5302000000 1.000000000
INPUT CARD> P 1
INPUT CARD> 1 0.1750000000 1.000000000
INPUT CARD> D 1
INPUT CARD> 1 3.775000000 1.000000000
INPUT CARD> D 1
INPUT CARD> 1 1.300000000 1.000000000
INPUT CARD> D 1
375000000 WORDS OF MEMORY AVAILABLE
RUN TITLE
---------
Hydroxymethyl pyranose cf2: MP2/cc-pVTZ min: PCGamess 7.0
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
*** WARNING! ATOM 1 SHELL 1 TYPE S HAS NORMALIZATION 1.00821030
*** WARNING! ATOM 1 SHELL 2 TYPE S HAS NORMALIZATION 2.80531929
*** WARNING! ATOM 1 SHELL 6 TYPE P HAS NORMALIZATION 5.18323999
*** WARNING! ATOM 2 SHELL 16 TYPE S HAS NORMALIZATION 1.00821030
*** WARNING! ATOM 2 SHELL 17 TYPE S HAS NORMALIZATION 2.80531929
*** WARNING! ATOM 2 SHELL 21 TYPE P HAS NORMALIZATION 5.18323999
*** WARNING! ATOM 3 SHELL 31 TYPE S HAS NORMALIZATION 1.00697303
*** WARNING! ATOM 3 SHELL 32 TYPE S HAS NORMALIZATION 2.93212422
*** WARNING! ATOM 3 SHELL 36 TYPE P HAS NORMALIZATION 5.89212629
*** WARNING! ATOM 4 SHELL 46 TYPE S HAS NORMALIZATION 1.00697303
*** WARNING! ATOM 4 SHELL 47 TYPE S HAS NORMALIZATION 2.93212422
*** WARNING! ATOM 4 SHELL 51 TYPE P HAS NORMALIZATION 5.89212629
*** WARNING! ATOM 5 SHELL 61 TYPE S HAS NORMALIZATION 1.00697303
*** WARNING! ATOM 5 SHELL 62 TYPE S HAS NORMALIZATION 2.93212422
*** WARNING! ATOM 5 SHELL 66 TYPE P HAS NORMALIZATION 5.89212629
*** WARNING! ATOM 6 SHELL 76 TYPE S HAS NORMALIZATION 1.00697303
*** WARNING! ATOM 6 SHELL 77 TYPE S HAS NORMALIZATION 2.93212422
*** WARNING! ATOM 6 SHELL 81 TYPE P HAS NORMALIZATION 5.89212629
*** WARNING! ATOM 7 SHELL 91 TYPE S HAS NORMALIZATION 1.00697303
*** WARNING! ATOM 7 SHELL 92 TYPE S HAS NORMALIZATION 2.93212422
*** WARNING! ATOM 7 SHELL 96 TYPE P HAS NORMALIZATION 5.89212629
*** WARNING! ATOM 8 SHELL 106 TYPE S HAS NORMALIZATION 1.00697303
*** WARNING! ATOM 8 SHELL 107 TYPE S HAS NORMALIZATION 2.93212422
*** WARNING! ATOM 8 SHELL 111 TYPE P HAS NORMALIZATION 5.89212629
*** WARNING! ATOM 9 SHELL 121 TYPE S HAS NORMALIZATION 11.44105573
*** WARNING! ATOM 10 SHELL 130 TYPE S HAS NORMALIZATION 11.44105573
*** WARNING! ATOM 11 SHELL 139 TYPE S HAS NORMALIZATION 11.44105573
*** WARNING! ATOM 12 SHELL 148 TYPE S HAS NORMALIZATION 11.44105573
*** WARNING! ATOM 13 SHELL 157 TYPE S HAS NORMALIZATION 11.44105573
*** WARNING! ATOM 14 SHELL 166 TYPE S HAS NORMALIZATION 11.44105573
*** WARNING! ATOM 15 SHELL 175 TYPE S HAS NORMALIZATION 11.44105573
*** WARNING! ATOM 16 SHELL 184 TYPE S HAS NORMALIZATION 11.44105573
*** WARNING! ATOM 17 SHELL 193 TYPE S HAS NORMALIZATION 11.44105573
*** WARNING! ATOM 18 SHELL 202 TYPE S HAS NORMALIZATION 11.44105573
*** WARNING! ATOM 19 SHELL 211 TYPE S HAS NORMALIZATION 11.44105573
*** WARNING! ATOM 20 SHELL 220 TYPE S HAS NORMALIZATION 11.44105573
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
O 8.0 -1.4631113651 -1.2556036605 -0.9306044663
O 8.0 -1.8817422310 -1.4728539107 4.2284796034
C 6.0 0.8096504487 -1.2882478477 0.5235225207
C 6.0 0.1197073130 -2.6848849136 2.9278474489
C 6.0 1.7735655279 1.3762190789 0.9985086100
C 6.0 2.1309819427 2.7849919523 -1.4907582898
C 6.0 -0.2992743834 2.6610274936 -3.0330113455
C 6.0 -1.1186024822 -0.0723921867 -3.3182389223
H 1.0 -3.1796768548 -1.2263196608 2.9731849796
H 1.0 2.2513875236 -2.3772478876 -0.5035824234
H 1.0 0.4019060733 2.3529470522 2.1868241482
H 1.0 3.5479024385 1.2726082810 2.0454918420
H 1.0 2.6853893132 4.7386238195 -1.1480299134
H 1.0 3.6600297643 1.9026279214 -2.5659643081
H 1.0 -1.7950741119 3.7071222936 -2.0717435084
H 1.0 -0.0426651923 3.5008922994 -4.8985500303
H 1.0 -2.9218551607 -0.2289407498 -4.2935499522
H 1.0 0.3019956953 -1.1234133222 -4.4052586787
H 1.0 -0.3802702631 -4.6314964245 2.4469048423
H 1.0 1.7335893429 -2.7200245125 4.2040517734
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
O O C C
1 O 0.0000000 2.7414547 * 1.4278961 * 2.3329342 *
2 O 2.7414547 * 0.0000000 2.4252477 * 1.4166208 *
3 C 1.4278961 * 2.4252477 * 0.0000000 1.5160162 *
4 C 2.3329342 * 1.4166208 * 1.5160162 * 0.0000000
5 C 2.4321464 * 2.9893224 * 1.5203262 * 2.5350938 *
6 C 2.8769772 * 4.3295913 2.5042179 * 3.8701947
7 C 2.4316043 * 4.5002607 2.8729706 * 4.2428719
8 C 1.4218505 * 4.0817591 2.3639240 * 3.6421900
9 H 2.2567425 * 0.9643779 * 2.4775112 * 1.9091058 *
10 H 2.0656856 * 3.3590503 1.0998070 * 2.1438806 *
11 H 2.7095885 * 2.5935171 * 2.1293140 * 2.6987263 *
12 H 3.3618071 3.4206322 2.1412004 * 2.8097680 *
13 H 3.8592986 4.9739284 3.4553154 4.6826650
14 H 3.3002763 4.9717204 2.7926965 * 4.2255101
15 H 2.7004142 * 4.3163635 3.2823376 4.4122104
16 H 3.3629417 5.5858419 3.8546913 5.2796590
17 H 2.0144474 * 4.5905674 3.2727999 4.3454232
18 H 2.0635402 * 4.7162804 2.6234475 * 3.9686836
19 H 2.5911733 * 2.0770089 * 2.1359774 * 1.0935650 *
20 H 3.2931716 2.0238282 * 2.1462651 * 1.0889418 *
C C C C
1 O 2.4321464 * 2.8769772 * 2.4316043 * 1.4218505 *
2 O 2.9893224 * 4.3295913 4.5002607 4.0817591
3 C 1.5203262 * 2.5042179 * 2.8729706 * 2.3639240 *
4 C 2.5350938 * 3.8701947 4.2428719 3.6421900
5 C 0.0000000 1.5253563 * 2.4933488 * 2.8544892 *
6 C 1.5253563 * 0.0000000 1.5245501 * 2.4856762 *
7 C 2.4933488 * 1.5245501 * 0.0000000 1.5175708 *
8 C 2.8544892 * 2.4856762 * 1.5175708 * 0.0000000
9 H 3.1399063 4.2407047 4.0812769 3.5561967
10 H 2.1542848 * 2.7819696 * 3.2744103 2.6241794 *
11 H 1.0906112 * 2.1625797 * 2.7917924 * 3.2834558
12 H 1.0915915 * 2.1689834 * 3.4506119 3.8289513
13 H 2.1654161 * 1.0898364 * 2.1675464 * 3.4427458
14 H 2.1522180 * 1.0938263 * 2.1475335 * 2.7650181 *
15 H 2.7798052 * 2.1561479 * 1.0916668 * 2.1362050 *
16 H 3.4533927 2.1722259 * 1.0911137 * 2.1445319 *
17 H 3.8389757 3.4486199 2.1701948 * 1.0880300 *
18 H 3.2454739 2.7555421 * 2.1538607 * 1.0978810 *
19 H 3.4631611 4.6379564 4.8273307 3.9090209
20 H 2.7525518 * 4.1966788 4.8920523 4.4817849
H H H H
1 O 2.2567425 * 2.0656856 * 2.7095885 * 3.3618071
2 O 0.9643779 * 3.3590503 2.5935171 * 3.4206322
3 C 2.4775112 * 1.0998070 * 2.1293140 * 2.1412004 *
4 C 1.9091058 * 2.1438806 * 2.6987263 * 2.8097680 *
5 C 3.1399063 2.1542848 * 1.0906112 * 1.0915915 *
6 C 4.2407047 2.7819696 * 2.1625797 * 2.1689834 *
7 C 4.0812769 3.2744103 2.7917924 * 3.4506119
8 C 3.5561967 2.6241794 * 3.2834558 3.8289513
9 H 0.0000000 3.4663739 2.7116010 * 3.8293417
10 H 3.4663739 0.0000000 3.0414397 2.4537043 *
11 H 2.7116010 * 3.0414397 0.0000000 1.7618026 *
12 H 3.8293417 2.4537043 * 1.7618026 * 0.0000000
13 H 4.9348145 3.7879371 2.4835840 * 2.5354038 *
14 H 4.9430388 2.6222337 * 3.0585875 2.4636611 *
15 H 3.8051957 3.9547828 2.6350642 * 3.7948276
16 H 5.1346990 4.0691959 3.8055884 4.3015680
17 H 3.8838392 3.5789567 4.0890297 4.8585234
18 H 4.3177123 2.4015150 * 3.9440791 4.0262361
19 H 2.3492655 * 2.4083457 * 3.7216586 3.7586535
20 H 2.7944553 * 2.5127524 * 2.9736573 * 2.5866014 *
H H H H
1 O 3.8592986 3.3002763 2.7004142 * 3.3629417
2 O 4.9739284 4.9717204 4.3163635 5.5858419
3 C 3.4553154 2.7926965 * 3.2823376 3.8546913
4 C 4.6826650 4.2255101 4.4122104 5.2796590
5 C 2.1654161 * 2.1522180 * 2.7798052 * 3.4533927
6 C 1.0898364 * 1.0938263 * 2.1561479 * 2.1722259 *
7 C 2.1675464 * 2.1475335 * 1.0916668 * 1.0911137 *
8 C 3.4427458 2.7650181 * 2.1362050 * 2.1445319 *
9 H 4.9348145 4.9430388 3.8051957 5.1346990
10 H 3.7879371 2.6222337 * 3.9547828 4.0691959
11 H 2.4835840 * 3.0585875 2.6350642 * 3.8055884
12 H 2.5354038 * 2.4636611 * 3.7948276 4.3015680
13 H 0.0000000 1.7553484 * 2.4815984 * 2.5400873 *
14 H 1.7553484 * 0.0000000 3.0517800 2.4653842 *
15 H 2.4815984 * 3.0517800 0.0000000 1.7633837 *
16 H 2.5400873 * 2.4653842 * 1.7633837 * 0.0000000
17 H 4.2994531 3.7734956 2.4650035 * 2.5138657 *
18 H 3.7662249 2.5824892 * 3.0480366 2.4677102 *
19 H 5.5531089 4.8542506 5.0743771 5.8018061
20 H 4.8839975 4.4562005 5.1071852 5.9095677
H H H H
1 O 2.0144474 * 2.0635402 * 2.5911733 * 3.2931716
2 O 4.5905674 4.7162804 2.0770089 * 2.0238282 *
3 C 3.2727999 2.6234475 * 2.1359774 * 2.1462651 *
4 C 4.3454232 3.9686836 1.0935650 * 1.0889418 *
5 C 3.8389757 3.2454739 3.4631611 2.7525518 *
6 C 3.4486199 2.7555421 * 4.6379564 4.1966788
7 C 2.1701948 * 2.1538607 * 4.8273307 4.8920523
8 C 1.0880300 * 1.0978810 * 3.9090209 4.4817849
9 H 3.8838392 4.3177123 2.3492655 * 2.7944553 *
10 H 3.5789567 2.4015150 * 2.4083457 * 2.5127524 *
11 H 4.0890297 3.9440791 3.7216586 2.9736573 *
12 H 4.8585234 4.0262361 3.7586535 2.5866014 *
13 H 4.2994531 3.7662249 5.5531089 4.8839975
14 H 3.7734956 2.5824892 * 4.8542506 4.4562005
15 H 2.4650035 * 3.0480366 5.0743771 5.1071852
16 H 2.5138657 * 2.4677102 * 5.8018061 5.9095677
17 H 0.0000000 1.7714223 * 4.4675813 5.2940976
18 H 1.7714223 * 0.0000000 4.0895604 4.6950535
19 H 4.4675813 4.0895604 0.0000000 1.7717319 *
20 H 5.2940976 4.6950535 1.7717319 * 0.0000000
* ... LESS THAN 3.000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS
O
1 S 1 61420.000000 0.252311 ( 0.000090)
1 S 2 9199.000000 0.471110 ( 0.000698)
1 S 3 2091.000000 0.814108 ( 0.003664)
1 S 4 590.900000 1.310552 ( 0.015218)
1 S 5 192.300000 1.945215 ( 0.052423)
1 S 6 69.320000 2.518970 ( 0.145921)
1 S 7 26.970000 2.595906 ( 0.305258)
1 S 8 11.100000 1.741368 ( 0.398508)
1 S 9 4.682000 0.496255 ( 0.216980)
2 S 10 61420.000000 -0.156011 ( -0.000020)
2 S 11 9199.000000 -0.298604 ( -0.000159)
2 S 12 2091.000000 -0.512522 ( -0.000829)
2 S 13 590.900000 -0.840596 ( -0.003508)
2 S 14 192.300000 -1.255069 ( -0.012156)
2 S 15 69.320000 -1.741711 ( -0.036261)
2 S 16 26.970000 -1.963764 ( -0.082992)
2 S 17 11.100000 -1.849206 ( -0.152090)
2 S 18 4.682000 -0.733942 ( -0.115331)
3 S 19 1.428000 0.931014 ( 1.000000)
4 S 20 0.554700 0.458093 ( 1.000000)
5 S 21 0.206700 0.218482 ( 1.000000)
6 P 22 63.420000 7.991875 ( 0.006044)
6 P 23 14.660000 8.858797 ( 0.041799)
6 P 24 4.459000 7.714356 ( 0.161143)
7 P 25 1.531000 2.427499 ( 1.000000)
8 P 26 0.530200 0.644896 ( 1.000000)
9 P 27 0.175000 0.161338 ( 1.000000)
10 D 28 3.775000 16.827288 ( 1.000000)
11 D 29 1.300000 2.605016 ( 1.000000)
12 D 30 0.444000 0.397493 ( 1.000000)
13 F 31 2.666000 13.370258 ( 1.000000)
14 F 32 0.859000 1.045777 ( 1.000000)
15 G 33 1.846000 6.005824 ( 1.000000)
O
16 S 34 61420.000000 0.252311 ( 0.000090)
16 S 35 9199.000000 0.471110 ( 0.000698)
16 S 36 2091.000000 0.814108 ( 0.003664)
16 S 37 590.900000 1.310552 ( 0.015218)
16 S 38 192.300000 1.945215 ( 0.052423)
16 S 39 69.320000 2.518970 ( 0.145921)
16 S 40 26.970000 2.595906 ( 0.305258)
16 S 41 11.100000 1.741368 ( 0.398508)
16 S 42 4.682000 0.496255 ( 0.216980)
17 S 43 61420.000000 -0.156011 ( -0.000020)
17 S 44 9199.000000 -0.298604 ( -0.000159)
17 S 45 2091.000000 -0.512522 ( -0.000829)
17 S 46 590.900000 -0.840596 ( -0.003508)
17 S 47 192.300000 -1.255069 ( -0.012156)
17 S 48 69.320000 -1.741711 ( -0.036261)
17 S 49 26.970000 -1.963764 ( -0.082992)
17 S 50 11.100000 -1.849206 ( -0.152090)
17 S 51 4.682000 -0.733942 ( -0.115331)
18 S 52 1.428000 0.931014 ( 1.000000)
19 S 53 0.554700 0.458093 ( 1.000000)
20 S 54 0.206700 0.218482 ( 1.000000)
21 P 55 63.420000 7.991875 ( 0.006044)
21 P 56 14.660000 8.858797 ( 0.041799)
21 P 57 4.459000 7.714356 ( 0.161143)
22 P 58 1.531000 2.427499 ( 1.000000)
23 P 59 0.530200 0.644896 ( 1.000000)
24 P 60 0.175000 0.161338 ( 1.000000)
25 D 61 3.775000 16.827288 ( 1.000000)
26 D 62 1.300000 2.605016 ( 1.000000)
27 D 63 0.444000 0.397493 ( 1.000000)
28 F 64 2.666000 13.370258 ( 1.000000)
29 F 65 0.859000 1.045777 ( 1.000000)
30 G 66 1.846000 6.005824 ( 1.000000)
C
31 S 67 33980.000000 0.163451 ( 0.000091)
31 S 68 5089.000000 0.304421 ( 0.000704)
31 S 69 1157.000000 0.525784 ( 0.003693)
31 S 70 326.600000 0.846898 ( 0.015360)
31 S 71 106.100000 1.255764 ( 0.052929)
31 S 72 38.110000 1.618645 ( 0.147043)
31 S 73 14.750000 1.650895 ( 0.305631)
31 S 74 6.035000 1.103530 ( 0.399345)
31 S 75 2.530000 0.312486 ( 0.217051)
32 S 76 33980.000000 -0.099372 ( -0.000019)
32 S 77 5089.000000 -0.190127 ( -0.000151)
32 S 78 1157.000000 -0.325433 ( -0.000785)
32 S 79 326.600000 -0.533661 ( -0.003324)
32 S 80 106.100000 -0.795298 ( -0.011512)
32 S 81 38.110000 -1.094938 ( -0.034160)
32 S 82 14.750000 -1.213813 ( -0.077173)
32 S 83 6.035000 -1.138506 ( -0.141493)
32 S 84 2.530000 -0.494749 ( -0.118019)
33 S 85 0.735500 0.566040 ( 1.000000)
34 S 86 0.290500 0.282013 ( 1.000000)
35 S 87 0.111100 0.137150 ( 1.000000)
36 P 88 34.510000 3.778019 ( 0.005378)
36 P 89 7.915000 4.028727 ( 0.036132)
36 P 90 2.368000 3.515465 ( 0.142493)
37 P 91 0.813200 1.100745 ( 1.000000)
38 P 92 0.289000 0.302039 ( 1.000000)
39 P 93 0.100700 0.080859 ( 1.000000)
40 D 94 1.848000 4.821009 ( 1.000000)
41 D 95 0.649000 0.772392 ( 1.000000)
42 D 96 0.228000 0.123821 ( 1.000000)
43 F 97 1.419000 3.235302 ( 1.000000)
44 F 98 0.485000 0.288984 ( 1.000000)
45 G 99 1.011000 1.146835 ( 1.000000)
C
46 S 100 33980.000000 0.163451 ( 0.000091)
46 S 101 5089.000000 0.304421 ( 0.000704)
46 S 102 1157.000000 0.525784 ( 0.003693)
46 S 103 326.600000 0.846898 ( 0.015360)
46 S 104 106.100000 1.255764 ( 0.052929)
46 S 105 38.110000 1.618645 ( 0.147043)
46 S 106 14.750000 1.650895 ( 0.305631)
46 S 107 6.035000 1.103530 ( 0.399345)
46 S 108 2.530000 0.312486 ( 0.217051)
47 S 109 33980.000000 -0.099372 ( -0.000019)
47 S 110 5089.000000 -0.190127 ( -0.000151)
47 S 111 1157.000000 -0.325433 ( -0.000785)
47 S 112 326.600000 -0.533661 ( -0.003324)
47 S 113 106.100000 -0.795298 ( -0.011512)
47 S 114 38.110000 -1.094938 ( -0.034160)
47 S 115 14.750000 -1.213813 ( -0.077173)
47 S 116 6.035000 -1.138506 ( -0.141493)
47 S 117 2.530000 -0.494749 ( -0.118019)
48 S 118 0.735500 0.566040 ( 1.000000)
49 S 119 0.290500 0.282013 ( 1.000000)
50 S 120 0.111100 0.137150 ( 1.000000)
51 P 121 34.510000 3.778019 ( 0.005378)
51 P 122 7.915000 4.028727 ( 0.036132)
51 P 123 2.368000 3.515465 ( 0.142493)
52 P 124 0.813200 1.100745 ( 1.000000)
53 P 125 0.289000 0.302039 ( 1.000000)
54 P 126 0.100700 0.080859 ( 1.000000)
55 D 127 1.848000 4.821009 ( 1.000000)
56 D 128 0.649000 0.772392 ( 1.000000)
57 D 129 0.228000 0.123821 ( 1.000000)
58 F 130 1.419000 3.235302 ( 1.000000)
59 F 131 0.485000 0.288984 ( 1.000000)
60 G 132 1.011000 1.146835 ( 1.000000)
C
61 S 133 33980.000000 0.163451 ( 0.000091)
61 S 134 5089.000000 0.304421 ( 0.000704)
61 S 135 1157.000000 0.525784 ( 0.003693)
61 S 136 326.600000 0.846898 ( 0.015360)
61 S 137 106.100000 1.255764 ( 0.052929)
61 S 138 38.110000 1.618645 ( 0.147043)
61 S 139 14.750000 1.650895 ( 0.305631)
61 S 140 6.035000 1.103530 ( 0.399345)
61 S 141 2.530000 0.312486 ( 0.217051)
62 S 142 33980.000000 -0.099372 ( -0.000019)
62 S 143 5089.000000 -0.190127 ( -0.000151)
62 S 144 1157.000000 -0.325433 ( -0.000785)
62 S 145 326.600000 -0.533661 ( -0.003324)
62 S 146 106.100000 -0.795298 ( -0.011512)
62 S 147 38.110000 -1.094938 ( -0.034160)
62 S 148 14.750000 -1.213813 ( -0.077173)
62 S 149 6.035000 -1.138506 ( -0.141493)
62 S 150 2.530000 -0.494749 ( -0.118019)
63 S 151 0.735500 0.566040 ( 1.000000)
64 S 152 0.290500 0.282013 ( 1.000000)
65 S 153 0.111100 0.137150 ( 1.000000)
66 P 154 34.510000 3.778019 ( 0.005378)
66 P 155 7.915000 4.028727 ( 0.036132)
66 P 156 2.368000 3.515465 ( 0.142493)
67 P 157 0.813200 1.100745 ( 1.000000)
68 P 158 0.289000 0.302039 ( 1.000000)
69 P 159 0.100700 0.080859 ( 1.000000)
70 D 160 1.848000 4.821009 ( 1.000000)
71 D 161 0.649000 0.772392 ( 1.000000)
72 D 162 0.228000 0.123821 ( 1.000000)
73 F 163 1.419000 3.235302 ( 1.000000)
74 F 164 0.485000 0.288984 ( 1.000000)
75 G 165 1.011000 1.146835 ( 1.000000)
C
76 S 166 33980.000000 0.163451 ( 0.000091)
76 S 167 5089.000000 0.304421 ( 0.000704)
76 S 168 1157.000000 0.525784 ( 0.003693)
76 S 169 326.600000 0.846898 ( 0.015360)
76 S 170 106.100000 1.255764 ( 0.052929)
76 S 171 38.110000 1.618645 ( 0.147043)
76 S 172 14.750000 1.650895 ( 0.305631)
76 S 173 6.035000 1.103530 ( 0.399345)
76 S 174 2.530000 0.312486 ( 0.217051)
77 S 175 33980.000000 -0.099372 ( -0.000019)
77 S 176 5089.000000 -0.190127 ( -0.000151)
77 S 177 1157.000000 -0.325433 ( -0.000785)
77 S 178 326.600000 -0.533661 ( -0.003324)
77 S 179 106.100000 -0.795298 ( -0.011512)
77 S 180 38.110000 -1.094938 ( -0.034160)
77 S 181 14.750000 -1.213813 ( -0.077173)
77 S 182 6.035000 -1.138506 ( -0.141493)
77 S 183 2.530000 -0.494749 ( -0.118019)
78 S 184 0.735500 0.566040 ( 1.000000)
79 S 185 0.290500 0.282013 ( 1.000000)
80 S 186 0.111100 0.137150 ( 1.000000)
81 P 187 34.510000 3.778019 ( 0.005378)
81 P 188 7.915000 4.028727 ( 0.036132)
81 P 189 2.368000 3.515465 ( 0.142493)
82 P 190 0.813200 1.100745 ( 1.000000)
83 P 191 0.289000 0.302039 ( 1.000000)
84 P 192 0.100700 0.080859 ( 1.000000)
85 D 193 1.848000 4.821009 ( 1.000000)
86 D 194 0.649000 0.772392 ( 1.000000)
87 D 195 0.228000 0.123821 ( 1.000000)
88 F 196 1.419000 3.235302 ( 1.000000)
89 F 197 0.485000 0.288984 ( 1.000000)
90 G 198 1.011000 1.146835 ( 1.000000)
C
91 S 199 33980.000000 0.163451 ( 0.000091)
91 S 200 5089.000000 0.304421 ( 0.000704)
91 S 201 1157.000000 0.525784 ( 0.003693)
91 S 202 326.600000 0.846898 ( 0.015360)
91 S 203 106.100000 1.255764 ( 0.052929)
91 S 204 38.110000 1.618645 ( 0.147043)
91 S 205 14.750000 1.650895 ( 0.305631)
91 S 206 6.035000 1.103530 ( 0.399345)
91 S 207 2.530000 0.312486 ( 0.217051)
92 S 208 33980.000000 -0.099372 ( -0.000019)
92 S 209 5089.000000 -0.190127 ( -0.000151)
92 S 210 1157.000000 -0.325433 ( -0.000785)
92 S 211 326.600000 -0.533661 ( -0.003324)
92 S 212 106.100000 -0.795298 ( -0.011512)
92 S 213 38.110000 -1.094938 ( -0.034160)
92 S 214 14.750000 -1.213813 ( -0.077173)
92 S 215 6.035000 -1.138506 ( -0.141493)
92 S 216 2.530000 -0.494749 ( -0.118019)
93 S 217 0.735500 0.566040 ( 1.000000)
94 S 218 0.290500 0.282013 ( 1.000000)
95 S 219 0.111100 0.137150 ( 1.000000)
96 P 220 34.510000 3.778019 ( 0.005378)
96 P 221 7.915000 4.028727 ( 0.036132)
96 P 222 2.368000 3.515465 ( 0.142493)
97 P 223 0.813200 1.100745 ( 1.000000)
98 P 224 0.289000 0.302039 ( 1.000000)
99 P 225 0.100700 0.080859 ( 1.000000)
100 D 226 1.848000 4.821009 ( 1.000000)
101 D 227 0.649000 0.772392 ( 1.000000)
102 D 228 0.228000 0.123821 ( 1.000000)
103 F 229 1.419000 3.235302 ( 1.000000)
104 F 230 0.485000 0.288984 ( 1.000000)
105 G 231 1.011000 1.146835 ( 1.000000)
C
106 S 232 33980.000000 0.163451 ( 0.000091)
106 S 233 5089.000000 0.304421 ( 0.000704)
106 S 234 1157.000000 0.525784 ( 0.003693)
106 S 235 326.600000 0.846898 ( 0.015360)
106 S 236 106.100000 1.255764 ( 0.052929)
106 S 237 38.110000 1.618645 ( 0.147043)
106 S 238 14.750000 1.650895 ( 0.305631)
106 S 239 6.035000 1.103530 ( 0.399345)
106 S 240 2.530000 0.312486 ( 0.217051)
107 S 241 33980.000000 -0.099372 ( -0.000019)
107 S 242 5089.000000 -0.190127 ( -0.000151)
107 S 243 1157.000000 -0.325433 ( -0.000785)
107 S 244 326.600000 -0.533661 ( -0.003324)
107 S 245 106.100000 -0.795298 ( -0.011512)
107 S 246 38.110000 -1.094938 ( -0.034160)
107 S 247 14.750000 -1.213813 ( -0.077173)
107 S 248 6.035000 -1.138506 ( -0.141493)
107 S 249 2.530000 -0.494749 ( -0.118019)
108 S 250 0.735500 0.566040 ( 1.000000)
109 S 251 0.290500 0.282013 ( 1.000000)
110 S 252 0.111100 0.137150 ( 1.000000)
111 P 253 34.510000 3.778019 ( 0.005378)
111 P 254 7.915000 4.028727 ( 0.036132)
111 P 255 2.368000 3.515465 ( 0.142493)
112 P 256 0.813200 1.100745 ( 1.000000)
113 P 257 0.289000 0.302039 ( 1.000000)
114 P 258 0.100700 0.080859 ( 1.000000)
115 D 259 1.848000 4.821009 ( 1.000000)
116 D 260 0.649000 0.772392 ( 1.000000)
117 D 261 0.228000 0.123821 ( 1.000000)
118 F 262 1.419000 3.235302 ( 1.000000)
119 F 263 0.485000 0.288984 ( 1.000000)
120 G 264 1.011000 1.146835 ( 1.000000)
H
121 S 265 82.640000 0.448332 ( 0.002006)
121 S 266 12.410000 0.827209 ( 0.015343)
121 S 267 2.824000 1.342536 ( 0.075579)
122 S 268 0.797700 0.601575 ( 1.000000)
123 S 269 0.258100 0.258078 ( 1.000000)
124 S 270 0.089890 0.117002 ( 1.000000)
125 P 271 2.292000 4.019836 ( 1.000000)
126 P 272 0.838000 1.142865 ( 1.000000)
127 P 273 0.292000 0.305963 ( 1.000000)
128 D 274 2.062000 5.840024 ( 1.000000)
129 D 275 0.662000 0.799670 ( 1.000000)
H
130 S 276 82.640000 0.448332 ( 0.002006)
130 S 277 12.410000 0.827209 ( 0.015343)
130 S 278 2.824000 1.342536 ( 0.075579)
131 S 279 0.797700 0.601575 ( 1.000000)
132 S 280 0.258100 0.258078 ( 1.000000)
133 S 281 0.089890 0.117002 ( 1.000000)
134 P 282 2.292000 4.019836 ( 1.000000)
135 P 283 0.838000 1.142865 ( 1.000000)
136 P 284 0.292000 0.305963 ( 1.000000)
137 D 285 2.062000 5.840024 ( 1.000000)
138 D 286 0.662000 0.799670 ( 1.000000)
H
139 S 287 82.640000 0.448332 ( 0.002006)
139 S 288 12.410000 0.827209 ( 0.015343)
139 S 289 2.824000 1.342536 ( 0.075579)
140 S 290 0.797700 0.601575 ( 1.000000)
141 S 291 0.258100 0.258078 ( 1.000000)
142 S 292 0.089890 0.117002 ( 1.000000)
143 P 293 2.292000 4.019836 ( 1.000000)
144 P 294 0.838000 1.142865 ( 1.000000)
145 P 295 0.292000 0.305963 ( 1.000000)
146 D 296 2.062000 5.840024 ( 1.000000)
147 D 297 0.662000 0.799670 ( 1.000000)
H
148 S 298 82.640000 0.448332 ( 0.002006)
148 S 299 12.410000 0.827209 ( 0.015343)
148 S 300 2.824000 1.342536 ( 0.075579)
149 S 301 0.797700 0.601575 ( 1.000000)
150 S 302 0.258100 0.258078 ( 1.000000)
151 S 303 0.089890 0.117002 ( 1.000000)
152 P 304 2.292000 4.019836 ( 1.000000)
153 P 305 0.838000 1.142865 ( 1.000000)
154 P 306 0.292000 0.305963 ( 1.000000)
155 D 307 2.062000 5.840024 ( 1.000000)
156 D 308 0.662000 0.799670 ( 1.000000)
H
157 S 309 82.640000 0.448332 ( 0.002006)
157 S 310 12.410000 0.827209 ( 0.015343)
157 S 311 2.824000 1.342536 ( 0.075579)
158 S 312 0.797700 0.601575 ( 1.000000)
159 S 313 0.258100 0.258078 ( 1.000000)
160 S 314 0.089890 0.117002 ( 1.000000)
161 P 315 2.292000 4.019836 ( 1.000000)
162 P 316 0.838000 1.142865 ( 1.000000)
163 P 317 0.292000 0.305963 ( 1.000000)
164 D 318 2.062000 5.840024 ( 1.000000)
165 D 319 0.662000 0.799670 ( 1.000000)
H
166 S 320 82.640000 0.448332 ( 0.002006)
166 S 321 12.410000 0.827209 ( 0.015343)
166 S 322 2.824000 1.342536 ( 0.075579)
167 S 323 0.797700 0.601575 ( 1.000000)
168 S 324 0.258100 0.258078 ( 1.000000)
169 S 325 0.089890 0.117002 ( 1.000000)
170 P 326 2.292000 4.019836 ( 1.000000)
171 P 327 0.838000 1.142865 ( 1.000000)
172 P 328 0.292000 0.305963 ( 1.000000)
173 D 329 2.062000 5.840024 ( 1.000000)
174 D 330 0.662000 0.799670 ( 1.000000)
H
175 S 331 82.640000 0.448332 ( 0.002006)
175 S 332 12.410000 0.827209 ( 0.015343)
175 S 333 2.824000 1.342536 ( 0.075579)
176 S 334 0.797700 0.601575 ( 1.000000)
177 S 335 0.258100 0.258078 ( 1.000000)
178 S 336 0.089890 0.117002 ( 1.000000)
179 P 337 2.292000 4.019836 ( 1.000000)
180 P 338 0.838000 1.142865 ( 1.000000)
181 P 339 0.292000 0.305963 ( 1.000000)
182 D 340 2.062000 5.840024 ( 1.000000)
183 D 341 0.662000 0.799670 ( 1.000000)
H
184 S 342 82.640000 0.448332 ( 0.002006)
184 S 343 12.410000 0.827209 ( 0.015343)
184 S 344 2.824000 1.342536 ( 0.075579)
185 S 345 0.797700 0.601575 ( 1.000000)
186 S 346 0.258100 0.258078 ( 1.000000)
187 S 347 0.089890 0.117002 ( 1.000000)
188 P 348 2.292000 4.019836 ( 1.000000)
189 P 349 0.838000 1.142865 ( 1.000000)
190 P 350 0.292000 0.305963 ( 1.000000)
191 D 351 2.062000 5.840024 ( 1.000000)
192 D 352 0.662000 0.799670 ( 1.000000)
H
193 S 353 82.640000 0.448332 ( 0.002006)
193 S 354 12.410000 0.827209 ( 0.015343)
193 S 355 2.824000 1.342536 ( 0.075579)
194 S 356 0.797700 0.601575 ( 1.000000)
195 S 357 0.258100 0.258078 ( 1.000000)
196 S 358 0.089890 0.117002 ( 1.000000)
197 P 359 2.292000 4.019836 ( 1.000000)
198 P 360 0.838000 1.142865 ( 1.000000)
199 P 361 0.292000 0.305963 ( 1.000000)
200 D 362 2.062000 5.840024 ( 1.000000)
201 D 363 0.662000 0.799670 ( 1.000000)
H
202 S 364 82.640000 0.448332 ( 0.002006)
202 S 365 12.410000 0.827209 ( 0.015343)
202 S 366 2.824000 1.342536 ( 0.075579)
203 S 367 0.797700 0.601575 ( 1.000000)
204 S 368 0.258100 0.258078 ( 1.000000)
205 S 369 0.089890 0.117002 ( 1.000000)
206 P 370 2.292000 4.019836 ( 1.000000)
207 P 371 0.838000 1.142865 ( 1.000000)
208 P 372 0.292000 0.305963 ( 1.000000)
209 D 373 2.062000 5.840024 ( 1.000000)
210 D 374 0.662000 0.799670 ( 1.000000)
H
211 S 375 82.640000 0.448332 ( 0.002006)
211 S 376 12.410000 0.827209 ( 0.015343)
211 S 377 2.824000 1.342536 ( 0.075579)
212 S 378 0.797700 0.601575 ( 1.000000)
213 S 379 0.258100 0.258078 ( 1.000000)
214 S 380 0.089890 0.117002 ( 1.000000)
215 P 381 2.292000 4.019836 ( 1.000000)
216 P 382 0.838000 1.142865 ( 1.000000)
217 P 383 0.292000 0.305963 ( 1.000000)
218 D 384 2.062000 5.840024 ( 1.000000)
219 D 385 0.662000 0.799670 ( 1.000000)
H
220 S 386 82.640000 0.448332 ( 0.002006)
220 S 387 12.410000 0.827209 ( 0.015343)
220 S 388 2.824000 1.342536 ( 0.075579)
221 S 389 0.797700 0.601575 ( 1.000000)
222 S 390 0.258100 0.258078 ( 1.000000)
223 S 391 0.089890 0.117002 ( 1.000000)
224 P 392 2.292000 4.019836 ( 1.000000)
225 P 393 0.838000 1.142865 ( 1.000000)
226 P 394 0.292000 0.305963 ( 1.000000)
227 D 395 2.062000 5.840024 ( 1.000000)
228 D 396 0.662000 0.799670 ( 1.000000)
TOTAL NUMBER OF SHELLS = 228
TOTAL NUMBER OF BASIS FUNCTIONS = 860
NUMBER OF ELECTRONS = 64
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 32
NUMBER OF OCCUPIED ORBITALS (BETA ) = 32
TOTAL NUMBER OF ATOMS = 20
THE NUCLEAR REPULSION ENERGY IS 419.2886576528
TOTAL NUMBER OF CONTAMINANTS DROPPED= 144
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 4 LOCAL =NONE UNITS =ANGS
MULT = 1 ICHARG= 0 MAXIT = 30
NPRINT= -5 IREST = 0 COORD =UNIQUE
ECP =NONE NORMF = 0 NORMP = 0
ITOL = 20 ICUT = 10 NZVAR = 0
NOSYM = 0 INTTYP=POPLE GEOM =INPUT
PLTORB= F MOLPLT= F RPAC = F
AIMPAC= F FRIEND= CITYP =NONE
DFTTYP=NONE
$SYSTEM OPTIONS
---------------
KDIAG = 0 MEMORY=375000000 TIMLIM= 4320000.0 SEC.
COREFL= F PTIME = F XDR = F
BALTYP=LOOP
PC GAMESS IS RUNNING IN SMP MODE USING 4 WORKING THREADS IF POSSIBLE.
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
SOSCF IN EFFECT
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
ATTENTION! AO INTEGRALS WILL BE PACKED.
THRESHOLD FOR PACKING PKTHR = 0.10000000D-02
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0 CUTTRF = 1.0E-09
MPTRAN = 0 DIRTRF = T
AOINTS =DUP IREST = 0
-----------------------
MP4 CONTROL INFORMATION
-----------------------
NCORE = 8 CUTOFF = 1.00E-13
TYPE = MP4(SDTQ) NWORD = 0
NUMBER OF CORE ORBITALS = 8
NUMBER OF OCC. -A- ORBITALS = 32
NUMBER OF OCC. -B- ORBITALS = 32
NUMBER OF MOLECULAR ORBITALS = 716
NUMBER OF BASIS FUNCTIONS = 860
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 860
..... DONE SETTING UP THE RUN .....
CPU TIME: STEP = 0.28 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.30 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 92.86%, TOTAL = 100.00%
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 1.37 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 1.37 , TOTAL = 1.7 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F SYMDEN= F
TOLZ = 1.0E-08 TOLE = 1.0E-05
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 4511852 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
32 ORBITALS ARE OCCUPIED ( 8 CORE ORBITALS).
9=A 10=A 11=A 12=A 13=A 14=A 15=A
16=A 17=A 18=A 19=A 20=A 21=A 22=A
23=A 24=A 25=A 26=A 27=A 28=A 29=A
30=A 31=A 32=A 33=A 34=A 35=A 36=A
37=A 38=A 39=A 40=A 41=A 42=A
...... END OF INITIAL ORBITAL SELECTION ......
CPU TIME: STEP = 13.51 , TOTAL = 15.3 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 13.51 , TOTAL = 15.2 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 99.97%, TOTAL = 100.00%
CPU TIME: STEP = 0.00 , TOTAL = 15.3 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 15.2 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.00%
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED
1 0 0 -382.683107797 -382.683107797 1.225510110 0.000000000 -1 531998340
---------------START SECOND ORDER SCF---------------
2 1 0 -383.984986206 -1.301878409 0.106802652 0.025878452 -1 525019901
3 2 0 -384.059093441 -0.074107234 0.027337914 0.009131132 -1 556991446
4 3 0 -384.075278209 -0.016184769 0.010267699 0.002018162 -1 574116590
5 4 0 -384.075857594 -0.000579384 0.005561187 0.000745588 -1 592123313
6 5 0 -384.075944894 -0.000087301 0.000783607 0.000344617 -1 605774597
7 6 0 -384.075952605 -0.000007710 0.000286692 0.000074640 -1 630292769
8 7 0 -384.075953250 -0.000000646 0.000066393 0.000025017 -1 646739283
9 8 0 -384.075953309 -0.000000059 0.000021225 0.000005400 -1 671242388
10 9 0 -384.075953311 -0.000000001 0.000006205 0.000002157 -1 687535058
11 10 0 -384.075953308 0.000000003 0.000002059 0.000000913 -1 707549814
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 11444.9 SECONDS ( 1040.4 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 1380.1, LAST ITERATION= 562.3
TIME TO SOLVE SCF EQUATIONS= 8.8 SECONDS ( 0.8 SEC/ITER)
FINAL ENERGY IS -384.0759533077 AFTER 11 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 11461.16 , TOTAL = 11476.4 SECONDS ( 191.3 MIN)
WALL CLOCK TIME: STEP = 11462.50 , TOTAL = 11477.7 SECONDS ( 191.3 MIN)
CPU UTILIZATION: STEP = 99.99%, TOTAL = 99.99%
-------------------------- -------------------------------------
RHF-MP4 ENERGY CALCULATION PROGRAM WRITTEN BY ALEX A. GRANOVSKY
-------------------------- -------------------------------------
NCORE= 8 NOCC= 32 NAOS= 860
RESULTS OF MOLLER-PLESSET 4TH ORDER CORRECTION ARE
E(RHF) = -384.0759533077
E(D,2,SP) = -1.0402650689
E(D,2,TP) = -0.5612322025
E(D,2,TOTAL) = -1.6014972713
E(MP2) = -385.6774505791
E(D,3,SP) = -0.0758720516
E(D,3,TP) = 0.0370390706
E(D,3,TOTAL) = -0.0388329810
E(D,2+3) = -1.6403302524
E(MP3) = -385.7162835601
E(S,4) = -0.0127280655
E(D,4,SP) = -0.0217138487
E(D,4,TP) = -0.0099744415
E(D,4,TOTAL) = -0.0316882902
E(D,2+3+4) = -1.6720185425
E(T,4) = -0.0742401913
E(R+Q,4) = 0.0385467978
E(SDTQ,4) = -0.0801097492
E(SDTQ,2+3+4)= -1.7204400016
E(MP4-SDTQ) = -385.7963933093
..... DONE WITH MP4 ENERGY .....
CPU TIME: STEP = 634715.37 , TOTAL = 646191.8 SECONDS (10769.9 MIN)
WALL CLOCK TIME: STEP = 657837.32 , TOTAL = 669315.0 SECONDS (11155.3 MIN)
CPU UTILIZATION: STEP = 96.49%, TOTAL = 96.55%
374041423 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY 16:56:51 LT 2-APR-2006
P.S. The job ran on dual dual-core AMD Opteron 875 (2.2 GHz) system under SLES Linux.