Distributed Data Interface kickoff program.
Initiating 1 compute processes on 1 nodes to run the following command:
E:\WinGAMESS/gamess.06.exe dft
******************************************************
* GAMESS VERSION = 22 FEB 2006 (R2) *
* 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) *
******************* WINDOWS VERSION ******************
SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
CONTRIBUTIONS TO THE CODE:
IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ROB BELL,
PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN,
CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER,
MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, TAKESHI NAGATA,
HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER,
LYUDMILA SLIPCHENKO, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB.
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO
NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI
UNIVERSITY OF SOUTHERN DENMARK: FRANK JENSEN
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, PIOTR PIECUCH
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
OLIVIER QUINET, BENOIT CHAMPAGNE
UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE
UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
EXECUTION OF GAMESS BEGUN Mon Jun 12 22:58:07 2006
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL RUNTYP=GRADIENT SCFTYP=RHF PP=READ MAXIT=100 nprint=-5 $END
INPUT CARD> $SYSTEM MWORDS=20 TIMLIM=100000 $END
INPUT CARD> $STATPT NSTEP=100 $END
INPUT CARD> $scf dirscf=.t. $end
INPUT CARD> $dft dfttyp=b3lyp $end
INPUT CARD> $DATA
INPUT CARD> rui
INPUT CARD>C1
INPUT CARD>Ta 73 -0.181450 0.433400 -1.596000
INPUT CARD> S 1
INPUT CARD> 1 5.274000000 1.000000000
INPUT CARD> S 1
INPUT CARD> 1 3.202500000 1.000000000
INPUT CARD> S 1
INPUT CARD> 1 1.379700000 1.000000000
INPUT CARD> S 1
INPUT CARD> 1 0.5454000000 1.000000000
INPUT CARD> S 1
INPUT CARD> 1 0.6560000000E-01 1.000000000
INPUT CARD> P 1
INPUT CARD> 1 2.635200000 1.000000000
INPUT CARD> P 1
INPUT CARD> 1 1.875100000 1.000000000
INPUT CARD> P 1
INPUT CARD> 1 0.7722000000 1.000000000
INPUT CARD> P 1
INPUT CARD> 1 0.3749000000 1.000000000
INPUT CARD> P 1
INPUT CARD> 1 0.1585000000 1.000000000
INPUT CARD> D 1
INPUT CARD> 1 0.9357000000 1.000000000
INPUT CARD> D 1
INPUT CARD> 1 0.3664000000 1.000000000
INPUT CARD> D 1
INPUT CARD> 1 0.1505000000 1.000000000
INPUT CARD> D 1
INPUT CARD> 1 0.6150000000E-01 1.000000000
INPUT CARD>
INPUT CARD>Ta 73 -0.914150 -0.351900 1.113700
INPUT CARD> S 1
INPUT CARD> 1 5.274000000 1.000000000
INPUT CARD> S 1
INPUT CARD> 1 3.202500000 1.000000000
INPUT CARD> S 1
INPUT CARD> 1 1.379700000 1.000000000
INPUT CARD> S 1
INPUT CARD> 1 0.5454000000 1.000000000
INPUT CARD> S 1
INPUT CARD> 1 0.6560000000E-01 1.000000000
INPUT CARD> P 1
..... DONE SETTING UP THE RUN .....
20000000 WORDS OF MEMORY AVAILABLE
GRID-BASED DFT OPTIONS
----------------------
DFTTYP=B3LYP QOP = 0.000 PFTYP =NONE
NRAD = 96 NTHE = 12 NPHI = 24
NRAD0 = 24 NTHE0 = 8 NPHI0 = 16
SWOFF= 5.00E-03 (PURE SCF -> DFT)
SWITCH= 3.00E-04 (COARSE -> TIGHT GRID)
THRESH= 0.00E+00 GTHRE= 1.00E+00
RUN TITLE
---------
rui
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
TA 73.0 -0.3428907805 0.8190072431 -3.0160026764
TA 73.0 -1.7274930117 -0.6649945751 2.1045878325
SI 14.0 2.7169535388 -1.5764094190 -8.0513665433
P 15.0 3.0557814084 3.9056856714 -5.8898979585
P 15.0 0.6350424182 -1.8082787977 6.5454439037
SI 14.0 3.9817471424 2.4643916606 1.6245974316
SI 14.0 -2.8382739473 2.3693384434 7.8291347671
SI 14.0 -3.3749561278 -5.9242909715 5.3452789289
SI 14.0 -2.1655314956 6.1503021996 -6.5454439037
N 7.0 -4.2092701514 -3.5024181456 3.3005954102
N 7.0 -2.9637517528 -0.7381269708 -1.3878147654
C 6.0 0.1747051676 0.7402056694 8.7847691991
H 1.0 1.5848186996 1.9091901654 8.7229751593
H 1.0 0.0344874993 0.0776677381 10.4898689578
N 7.0 1.4224912373 -1.9367801648 -5.0525603734
H 1.0 -5.8785596026 -3.7027007545 2.3971155257
N 7.0 -2.4988791599 3.1403466464 -5.2643986566
N 7.0 -2.8435651800 2.2308215285 4.5387438773
H 1.0 -5.1068484215 1.1368553748 8.9046836514
N 7.0 1.1688900097 1.4707737362 0.3051907470
H 1.0 5.6666117153 4.6687324588 -5.9707687822
C 6.0 1.3179893901 6.8032025284 -6.5297591780
H 1.0 1.8250028726 7.4816141580 -8.1575691438
H 1.0 1.7070839710 8.0534452419 -5.2481470131
H 1.0 -5.6126600383 -6.9762787522 6.6522814521
H 1.0 -2.8495650600 4.9819885564 8.8272256729
H 1.0 -4.2121085198 2.3751115563 -5.6139356034
H 1.0 -3.9028718694 3.6047789332 3.7431144344
H 1.0 4.7963740007 4.9946043671 0.7547357725
H 1.0 -3.1111428210 6.2695552478 -9.1748634450
H 1.0 5.2771883221 -2.6916690051 -8.2051543339
C 6.0 2.7925425784 1.9107019462 -8.7545335833
H 1.0 4.2160731649 2.2631358429 -9.8530313000
H 1.0 1.2645101447 2.3657479640 -9.6580115780
C 6.0 -1.2355973371 -4.4752490841 7.7675296999
H 1.0 -2.2498132747 -3.8901899183 9.1806667936
H 1.0 -0.0943918131 -5.7612076188 8.3964305086
H 1.0 3.1965659945 -2.6998345111 6.7666533381
H 1.0 1.3721697239 -3.7354345880 -4.4159891669
H 1.0 6.0178305182 0.5952901423 1.1967237838
H 1.0 -3.4543227295 8.0790510290 -4.9830090084
H 1.0 1.1801168718 -2.8873369031 -9.9857543150
H 1.0 -2.0838556487 -8.0308384499 4.0346424626
H 1.0 0.7440796077 -3.1278744549 1.6355578424
H 1.0 3.4858830433 2.6800093958 4.3686685384
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
TA TA SI P
1 TA 0.0000000 2.9147932 * 3.3658151 2.8662572 *
2 TA 2.9147932 * 0.0000000 5.8861828 5.4912852
3 SI 3.3658151 5.8861828 0.0000000 3.1234961
4 P 2.8662572 * 5.4912852 3.1234961 0.0000000
5 P 5.2726942 2.7297482 * 7.8034357 7.3543663
6 SI 3.4678254 3.4546348 5.5890752 4.0785247
7 SI 5.9458303 3.4785686 9.1445105 7.9431622
8 SI 5.9063512 3.3832769 8.1205098 8.6015646
9 SI 3.5182002 5.8320806 4.9019221 3.0274374
10 N 4.5374602 2.0928023 * 7.1104790 7.3349034
11 N 1.8288855 * 1.9608541 * 4.6548367 4.6756195
12 C 6.2508430 3.7499879 9.0933101 8.0890887
13 H 6.3215790 4.1465651 9.0859853 7.8433599
14 H 7.1605439 4.5512031 9.9523176 9.0438033
15 N 2.0398053 * 4.1923601 1.7389201 * 3.2406729
16 H 4.7446671 2.7263973 * 7.2475019 7.6022088
17 N 2.0557829 * 4.4076882 4.0028993 2.9855750 *
18 N 4.2768781 2.0871655 * 7.5567782 6.4020394
19 H 6.7953258 4.1298889 9.9856367 9.0607538
20 N 1.9615714 * 2.1291327 * 4.7776787 3.6612136
21 H 4.0875354 6.4449534 3.8170948 1.4400249 *
22 C 3.7759532 6.2523782 4.5672100 1.8197041 *
23 H 4.5988456 7.1839457 4.8168109 2.3334504 *
24 H 4.1506512 6.3029925 5.3342531 2.3328699 *
25 H 7.1392399 4.6013582 9.3880625 9.9122300
26 H 6.7742106 4.6837814 10.0248798 8.4108437
27 H 2.6000629 * 4.5825394 4.4137154 3.9330736
28 H 4.3029515 2.6799580 * 7.6644266 6.2904982
29 H 4.0323904 4.6258084 5.9175564 3.6802200
30 H 4.5920652 7.0447881 5.2060961 3.9033712
31 H 4.4538190 6.6823952 1.4800187 * 3.8821616
32 C 3.5083085 6.3718182 1.8828676 * 1.8525279 *
33 H 4.4152103 7.2341565 2.3804428 * 2.3517552 *
34 H 3.7077327 6.6199255 2.3802099 * 2.3534257 *
35 C 6.3745686 3.6212474 8.7636515 8.7783046
36 H 6.9917841 4.1243790 9.5686796 9.4075591
37 H 6.9723919 4.3709429 9.1034826 9.2790533
38 H 5.8115700 3.7464025 7.8679568 7.5552170
39 H 2.6797661 * 4.1517129 2.3478899 * 4.2133169
40 H 4.0389742 4.1802515 5.3218302 4.4259172
41 H 4.3074625 6.0259861 6.2775542 4.1201430
42 H 4.2543342 6.6846079 1.4800184 * 4.3133404
43 H 6.0581510 4.0338360 7.6827176 8.6531885
44 H 3.2790375 1.8630074 * 5.2953638 5.5864533
45 H 4.5106333 3.4899391 6.9595485 5.4719450
P SI SI SI
1 TA 5.2726942 3.4678254 5.9458303 5.9063512
2 TA 2.7297482 * 3.4546348 3.4785686 3.3832769
3 SI 7.8034357 5.5890752 9.1445105 8.1205098
4 P 7.3543663 4.0785247 7.9431622 8.6015646
5 P 0.0000000 3.8767742 2.9541305 * 3.1065022
6 SI 3.8767742 0.0000000 4.8792899 6.2239557
7 SI 2.9541305 * 4.8792899 0.0000000 4.5901927
8 SI 3.1065022 6.2239557 4.5901927 0.0000000
9 SI 8.2414760 5.7513691 7.8734885 8.9905299
10 N 3.2130479 5.4354658 3.9904605 1.7344004 *
11 N 4.6445106 4.3499113 5.1475714 4.5026714
12 C 1.8117086 * 4.3872096 1.8817705 * 4.3907589
13 H 2.3345830 * 3.9755436 2.4002978 * 5.2217656
14 H 2.3353420 * 5.2883410 2.4008568 * 4.5556789
15 N 6.1519055 4.4433417 7.5328311 6.4166054
16 H 4.2076904 6.1679340 4.6017075 2.3603418 *
17 N 6.9759681 5.0178087 6.9431253 7.3990339
18 N 3.0140761 3.9291791 1.7427444 * 4.3456613
19 H 3.6359190 6.2020968 1.4800181 * 4.2836760
20 N 3.7410226 1.7261463 * 4.5359633 5.3112107
21 H 7.9186552 4.2790607 8.6639363 9.4959679
22 C 8.2928164 5.0871088 8.2509494 9.5403094
23 H 9.2249530 5.9285532 9.2182649 10.4381439
24 H 8.1550259 4.8397658 7.9197284 9.6627377
25 H 4.2910181 7.6035334 5.1962609 1.4800183 *
26 H 4.2154124 5.4194306 1.4800184 * 6.0647250
27 H 7.2720226 5.7858122 7.1508197 7.2881615
28 H 4.0212914 4.3622894 2.3280939 * 5.1209705
29 H 5.2152344 1.4800183 * 5.6803916 7.6147484
30 H 9.5605997 7.1275424 9.2329239 10.0347693
31 H 8.1964422 5.9137102 9.8797967 8.6779211
32 C 8.4100057 5.5360930 9.2709453 9.1385382
33 H 9.1397687 6.0758991 10.0743187 9.9795354
34 H 8.8606886 6.1414291 9.5050772 9.3971528
35 C 1.8411656 * 5.6280908 3.7201103 1.8742049 *
36 H 2.3428360 * 6.1781809 3.4030097 2.3732708 *
37 H 2.3418035 * 6.0366372 4.5508164 2.3723568 *
38 H 1.4400242 * 3.8787819 4.2083625 3.9459143
39 H 5.9024095 4.7841963 7.5755406 5.8595157
40 H 4.2122096 1.4800182 * 5.9297778 6.4364116
41 H 8.3231932 6.0446775 7.4298325 9.2078882
42 H 8.7712943 6.9257638 10.0564616 8.6145824
43 H 3.8312133 6.5402050 5.8719840 1.4800181 *
44 H 2.6910213 * 3.4194864 4.7747215 3.2855231
45 H 3.0403696 1.4800226 * 3.8183835 5.8463637
SI N N C
1 TA 3.5182002 4.5374602 1.8288855 * 6.2508430
2 TA 5.8320806 2.0928023 * 1.9608541 * 3.7499879
3 SI 4.9019221 7.1104790 4.6548367 9.0933101
4 P 3.0274374 7.3349034 4.6756195 8.0890887
5 P 8.2414760 3.2130479 4.6445106 1.8117086 *
6 SI 5.7513691 5.4354658 4.3499113 4.3872096
7 SI 7.8734885 3.9904605 5.1475714 1.8817705 *
8 SI 8.9905299 1.7344004 * 4.5026714 4.3907589
9 SI 0.0000000 7.3762140 4.5732902 8.6914248
10 N 7.3762140 0.0000000 2.9545825 * 4.3410361
11 N 4.5732902 2.9545825 * 0.0000000 5.6875316
12 C 8.6914248 4.3410361 5.6875316 0.0000000
13 H 8.6172543 5.0828342 6.0318281 0.9698194 *
14 H 9.6408900 4.8068449 6.4969160 0.9708611 *
15 N 4.7479766 5.3950956 3.0904249 7.4873422
16 H 7.3102656 1.0100102 * 2.9752047 * 5.2167202
17 N 1.7400222 * 5.8067622 2.9122335 * 7.6737607
18 N 6.2317508 3.1868686 3.5082974 2.8673704 *
19 H 8.7353114 3.8790645 5.6511558 2.8034669 *
20 N 4.7315533 4.1878518 2.6365689 * 4.5344465
21 H 4.2290423 8.3713589 5.9097697 8.5870364
22 C 1.8755166 * 8.0843371 5.3351080 8.7370643
23 H 2.3839834 * 8.9859057 6.1786036 9.6886111
24 H 2.3843580 * 8.2256382 5.6503299 8.4129929
25 H 10.0176730 2.6601888 * 5.5645296 5.2274900
26 H 8.1663525 5.4063581 6.1956648 2.7568426 *
27 H 2.3252659 * 5.6504194 2.8551428 * 8.0120957
28 H 5.6834837 3.7717367 3.5917538 3.7512172
29 H 5.3730749 6.6890688 5.2298747 5.3950436
30 H 1.4800180 * 8.4060005 5.5441883 10.0949338
31 H 6.1786780 7.9028771 5.7533405 9.5614378
32 C 3.6446749 7.9138698 5.1420065 9.4046318
33 H 4.3242257 8.8111733 6.0847872 10.1240277
34 H 3.1651751 8.0657991 5.1823826 9.8142940
35 C 9.4459003 2.8859637 * 5.3121840 2.9092574 *
36 H 9.8735051 3.2862324 5.8482589 2.7737969 *
37 H 10.1711295 3.6663197 6.0148629 3.4494724
38 H 8.9223889 4.3477670 5.5068301 2.6479128 *
39 H 5.6693063 5.0411583 3.2168540 7.4032880
40 H 6.6467429 5.9355450 4.9957993 5.0685554
41 H 1.4800188 * 7.5455272 5.0454965 8.4764254
42 H 5.4149087 7.5942173 5.1771635 10.1307038
43 H 9.3628437 2.6755027 * 4.8315042 5.4120118
44 H 6.7244914 2.7724195 * 2.8299699 * 4.3119814
45 H 6.7581398 5.2540286 4.9193151 3.0959665
H H N H
1 TA 6.3215790 7.1605439 2.0398053 * 4.7446671
2 TA 4.1465651 4.5512031 4.1923601 2.7263973 *
3 SI 9.0859853 9.9523176 1.7389201 * 7.2475019
4 P 7.8433599 9.0438033 3.2406729 7.6022088
5 P 2.3345830 * 2.3353420 * 6.1519055 4.2076904
6 SI 3.9755436 5.2883410 4.4433417 6.1679340
7 SI 2.4002978 * 2.4008568 * 7.5328311 4.6017075
8 SI 5.2217656 4.5556789 6.4166054 2.3603418 *
9 SI 8.6172543 9.6408900 4.7479766 7.3102656
10 N 5.0828342 4.8068449 5.3950956 1.0100102 *
11 N 6.0318281 6.4969160 3.0904249 2.9752047 *
12 C 0.9698194 * 0.9708611 * 7.4873422 5.2167202
13 H 0.0000000 1.5769051 * 7.5689592 5.9684962
14 H 1.5769051 * 0.0000000 8.3259556 5.6685720
15 N 7.5689592 8.3259556 0.0000000 5.5983224
16 H 5.9684962 5.6685720 5.5983224 0.0000000
17 N 7.7382825 8.5980295 3.3966106 5.7226632
18 N 3.2284940 3.6790246 5.9766877 3.7044089
19 H 3.5658823 2.9017074 * 8.3147231 4.3109367
20 N 4.4659644 5.4727081 3.3627220 4.7569336
21 H 8.2010902 9.5215340 4.1831273 8.7497400
22 C 8.4778830 9.7078852 4.6909208 8.2295725
23 H 9.4077889 10.6593601 5.2521807 9.1017740
24 H 8.0768307 9.3784744 5.2897573 8.4370006
25 H 6.1494638 5.1949876 7.7029964 2.8444669 *
26 H 2.8554356 * 3.1366646 8.5124915 5.9387022
27 H 8.1871854 8.8965437 3.7663247 5.3938142
28 H 4.0227490 4.5355772 6.1810137 4.0686234
29 H 4.8305132 6.2975349 5.1073655 7.3381209
30 H 10.0599012 11.0360567 5.4196421 8.2152988
31 H 9.4863500 10.3786086 2.6652571 * 8.1617082
32 C 9.2707552 10.3333821 2.9169508 * 8.0438002
33 H 9.9298922 11.0507557 3.6848339 8.9735561
34 H 9.7312763 10.7500552 3.3362050 8.0805835
35 C 3.7279284 2.8864811 * 7.0574068 3.7789065
36 H 3.6870667 2.5199027 * 7.8469401 4.0722423
37 H 4.1587199 3.2830986 7.4424700 4.5424813
38 H 2.7834941 * 2.9735615 * 6.3374009 5.3563745
39 H 7.5681485 8.1725554 1.0100097 * 5.2650488
40 H 4.6742376 5.8552661 4.3179721 6.7236288
41 H 8.3889889 9.4009628 5.8951634 7.4678298
42 H 10.2226720 10.9650183 2.6616461 * 7.5549240
43 H 6.1312396 5.5979150 6.0799972 3.1668528
44 H 4.6226698 4.9972337 3.6127684 3.5407354
45 H 2.5471074 * 3.9654203 5.6582854 6.0871210
N N H N
1 TA 2.0557829 * 4.2768781 6.7953258 1.9615714 *
2 TA 4.4076882 2.0871655 * 4.1298889 2.1291327 *
3 SI 4.0028993 7.5567782 9.9856367 4.7776787
4 P 2.9855750 * 6.4020394 9.0607538 3.6612136
5 P 6.9759681 3.0140761 3.6359190 3.7410226
6 SI 5.0178087 3.9291791 6.2020968 1.7261463 *
7 SI 6.9431253 1.7427444 * 1.4800181 * 4.5359633
8 SI 7.3990339 4.3456613 4.2836760 5.3112107
9 SI 1.7400222 * 6.2317508 8.7353114 4.7315533
10 N 5.8067622 3.1868686 3.8790645 4.1878518
11 N 2.9122335 * 3.5082974 5.6511558 2.6365689 *
12 C 7.6737607 2.8673704 * 2.8034669 * 4.5344465
13 H 7.7382825 3.2284940 3.5658823 4.4659644
14 H 8.5980295 3.6790246 2.9017074 * 5.4727081
15 N 3.3966106 5.9766877 8.3147231 3.3627220
16 H 5.7226632 3.7044089 4.3109367 4.7569336
17 N 0.0000000 5.2130714 7.6972714 3.6378898
18 N 5.2130714 0.0000000 2.6659529 * 3.1127338
19 H 7.6972714 2.6659529 * 0.0000000 5.6363631
20 N 3.6378898 3.1127338 5.6363631 0.0000000
21 H 4.4118965 7.2714495 9.8974635 4.4224818
22 C 2.8783612 * 6.7090194 9.3412609 4.5881092
23 H 3.5856589 7.6787743 10.3077833 5.5039265
24 H 3.4224691 6.4895901 9.0823144 4.5663053
25 H 8.4345111 5.2092554 4.4637005 6.6438130
26 H 7.5226692 2.6962104 * 2.3598207 * 5.3208421
27 H 1.0100101 * 5.4216948 7.7253380 4.2600914
28 H 4.8303821 1.0100101 * 3.0938547 3.4333804
29 H 5.1001534 4.7427357 7.0873745 2.6867467 *
30 H 2.6700413 * 7.5664204 10.0012746 6.0617574
31 H 5.3738901 8.4101648 10.7831778 5.4643802
32 C 3.4168714 7.6425253 10.2453850 4.8761434
33 H 4.3287745 8.4827415 11.1005854 5.6277854
34 H 3.0886429 7.8211315 10.4058107 5.2937704
35 C 8.0153207 4.0294685 3.6576608 5.2070409
36 H 8.5023222 4.0773020 3.0632919 5.7775285
37 H 8.7215969 4.9162882 4.5202491 5.7815029
38 H 7.6920609 4.2911718 4.9708325 4.2087374
39 H 4.1995870 6.1155098 8.2517249 3.7206643
40 H 5.8151201 5.0858420 7.1676549 2.6497743 *
41 H 2.6660690 * 5.9220252 8.2625047 5.1034333
42 H 4.4951787 8.4228432 10.7485357 5.9139388
43 H 7.6947501 5.4516287 5.7215391 5.6691112
44 H 5.2229762 3.7424209 5.4292005 2.5432407 *
45 H 6.0062264 3.3590299 5.2061950 2.5566743 *
H C H H
1 TA 4.0875354 3.7759532 4.5988456 4.1506512
2 TA 6.4449534 6.2523782 7.1839457 6.3029925
3 SI 3.8170948 4.5672100 4.8168109 5.3342531
4 P 1.4400249 * 1.8197041 * 2.3334504 * 2.3328699 *
5 P 7.9186552 8.2928164 9.2249530 8.1550259
6 SI 4.2790607 5.0871088 5.9285532 4.8397658
7 SI 8.6639363 8.2509494 9.2182649 7.9197284
8 SI 9.4959679 9.5403094 10.4381439 9.6627377
9 SI 4.2290423 1.8755166 * 2.3839834 * 2.3843580 *
10 N 8.3713589 8.0843371 8.9859057 8.2256382
11 N 5.9097697 5.3351080 6.1786036 5.6503299
12 C 8.5870364 8.7370643 9.6886111 8.4129929
13 H 8.2010902 8.4778830 9.4077889 8.0768307
14 H 9.5215340 9.7078852 10.6593601 9.3784744
15 N 4.1831273 4.6909208 5.2521807 5.2897573
16 H 8.7497400 8.2295725 9.1017740 8.4370006
17 N 4.4118965 2.8783612 * 3.5856589 3.4224691
18 N 7.2714495 6.7090194 7.6787743 6.4895901
19 H 9.8974635 9.3412609 10.3077833 9.0823144
20 N 4.4224818 4.5881092 5.5039265 4.5663053
21 H 0.0000000 2.5804621 * 2.7726241 * 2.7829050 *
22 C 2.5804621 * 0.0000000 0.9710179 * 0.9695693 *
23 H 2.7726241 * 0.9710179 * 0.0000000 1.5702957 *
24 H 2.7829050 * 0.9695693 * 1.5702957 * 0.0000000
25 H 10.8728819 10.7368773 11.6380644 10.8589886
26 H 9.0364517 8.4754690 9.4155336 7.9958842
27 H 5.3699665 3.7801448 4.3954583 4.3448679
28 H 7.2376774 6.3284652 7.2839219 6.0822018
29 H 3.5927947 4.3776123 5.1426512 3.9221575
30 H 5.0168077 2.7445159 * 2.7430330 * 3.4219678
31 H 4.0756832 5.5155094 5.6850371 6.1926631
32 C 2.5716246 * 2.9492074 * 3.0087607 3.7867157
33 H 2.5357984 * 3.3491207 3.1673071 4.1339437
34 H 3.2739780 2.8731852 * 2.8367833 * 3.8156827
35 C 9.4661177 9.7307732 10.6618727 9.6860456
36 H 10.1167140 10.2323690 11.1822613 10.1306437
37 H 9.8771926 10.3514748 11.2640360 10.3191523
38 H 7.8958996 8.7054298 9.5878316 8.5688652
39 H 5.0615906 5.6879498 6.2619058 6.2564405
40 H 4.3665697 5.8046963 6.5349439 5.6930957
41 H 5.1793826 2.7392368 * 3.2751772 2.7349339 *
42 H 5.1126007 5.4448576 5.5820872 6.3152673
43 H 9.4877378 9.8037552 10.6437711 10.0299065
44 H 6.3252645 6.8103296 7.6618393 6.9669693
45 H 5.6899367 6.2719496 7.1531095 5.9050367
H H H H
1 TA 7.1392399 6.7742106 2.6000629 * 4.3029515
2 TA 4.6013582 4.6837814 4.5825394 2.6799580 *
3 SI 9.3880625 10.0248798 4.4137154 7.6644266
4 P 9.9122300 8.4108437 3.9330736 6.2904982
5 P 4.2910181 4.2154124 7.2720226 4.0212914
6 SI 7.6035334 5.4194306 5.7858122 4.3622894
7 SI 5.1962609 1.4800184 * 7.1508197 2.3280939 *
8 SI 1.4800183 * 6.0647250 7.2881615 5.1209705
9 SI 10.0176730 8.1663525 2.3252659 * 5.6834837
10 N 2.6601888 * 5.4063581 5.6504194 3.7717367
11 N 5.5645296 6.1956648 2.8551428 * 3.5917538
12 C 5.2274900 2.7568426 * 8.0120957 3.7512172
13 H 6.1494638 2.8554356 * 8.1871854 4.0227490
14 H 5.1949876 3.1366646 8.8965437 4.5355772
15 N 7.7029964 8.5124915 3.7663247 6.1810137
16 H 2.8444669 * 5.9387022 5.3938142 4.0686234
17 N 8.4345111 7.5226692 1.0100101 * 4.8303821
18 N 5.2092554 2.6962104 * 5.4216948 1.0100101 *
19 H 4.4637005 2.3598207 * 7.7253380 3.0938547
20 N 6.6438130 5.3208421 4.2600914 3.4333804
21 H 10.8728819 9.0364517 5.3699665 7.2376774
22 C 10.7368773 8.4754690 3.7801448 6.3284652
23 H 11.6380644 9.4155336 4.3954583 7.2839219
24 H 10.8589886 7.9958842 4.3448679 6.0822018
25 H 0.0000000 6.5959611 8.1957603 5.8770943
26 H 6.5959611 0.0000000 7.7988496 2.8425414 *
27 H 8.1957603 7.7988496 0.0000000 4.9967923
28 H 5.8770943 2.8425414 * 4.9967923 0.0000000
29 H 8.9559412 5.8837666 6.0003771 4.9227395
30 H 11.0013929 9.5516342 2.8526053 * 6.9923925
31 H 10.0081685 10.7805642 5.8553274 8.6416425
32 C 10.4100854 9.9054354 4.0696507 7.5561189
33 H 11.2802435 10.6661369 4.9927170 8.4099644
34 H 10.5914082 10.1164841 3.6026048 7.6287322
35 C 2.7321953 * 5.1077857 8.1095559 4.9809362
36 H 2.7611399 * 4.7093854 8.5652347 4.9774778
37 H 3.1293011 5.8734581 8.8460590 5.8898064
38 H 5.1822509 5.2867976 8.0935151 5.2730052
39 H 7.1350194 8.6823660 4.4260865 6.4437140
40 H 7.8909551 6.6115056 6.5712757 5.6491119
41 H 10.1334522 7.4964100 3.0631654 5.1947187
42 H 9.7530324 10.9999243 4.6096854 8.4745416
43 H 2.3910727 * 7.3494477 7.5934320 6.2340000
44 H 4.7445063 6.0429226 5.4841202 4.4703601
45 H 7.1241149 4.2767129 6.6727640 3.9543464
H H H C
1 TA 4.0323904 4.5920652 4.4538190 3.5083085
2 TA 4.6258084 7.0447881 6.6823952 6.3718182
3 SI 5.9175564 5.2060961 1.4800187 * 1.8828676 *
4 P 3.6802200 3.9033712 3.8821616 1.8525279 *
5 P 5.2152344 9.5605997 8.1964422 8.4100057
6 SI 1.4800183 * 7.1275424 5.9137102 5.5360930
7 SI 5.6803916 9.2329239 9.8797967 9.2709453
8 SI 7.6147484 10.0347693 8.6779211 9.1385382
9 SI 5.3730749 1.4800180 * 6.1786780 3.6446749
10 N 6.6890688 8.4060005 7.9028771 7.9138698
11 N 5.2298747 5.5441883 5.7533405 5.1420065
12 C 5.3950436 10.0949338 9.5614378 9.4046318
13 H 4.8305132 10.0599012 9.4863500 9.2707552
14 H 6.2975349 11.0360567 10.3786086 10.3333821
15 N 5.1073655 5.4196421 2.6652571 * 2.9169508 *
16 H 7.3381209 8.2152988 8.1617082 8.0438002
17 N 5.1001534 2.6700413 * 5.3738901 3.4168714
18 N 4.7427357 7.5664204 8.4101648 7.6425253
19 H 7.0873745 10.0012746 10.7831778 10.2453850
20 N 2.6867467 * 6.0617574 5.4643802 4.8761434
21 H 3.5927947 5.0168077 4.0756832 2.5716246 *
22 C 4.3776123 2.7445159 * 5.5155094 2.9492074 *
23 H 5.1426512 2.7430330 * 5.6850371 3.0087607
24 H 3.9221575 3.4219678 6.1926631 3.7867157
25 H 8.9559412 11.0013929 10.0081685 10.4100854
26 H 5.8837666 9.5516342 10.7805642 9.9054354
27 H 6.0003771 2.8526053 * 5.8553274 4.0696507
28 H 4.9227395 6.9923925 8.6416425 7.5561189
29 H 0.0000000 6.7509260 6.2521259 5.3953247
30 H 6.7509260 0.0000000 6.5157166 3.8897149
31 H 6.2521259 6.5157166 0.0000000 2.7829441 *
32 C 5.3953247 3.8897149 2.7829441 * 0.0000000
33 H 5.8046280 4.4337160 2.8196536 * 0.9696148 *
34 H 5.9825180 3.1135902 3.5017721 0.9697413 *
35 C 7.0051972 10.6627991 9.1766746 9.6127616
36 H 7.4759213 11.1113085 10.0454371 10.3256993
37 H 7.4462324 11.3814994 9.3753806 10.0592149
38 H 5.2360993 10.2388496 7.9988792 8.5708342
39 H 5.6667731 6.3246489 2.9318707 * 3.8422526
40 H 2.4273768 * 7.9041663 5.2850997 5.5792529
41 H 5.5628970 2.4228975 * 7.5327395 5.0562396
42 H 7.3049549 5.3685059 2.3662459 * 2.7566528 *
43 H 7.9861510 10.3162100 8.0689436 8.9519605
44 H 4.8260153 7.8496740 5.7380719 6.2059983
45 H 2.3745408 * 8.1951234 7.2973663 6.9660912
H H C H
1 TA 4.4152103 3.7077327 6.3745686 6.9917841
2 TA 7.2341565 6.6199255 3.6212474 4.1243790
3 SI 2.3804428 * 2.3802099 * 8.7636515 9.5686796
4 P 2.3517552 * 2.3534257 * 8.7783046 9.4075591
5 P 9.1397687 8.8606886 1.8411656 * 2.3428360 *
6 SI 6.0758991 6.1414291 5.6280908 6.1781809
7 SI 10.0743187 9.5050772 3.7201103 3.4030097
8 SI 9.9795354 9.3971528 1.8742049 * 2.3732708 *
9 SI 4.3242257 3.1651751 9.4459003 9.8735051
10 N 8.8111733 8.0657991 2.8859637 * 3.2862324
11 N 6.0847872 5.1823826 5.3121840 5.8482589
12 C 10.1240277 9.8142940 2.9092574 * 2.7737969 *
13 H 9.9298922 9.7312763 3.7279284 3.6870667
14 H 11.0507557 10.7500552 2.8864811 * 2.5199027 *
15 N 3.6848339 3.3362050 7.0574068 7.8469401
16 H 8.9735561 8.0805835 3.7789065 4.0722423
17 N 4.3287745 3.0886429 8.0153207 8.5023222
18 N 8.4827415 7.8211315 4.0294685 4.0773020
19 H 11.1005854 10.4058107 3.6576608 3.0632919
20 N 5.6277854 5.2937704 5.2070409 5.7775285
21 H 2.5357984 * 3.2739780 9.4661177 10.1167140
22 C 3.3491207 2.8731852 * 9.7307732 10.2323690
23 H 3.1673071 2.8367833 * 10.6618727 11.1822613
24 H 4.1339437 3.8156827 9.6860456 10.1306437
25 H 11.2802435 10.5914082 2.7321953 * 2.7611399 *
26 H 10.6661369 10.1164841 5.1077857 4.7093854
27 H 4.9927170 3.6026048 8.1095559 8.5652347
28 H 8.4099644 7.6287322 4.9809362 4.9774778
29 H 5.8046280 5.9825180 7.0051972 7.4759213
30 H 4.4337160 3.1135902 10.6627991 11.1113085
31 H 2.8196536 * 3.5017721 9.1766746 10.0454371
32 C 0.9696148 * 0.9697413 * 9.6127616 10.3256993
33 H 0.0000000 1.5662472 * 10.3914394 11.1247201
34 H 1.5662472 * 0.0000000 9.9942975 10.6676546
35 C 10.3914394 9.9942975 0.0000000 0.9711354 *
36 H 11.1247201 10.6676546 0.9711354 * 0.0000000
37 H 10.7933098 10.5019608 0.9687783 * 1.5663625 *
38 H 9.1943597 9.1528175 2.5814914 * 3.2148315
39 H 4.5408237 4.2569939 6.6048848 7.4464051
40 H 5.9898827 6.3402823 5.8329179 6.5287866
41 H 5.7086664 4.6364161 9.5414845 9.8336353
42 H 3.1645514 2.7855761 * 9.5183710 10.3172172
43 H 9.7363220 9.2687527 2.7647273 * 3.4963393
44 H 6.9623602 6.6515590 3.4835629 4.3144399
45 H 7.5389412 7.5169440 4.8799886 5.2711223
H H H H
1 TA 6.9723919 5.8115700 2.6797661 * 4.0389742
2 TA 4.3709429 3.7464025 4.1517129 4.1802515
3 SI 9.1034826 7.8679568 2.3478899 * 5.3218302
4 P 9.2790533 7.5552170 4.2133169 4.4259172
5 P 2.3418035 * 1.4400242 * 5.9024095 4.2122096
6 SI 6.0366372 3.8787819 4.7841963 1.4800182 *
7 SI 4.5508164 4.2083625 7.5755406 5.9297778
8 SI 2.3723568 * 3.9459143 5.8595157 6.4364116
9 SI 10.1711295 8.9223889 5.6693063 6.6467429
10 N 3.6663197 4.3477670 5.0411583 5.9355450
11 N 6.0148629 5.5068301 3.2168540 4.9957993
12 C 3.4494724 2.6479128 * 7.4032880 5.0685554
13 H 4.1587199 2.7834941 * 7.5681485 4.6742376
14 H 3.2830986 2.9735615 * 8.1725554 5.8552661
15 N 7.4424700 6.3374009 1.0100097 * 4.3179721
16 H 4.5424813 5.3563745 5.2650488 6.7236288
17 N 8.7215969 7.6920609 4.1995870 5.8151201
18 N 4.9162882 4.2911718 6.1155098 5.0858420
19 H 4.5202491 4.9708325 8.2517249 7.1676549
20 N 5.7815029 4.2087374 3.7206643 2.6497743 *
21 H 9.8771926 7.8958996 5.0615906 4.3665697
22 C 10.3514748 8.7054298 5.6879498 5.8046963
23 H 11.2640360 9.5878316 6.2619058 6.5349439
24 H 10.3191523 8.5688652 6.2564405 5.6930957
25 H 3.1293011 5.1822509 7.1350194 7.8909551
26 H 5.8734581 5.2867976 8.6823660 6.6115056
27 H 8.8460590 8.0935151 4.4260865 6.5712757
28 H 5.8898064 5.2730052 6.4437140 5.6491119
29 H 7.4462324 5.2360993 5.6667731 2.4273768 *
30 H 11.3814994 10.2388496 6.3246489 7.9041663
31 H 9.3753806 7.9988792 2.9318707 * 5.2850997
32 C 10.0592149 8.5708342 3.8422526 5.5792529
33 H 10.7933098 9.1943597 4.5408237 5.9898827
34 H 10.5019608 9.1528175 4.2569939 6.3402823
35 C 0.9687783 * 2.5814914 * 6.6048848 5.8329179
36 H 1.5663625 * 3.2148315 7.4464051 6.5287866
37 H 0.0000000 2.5300308 * 6.9079962 6.0242618
38 H 2.5300308 * 0.0000000 6.0208276 3.7359125
39 H 6.9079962 6.0208276 0.0000000 4.4852224
40 H 6.0242618 3.7359125 4.4852224 0.0000000
41 H 10.3406610 9.1422665 6.7601977 7.1764993
42 H 9.8686694 8.9295331 2.9830974 * 6.7057424
43 H 2.8068544 * 4.2256829 5.3393901 6.4399196
44 H 3.8650549 3.0179832 3.2355564 3.4240254
45 H 5.2995821 3.1206546 5.8639887 2.4144663 *
H H H H
1 TA 4.3074625 4.2543342 6.0581510 3.2790375
2 TA 6.0259861 6.6846079 4.0338360 1.8630074 *
3 SI 6.2775542 1.4800184 * 7.6827176 5.2953638
4 P 4.1201430 4.3133404 8.6531885 5.5864533
5 P 8.3231932 8.7712943 3.8312133 2.6910213 *
6 SI 6.0446775 6.9257638 6.5402050 3.4194864
7 SI 7.4298325 10.0564616 5.8719840 4.7747215
8 SI 9.2078882 8.6145824 1.4800181 * 3.2855231
9 SI 1.4800188 * 5.4149087 9.3628437 6.7244914
10 N 7.5455272 7.5942173 2.6755027 * 2.7724195 *
11 N 5.0454965 5.1771635 4.8315042 2.8299699 *
12 C 8.4764254 10.1307038 5.4120118 4.3119814
13 H 8.3889889 10.2226720 6.1312396 4.6226698
14 H 9.4009628 10.9650183 5.5979150 4.9972337
15 N 5.8951634 2.6616461 * 6.0799972 3.6127684
16 H 7.4678298 7.5549240 3.1668528 3.5407354
17 N 2.6660690 * 4.4951787 7.6947501 5.2229762
18 N 5.9220252 8.4228432 5.4516287 3.7424209
19 H 8.2625047 10.7485357 5.7215391 5.4292005
20 N 5.1034333 5.9139388 5.6691112 2.5432407 *
21 H 5.1793826 5.1126007 9.4877378 6.3252645
22 C 2.7392368 * 5.4448576 9.8037552 6.8103296
23 H 3.2751772 5.5820872 10.6437711 7.6618393
24 H 2.7349339 * 6.3152673 10.0299065 6.9669693
25 H 10.1334522 9.7530324 2.3910727 * 4.7445063
26 H 7.4964100 10.9999243 7.3494477 6.0429226
27 H 3.0631654 4.6096854 7.5934320 5.4841202
28 H 5.1947187 8.4745416 6.2340000 4.4703601
29 H 5.5628970 7.3049549 7.9861510 4.8260153
30 H 2.4228975 * 5.3685059 10.3162100 7.8496740
31 H 7.5327395 2.3662459 * 8.0689436 5.7380719
32 C 5.0562396 2.7566528 * 8.9519605 6.2059983
33 H 5.7086664 3.1645514 9.7363220 6.9623602
34 H 4.6364161 2.7855761 * 9.2687527 6.6515590
35 C 9.5414845 9.5183710 2.7647273 * 3.4835629
36 H 9.8336353 10.3172172 3.4963393 4.3144399
37 H 10.3406610 9.8686694 2.8068544 * 3.8650549
38 H 9.1422665 8.9295331 4.2256829 3.0179832
39 H 6.7601977 2.9830974 * 5.3393901 3.2355564
40 H 7.1764993 6.7057424 6.4399196 3.4240254
41 H 0.0000000 6.8337081 9.7965668 7.2369161
42 H 6.8337081 0.0000000 8.0893298 6.1553775
43 H 9.7965668 8.0893298 0.0000000 3.2531225
44 H 7.2369161 6.1553775 3.2531225 0.0000000
45 H 6.7926652 8.2382099 6.3909152 3.6936001
H
1 TA 4.5106333
2 TA 3.4899391
3 SI 6.9595485
4 P 5.4719450
5 P 3.0403696
6 SI 1.4800226 *
7 SI 3.8183835
8 SI 5.8463637
9 SI 6.7581398
10 N 5.2540286
11 N 4.9193151
12 C 3.0959665
13 H 2.5471074 *
14 H 3.9654203
15 N 5.6582854
16 H 6.0871210
17 N 6.0062264
18 N 3.3590299
19 H 5.2061950
20 N 2.5566743 *
21 H 5.6899367
22 C 6.2719496
23 H 7.1531095
24 H 5.9050367
25 H 7.1241149
26 H 4.2767129
27 H 6.6727640
28 H 3.9543464
29 H 2.3745408 *
30 H 8.1951234
31 H 7.2973663
32 C 6.9660912
33 H 7.5389412
34 H 7.5169440
35 C 4.8799886
36 H 5.2711223
37 H 5.2995821
38 H 3.1206546
39 H 5.8639887
40 H 2.4144663 *
41 H 6.7926652
42 H 8.2382099
43 H 6.3909152
44 H 3.6936001
45 H 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 PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
TA
1 S 1 5.2740000 1.000000000000
2 S 2 3.2025000 1.000000000000
3 S 3 1.3797000 1.000000000000
4 S 4 0.5454000 1.000000000000
5 S 5 0.0656000 1.000000000000
6 P 6 2.6352000 1.000000000000
7 P 7 1.8751000 1.000000000000
8 P 8 0.7722000 1.000000000000
9 P 9 0.3749000 1.000000000000
10 P 10 0.1585000 1.000000000000
11 D 11 0.9357000 1.000000000000
12 D 12 0.3664000 1.000000000000
13 D 13 0.1505000 1.000000000000
14 D 14 0.0615000 1.000000000000
TA
15 S 15 5.2740000 1.000000000000
16 S 16 3.2025000 1.000000000000
17 S 17 1.3797000 1.000000000000
18 S 18 0.5454000 1.000000000000
19 S 19 0.0656000 1.000000000000
20 P 20 2.6352000 1.000000000000
21 P 21 1.8751000 1.000000000000
22 P 22 0.7722000 1.000000000000
23 P 23 0.3749000 1.000000000000
24 P 24 0.1585000 1.000000000000
25 D 25 0.9357000 1.000000000000
26 D 26 0.3664000 1.000000000000
27 D 27 0.1505000 1.000000000000
28 D 28 0.0615000 1.000000000000
SI
29 S 29 69379.2300000 0.000757000258
29 S 30 10354.9400000 0.005932002023
29 S 31 2333.8800000 0.031088010602
29 S 32 657.1400000 0.124967042617
29 S 33 214.3000000 0.386897131941
29 S 34 77.6290000 0.554888189230
30 S 35 77.6290000 0.177881167031
30 S 36 30.6310000 0.627765589472
30 S 37 12.8010000 0.247623232518
31 S 38 3.9269000 1.000000000000
32 S 39 1.4523000 1.000000000000
33 S 40 0.2562000 1.000000000000
34 S 41 0.0943000 1.000000000000
35 P 42 335.4800000 0.008866002454
35 P 43 78.9000000 0.068299018904
35 P 44 24.9880000 0.290958080531
35 P 45 9.2197000 0.732116202635
36 P 46 3.6211000 0.619879149113
36 P 47 1.4513000 0.439148105638
37 P 48 0.5050000 1.000000000000
38 P 49 0.1863000 1.000000000000
39 P 50 0.0654000 1.000000000000
40 D 51 0.4500000 1.000000000000
P
41 S 52 77492.4300000 0.000786999225
41 S 53 11605.7900000 0.006106993986
41 S 54 2645.9600000 0.031372969105
41 S 55 754.9800000 0.124238877653
41 S 56 248.7500000 0.380892624909
41 S 57 91.1570000 0.559811448715
42 S 58 91.1570000 0.163986247350
42 S 59 36.2260000 0.625950944158
42 S 60 15.2110000 0.262196395486
43 S 61 4.7138000 1.000000000000
44 S 62 1.7827000 1.000000000000
45 S 63 0.3425000 1.000000000000
46 S 64 0.1246000 1.000000000000
47 P 65 384.8400000 0.003239994020
47 P 66 90.5520000 0.024924953996
47 P 67 28.8060000 0.105696804916
47 P 68 10.6880000 0.263228514161
47 P 69 4.2521000 0.719051672850
48 P 70 4.2521000 -1.612717667822
48 P 71 1.7405000 1.205067060009
49 P 72 0.5979000 1.000000000000
50 P 73 0.2292000 1.000000000000
51 P 74 0.0838000 1.000000000000
52 D 75 0.5500000 1.000000000000
P
53 S 76 77492.4300000 0.000786999225
53 S 77 11605.7900000 0.006106993986
53 S 78 2645.9600000 0.031372969105
53 S 79 754.9800000 0.124238877653
53 S 80 248.7500000 0.380892624909
53 S 81 91.1570000 0.559811448715
54 S 82 91.1570000 0.163986247350
54 S 83 36.2260000 0.625950944158
54 S 84 15.2110000 0.262196395486
55 S 85 4.7138000 1.000000000000
56 S 86 1.7827000 1.000000000000
57 S 87 0.3425000 1.000000000000
58 S 88 0.1246000 1.000000000000
59 P 89 384.8400000 0.003239994020
59 P 90 90.5520000 0.024924953996
59 P 91 28.8060000 0.105696804916
59 P 92 10.6880000 0.263228514161
59 P 93 4.2521000 0.719051672850
60 P 94 4.2521000 -1.612717667822
60 P 95 1.7405000 1.205067060009
61 P 96 0.5979000 1.000000000000
62 P 97 0.2292000 1.000000000000
63 P 98 0.0838000 1.000000000000
64 D 99 0.5500000 1.000000000000
SI
65 S 100 69379.2300000 0.000757000258
65 S 101 10354.9400000 0.005932002023
65 S 102 2333.8800000 0.031088010602
65 S 103 657.1400000 0.124967042617
65 S 104 214.3000000 0.386897131941
65 S 105 77.6290000 0.554888189230
66 S 106 77.6290000 0.177881167031
66 S 107 30.6310000 0.627765589472
66 S 108 12.8010000 0.247623232518
67 S 109 3.9269000 1.000000000000
68 S 110 1.4523000 1.000000000000
69 S 111 0.2562000 1.000000000000
70 S 112 0.0943000 1.000000000000
71 P 113 335.4800000 0.008866002454
71 P 114 78.9000000 0.068299018904
71 P 115 24.9880000 0.290958080531
71 P 116 9.2197000 0.732116202635
72 P 117 3.6211000 0.619879149113
72 P 118 1.4513000 0.439148105638
73 P 119 0.5050000 1.000000000000
74 P 120 0.1863000 1.000000000000
75 P 121 0.0654000 1.000000000000
76 D 122 0.4500000 1.000000000000
SI
77 S 123 69379.2300000 0.000757000258
77 S 124 10354.9400000 0.005932002023
77 S 125 2333.8800000 0.031088010602
77 S 126 657.1400000 0.124967042617
77 S 127 214.3000000 0.386897131941
77 S 128 77.6290000 0.554888189230
78 S 129 77.6290000 0.177881167031
78 S 130 30.6310000 0.627765589472
78 S 131 12.8010000 0.247623232518
79 S 132 3.9269000 1.000000000000
80 S 133 1.4523000 1.000000000000
81 S 134 0.2562000 1.000000000000
82 S 135 0.0943000 1.000000000000
83 P 136 335.4800000 0.008866002454
83 P 137 78.9000000 0.068299018904
83 P 138 24.9880000 0.290958080531
83 P 139 9.2197000 0.732116202635
84 P 140 3.6211000 0.619879149113
84 P 141 1.4513000 0.439148105638
85 P 142 0.5050000 1.000000000000
86 P 143 0.1863000 1.000000000000
87 P 144 0.0654000 1.000000000000
88 D 145 0.4500000 1.000000000000
SI
89 S 146 69379.2300000 0.000757000258
89 S 147 10354.9400000 0.005932002023
89 S 148 2333.8800000 0.031088010602
89 S 149 657.1400000 0.124967042617
89 S 150 214.3000000 0.386897131941
89 S 151 77.6290000 0.554888189230
90 S 152 77.6290000 0.177881167031
90 S 153 30.6310000 0.627765589472
90 S 154 12.8010000 0.247623232518
91 S 155 3.9269000 1.000000000000
92 S 156 1.4523000 1.000000000000
93 S 157 0.2562000 1.000000000000
94 S 158 0.0943000 1.000000000000
95 P 159 335.4800000 0.008866002454
95 P 160 78.9000000 0.068299018904
95 P 161 24.9880000 0.290958080531
95 P 162 9.2197000 0.732116202635
96 P 163 3.6211000 0.619879149113
96 P 164 1.4513000 0.439148105638
97 P 165 0.5050000 1.000000000000
98 P 166 0.1863000 1.000000000000
99 P 167 0.0654000 1.000000000000
100 D 168 0.4500000 1.000000000000
SI
101 S 169 69379.2300000 0.000757000258
101 S 170 10354.9400000 0.005932002023
101 S 171 2333.8800000 0.031088010602
101 S 172 657.1400000 0.124967042617
101 S 173 214.3000000 0.386897131941
101 S 174 77.6290000 0.554888189230
102 S 175 77.6290000 0.177881167031
102 S 176 30.6310000 0.627765589472
102 S 177 12.8010000 0.247623232518
103 S 178 3.9269000 1.000000000000
104 S 179 1.4523000 1.000000000000
105 S 180 0.2562000 1.000000000000
106 S 181 0.0943000 1.000000000000
107 P 182 335.4800000 0.008866002454
107 P 183 78.9000000 0.068299018904
107 P 184 24.9880000 0.290958080531
107 P 185 9.2197000 0.732116202635
108 P 186 3.6211000 0.619879149113
108 P 187 1.4513000 0.439148105638
109 P 188 0.5050000 1.000000000000
110 P 189 0.1863000 1.000000000000
111 P 190 0.0654000 1.000000000000
112 D 191 0.4500000 1.000000000000
N
113 S 192 6293.4800000 0.001969788147
113 S 193 949.0440000 0.014961285923
113 S 194 218.7760000 0.073500530843
113 S 195 63.6916000 0.248936765774
113 S 196 18.8282000 0.602459433142
113 S 197 2.7202300 0.256201758938
114 L 198 30.6331000 0.111906079519 0.038311918640
114 L 199 7.0261400 0.921666654920 0.237403115502
114 L 200 2.1120500 -0.002569191826 0.817592397779
115 L 201 0.6840090 1.000000000000 1.000000000000
116 L 202 0.2008780 1.000000000000 1.000000000000
117 D 203 0.9130000 1.000000000000
N
118 S 204 6293.4800000 0.001969788147
118 S 205 949.0440000 0.014961285923
118 S 206 218.7760000 0.073500530843
118 S 207 63.6916000 0.248936765774
118 S 208 18.8282000 0.602459433142
118 S 209 2.7202300 0.256201758938
119 L 210 30.6331000 0.111906079519 0.038311918640
119 L 211 7.0261400 0.921666654920 0.237403115502
119 L 212 2.1120500 -0.002569191826 0.817592397779
120 L 213 0.6840090 1.000000000000 1.000000000000
121 L 214 0.2008780 1.000000000000 1.000000000000
122 D 215 0.9130000 1.000000000000
C
123 S 216 4563.2400000 0.001966650249
123 S 217 682.0240000 0.015230601932
123 S 218 154.9730000 0.076126909656
123 S 219 44.4553000 0.260801033080
123 S 220 13.0290000 0.616462078191
123 S 221 1.8277300 0.221006028032
124 L 222 20.9642000 0.114660080729 0.040248692673
124 L 223 4.8033100 0.919999647749 0.237593956746
124 L 224 1.4593300 -0.003030682134 0.815853851473
125 L 225 0.4834560 1.000000000000 1.000000000000
126 L 226 0.1455850 1.000000000000 1.000000000000
127 D 227 0.6260000 1.000000000000
H
128 S 228 33.8650000 0.025493814541
128 S 229 5.0947900 0.190373108582
128 S 230 1.1587900 0.852161486043
129 S 231 0.3258400 1.000000000000
130 S 232 0.1027410 1.000000000000
131 P 233 0.7500000 1.000000000000
H
132 S 234 33.8650000 0.025493814541
132 S 235 5.0947900 0.190373108582
132 S 236 1.1587900 0.852161486043
133 S 237 0.3258400 1.000000000000
134 S 238 0.1027410 1.000000000000
135 P 239 0.7500000 1.000000000000
N
136 S 240 6293.4800000 0.001969788147
136 S 241 949.0440000 0.014961285923
136 S 242 218.7760000 0.073500530843
136 S 243 63.6916000 0.248936765774
136 S 244 18.8282000 0.602459433142
136 S 245 2.7202300 0.256201758938
137 L 246 30.6331000 0.111906079519 0.038311918640
137 L 247 7.0261400 0.921666654920 0.237403115502
137 L 248 2.1120500 -0.002569191826 0.817592397779
138 L 249 0.6840090 1.000000000000 1.000000000000
139 L 250 0.2008780 1.000000000000 1.000000000000
140 D 251 0.9130000 1.000000000000
H
141 S 252 33.8650000 0.025493814541
141 S 253 5.0947900 0.190373108582
141 S 254 1.1587900 0.852161486043
142 S 255 0.3258400 1.000000000000
143 S 256 0.1027410 1.000000000000
144 P 257 0.7500000 1.000000000000
N
145 S 258 6293.4800000 0.001969788147
145 S 259 949.0440000 0.014961285923
145 S 260 218.7760000 0.073500530843
145 S 261 63.6916000 0.248936765774
145 S 262 18.8282000 0.602459433142
145 S 263 2.7202300 0.256201758938
146 L 264 30.6331000 0.111906079519 0.038311918640
146 L 265 7.0261400 0.921666654920 0.237403115502
146 L 266 2.1120500 -0.002569191826 0.817592397779
147 L 267 0.6840090 1.000000000000 1.000000000000
148 L 268 0.2008780 1.000000000000 1.000000000000
149 D 269 0.9130000 1.000000000000
N
150 S 270 6293.4800000 0.001969788147
150 S 271 949.0440000 0.014961285923
150 S 272 218.7760000 0.073500530843
150 S 273 63.6916000 0.248936765774
150 S 274 18.8282000 0.602459433142
150 S 275 2.7202300 0.256201758938
151 L 276 30.6331000 0.111906079519 0.038311918640
151 L 277 7.0261400 0.921666654920 0.237403115502
151 L 278 2.1120500 -0.002569191826 0.817592397779
152 L 279 0.6840090 1.000000000000 1.000000000000
153 L 280 0.2008780 1.000000000000 1.000000000000
154 D 281 0.9130000 1.000000000000
H
155 S 282 33.8650000 0.025493814541
155 S 283 5.0947900 0.190373108582
155 S 284 1.1587900 0.852161486043
156 S 285 0.3258400 1.000000000000
157 S 286 0.1027410 1.000000000000
158 P 287 0.7500000 1.000000000000
N
159 S 288 6293.4800000 0.001969788147
159 S 289 949.0440000 0.014961285923
159 S 290 218.7760000 0.073500530843
159 S 291 63.6916000 0.248936765774
159 S 292 18.8282000 0.602459433142
159 S 293 2.7202300 0.256201758938
160 L 294 30.6331000 0.111906079519 0.038311918640
160 L 295 7.0261400 0.921666654920 0.237403115502
160 L 296 2.1120500 -0.002569191826 0.817592397779
161 L 297 0.6840090 1.000000000000 1.000000000000
162 L 298 0.2008780 1.000000000000 1.000000000000
163 D 299 0.9130000 1.000000000000
H
164 S 300 33.8650000 0.025493814541
164 S 301 5.0947900 0.190373108582
164 S 302 1.1587900 0.852161486043
165 S 303 0.3258400 1.000000000000
166 S 304 0.1027410 1.000000000000
167 P 305 0.7500000 1.000000000000
C
168 S 306 4563.2400000 0.001966650249
168 S 307 682.0240000 0.015230601932
168 S 308 154.9730000 0.076126909656
168 S 309 44.4553000 0.260801033080
168 S 310 13.0290000 0.616462078191
168 S 311 1.8277300 0.221006028032
169 L 312 20.9642000 0.114660080729 0.040248692673
169 L 313 4.8033100 0.919999647749 0.237593956746
169 L 314 1.4593300 -0.003030682134 0.815853851473
170 L 315 0.4834560 1.000000000000 1.000000000000
171 L 316 0.1455850 1.000000000000 1.000000000000
172 D 317 0.6260000 1.000000000000
H
173 S 318 33.8650000 0.025493814541
173 S 319 5.0947900 0.190373108582
173 S 320 1.1587900 0.852161486043
174 S 321 0.3258400 1.000000000000
175 S 322 0.1027410 1.000000000000
176 P 323 0.7500000 1.000000000000
H
177 S 324 33.8650000 0.025493814541
177 S 325 5.0947900 0.190373108582
177 S 326 1.1587900 0.852161486043
178 S 327 0.3258400 1.000000000000
179 S 328 0.1027410 1.000000000000
180 P 329 0.7500000 1.000000000000
H
181 S 330 33.8650000 0.025493814541
181 S 331 5.0947900 0.190373108582
181 S 332 1.1587900 0.852161486043
182 S 333 0.3258400 1.000000000000
183 S 334 0.1027410 1.000000000000
184 P 335 0.7500000 1.000000000000
H
185 S 336 33.8650000 0.025493814541
185 S 337 5.0947900 0.190373108582
185 S 338 1.1587900 0.852161486043
186 S 339 0.3258400 1.000000000000
187 S 340 0.1027410 1.000000000000
188 P 341 0.7500000 1.000000000000
H
189 S 342 33.8650000 0.025493814541
189 S 343 5.0947900 0.190373108582
189 S 344 1.1587900 0.852161486043
190 S 345 0.3258400 1.000000000000
191 S 346 0.1027410 1.000000000000
192 P 347 0.7500000 1.000000000000
H
193 S 348 33.8650000 0.025493814541
193 S 349 5.0947900 0.190373108582
193 S 350 1.1587900 0.852161486043
194 S 351 0.3258400 1.000000000000
195 S 352 0.1027410 1.000000000000
196 P 353 0.7500000 1.000000000000
H
197 S 354 33.8650000 0.025493814541
197 S 355 5.0947900 0.190373108582
197 S 356 1.1587900 0.852161486043
198 S 357 0.3258400 1.000000000000
199 S 358 0.1027410 1.000000000000
200 P 359 0.7500000 1.000000000000
H
201 S 360 33.8650000 0.025493814541
201 S 361 5.0947900 0.190373108582
201 S 362 1.1587900 0.852161486043
202 S 363 0.3258400 1.000000000000
203 S 364 0.1027410 1.000000000000
204 P 365 0.7500000 1.000000000000
H
205 S 366 33.8650000 0.025493814541
205 S 367 5.0947900 0.190373108582
205 S 368 1.1587900 0.852161486043
206 S 369 0.3258400 1.000000000000
207 S 370 0.1027410 1.000000000000
208 P 371 0.7500000 1.000000000000
C
209 S 372 4563.2400000 0.001966650249
209 S 373 682.0240000 0.015230601932
209 S 374 154.9730000 0.076126909656
209 S 375 44.4553000 0.260801033080
209 S 376 13.0290000 0.616462078191
209 S 377 1.8277300 0.221006028032
210 L 378 20.9642000 0.114660080729 0.040248692673
210 L 379 4.8033100 0.919999647749 0.237593956746
210 L 380 1.4593300 -0.003030682134 0.815853851473
211 L 381 0.4834560 1.000000000000 1.000000000000
212 L 382 0.1455850 1.000000000000 1.000000000000
213 D 383 0.6260000 1.000000000000
H
214 S 384 33.8650000 0.025493814541
214 S 385 5.0947900 0.190373108582
214 S 386 1.1587900 0.852161486043
215 S 387 0.3258400 1.000000000000
216 S 388 0.1027410 1.000000000000
217 P 389 0.7500000 1.000000000000
H
218 S 390 33.8650000 0.025493814541
218 S 391 5.0947900 0.190373108582
218 S 392 1.1587900 0.852161486043
219 S 393 0.3258400 1.000000000000
220 S 394 0.1027410 1.000000000000
221 P 395 0.7500000 1.000000000000
C
222 S 396 4563.2400000 0.001966650249
222 S 397 682.0240000 0.015230601932
222 S 398 154.9730000 0.076126909656
222 S 399 44.4553000 0.260801033080
222 S 400 13.0290000 0.616462078191
222 S 401 1.8277300 0.221006028032
223 L 402 20.9642000 0.114660080729 0.040248692673
223 L 403 4.8033100 0.919999647749 0.237593956746
223 L 404 1.4593300 -0.003030682134 0.815853851473
224 L 405 0.4834560 1.000000000000 1.000000000000
225 L 406 0.1455850 1.000000000000 1.000000000000
226 D 407 0.6260000 1.000000000000
H
227 S 408 33.8650000 0.025493814541
227 S 409 5.0947900 0.190373108582
227 S 410 1.1587900 0.852161486043
228 S 411 0.3258400 1.000000000000
229 S 412 0.1027410 1.000000000000
230 P 413 0.7500000 1.000000000000
H
231 S 414 33.8650000 0.025493814541
231 S 415 5.0947900 0.190373108582
231 S 416 1.1587900 0.852161486043
232 S 417 0.3258400 1.000000000000
233 S 418 0.1027410 1.000000000000
234 P 419 0.7500000 1.000000000000
H
235 S 420 33.8650000 0.025493814541
235 S 421 5.0947900 0.190373108582
235 S 422 1.1587900 0.852161486043
236 S 423 0.3258400 1.000000000000
237 S 424 0.1027410 1.000000000000
238 P 425 0.7500000 1.000000000000
H
239 S 426 33.8650000 0.025493814541
239 S 427 5.0947900 0.190373108582
239 S 428 1.1587900 0.852161486043
240 S 429 0.3258400 1.000000000000
241 S 430 0.1027410 1.000000000000
242 P 431 0.7500000 1.000000000000
H
243 S 432 33.8650000 0.025493814541
243 S 433 5.0947900 0.190373108582
243 S 434 1.1587900 0.852161486043
244 S 435 0.3258400 1.000000000000
245 S 436 0.1027410 1.000000000000
246 P 437 0.7500000 1.000000000000
H
247 S 438 33.8650000 0.025493814541
247 S 439 5.0947900 0.190373108582
247 S 440 1.1587900 0.852161486043
248 S 441 0.3258400 1.000000000000
249 S 442 0.1027410 1.000000000000
250 P 443 0.7500000 1.000000000000
H
251 S 444 33.8650000 0.025493814541
251 S 445 5.0947900 0.190373108582
251 S 446 1.1587900 0.852161486043
252 S 447 0.3258400 1.000000000000
253 S 448 0.1027410 1.000000000000
254 P 449 0.7500000 1.000000000000
H
255 S 450 33.8650000 0.025493814541
255 S 451 5.0947900 0.190373108582
255 S 452 1.1587900 0.852161486043
256 S 453 0.3258400 1.000000000000
257 S 454 0.1027410 1.000000000000
258 P 455 0.7500000 1.000000000000
H
259 S 456 33.8650000 0.025493814541
259 S 457 5.0947900 0.190373108582
259 S 458 1.1587900 0.852161486043
260 S 459 0.3258400 1.000000000000
261 S 460 0.1027410 1.000000000000
262 P 461 0.7500000 1.000000000000
H
263 S 462 33.8650000 0.025493814541
263 S 463 5.0947900 0.190373108582
263 S 464 1.1587900 0.852161486043
264 S 465 0.3258400 1.000000000000
265 S 466 0.1027410 1.000000000000
266 P 467 0.7500000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 266
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 623
NUMBER OF ELECTRONS = 338
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 169
NUMBER OF OCCUPIED ORBITALS (BETA ) = 169
TOTAL NUMBER OF ATOMS = 45
THE NUCLEAR REPULSION ENERGY IS 7225.1197474225
NOTE THIS RUN IS USING CORE POTENTIALS, AND THE NUMBER OF ELECTRONS,
OCCUPIED ORBITALS, AND NUCLEAR REPULSION ENERGY WILL BE ADJUSTED BELOW
AFTER REMOVAL OF THE CORE CHARGES.
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=GRADIENT EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
PP =READ RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= -1 NOSYM = 0 MAXIT = 100 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= -5 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 20000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 20000000 WORDS.
TIMLIM= 100000.00 MINUTES, OR 69.44 DAYS.
PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F
--------------
ECP POTENTIALS
--------------
PARAMETERS FOR "TA-CRENB" ON ATOM 1 WITH ZCORE 60 AND LMAX 4 ARE
FOR L= 4 COEFF N ZETA
1 -0.45041 2 0.97380
2 -7.63837 2 2.72210
3 -43.87856 2 7.14250
4 -97.77507 2 18.33260
5 -287.56149 2 63.04660
6 -46.50050 1 201.99899
FOR L= 0 COEFF N ZETA
1 -40.60096 2 2.10870
2 126.83788 2 2.46820
3 -235.24431 2 3.29310
4 445.97168 2 4.87940
5 -389.18530 2 7.62050
6 355.67026 2 12.02050
7 28.51910 1 35.52090
8 6.77081 0 30.82360
FOR L= 1 COEFF N ZETA
1 -0.09473 2 0.57340
2 59.86339 2 2.51550
3 -192.32298 2 3.03670
4 388.45581 2 4.18940
5 -359.23679 2 6.30660
6 300.74194 2 9.71700
7 34.81594 1 25.63400
8 5.73218 0 34.21420
FOR L= 2 COEFF N ZETA
1 -0.03178 2 0.37210
2 37.44373 2 1.78380
3 -120.92506 2 2.09550
4 226.60716 2 2.76590
5 -243.61963 2 3.95750
6 210.83656 2 5.68820
7 53.84715 1 15.65960
8 6.98263 0 43.08680
FOR L= 3 COEFF N ZETA
1 26.30928 2 0.76930
2 -63.06319 2 0.85350
3 55.48676 2 1.00040
4 -12.49589 2 1.13390
5 24.29886 2 3.51350
6 89.15798 2 10.11850
7 32.28345 1 26.51480
8 1.07911 0 58.97980
PARAMETERS FOR "TA-CRENB" ON ATOM 2 ARE THE SAME AS ATOM 1
THE ECP RUN REMOVES 120 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS.
NUMBER OF ELECTRONS KEPT IN THE CALCULATION IS = 218
NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS = 109
NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS = 109
THE ADJUSTED NUCLEAR REPULSION ENERGY= 2909.4339170733
ECP ANGULAR INTS......... 0.00 SECONDS
----------------
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
DIIS IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 623 2 1
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0 CUTOFF = 1.0E-09
MPTRAN = 0 DIRTRF = T
AOINTS =DUP
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 623
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.28 TOTAL CPU TIME = 0.3 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 100.00%
--------------------------------
SINGLE POINT ENERGY AND GRADIENT
--------------------------------
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 15.81 TOTAL CPU TIME = 16.1 ( 0.3 MIN)
TOTAL WALL CLOCK TIME= 16.1 SECONDS, CPU UTILIZATION IS 100.00%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 2933343 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
109 ORBITALS ARE OCCUPIED ( 53 CORE ORBITALS).
54=A 55=A 56=A 57=A 58=A 59=A 60=A
61=A 62=A 63=A 64=A 65=A 66=A 67=A
68=A 69=A 70=A 71=A 72=A 73=A 74=A
75=A 76=A 77=A 78=A 79=A 80=A 81=A
82=A 83=A 84=A 85=A 86=A 87=A 88=A
89=A 90=A 91=A 92=A 93=A 94=A 95=A
96=A 97=A 98=A 99=A 100=A 101=A 102=A
103=A 104=A 105=A 106=A 107=A 108=A 109=A
110=A 111=A 112=A 113=A 114=A 115=A 116=A
117=A 118=A 119=A
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 31.30 TOTAL CPU TIME = 47.4 ( 0.8 MIN)
TOTAL WALL CLOCK TIME= 47.5 SECONDS, CPU UTILIZATION IS 99.74%
----------------------
AO INTEGRAL TECHNOLOGY
----------------------
S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.11 TOTAL CPU TIME = 47.5 ( 0.8 MIN)
TOTAL WALL CLOCK TIME= 47.6 SECONDS, CPU UTILIZATION IS 99.74%
--------------------------
R-B3LYP SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 2.00E-05
DFT GRID SWITCH THRESHOLD= 3.00E-04
DFT SWITCH OFF THRESHOLD= 5.00E-03
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM 96 12 24 TO THE COARSER GRID 24 8 16
EXCHANGE FUNCTIONAL =B88&HFX
CORRELATION FUNCTIONAL=LYP88&VWN5
DFT THRESHOLD =.723E-08
GRID CHANGE THRESHOLD =.300E-03
DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED.
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
1 0 0 -2729.3117083482 -2729.3117083482 0.621959743 2.192070595 -347216783 512027585
* * * INITIATING DIIS PROCEDURE * * *
2 1 0 -2733.6137732049 -4.3020648566 0.432293474 0.075784783 -317390874 511922349
3 2 0 -2733.6953525785 -0.0815793736 0.252996431 0.130241334 -374000006 517877591
4 3 0 -2734.2225266577 -0.5271740792 0.125550838 0.006619716 -462395303 524420204
5 4 0 -2734.2312182340 -0.0086915764 0.014224956 0.004584750 -646362152 532883647
6 5 0 -2734.2331168703 -0.0018986363 0.016029817 0.001946000 -847500073 540837622
7 6 0 -2734.2334569647 -0.0003400944 0.002102156 0.000503031 -1008593292 546465598
CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON.
* * * INITIATING DIIS PROCEDURE * * *
8 7 0 -2741.8150340308 -7.5815770661 0.346746909 0.087769065 -315657042 510449751
9 8 0 -2741.9477375452 -0.1327035144 0.394567205 0.038960024 -412400382 520385359
10 9 0 -2741.7653130899 0.1824244553 0.227256150 0.084269254 -453438820 523378256
11 10 0 -2742.0126118641 -0.2472987742 0.062861004 0.012462507 -511621836 526944079
12 11 0 -2742.0205469857 -0.0079351217 0.009932143 0.005633730 -726042772 536726532
13 12 0 -2742.0224112993 -0.0018643136 0.010854413 0.001835064 -883008988 542796177
14 13 0 -2742.0225422480 -0.0001309487 0.001162094 0.000812802 -1088281773 549371979
15 14 0 -2742.0225667072 -0.0000244592 0.001412569 0.000157447 -1336169554 557278133
16 15 0 -2742.0225690234 -0.0000023162 0.000136770 0.000035823 -1617714313 564950997
DFT CODE IS SWITCHING BACK TO THE FINER GRID
* * * INITIATING DIIS PROCEDURE * * *
17 16 0 -2742.1517422493 -0.1291732259 0.194787109 0.010869266 -308689281 509658989
18 17 0 -2742.1560370708 -0.0042948215 0.009846081 0.002044907 -616807585 531703865
19 18 0 -2742.1548513871 0.0011856837 0.007964261 0.005876496 -911691097 543379912
20 19 0 -2742.1563100885 -0.0014587014 0.004392572 0.000926105 -1008114482 547231928
21 20 0 -2742.1563532935 -0.0000432049 0.000983574 0.000663095 -1234723546 554355497
22 21 0 -2742.1563675718 -0.0000142783 0.000298560 0.000186327 -1443765516 560808744
23 22 0 -2742.1563692576 -0.0000016858 0.000289021 0.000034817 -1693359872 567726950
24 23 0 -2742.1563693678 -0.0000001103 0.000184261 0.000017980 -1956654056 575224401
25 24 0 -2742.1563694012 -0.0000000334 0.000051662 0.000011335 2140659831 580789494
26 25 0 -2742.1563694001 0.0000000011 0.000012095 0.000002396 1874322301 588201984
27 26 0 -2742.1563693970 0.0000000031 0.000009802 0.000000863 1597792539 595432497
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 20395.5 SECONDS ( 755.4 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 755.4, LAST ITERATION= 656.2
TIME TO SOLVE SCF EQUATIONS= 262.7 SECONDS ( 9.7 SEC/ITER)
FINAL R-B3LYP ENERGY IS -2742.1563693970 AFTER 27 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -191.8000579481
TOTAL ELECTRON NUMBER = 218.0002910198
...... END OF RHF CALCULATION ......
STEP CPU TIME = 20752.55 TOTAL CPU TIME = 20800.0 ( 346.7 MIN)
TOTAL WALL CLOCK TIME= 20864.6 SECONDS, CPU UTILIZATION IS 99.69%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 74.47 TOTAL CPU TIME = 20874.5 ( 347.9 MIN)
TOTAL WALL CLOCK TIME= 20939.3 SECONDS, CPU UTILIZATION IS 99.69%
GRID DFT GRADIENT REQUIRES 3309090 WORDS OF MEMORY.
STEP CPU TIME = 6580.42 TOTAL CPU TIME = 27454.9 ( 457.6 MIN)
TOTAL WALL CLOCK TIME= 27541.7 SECONDS, CPU UTILIZATION IS 99.68%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 1264.58 TOTAL CPU TIME = 28719.5 ( 478.7 MIN)
TOTAL WALL CLOCK TIME= 28809.3 SECONDS, CPU UTILIZATION IS 99.69%
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -2742.1563693970
2.627816896E-03 1.050877695E-02 9.410621503E-03 8.393864724E-03 1.922800789E-02
1.967029896E-02 3.935940729E-03 9.484348490E-03-1.018340399E-02-8.331952628E-03
7.275598018E-03-1.053867477E-02-7.444035032E-03 5.559012218E-03 1.354548189E-02
1.064380968E-02 1.902595721E-03-1.788048718E-03 3.720785259E-03-6.363345007E-03
1.842603976E-02 1.204639832E-02-7.606459826E-03 1.645673840E-02 4.937751145E-03
9.728124515E-03-7.652888164E-03-1.510250188E-02-4.243128944E-04-8.544199484E-03
6.215678623E-03 1.772683693E-03-1.768418992E-02 7.294790401E-02 3.313923864E-02
7.652471363E-02-8.421462447E-02-7.362305433E-02 8.255994923E-03 7.400314339E-03
4.043811636E-02-1.050670731E-01-1.332272961E-03-1.052279961E-02 2.421673211E-03
9.290886098E-04-2.605326213E-04 4.643957128E-03-1.181570876E-02-9.094498541E-03
4.316158872E-03-4.490211518E-03 4.005533474E-03-8.014673096E-03 4.187176051E-04
4.610514647E-03-5.910071175E-03-5.354216299E-03-6.767497912E-03 1.244275606E-03
8.878904135E-03 2.653350157E-03-4.045521087E-04 4.584594210E-02 1.001706807E-01
-6.614755299E-03-3.003532736E-02-4.253635657E-02 9.922909830E-02-2.538942701E-02
-7.428127612E-02-8.231387344E-02 2.620802294E-03 3.072670013E-03-3.370210268E-03
-1.098885357E-03-4.121997465E-03-1.374785102E-03 6.197362702E-03 3.617423912E-03
-4.328884666E-03 2.745711874E-03-3.579025127E-03 6.016014014E-03-2.547256969E-03
-2.361619751E-03 3.714918850E-03 2.797571567E-03-1.103219763E-03 2.793498358E-03
-4.804868549E-03-7.059415380E-04 8.922503385E-04-1.364026466E-02 4.018320629E-02
-1.078073492E-01-8.799861413E-02-2.171012418E-02 6.829125130E-02 9.552226518E-02
-2.771295498E-02 5.292467362E-02 4.539487751E-04-3.490484518E-02 1.080990458E-01
6.258011356E-02-3.761264238E-02-8.342307499E-02-7.223884647E-02 7.948664111E-02
-4.023791775E-02 9.618976037E-03-4.936038632E-03-1.135227373E-03 3.204048346E-03
3.293949597E-03-2.634033088E-03-4.853139403E-03-6.692228435E-05-1.448510202E-04
2.104859382E-03-4.726616150E-03 1.289261575E-03 1.439929658E-03-1.376463570E-04
5.001801478E-03-3.390613425E-03 4.522920665E-03-1.697701370E-03 1.188347411E-02
-7.905467354E-03-7.426533961E-03-6.029212794E-03-1.588198492E-03-4.870795519E-03
0.000000000E+00 0.000000000E+00 0.000000000E+00
..... END OF SINGLE POINT GRADIENT .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 28719.5 ( 478.7 MIN)
TOTAL WALL CLOCK TIME= 28809.3 SECONDS, CPU UTILIZATION IS 99.69%
4443378 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Tue Jun 13 06:58:16 2006
DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 28716.828000 + 2.828000 = 28719.656000
1: 0.000000 + 0.015000 = 0.015000
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----