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******************************************************
* GAMESS VERSION = 1 MAY 2013 (R1) *
* 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) *
**************** 64 BIT INTEL 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,
ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY,
ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER,
MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL,
NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA,
SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK,
JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG,
TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY:
JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
UNIVERSITY OF AARHUS: 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: TOBY ZENG, MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
WEI LI, 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, MICHIO KATOUDA, AND SHIGERU NAGASE
UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
KYUSHU UNIVERSITY:
HARUYUKI NAKANO,
FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
HIROTOSHI MORI AND EISAKU MIYOSHI
PENNSYLVANIA STATE UNIVERSITY:
TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
SHARON HAMMES-SCHIFFER
WASEDA UNIVERSITY:
MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
NANJING UNIVERSITY: SHUHUA LI
UNIVERSITY OF NEBRASKA:
PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
UNIVERSITY OF ZURICH:
ROBERTO PEVERATI, KIM BALDRIDGE
N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
MARIA BARYSZ
PARALLEL VERSION RUNNING ON 8 PROCESSORS IN 1 NODES.
EXECUTION OF GAMESS BEGUN Mon Jul 13 17:09:08 2015
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $contrl coord=unique ecp=read exetyp=run icharg=0 ispher=1
INPUT CARD> maxit=200 mult=1 runtyp=energy scftyp=rohf $end
INPUT CARD> $system memory=150000000 $end
INPUT CARD> $scf dirscf=.true. $end
INPUT CARD> $guess guess=hcore $end
INPUT CARD> $ECP
INPUT CARD>Li-QMC GEN 2 1
INPUT CARD>3
INPUT CARD>1.00000000 1 5.41040609
INPUT CARD>5.41040609 3 2.70520138
INPUT CARD>-4.60151975 2 2.07005488
INPUT CARD>1
INPUT CARD>7.09172172 2 1.34319829
INPUT CARD>H-QMC GEN 0 0
INPUT CARD>3
INPUT CARD>1.00000000 1 4.47692410
INPUT CARD>4.47692410 3 2.97636451
INPUT CARD>-4.32112340 2 3.01841596
INPUT CARD> $END
INPUT CARD> $DATA
INPUT CARD>A molecule.
INPUT CARD>Cnv 2
INPUT CARD>
INPUT CARD>Li 3 0.00000000 0.00000000 0.00000000
INPUT CARD>s 6 1.00
INPUT CARD>1 1.865990 0.005887
INPUT CARD>2 0.725995 -0.057751
INPUT CARD>3 0.309251 -0.111789
INPUT CARD>4 0.110313 0.361605
INPUT CARD>5 0.048874 -0.241554
INPUT CARD>6 0.021768 1.027902
INPUT CARD>s 6 1.00
INPUT CARD>1 1.865990 0.021568
INPUT CARD>2 0.725995 -0.162539
INPUT CARD>3 0.309251 0.000231
INPUT CARD>4 0.110313 0.104303
INPUT CARD>5 0.048874 2.112288
INPUT CARD>6 0.021768 -1.974803
INPUT CARD>s 6 1.00
INPUT CARD>1 1.865990 -0.030846
INPUT CARD>2 0.725995 0.243037
INPUT CARD>3 0.309251 0.304338
INPUT CARD>4 0.110313 -3.800734
INPUT CARD>5 0.048874 5.123011
INPUT CARD>6 0.021768 -2.224756
INPUT CARD>s 6 1.00
INPUT CARD>1 1.865990 0.300202
INPUT CARD>2 0.725995 -2.168856
INPUT CARD>3 0.309251 5.224024
INPUT CARD>4 0.110313 -6.124130
150000000 WORDS OF MEMORY AVAILABLE
RUN TITLE
---------
A molecule.
THE POINT GROUP OF THE MOLECULE IS CNV
THE ORDER OF THE PRINCIPAL AXIS IS 2
*** WARNING! ATOM 1 SHELL 6 TYPE P HAS NORMALIZATION 1.66802096
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
LI 3.0 0.0000000000 0.0000000000 0.0000000000
H 1.0 0.0000000000 0.0000000000 3.0139239778
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 LI 2 H
1 LI 0.0000000 1.5949000 *
2 H 1.5949000 * 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)
LI
1 S 1 1.8659900 0.005887001375
1 S 2 0.7259950 -0.057751013492
1 S 3 0.3092510 -0.111789026116
1 S 4 0.1103130 0.361605084479
1 S 5 0.0488740 -0.241554056432
1 S 6 0.0217680 1.027902240141
2 S 7 1.8659900 0.021567996995
2 S 8 0.7259950 -0.162538977356
2 S 9 0.3092510 0.000230999968
2 S 10 0.1103130 0.104302985469
2 S 11 0.0488740 2.112287705725
2 S 12 0.0217680 -1.974802724879
3 S 13 1.8659900 -0.030845995322
3 S 14 0.7259950 0.243036963142
3 S 15 0.3092510 0.304337953846
3 S 16 0.1103130 -3.800733423600
3 S 17 0.0488740 5.123010223070
3 S 18 0.0217680 -2.224755662605
4 S 19 1.8659900 0.300201947215
4 S 20 0.7259950 -2.168855618649
4 S 21 0.3092510 5.224023081457
4 S 22 0.1103130 -6.124128923191
4 S 23 0.0488740 4.531278203263
4 S 24 0.0217680 -1.488294738312
5 S 25 0.0280500 1.000000000000
6 P 26 1.5340000 0.038007525554
6 P 27 0.2749000 0.232025051332
6 P 28 0.0736200 0.834635986975
7 P 29 0.0557800 1.000000000000
8 P 30 0.0205000 1.000000000000
9 D 31 0.1874000 1.000000000000
10 D 32 0.0801000 1.000000000000
11 F 33 0.1829000 1.000000000000
H
12 S 34 6.3592010 -0.004942998658
12 S 35 3.5466370 0.049578986535
12 S 36 1.4934420 0.037175989903
12 S 37 0.5519480 0.287907921808
12 S 38 0.2072030 0.009542997408
12 S 39 0.0792340 0.770083790854
13 S 40 6.3592010 -0.016671999767
13 S 41 3.5466370 -0.005773999919
13 S 42 1.4934420 -0.227981996818
13 S 43 0.5519480 -0.285651996013
13 S 44 0.2072030 -1.071578985044
13 S 45 0.0792340 1.423766980129
14 S 46 6.3592010 -0.018886005873
14 S 47 3.5466370 -0.058854018302
14 S 48 1.4934420 -0.556988173206
14 S 49 0.5519480 -1.084022337096
14 S 50 0.2072030 2.721525846308
14 S 51 0.0792340 -1.458091453420
15 S 52 6.3592010 -0.081998997947
15 S 53 3.5466370 -0.069459998261
15 S 54 1.4934420 -2.075554948033
15 S 55 0.5519480 4.125179896716
15 S 56 0.2072030 -3.407590914682
15 S 57 0.0792340 1.264872968331
16 S 58 0.1027000 1.000000000000
17 P 59 2.2920000 1.000000000000
18 P 60 0.8380000 1.000000000000
19 P 61 0.2920000 1.000000000000
20 D 62 2.0620000 1.000000000000
21 D 63 0.6620000 1.000000000000
22 F 64 1.3970000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 22
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 72
NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
NUMBER OF ELECTRONS = 4
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 2
NUMBER OF OCCUPIED ORBITALS (BETA ) = 2
TOTAL NUMBER OF ATOMS = 2
THE NUCLEAR REPULSION ENERGY IS 0.9953801164
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.
THIS MOLECULE IS RECOGNIZED AS BEING LINEAR,
ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06
$CONTRL OPTIONS
---------------
SCFTYP=ROHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
DFTTYP=NONE TDDFT =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
PP =READ RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 150000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 8 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 150000000 WORDS.
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F
MXSEQ2= 300 MXSEQ3= 150
--------------
ECP POTENTIALS
--------------
PARAMETERS FOR "LI-QMC " ON ATOM 1 WITH ZCORE 2 AND LMAX 1 ARE
FOR L= 1 COEFF N ZETA
1 1.00000 1 5.41041
2 5.41041 3 2.70520
3 -4.60152 2 2.07005
FOR L= 0 COEFF N ZETA
1 7.09172 2 1.34320
PARAMETERS FOR "H-QMC " ON ATOM 2 WITH ZCORE 0 AND LMAX 0 ARE
FOR L= 0 COEFF N ZETA
1 1.00000 1 4.47692
2 4.47692 3 2.97636
3 -4.32112 2 3.01842
THE ECP RUN REMOVES 2 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS.
NUMBER OF ELECTRONS KEPT IN THE CALCULATION IS = 2
NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS = 1
NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS = 1
THE ADJUSTED NUCLEAR REPULSION ENERGY= 0.3317933721
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
SOSCF IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 72 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 CNV, NAXIS= 2, ORDER= 4
------------------------------------------
-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 62
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A1 = 28 A2 = 6 B1 = 14 B2 = 14
..... DONE SETTING UP THE RUN .....
CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
********************
1 ELECTRON INTEGRALS
********************
TIME TO DO ORDINARY INTEGRALS= 0.00
TIME TO DO ECP INTEGRALS= 0.00
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 37.50%
-------------
GUESS OPTIONS
-------------
GUESS =HCORE 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 HCORE ROUTINE.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 72
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 10
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 62
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S).
1 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS).
1=A1 2=B1 3=B2 4=A1 5=A1 6=A1 7=B2
8=B1 9=B1 10=B2 11=A1
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S).
1 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS).
1=A1 2=B1 3=B2 4=A1 5=A1 6=A1 7=B2
8=B1 9=B1 10=B2 11=A1
...... END OF INITIAL ORBITAL SELECTION ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33%
----------------------
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).
--------------------
2 ELECTRON INTEGRALS
--------------------
DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 44.44%
---------------------------
ROHF SCF CALCULATION
---------------------------
NUCLEAR ENERGY = 0.3317933721
MAXIT =200 NPUNCH= 2 MULT= 1
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=T
DENSITY MATRIX CONV= 2.00E-05
ROHF CANONICALIZATION PARAMETERS
C-C O-O V-V
ALPHA -0.5000 0.5000 1.5000
BETA 1.5000 0.5000 -0.5000
SOSCF WILL OPTIMIZE 61 ORBITAL ROTATION ANGLES. SOGTOL= 2.500E-01
MEMORY REQUIRED FOR UHF/ROHF ITERS= 102708 WORDS.
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T
SCHWARZ INEQUALITY OVERHEAD: 2628 INTEGRALS, T= 0.00
NONZERO BLOCKS
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED
1 0 -0.6634845346 -0.6634845346 0.465469535 0.000000000 853994 0
---------------START SECOND ORDER SCF---------------
2 1 -0.7477017141 -0.0842171795 0.102395417 0.010047728 853994 0
3 2 -0.7506417040 -0.0029399899 0.022862776 0.002026473 853994 0
4 3 -0.7507218269 -0.0000801229 0.006021745 0.000413588 853994 0
5 4 -0.7507262207 -0.0000043938 0.000963195 0.000108839 853994 0
6 5 -0.7507264110 -0.0000001904 0.000107328 0.000015764 853994 0
7 6 -0.7507264125 -0.0000000014 0.000018522 0.000002674 853497 8
8 7 -0.7507264125 -0.0000000000 0.000001777 0.000000167 851740 80
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.0 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.0
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ROHF ENERGY IS -0.7507264125 AFTER 8 ITERATIONS
--------------------
SPIN SZ = 0.000
S-SQUARED = -0.000
--------------------
LZ VALUE ANALYSIS FOR THE MOS
----------------------------------------
MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 3 ( 3) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 4 ( 3) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 5 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 6 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 7 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 8 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 9 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 10 ( 8) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
MO 11 ( 8) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
MO 12 ( 9) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 13 ( 9) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 14 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 15 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 16 ( 12) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 17 ( 13) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 18 ( 13) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 19 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 20 ( 15) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 21 ( 15) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 22 ( 16) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
MO 23 ( 16) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
MO 24 ( 17) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 25 ( 17) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 26 ( 18) HAS LZ(WEIGHT)=-3.00( 50.0%) 3.00( 50.0%)
MO 27 ( 18) HAS LZ(WEIGHT)=-3.00( 50.0%) 3.00( 50.0%)
MO 28 ( 19) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
MO 29 ( 19) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
MO 30 ( 20) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 31 ( 21) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 32 ( 22) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 33 ( 22) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 34 ( 23) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 35 ( 24) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 36 ( 25) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 37 ( 26) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 38 ( 27) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
MO 39 ( 27) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
MO 40 ( 28) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 41 ( 28) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 42 ( 29) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 43 ( 30) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 44 ( 30) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 45 ( 31) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 46 ( 32) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 47 ( 33) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 48 ( 34) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 49 ( 34) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 50 ( 35) HAS LZ(WEIGHT)=-3.00( 50.0%) 3.00( 50.0%)
MO 51 ( 35) HAS LZ(WEIGHT)=-3.00( 50.0%) 3.00( 50.0%)
MO 52 ( 36) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
MO 53 ( 36) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
MO 54 ( 37) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 55 ( 38) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 56 ( 38) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 57 ( 39) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 58 ( 40) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
MO 59 ( 40) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
MO 60 ( 41) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 61 ( 41) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
MO 62 ( 42) HAS LZ(WEIGHT)= 0.00(100.0%)
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70 H 2 ZZX 0.000000 0.000000 0.000000 -0.004559 0.000000
71 H 2 ZZY -0.004691 0.000000 -0.004559 0.000000 0.000000
72 H 2 XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
46 47 48 49 50
3.4458 5.1599 6.2316 6.2316 6.2408
A1 A1 B1 B2 B2
1 LI 1 S 16.256022 1.515473 0.000000 0.000000 0.000000
2 LI 1 S 2.107624 -0.132623 0.000000 0.000000 0.000000
3 LI 1 S 0.829731 0.243913 0.000000 0.000000 0.000000
4 LI 1 S 1.324053 0.094332 0.000000 0.000000 0.000000
5 LI 1 S -15.628164 -2.705644 0.000000 0.000000 0.000000
6 LI 1 X 0.000000 0.000000 -0.186375 0.000000 0.000000
7 LI 1 Y 0.000000 0.000000 0.000000 -0.186375 0.000000
8 LI 1 Z 2.214780 -1.023912 0.000000 0.000000 0.000000
9 LI 1 X 0.000000 0.000000 0.171619 0.000000 0.000000
10 LI 1 Y 0.000000 0.000000 0.000000 0.171619 0.000000
11 LI 1 Z -1.104500 0.486006 0.000000 0.000000 0.000000
12 LI 1 X 0.000000 0.000000 -0.033799 0.000000 0.000000
13 LI 1 Y 0.000000 0.000000 0.000000 -0.033799 0.000000
14 LI 1 Z 0.031893 -0.424219 0.000000 0.000000 0.000000
15 LI 1 XX -0.242415 0.183761 0.000000 0.000000 0.000000
16 LI 1 YY -0.242415 0.183761 0.000000 0.000000 0.000000
17 LI 1 ZZ 0.484830 -0.367523 0.000000 0.000000 0.000000
18 LI 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
19 LI 1 XZ 0.000000 0.000000 -0.097719 0.000000 0.000000
20 LI 1 YZ 0.000000 0.000000 0.000000 -0.097719 0.000000
21 LI 1 XX -0.099677 0.040573 0.000000 0.000000 0.000000
22 LI 1 YY -0.099677 0.040573 0.000000 0.000000 0.000000
23 LI 1 ZZ 0.199354 -0.081147 0.000000 0.000000 0.000000
24 LI 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
25 LI 1 XZ 0.000000 0.000000 0.041013 0.000000 0.000000
26 LI 1 YZ 0.000000 0.000000 0.000000 0.041013 0.000000
27 LI 1 XXX 0.000000 0.000000 0.017811 0.000000 0.000000
28 LI 1 YYY 0.000000 0.000000 0.000000 0.017811 0.023438
29 LI 1 ZZZ 0.166645 -0.174193 0.000000 0.000000 0.000000
30 LI 1 XXY 0.000000 0.000000 0.000000 0.007965 -0.031445
31 LI 1 XXZ -0.111789 0.116852 0.000000 0.000000 0.000000
32 LI 1 YYX 0.000000 0.000000 0.007965 0.000000 0.000000
33 LI 1 YYZ -0.111789 0.116852 0.000000 0.000000 0.000000
34 LI 1 ZZX 0.000000 0.000000 -0.031862 0.000000 0.000000
35 LI 1 ZZY 0.000000 0.000000 0.000000 -0.031862 0.000000
36 LI 1 XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
37 H 2 S 1.607204 19.383064 0.000000 0.000000 0.000000
38 H 2 S 0.718553 3.365949 0.000000 0.000000 0.000000
39 H 2 S 0.080029 3.003615 0.000000 0.000000 0.000000
40 H 2 S 0.014794 -1.462512 0.000000 0.000000 0.000000
41 H 2 S -3.329298 -18.511068 0.000000 0.000000 0.000000
42 H 2 X 0.000000 0.000000 -0.017065 0.000000 0.000000
43 H 2 Y 0.000000 0.000000 0.000000 -0.017065 0.000000
44 H 2 Z -0.005052 -0.014425 0.000000 0.000000 0.000000
45 H 2 X 0.000000 0.000000 -0.015039 0.000000 0.000000
46 H 2 Y 0.000000 0.000000 0.000000 -0.015039 0.000000
47 H 2 Z -0.147653 0.034323 0.000000 0.000000 0.000000
48 H 2 X 0.000000 0.000000 0.081062 0.000000 0.000000
49 H 2 Y 0.000000 0.000000 0.000000 0.081062 0.000000
50 H 2 Z 0.842849 -0.314854 0.000000 0.000000 0.000000
51 H 2 XX -0.014373 -0.000332 0.000000 0.000000 0.000000
52 H 2 YY -0.014373 -0.000332 0.000000 0.000000 0.000000
53 H 2 ZZ 0.028746 0.000665 0.000000 0.000000 0.000000
54 H 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
55 H 2 XZ 0.000000 0.000000 -0.030063 0.000000 0.000000
56 H 2 YZ 0.000000 0.000000 0.000000 -0.030063 0.000000
57 H 2 XX 0.140499 -0.024478 0.000000 0.000000 0.000000
58 H 2 YY 0.140499 -0.024478 0.000000 0.000000 0.000000
59 H 2 ZZ -0.280999 0.048956 0.000000 0.000000 0.000000
60 H 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
61 H 2 XZ 0.000000 0.000000 -0.026141 0.000000 0.000000
62 H 2 YZ 0.000000 0.000000 0.000000 -0.026141 0.000000
63 H 2 XXX 0.000000 0.000000 -0.613629 0.000000 0.000000
64 H 2 YYY 0.000000 0.000000 0.000000 -0.613629 -0.790946
65 H 2 ZZZ 0.034434 0.043387 0.000000 0.000000 0.000000
66 H 2 XXY 0.000000 0.000000 0.000000 -0.274423 1.061165
67 H 2 XXZ -0.023099 -0.029105 0.000000 0.000000 0.000000
68 H 2 YYX 0.000000 0.000000 -0.274423 0.000000 0.000000
69 H 2 YYZ -0.023099 -0.029105 0.000000 0.000000 0.000000
70 H 2 ZZX 0.000000 0.000000 1.097693 0.000000 0.000000
71 H 2 ZZY 0.000000 0.000000 0.000000 1.097693 0.000000
72 H 2 XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
51 52 53 54 55
6.2408 6.2505 6.2505 6.2705 7.9929
B1 A1 A2 A1 B2
1 LI 1 S 0.000000 0.000000 0.000000 -1.249320 0.000000
2 LI 1 S 0.000000 0.000000 0.000000 0.195964 0.000000
3 LI 1 S 0.000000 0.000000 0.000000 -0.305370 0.000000
4 LI 1 S 0.000000 0.000000 0.000000 0.003995 0.000000
5 LI 1 S 0.000000 0.000000 0.000000 1.619783 0.000000
6 LI 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
7 LI 1 Y 0.000000 0.000000 0.000000 0.000000 -0.108255
8 LI 1 Z 0.000000 0.000000 0.000000 1.216247 0.000000
9 LI 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
10 LI 1 Y 0.000000 0.000000 0.000000 0.000000 -0.036758
11 LI 1 Z 0.000000 0.000000 0.000000 -0.778157 0.000000
12 LI 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
13 LI 1 Y 0.000000 0.000000 0.000000 0.000000 0.024175
14 LI 1 Z 0.000000 0.000000 0.000000 0.087640 0.000000
15 LI 1 XX 0.000000 -0.059781 0.000000 -0.166519 0.000000
16 LI 1 YY 0.000000 0.059781 0.000000 -0.166519 0.000000
17 LI 1 ZZ 0.000000 0.000000 0.000000 0.333038 0.000000
18 LI 1 XY 0.000000 0.000000 0.069030 0.000000 0.000000
19 LI 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
20 LI 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.026085
21 LI 1 XX 0.000000 0.031287 0.000000 -0.009595 0.000000
22 LI 1 YY 0.000000 -0.031287 0.000000 -0.009595 0.000000
23 LI 1 ZZ 0.000000 0.000000 0.000000 0.019189 0.000000
24 LI 1 XY 0.000000 0.000000 -0.036127 0.000000 0.000000
25 LI 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
26 LI 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.135939
27 LI 1 XXX 0.023438 0.000000 0.000000 0.000000 0.000000
28 LI 1 YYY 0.000000 0.000000 0.000000 0.000000 0.047139
29 LI 1 ZZZ 0.000000 0.000000 0.000000 0.146282 0.000000
30 LI 1 XXY 0.000000 0.000000 0.000000 0.000000 0.021081
31 LI 1 XXZ 0.000000 -0.051270 0.000000 -0.098129 0.000000
32 LI 1 YYX -0.031445 0.000000 0.000000 0.000000 0.000000
33 LI 1 YYZ 0.000000 0.051270 0.000000 -0.098129 0.000000
34 LI 1 ZZX 0.000000 0.000000 0.000000 0.000000 0.000000
35 LI 1 ZZY 0.000000 0.000000 0.000000 0.000000 -0.084325
36 LI 1 XYZ 0.000000 0.000000 0.059202 0.000000 0.000000
37 H 2 S 0.000000 0.000000 0.000000 -1.553400 0.000000
38 H 2 S 0.000000 0.000000 0.000000 0.017369 0.000000
39 H 2 S 0.000000 0.000000 0.000000 -0.375237 0.000000
40 H 2 S 0.000000 0.000000 0.000000 0.088913 0.000000
41 H 2 S 0.000000 0.000000 0.000000 0.843816 0.000000
42 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
43 H 2 Y 0.000000 0.000000 0.000000 0.000000 1.617165
44 H 2 Z 0.000000 0.000000 0.000000 -0.016728 0.000000
45 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
46 H 2 Y 0.000000 0.000000 0.000000 0.000000 -1.604774
47 H 2 Z 0.000000 0.000000 0.000000 -0.057247 0.000000
48 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
49 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.774520
50 H 2 Z 0.000000 0.000000 0.000000 0.402270 0.000000
51 H 2 XX 0.000000 0.018420 0.000000 0.025120 0.000000
52 H 2 YY 0.000000 -0.018420 0.000000 0.025120 0.000000
53 H 2 ZZ 0.000000 0.000000 0.000000 -0.050240 0.000000
54 H 2 XY 0.000000 0.000000 -0.021269 0.000000 0.000000
55 H 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
56 H 2 YZ 0.000000 0.000000 0.000000 0.000000 -0.308185
57 H 2 XX 0.000000 0.014305 0.000000 0.035278 0.000000
58 H 2 YY 0.000000 -0.014305 0.000000 0.035278 0.000000
59 H 2 ZZ 0.000000 0.000000 0.000000 -0.070556 0.000000
60 H 2 XY 0.000000 0.000000 -0.016518 0.000000 0.000000
61 H 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
62 H 2 YZ 0.000000 0.000000 0.000000 0.000000 0.107906
63 H 2 XXX -0.790946 0.000000 0.000000 0.000000 0.000000
64 H 2 YYY 0.000000 0.000000 0.000000 0.000000 -0.003811
65 H 2 ZZZ 0.000000 0.000000 0.000000 1.003779 0.000000
66 H 2 XXY 0.000000 0.000000 0.000000 0.000000 -0.001704
67 H 2 XXZ 0.000000 -0.868518 0.000000 -0.673355 0.000000
68 H 2 YYX 1.061165 0.000000 0.000000 0.000000 0.000000
69 H 2 YYZ 0.000000 0.868518 0.000000 -0.673355 0.000000
70 H 2 ZZX 0.000000 0.000000 0.000000 0.000000 0.000000
71 H 2 ZZY 0.000000 0.000000 0.000000 0.000000 0.006817
72 H 2 XYZ 0.000000 0.000000 1.002878 0.000000 0.000000
56 57 58 59 60
7.9929 8.0818 8.3509 8.3509 8.5731
B1 A1 A2 A1 B2
1 LI 1 S 0.000000 1.175446 0.000000 0.000000 0.000000
2 LI 1 S 0.000000 -0.140689 0.000000 0.000000 0.000000
3 LI 1 S 0.000000 0.190738 0.000000 0.000000 0.000000
4 LI 1 S 0.000000 0.065054 0.000000 0.000000 0.000000
5 LI 1 S 0.000000 -1.628071 0.000000 0.000000 0.000000
6 LI 1 X -0.108255 0.000000 0.000000 0.000000 0.000000
7 LI 1 Y 0.000000 0.000000 0.000000 0.000000 -0.531831
8 LI 1 Z 0.000000 -0.069700 0.000000 0.000000 0.000000
9 LI 1 X -0.036758 0.000000 0.000000 0.000000 0.000000
10 LI 1 Y 0.000000 0.000000 0.000000 0.000000 0.328765
11 LI 1 Z 0.000000 -0.281361 0.000000 0.000000 0.000000
12 LI 1 X 0.024175 0.000000 0.000000 0.000000 0.000000
13 LI 1 Y 0.000000 0.000000 0.000000 0.000000 -0.028752
14 LI 1 Z 0.000000 0.026929 0.000000 0.000000 0.000000
15 LI 1 XX 0.000000 -0.080998 0.000000 0.048199 0.000000
16 LI 1 YY 0.000000 -0.080998 0.000000 -0.048199 0.000000
17 LI 1 ZZ 0.000000 0.161995 0.000000 0.000000 0.000000
18 LI 1 XY 0.000000 0.000000 0.055655 0.000000 0.000000
19 LI 1 XZ -0.026085 0.000000 0.000000 0.000000 0.000000
20 LI 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.367795
21 LI 1 XX 0.000000 0.076368 0.000000 0.001534 0.000000
22 LI 1 YY 0.000000 0.076368 0.000000 -0.001534 0.000000
23 LI 1 ZZ 0.000000 -0.152737 0.000000 0.000000 0.000000
24 LI 1 XY 0.000000 0.000000 0.001772 0.000000 0.000000
25 LI 1 XZ -0.135939 0.000000 0.000000 0.000000 0.000000
26 LI 1 YZ 0.000000 0.000000 0.000000 0.000000 0.026635
27 LI 1 XXX 0.047139 0.000000 0.000000 0.000000 0.000000
28 LI 1 YYY 0.000000 0.000000 0.000000 0.000000 0.146205
29 LI 1 ZZZ 0.000000 0.122522 0.000000 0.000000 0.000000
30 LI 1 XXY 0.000000 0.000000 0.000000 0.000000 0.065385
31 LI 1 XXZ 0.000000 -0.082190 0.000000 0.088100 0.000000
32 LI 1 YYX 0.021081 0.000000 0.000000 0.000000 0.000000
33 LI 1 YYZ 0.000000 -0.082190 0.000000 -0.088100 0.000000
34 LI 1 ZZX -0.084325 0.000000 0.000000 0.000000 0.000000
35 LI 1 ZZY 0.000000 0.000000 0.000000 0.000000 -0.261539
36 LI 1 XYZ 0.000000 0.000000 0.101729 0.000000 0.000000
37 H 2 S 0.000000 -0.559915 0.000000 0.000000 0.000000
38 H 2 S 0.000000 0.116511 0.000000 0.000000 0.000000
39 H 2 S 0.000000 -0.157564 0.000000 0.000000 0.000000
40 H 2 S 0.000000 0.012582 0.000000 0.000000 0.000000
41 H 2 S 0.000000 1.107540 0.000000 0.000000 0.000000
42 H 2 X 1.617165 0.000000 0.000000 0.000000 0.000000
43 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.477452
44 H 2 Z 0.000000 -1.608470 0.000000 0.000000 0.000000
45 H 2 X -1.604774 0.000000 0.000000 0.000000 0.000000
46 H 2 Y 0.000000 0.000000 0.000000 0.000000 -0.608826
47 H 2 Z 0.000000 1.667580 0.000000 0.000000 0.000000
48 H 2 X 0.774520 0.000000 0.000000 0.000000 0.000000
49 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.679710
50 H 2 Z 0.000000 -0.794904 0.000000 0.000000 0.000000
51 H 2 XX 0.000000 -0.196560 0.000000 1.071335 0.000000
52 H 2 YY 0.000000 -0.196560 0.000000 -1.071335 0.000000
53 H 2 ZZ 0.000000 0.393120 0.000000 0.000000 0.000000
54 H 2 XY 0.000000 0.000000 1.237071 0.000000 0.000000
55 H 2 XZ -0.308185 0.000000 0.000000 0.000000 0.000000
56 H 2 YZ 0.000000 0.000000 0.000000 0.000000 1.232053
57 H 2 XX 0.000000 0.085529 0.000000 -0.558733 0.000000
58 H 2 YY 0.000000 0.085529 0.000000 0.558733 0.000000
59 H 2 ZZ 0.000000 -0.171057 0.000000 0.000000 0.000000
60 H 2 XY 0.000000 0.000000 -0.645169 0.000000 0.000000
61 H 2 XZ 0.107906 0.000000 0.000000 0.000000 0.000000
62 H 2 YZ 0.000000 0.000000 0.000000 0.000000 -0.779883
63 H 2 XXX -0.003811 0.000000 0.000000 0.000000 0.000000
64 H 2 YYY 0.000000 0.000000 0.000000 0.000000 -0.028234
65 H 2 ZZZ 0.000000 0.003197 0.000000 0.000000 0.000000
66 H 2 XXY 0.000000 0.000000 0.000000 0.000000 -0.012627
67 H 2 XXZ 0.000000 -0.002145 0.000000 0.024970 0.000000
68 H 2 YYX -0.001704 0.000000 0.000000 0.000000 0.000000
69 H 2 YYZ 0.000000 -0.002145 0.000000 -0.024970 0.000000
70 H 2 ZZX 0.006817 0.000000 0.000000 0.000000 0.000000
71 H 2 ZZY 0.000000 0.000000 0.000000 0.000000 0.050507
72 H 2 XYZ 0.000000 0.000000 0.028833 0.000000 0.000000
61 62
8.5731 8.6581
B1 A1
1 LI 1 S 0.000000 -2.443236
2 LI 1 S 0.000000 0.413886
3 LI 1 S 0.000000 -0.740948
4 LI 1 S 0.000000 0.034053
5 LI 1 S 0.000000 2.885123
6 LI 1 X -0.531831 0.000000
7 LI 1 Y 0.000000 0.000000
8 LI 1 Z 0.000000 2.634914
9 LI 1 X 0.328765 0.000000
10 LI 1 Y 0.000000 0.000000
11 LI 1 Z 0.000000 -2.000288
12 LI 1 X -0.028752 0.000000
13 LI 1 Y 0.000000 0.000000
14 LI 1 Z 0.000000 0.161037
15 LI 1 XX 0.000000 -0.289639
16 LI 1 YY 0.000000 -0.289639
17 LI 1 ZZ 0.000000 0.579278
18 LI 1 XY 0.000000 0.000000
19 LI 1 XZ -0.367795 0.000000
20 LI 1 YZ 0.000000 0.000000
21 LI 1 XX 0.000000 0.051438
22 LI 1 YY 0.000000 0.051438
23 LI 1 ZZ 0.000000 -0.102877
24 LI 1 XY 0.000000 0.000000
25 LI 1 XZ 0.026635 0.000000
26 LI 1 YZ 0.000000 0.000000
27 LI 1 XXX 0.146205 0.000000
28 LI 1 YYY 0.000000 0.000000
29 LI 1 ZZZ 0.000000 0.093535
30 LI 1 XXY 0.000000 0.000000
31 LI 1 XXZ 0.000000 -0.062745
32 LI 1 YYX 0.065385 0.000000
33 LI 1 YYZ 0.000000 -0.062745
34 LI 1 ZZX -0.261539 0.000000
35 LI 1 ZZY 0.000000 0.000000
36 LI 1 XYZ 0.000000 0.000000
37 H 2 S 0.000000 0.630763
38 H 2 S 0.000000 0.663065
39 H 2 S 0.000000 -0.197297
40 H 2 S 0.000000 0.045918
41 H 2 S 0.000000 -1.718780
42 H 2 X 0.477452 0.000000
43 H 2 Y 0.000000 0.000000
44 H 2 Z 0.000000 0.613105
45 H 2 X -0.608826 0.000000
46 H 2 Y 0.000000 0.000000
47 H 2 Z 0.000000 -0.847916
48 H 2 X 0.679710 0.000000
49 H 2 Y 0.000000 0.000000
50 H 2 Z 0.000000 1.273246
51 H 2 XX 0.000000 -0.609956
52 H 2 YY 0.000000 -0.609956
53 H 2 ZZ 0.000000 1.219911
54 H 2 XY 0.000000 0.000000
55 H 2 XZ 1.232053 0.000000
56 H 2 YZ 0.000000 0.000000
57 H 2 XX 0.000000 0.417945
58 H 2 YY 0.000000 0.417945
59 H 2 ZZ 0.000000 -0.835890
60 H 2 XY 0.000000 0.000000
61 H 2 XZ -0.779883 0.000000
62 H 2 YZ 0.000000 0.000000
63 H 2 XXX -0.028234 0.000000
64 H 2 YYY 0.000000 0.000000
65 H 2 ZZZ 0.000000 0.077333
66 H 2 XXY 0.000000 0.000000
67 H 2 XXZ 0.000000 -0.051877
68 H 2 YYX -0.012627 0.000000
69 H 2 YYZ 0.000000 -0.051877
70 H 2 ZZX 0.050507 0.000000
71 H 2 ZZY 0.000000 0.000000
72 H 2 XYZ 0.000000 0.000000
...... END OF ROHF CALCULATION ......
CPU 0: STEP CPU TIME= 0.39 TOTAL CPU TIME= 0.4 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 89.58%
----------------------------------------------------------------
PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1.5640017754
TWO ELECTRON ENERGY = 0.4814819907
NUCLEAR REPULSION ENERGY = 0.3317933721
------------------
TOTAL ENERGY = -0.7507264125
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.4814819907
NUCLEUS-ELECTRON POTENTIAL ENERGY = -2.1994509240
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.3317933721
------------------
TOTAL POTENTIAL ENERGY = -1.3861755612
TOTAL KINETIC ENERGY = 0.6354491487
VIRIAL RATIO (V/T) = 2.1814106827
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
1
2.000000
1 0.728720
2 1.271280
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 LI 0.20 0.14 0.02 0.00 0.00 0.00 0.00 0.36
2 H 0.64 0.00 0.00 -0.00 0.00 0.00 0.00 0.64
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 LI 0.20 0.14 0.02 0.00 0.00 0.00 0.00 0.36
2 H 0.64 0.00 0.00 -0.00 0.00 0.00 0.00 0.64
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 LI 0.000000 0.000000
2 H 0.000000 0.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 LI 1 S 0.74225 0.08307
2 LI 1 S 0.11141 0.02508
3 LI 1 S -0.00105 0.00052
4 LI 1 S -0.00049 0.00023
5 LI 1 S -0.45679 0.07366
6 LI 1 X 0.00000 0.00000
7 LI 1 Y 0.00000 0.00000
8 LI 1 Z 0.46670 0.13479
9 LI 1 X 0.00000 0.00000
10 LI 1 Y 0.00000 0.00000
11 LI 1 Z -0.20338 0.06261
12 LI 1 X 0.00000 0.00000
13 LI 1 Y 0.00000 0.00000
14 LI 1 Z 0.02555 0.02191
15 LI 1 XX 0.02386 0.03470
16 LI 1 YY 0.00000 0.03470
17 LI 1 ZZ 0.00000 0.12332
18 LI 1 XY 0.00000 0.00000
19 LI 1 XZ 0.00000 0.00000
20 LI 1 YZ 0.00000 0.00000
21 LI 1 XX 0.01439 0.02305
22 LI 1 YY 0.00000 0.02305
23 LI 1 ZZ 0.00000 0.12369
24 LI 1 XY 0.00000 0.00000
25 LI 1 XZ 0.00000 0.00000
26 LI 1 YZ 0.00000 0.00000
27 LI 1 XXX 0.00000 0.00000
28 LI 1 YYY 0.00000 0.00000
29 LI 1 ZZZ 0.00000 0.09872
30 LI 1 XXY 0.00628 0.00000
31 LI 1 XXZ 0.00000 0.01689
32 LI 1 YYX 0.00000 0.00000
33 LI 1 YYZ 0.00000 0.01689
34 LI 1 ZZX 0.00000 0.00000
35 LI 1 ZZY 0.00000 0.00000
36 LI 1 XYZ 0.00000 0.00000
37 H 2 S 1.50460 0.30345
38 H 2 S 0.02927 0.01713
39 H 2 S 0.00186 0.00074
40 H 2 S 0.00002 0.00705
41 H 2 S -0.26496 0.24783
42 H 2 X 0.00000 0.00000
43 H 2 Y 0.00000 0.00000
44 H 2 Z 0.00003 0.00005
45 H 2 X 0.00000 0.00000
46 H 2 Y 0.00000 0.00000
47 H 2 Z 0.00083 0.00110
48 H 2 X 0.00000 0.00000
49 H 2 Y 0.00000 0.00000
50 H 2 Z -0.00042 0.00472
51 H 2 XX -0.00000 0.06108
52 H 2 YY 0.00000 0.06108
53 H 2 ZZ 0.00000 0.06138
54 H 2 XY 0.00000 0.00000
55 H 2 XZ 0.00000 0.00000
56 H 2 YZ 0.00000 0.00000
57 H 2 XX 0.00006 0.10230
58 H 2 YY 0.00000 0.10230
59 H 2 ZZ 0.00000 0.13176
60 H 2 XY 0.00000 0.00000
61 H 2 XZ 0.00000 0.00000
62 H 2 YZ 0.00000 0.00000
63 H 2 XXX 0.00000 0.00000
64 H 2 YYY 0.00000 0.00000
65 H 2 ZZZ 0.00000 0.00076
66 H 2 XXY -0.00000 0.00000
67 H 2 XXZ 0.00000 0.00021
68 H 2 YYX 0.00000 0.00000
69 H 2 YYZ 0.00000 0.00021
70 H 2 ZZX 0.00000 0.00000
71 H 2 ZZY 0.00000 0.00000
72 H 2 XYZ 0.00000 0.00000
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2
1 0.3062474
2 0.4224733 0.8488060
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 LI 0.728721 0.271279 0.896867 0.103133
2 H 1.271279 -0.271279 1.103133 -0.103133
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 LI 0.40 0.29 0.04 0.01 0.00 0.00 0.00 0.73
2 H 1.27 0.00 0.00 -0.00 0.00 0.00 0.00 1.27
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.595 0.926
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 LI 0.926 0.926 -0.000
2 H 0.926 0.926 -0.000
-----------------------------------------
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
SPIN DENS ALPHA DENS BETA DENS
1 LI 1.0 0.0000000 0.00019 0.00019
2 H 1.0 0.0000000 0.11970 0.11970
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.378561 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 -6.048782 6.048782
...... END OF PROPERTY EVALUATION ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.4 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 78.57%
580000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 13 17:09:08 2015
DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 0.412 + 0.39 = 0.452
1: 0.567 + 0.39 = 0.607
2: 0.552 + 0.53 = 0.606
3: 0.566 + 0.41 = 0.608
4: 0.557 + 0.49 = 0.607
5: 0.564 + 0.42 = 0.607
6: 0.563 + 0.44 = 0.608
7: 0.566 + 0.40 = 0.607
8: 2.500 + 0.106 = 2.607
9: 2.444 + 0.161 = 2.606
10: 2.512 + 0.93 = 2.606
11: 2.533 + 0.71 = 2.605
12: 2.497 + 0.107 = 2.605
13: 2.535 + 0.69 = 2.605
14: 2.465 + 0.140 = 2.606
15: 2.499 + 0.106 = 2.606
----------------------------------------
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