PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-03 20:53:54 +01:00
Code Releases Activity
9e29a56ed3
QuantumPackage/tests/input/cu_nh3_4_2plus.gms.out

2756 lines
170 KiB
Plaintext
Raw Normal View History

Initial commit
2019-01-25 11:39:31 +01:00
----- GAMESS execution script 'rungms' -----
This job is running on host quad7
under operating system Linux at Wed Nov 15 13:27:29 CET 2017
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/sda1 1922860892 1593693036 231492132 88% /scr
GAMESS temporary binary files will be written to /scr/giner
GAMESS supplementary output files will be written to /scr/giner
Copying input file ROHF_Ag.inp to your run's scratch directory...
Distributed Data Interface kickoff program.
Initiating 1 compute processes on 1 nodes to run the following command:
/opt/gamess/gamess.00.x ROHF_Ag
******************************************************
* GAMESS VERSION = 5 DEC 2014 (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 LINUX 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, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN,
CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, 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, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY:
JOE IVANIC, AARON WEST, 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
NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
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: ANNA POMOGAEVA, 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
UNIVERSITY OF COPENHAGEN: CASPER STEINMANN
TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
EXECUTION OF GAMESS BEGUN Wed Nov 15 13:27:29 2017
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL
INPUT CARD> EXETYP= RUN
INPUT CARD> COORD= UNIQUE UNITS= BOHR
INPUT CARD> RUNTYP= ENERGY
INPUT CARD> SCFTYP= ROHF
INPUT CARD> CITYP= NONE
INPUT CARD> MULT= 2
INPUT CARD> ICHARG= +2
INPUT CARD> MAXIT=200
INPUT CARD> ISPHER=1
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $SYSTEM
INPUT CARD> MEMORY=350000000
INPUT CARD> MEMDDI=200
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $GUESS
INPUT CARD> GUESS=MOREAD
INPUT CARD> NORB=87
INPUT CARD> $END
INPUT CARD> NORDER=1
INPUT CARD> IORDER(34)=31
INPUT CARD> IORDER(31)=34
INPUT CARD>
INPUT CARD> $SCF
INPUT CARD> DAMP=.F. SOSCF=.F. DEM=.F. SHIFT=.T.
INPUT CARD> DIRSCF=.F. EXTRAP=.F. DIIS=.T. NOCONV=.F.
INPUT CARD> COUPLE=.F. RSTRCT=.T.
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $TRANS
INPUT CARD> DIRTRF=.FALSE.
INPUT CARD> AOINTS=DIST
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $MCSCF
INPUT CARD> FOCAS=.F. SOSCF=.F. FULLNR=.T.
INPUT CARD> CISTEP=GUGA EKT=.F. QUAD=.F. JACOBI=.f.
INPUT CARD> MAXIT=1000
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $DRT
INPUT CARD> NMCC=21 NDOC=10 NALP=1 NVAL=4 NEXT=0 ISTSYM=1
INPUT CARD> GROUP=C1
INPUT CARD> IEXCIT=2
INPUT CARD> MXNINT=6000000
INPUT CARD> NPRT=2
INPUT CARD> $END
INPUT CARD>
350000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=N31 IGAUSS= 6 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
BLALA
THE POINT GROUP OF THE MOLECULE IS DN
THE ORDER OF THE PRINCIPAL AXIS IS 2
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
CU 29.0 0.0000000000 0.0000000000 0.0000000000
N 7.0 -2.6951374965 0.0000000000 2.6951374965
N 7.0 2.6951374965 0.0000000000 -2.6951374965
N 7.0 -2.6951374965 0.0000000000 -2.6951374965
N 7.0 2.6951374965 0.0000000000 2.6951374965
H 1.0 -3.2517012440 -1.7594000000 3.2517012440
H 1.0 3.2517012440 -1.7594000000 -3.2517012440
H 1.0 -3.2517012440 1.7594000000 -3.2517012440
H 1.0 3.2517012440 1.7594000000 3.2517012440
H 1.0 -4.3293319785 0.8793000000 2.1740705094
H 1.0 4.3293319785 0.8793000000 -2.1740705094
H 1.0 -4.3293319785 -0.8793000000 -2.1740705094
H 1.0 4.3293319785 -0.8793000000 2.1740705094
H 1.0 -2.1740705094 0.8793000000 4.3293319785
H 1.0 2.1740705094 0.8793000000 -4.3293319785
H 1.0 -2.1740705094 -0.8793000000 -4.3293319785
H 1.0 2.1740705094 -0.8793000000 4.3293319785
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 CU 2 N 3 N 4 N 5 N
1 CU 0.0000000 2.0169591 * 2.0169591 * 2.0169591 * 2.0169591 *
2 N 2.0169591 * 0.0000000 4.0339182 2.8524109 * 2.8524109 *
3 N 2.0169591 * 4.0339182 0.0000000 2.8524109 * 2.8524109 *
4 N 2.0169591 * 2.8524109 * 2.8524109 * 0.0000000 4.0339182
5 N 2.0169591 * 2.8524109 * 2.8524109 * 4.0339182 0.0000000
6 H 2.6054987 * 1.0199560 * 4.5467773 3.2949579 3.2949579
7 H 2.6054987 * 4.5467773 1.0199560 * 3.2949579 3.2949579
8 H 2.6054987 * 3.2949579 3.2949579 1.0199560 * 4.5467773
9 H 2.6054987 * 3.2949579 3.2949579 4.5467773 1.0199560 *
10 H 2.6055124 * 1.0199912 * 4.5467852 2.7574627 * 3.7563330
11 H 2.6055124 * 4.5467852 1.0199912 * 3.7563330 2.7574627 *
12 H 2.6055124 * 2.7574627 * 3.7563330 1.0199912 * 4.5467852
13 H 2.6055124 * 3.7563330 2.7574627 * 4.5467852 1.0199912 *
14 H 2.6055124 * 1.0199912 * 4.5467852 3.7563330 2.7574627 *
15 H 2.6055124 * 4.5467852 1.0199912 * 2.7574627 * 3.7563330
16 H 2.6055124 * 3.7563330 2.7574627 * 1.0199912 * 4.5467852
17 H 2.6055124 * 2.7574627 * 3.7563330 4.5467852 1.0199912 *
6 H 7 H 8 H 9 H 10 H
1 CU 2.6054987 * 2.6054987 * 2.6054987 * 2.6054987 * 2.6055124 *
2 N 1.0199560 * 4.5467773 3.2949579 3.2949579 1.0199912 *
3 N 4.5467773 1.0199560 * 3.2949579 3.2949579 4.5467852
4 N 3.2949579 3.2949579 1.0199560 * 4.5467773 2.7574627 *
5 N 3.2949579 3.2949579 4.5467773 1.0199560 * 3.7563330
6 H 0.0000000 4.8669490 3.9129141 3.9129141 1.6124990 *
7 H 4.8669490 0.0000000 3.9129141 3.9129141 5.1271186
8 H 3.9129141 3.9129141 0.0000000 4.8669490 2.9640948 *
9 H 3.9129141 3.9129141 4.8669490 0.0000000 4.0787151
10 H 1.6124990 * 5.1271186 2.9640948 * 4.0787151 0.0000000
11 H 5.1271186 1.6124990 * 4.0787151 2.9640948 * 5.1272549
12 H 2.9640948 * 4.0787151 1.6124990 * 5.1271186 2.4820051 *
13 H 4.0787151 2.9640948 * 5.1271186 1.6124990 * 4.6755179
14 H 1.6124990 * 5.1271186 4.0787151 2.9640948 * 1.6129323 *
15 H 5.1271186 1.6124990 * 2.9640948 * 4.0787151 4.8669490
16 H 4.0787151 2.9640948 * 1.6124990 * 5.1271186 3.7430480
17 H 2.9640948 * 4.0787151 5.1271186 1.6124990 * 3.7430480
11 H 12 H 13 H 14 H 15 H
1 CU 2.6055124 * 2.6055124 * 2.6055124 * 2.6055124 * 2.6055124 *
2 N 4.5467852 2.7574627 * 3.7563330 1.0199912 * 4.5467852
3 N 1.0199912 * 3.7563330 2.7574627 * 4.5467852 1.0199912 *
4 N 3.7563330 1.0199912 * 4.5467852 3.7563330 2.7574627 *
5 N 2.7574627 * 4.5467852 1.0199912 * 2.7574627 * 3.7563330
6 H 5.1271186 2.9640948 * 4.0787151 1.6124990 * 5.1271186
7 H 1.6124990 * 4.0787151 2.9640948 * 5.1271186 1.6124990 *
8 H 4.0787151 1.6124990 * 5.1271186 4.0787151 2.9640948 *
9 H 2.9640948 * 5.1271186 1.6124990 * 2.9640948 * 4.0787151
10 H 5.1272549 2.4820051 * 4.6755179 1.6129323 * 4.8669490
11 H 0.0000000 4.6755179 2.4820051 * 4.8669490 1.6129323 *
12 H 4.6755179 0.0000000 5.1272549 3.7430480 3.7430480
13 H 2.4820051 * 5.1272549 0.0000000 3.7430480 3.7430480
14 H 4.8669490 3.7430480 3.7430480 0.0000000 5.1272549
15 H 1.6129323 * 3.7430480 3.7430480 5.1272549 0.0000000
16 H 3.7430480 1.6129323 * 4.8669490 4.6755179 2.4820051 *
17 H 3.7430480 4.8669490 1.6129323 * 2.4820051 * 4.6755179
16 H 17 H
1 CU 2.6055124 * 2.6055124 *
2 N 3.7563330 2.7574627 *
3 N 2.7574627 * 3.7563330
4 N 1.0199912 * 4.5467852
5 N 4.5467852 1.0199912 *
6 H 4.0787151 2.9640948 *
7 H 2.9640948 * 4.0787151
8 H 1.6124990 * 5.1271186
9 H 5.1271186 1.6124990 *
10 H 3.7430480 3.7430480
11 H 3.7430480 3.7430480
12 H 1.6129323 * 4.8669490
13 H 4.8669490 1.6129323 *
14 H 4.6755179 2.4820051 *
15 H 2.4820051 * 4.6755179
16 H 0.0000000 5.1272549
17 H 5.1272549 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)
CU
1 S 1 76794.3800000 0.001748161083
1 S 2 11530.7000000 0.013396020638
1 S 3 2626.5750000 0.066108853150
1 S 4 740.4903000 0.229826510951
1 S 5 237.3528000 0.478767522812
1 S 6 81.1581800 0.353073916823
2 L 7 1610.8140000 0.002364054998 0.003963306847
2 L 8 383.6367000 0.031536349971 0.031102228803
2 L 9 124.1733000 0.126945199883 0.136134994761
2 L 10 46.7467800 -0.022628399979 0.349291386558
2 L 11 19.0656900 -0.619207999430 0.462477982202
2 L 12 7.8715670 -0.458539299578 0.202010192226
3 L 13 64.4573200 -0.004331075387 -0.007523724515
3 L 14 21.8521200 0.074123076623 -0.029756868084
3 L 15 9.4053430 0.254210822713 0.068496535589
3 L 16 3.9991680 -0.287484325686 0.402714074065
3 L 17 1.6702970 -0.729143665148 0.490848968389
3 L 18 0.6596270 -0.211395118888 0.175926788670
4 L 19 2.6000880 0.050275770029 -0.170291095031
4 L 20 0.9630940 0.265004000152 0.093101327283
4 L 21 0.1361610 -1.120155000642 0.981433571362
5 L 22 0.0473320 1.000000000000 1.000000000000
6 D 23 30.8534100 0.091999053845
6 D 24 8.2649850 0.398502116657
6 D 25 2.4953320 0.691789728916
7 D 26 0.6676580 1.000000000000
N
17 S 27 4173.5114600 0.001834772160
17 S 28 627.4579110 0.013994627002
17 S 29 142.9020930 0.068586551812
17 S 30 40.2343293 0.232240873040
17 S 31 12.8202129 0.469069948082
17 S 32 4.3904370 0.360455199063
18 L 33 11.6263619 -0.114961181702 0.067579743878
18 L 34 2.7162798 -0.169117478561 0.323907295893
18 L 35 0.7722184 1.145851947027 0.740895139755
19 L 36 0.2120315 1.000000000000 1.000000000000
H
26 S 37 18.7311370 0.033494604338
26 S 38 2.8253944 0.234726953484
26 S 39 0.6401217 0.813757326146
27 S 40 0.1612778 1.000000000000
H
34 S 41 18.7311370 0.033494604338
34 S 42 2.8253944 0.234726953484
34 S 43 0.6401217 0.813757326146
35 S 44 0.1612778 1.000000000000
H
42 S 45 18.7311370 0.033494604338
42 S 46 2.8253944 0.234726953484
42 S 47 0.6401217 0.813757326146
43 S 48 0.1612778 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 43
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 89
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 = 67
CHARGE OF MOLECULE = 2
SPIN MULTIPLICITY = 2
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 34
NUMBER OF OCCUPIED ORBITALS (BETA ) = 33
TOTAL NUMBER OF ATOMS = 17
THE NUCLEAR REPULSION ENERGY IS 425.1940993151
$CONTRL OPTIONS
---------------
SCFTYP=ROHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
DFTTYP=NONE TDDFT =NONE
MULT = 2 ICHARG= 2 NZVAR = 0 COORD =UNIQUE
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =BOHR
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= 350000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 200 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 200000000 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 550000000 WORDS.
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
----------------
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
LEVEL SHIFTING IN EFFECT
RESTRICTION OF ORBITAL MIXING IN EFFECT
DIIS IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 89 2 1
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0
CUTOFF = 1.0E-09 MPTRAN = 0
DIRTRF = F AOINTS =DIST
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
------------------------------------------
THE POINT GROUP IS DN , 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 87
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 24 B1 = 21 B3 = 21 B2 = 21
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.12 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 92.31%
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 92.86%
-------------
GUESS OPTIONS
-------------
GUESS =MOREAD NORB = 87 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 MOREAD ROUTINE.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 89
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 2
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 87
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S).
34 ORBITALS ARE OCCUPIED ( 13 CORE ORBITALS).
14=A 15=B1 16=B3 17=B2 18=A 19=B2 20=B3
21=B1 22=B3 23=B1 24=A 25=B2 26=A 27=B2
28=B3 29=B1 30=B3 31=B1 32=A 33=A 34=B2
35=A 36=A 37=B3 38=B1 39=B3 40=A 41=A
42=A 43=A 44=A
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S).
33 ORBITALS ARE OCCUPIED ( 13 CORE ORBITALS).
14=A 15=B1 16=B3 17=B2 18=A 19=B2 20=B3
21=B1 22=B3 23=B1 24=A 25=B2 26=A 27=B2
28=B3 29=B1 30=B3 31=B1 32=A 33=A 34=B2
35=A 36=A 37=B3 38=B1 39=B3 40=A 41=A
42=A 43=A
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 87.50%
----------------------
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
--------------------
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91342 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 3951 INTEGRALS, T= 0.01
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2074
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 5929
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC =14065
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC =14065
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =14065
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =14065
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =14065
II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC =14065
II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC =14065
II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC =14065
II,JST,KST,LST = 16 1 1 1 NREC = 1 INTLOC =14065
II,JST,KST,LST = 17 1 1 1 NREC = 1 INTLOC =14065
II,JST,KST,LST = 18 1 1 1 NREC = 2 INTLOC = 4018
II,JST,KST,LST = 19 1 1 1 NREC = 6 INTLOC = 7222
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 2051
II,JST,KST,LST = 21 1 1 1 NREC = 19 INTLOC = 2051
II,JST,KST,LST = 22 1 1 1 NREC = 19 INTLOC = 2051
II,JST,KST,LST = 23 1 1 1 NREC = 19 INTLOC = 2051
II,JST,KST,LST = 24 1 1 1 NREC = 19 INTLOC = 2051
II,JST,KST,LST = 25 1 1 1 NREC = 19 INTLOC = 2051
II,JST,KST,LST = 26 1 1 1 NREC = 19 INTLOC = 2051
II,JST,KST,LST = 27 1 1 1 NREC = 26 INTLOC = 4759
II,JST,KST,LST = 28 1 1 1 NREC = 37 INTLOC = 4005
II,JST,KST,LST = 29 1 1 1 NREC = 37 INTLOC = 4005
II,JST,KST,LST = 30 1 1 1 NREC = 37 INTLOC = 4005
II,JST,KST,LST = 31 1 1 1 NREC = 37 INTLOC = 4005
II,JST,KST,LST = 32 1 1 1 NREC = 37 INTLOC = 4005
II,JST,KST,LST = 33 1 1 1 NREC = 37 INTLOC = 4005
II,JST,KST,LST = 34 1 1 1 NREC = 37 INTLOC = 4005
II,JST,KST,LST = 35 1 1 1 NREC = 47 INTLOC = 983
II,JST,KST,LST = 36 1 1 1 NREC = 61 INTLOC =14537
II,JST,KST,LST = 37 1 1 1 NREC = 61 INTLOC =14537
II,JST,KST,LST = 38 1 1 1 NREC = 61 INTLOC =14537
II,JST,KST,LST = 39 1 1 1 NREC = 61 INTLOC =14537
II,JST,KST,LST = 40 1 1 1 NREC = 61 INTLOC =14537
II,JST,KST,LST = 41 1 1 1 NREC = 61 INTLOC =14537
II,JST,KST,LST = 42 1 1 1 NREC = 61 INTLOC =14537
II,JST,KST,LST = 43 1 1 1 NREC = 75 INTLOC = 904
SCHWARZ INEQUALITY TEST SKIPPED 27670 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1406679
94 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.33 TOTAL CPU TIME = 0.5 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 97.92%
---------------------------
ROHF SCF CALCULATION
---------------------------
NUCLEAR ENERGY = 425.1940993151
MAXIT =200 NPUNCH= 2 MULT= 2
EXTRAP=F DAMP=F SHIFT=T RSTRCT=T DIIS=T SOSCF=F
DENSITY MATRIX CONV= 1.00E-05
ROHF CANONICALIZATION PARAMETERS
C-C O-O V-V
ALPHA -0.5000 0.5000 1.5000
BETA 1.5000 0.5000 -0.5000
MEMORY REQUIRED FOR UHF/ROHF ITERS= 123264 WORDS.
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING
* * * INITIATING DIIS PROCEDURE * * *
1 0 -1862.9759035833 -1862.9759035833 0.000001601 0.000000367 0.000000000 1.000000000
2 1 -1862.9759035833 0.0000000000 0.000000914 0.000000288 0.000000000 1.000000000
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ROHF ENERGY IS -1862.9759035833 AFTER 2 ITERATIONS
--------------------
SPIN SZ = 0.500
S-SQUARED = 0.750
--------------------
------------
EIGENVECTORS
------------
1 2 3 4 5
-329.3214 -41.3530 -36.1428 -36.1428 -36.1728
A A B1 B3 B2
1 CU 1 S 0.996074 0.307741 0.000000 0.000000 0.000000
2 CU 1 S -0.013701 1.037574 0.000000 0.000000 0.000000
3 CU 1 X 0.000000 -0.000000 0.000000 0.997298 0.000000
4 CU 1 Y 0.000000 -0.000000 0.000000 0.000000 0.996734
5 CU 1 Z 0.000000 -0.000000 0.997298 0.000000 0.000000
6 CU 1 S 0.002496 0.012962 0.000000 0.000000 0.000000
7 CU 1 X 0.000000 -0.000000 0.000000 0.007370 0.000000
8 CU 1 Y 0.000000 -0.000000 0.000000 0.000000 0.009145
9 CU 1 Z 0.000000 -0.000000 0.007370 0.000000 0.000000
10 CU 1 S -0.001377 -0.003553 0.000000 0.000000 0.000000
11 CU 1 X 0.000000 -0.000000 0.000000 -0.002933 0.000000
12 CU 1 Y 0.000000 -0.000000 0.000000 0.000000 -0.001358
13 CU 1 Z 0.000000 -0.000000 -0.002933 0.000000 0.000000
14 CU 1 S -0.000491 -0.001638 0.000000 0.000000 0.000000
15 CU 1 X 0.000000 -0.000000 0.000000 0.000992 0.000000
16 CU 1 Y 0.000000 -0.000000 0.000000 0.000000 0.000649
17 CU 1 Z 0.000000 -0.000000 0.000992 0.000000 0.000000
18 CU 1 XX -0.000015 0.000060 0.000000 0.000000 0.000000
19 CU 1 YY 0.000030 -0.000119 0.000000 0.000000 0.000000
20 CU 1 ZZ -0.000015 0.000060 0.000000 0.000000 0.000000
21 CU 1 XY 0.000000 -0.000000 -0.000001 0.000000 0.000000
22 CU 1 XZ 0.000000 -0.000000 0.000000 0.000000 0.000002
23 CU 1 YZ 0.000000 -0.000000 0.000000 -0.000001 0.000000
24 CU 1 XX 0.000051 0.000295 0.000000 0.000000 0.000000
25 CU 1 YY -0.000101 -0.000591 0.000000 0.000000 0.000000
26 CU 1 ZZ 0.000051 0.000295 0.000000 0.000000 0.000000
27 CU 1 XY 0.000000 -0.000000 0.000005 0.000000 0.000000
28 CU 1 XZ 0.000000 -0.000000 0.000000 0.000000 -0.000009
29 CU 1 YZ 0.000000 -0.000000 0.000000 0.000005 0.000000
30 N 2 S 0.000012 0.000030 -0.000028 0.000028 -0.000000
31 N 2 S 0.000116 0.000261 -0.000212 0.000212 -0.000003
32 N 2 X -0.000012 -0.000030 -0.000009 -0.000045 0.000006
33 N 2 Y 0.000003 0.000002 -0.000002 0.000002 -0.000038
34 N 2 Z 0.000012 0.000030 -0.000045 -0.000009 -0.000006
35 N 2 S -0.000414 -0.000994 0.001050 -0.001050 0.000039
36 N 2 X -0.000073 -0.000171 0.000556 -0.000046 -0.000023
37 N 2 Y -0.000012 -0.000012 0.000015 -0.000015 0.000292
38 N 2 Z 0.000073 0.000171 -0.000046 0.000556 0.000023
39 N 3 S 0.000012 0.000030 0.000028 -0.000028 -0.000000
40 N 3 S 0.000116 0.000261 0.000212 -0.000212 -0.000003
41 N 3 X 0.000012 0.000030 -0.000009 -0.000045 -0.000006
42 N 3 Y 0.000003 0.000002 0.000002 -0.000002 -0.000038
43 N 3 Z -0.000012 -0.000030 -0.000045 -0.000009 0.000006
44 N 3 S -0.000414 -0.000994 -0.001050 0.001050 0.000039
45 N 3 X 0.000073 0.000171 0.000556 -0.000046 0.000023
46 N 3 Y -0.000012 -0.000012 -0.000015 0.000015 0.000292
47 N 3 Z -0.000073 -0.000171 -0.000046 0.000556 -0.000023
48 N 4 S 0.000012 0.000030 0.000028 0.000028 0.000000
49 N 4 S 0.000116 0.000261 0.000212 0.000212 0.000003
50 N 4 X -0.000012 -0.000030 0.000009 -0.000045 -0.000006
51 N 4 Y -0.000003 -0.000002 -0.000002 -0.000002 -0.000038
52 N 4 Z -0.000012 -0.000030 -0.000045 0.000009 -0.000006
53 N 4 S -0.000414 -0.000994 -0.001050 -0.001050 -0.000039
54 N 4 X -0.000073 -0.000171 -0.000556 -0.000046 0.000023
55 N 4 Y 0.000012 0.000012 0.000015 0.000015 0.000292
56 N 4 Z -0.000073 -0.000171 -0.000046 -0.000556 0.000023
57 N 5 S 0.000012 0.000030 -0.000028 -0.000028 0.000000
58 N 5 S 0.000116 0.000261 -0.000212 -0.000212 0.000003
59 N 5 X 0.000012 0.000030 0.000009 -0.000045 0.000006
60 N 5 Y -0.000003 -0.000002 0.000002 0.000002 -0.000038
61 N 5 Z 0.000012 0.000030 -0.000045 0.000009 0.000006
62 N 5 S -0.000414 -0.000994 0.001050 0.001050 -0.000039
63 N 5 X 0.000073 0.000171 -0.000556 -0.000046 -0.000023
64 N 5 Y 0.000012 0.000012 -0.000015 -0.000015 0.000292
65 N 5 Z 0.000073 0.000171 -0.000046 -0.000556 -0.000023
66 H 6 S 0.000038 0.000075 -0.000060 0.000060 0.000036
67 H 6 S 0.000047 0.000189 -0.000096 0.000096 0.000195
68 H 7 S 0.000038 0.000075 0.000060 -0.000060 0.000036
69 H 7 S 0.000047 0.000189 0.000096 -0.000096 0.000195
70 H 8 S 0.000038 0.000075 0.000060 0.000060 -0.000036
71 H 8 S 0.000047 0.000189 0.000096 0.000096 -0.000195
72 H 9 S 0.000038 0.000075 -0.000060 -0.000060 -0.000036
73 H 9 S 0.000047 0.000189 -0.000096 -0.000096 -0.000195
74 H 10 S 0.000032 0.000063 -0.000006 0.000082 -0.000015
75 H 10 S 0.000080 0.000238 0.000041 0.000365 -0.000137
76 H 11 S 0.000032 0.000063 0.000006 -0.000082 -0.000015
77 H 11 S 0.000080 0.000238 -0.000041 -0.000365 -0.000137
78 H 12 S 0.000032 0.000063 0.000006 0.000082 0.000015
79 H 12 S 0.000080 0.000238 -0.000041 0.000365 0.000137
80 H 13 S 0.000032 0.000063 -0.000006 -0.000082 0.000015
81 H 13 S 0.000080 0.000238 0.000041 -0.000365 0.000137
82 H 14 S 0.000032 0.000063 -0.000082 0.000006 -0.000015
83 H 14 S 0.000080 0.000238 -0.000365 -0.000041 -0.000137
84 H 15 S 0.000032 0.000063 0.000082 -0.000006 -0.000015
85 H 15 S 0.000080 0.000238 0.000365 0.000041 -0.000137
86 H 16 S 0.000032 0.000063 0.000082 0.000006 0.000015
87 H 16 S 0.000080 0.000238 0.000365 -0.000041 0.000137
88 H 17 S 0.000032 0.000063 -0.000082 -0.000006 0.000015
89 H 17 S 0.000080 0.000238 -0.000365 0.000041 0.000137
6 7 8 9 10
-15.9181 -15.9182 -15.9182 -15.9182 -5.4633
A B1 B3 B2 A
1 CU 1 S -0.000002 -0.000000 -0.000000 -0.000000 -0.115186
2 CU 1 S -0.000110 -0.000000 -0.000000 -0.000000 -0.451924
3 CU 1 X 0.000000 -0.000000 -0.000071 -0.000000 -0.000000
4 CU 1 Y 0.000000 -0.000000 -0.000000 0.000001 -0.000000
5 CU 1 Z 0.000000 0.000071 -0.000000 -0.000000 -0.000000
6 CU 1 S -0.000195 -0.000000 -0.000000 -0.000000 1.084837
7 CU 1 X 0.000000 -0.000000 -0.000203 -0.000000 -0.000000
8 CU 1 Y 0.000000 -0.000000 -0.000000 -0.000002 -0.000000
9 CU 1 Z 0.000000 0.000203 -0.000000 -0.000000 -0.000000
10 CU 1 S -0.002333 -0.000000 -0.000000 -0.000000 -0.002435
11 CU 1 X 0.000000 -0.000000 -0.003222 -0.000000 -0.000000
12 CU 1 Y 0.000000 -0.000000 -0.000000 0.000018 -0.000000
13 CU 1 Z 0.000000 0.003222 -0.000000 -0.000000 -0.000000
14 CU 1 S -0.001391 -0.000000 -0.000000 -0.000000 -0.003889
15 CU 1 X 0.000000 -0.000000 0.002158 -0.000000 -0.000000
16 CU 1 Y 0.000000 -0.000000 -0.000000 0.000072 -0.000000
17 CU 1 Z 0.000000 -0.002158 -0.000000 -0.000000 -0.000000
18 CU 1 XX -0.000024 -0.000000 -0.000000 -0.000000 0.001402
19 CU 1 YY 0.000049 -0.000000 -0.000000 -0.000000 -0.002805
20 CU 1 ZZ -0.000024 -0.000000 -0.000000 -0.000000 0.001402
21 CU 1 XY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
22 CU 1 XZ 0.000000 -0.000000 -0.000000 0.000044 -0.000000
23 CU 1 YZ 0.000000 -0.000000 0.000000 -0.000000 -0.000000
24 CU 1 XX 0.000146 -0.000000 -0.000000 -0.000000 0.002814
25 CU 1 YY -0.000292 -0.000000 -0.000000 -0.000000 -0.005628
26 CU 1 ZZ 0.000146 -0.000000 -0.000000 -0.000000 0.002814
27 CU 1 XY 0.000000 0.000002 -0.000000 -0.000000 -0.000000
28 CU 1 XZ 0.000000 -0.000000 -0.000000 -0.000491 -0.000000
29 CU 1 YZ 0.000000 -0.000000 -0.000002 -0.000000 -0.000000
30 N 2 S 0.498010 0.498026 0.498026 0.498000 0.000169
31 N 2 S 0.011833 0.012129 0.012129 0.011878 -0.000299
32 N 2 X -0.000484 -0.000440 -0.000409 -0.000414 -0.000389
33 N 2 Y -0.000022 -0.000017 -0.000017 -0.000000 -0.000015
34 N 2 Z 0.000484 0.000409 0.000440 0.000414 0.000389
35 N 2 S -0.006017 -0.007056 -0.007056 -0.005821 -0.000707
36 N 2 X 0.000495 0.000147 0.000357 0.000482 0.000070
37 N 2 Y 0.000062 0.000037 0.000037 -0.000039 0.000001
38 N 2 Z -0.000495 -0.000357 -0.000147 -0.000482 -0.000070
39 N 3 S 0.498010 -0.498026 -0.498026 0.498000 0.000169
40 N 3 S 0.011833 -0.012129 -0.012129 0.011878 -0.000299
41 N 3 X 0.000484 -0.000440 -0.000409 0.000414 0.000389
42 N 3 Y -0.000022 0.000017 0.000017 -0.000000 -0.000015
43 N 3 Z -0.000484 0.000409 0.000440 -0.000414 -0.000389
44 N 3 S -0.006017 0.007056 0.007056 -0.005821 -0.000707
45 N 3 X -0.000495 0.000147 0.000357 -0.000482 -0.000070
46 N 3 Y 0.000062 -0.000037 -0.000037 -0.000039 0.000001
47 N 3 Z 0.000495 -0.000357 -0.000147 0.000482 0.000070
48 N 4 S 0.498010 -0.498026 0.498026 -0.498000 0.000169
49 N 4 S 0.011833 -0.012129 0.012129 -0.011878 -0.000299
50 N 4 X -0.000484 0.000440 -0.000409 0.000414 -0.000389
51 N 4 Y 0.000022 -0.000017 0.000017 -0.000000 0.000015
52 N 4 Z -0.000484 0.000409 -0.000440 0.000414 -0.000389
53 N 4 S -0.006017 0.007056 -0.007056 0.005821 -0.000707
54 N 4 X 0.000495 -0.000147 0.000357 -0.000482 0.000070
55 N 4 Y -0.000062 0.000037 -0.000037 -0.000039 -0.000001
56 N 4 Z 0.000495 -0.000357 0.000147 -0.000482 0.000070
57 N 5 S 0.498010 0.498026 -0.498026 -0.498000 0.000169
58 N 5 S 0.011833 0.012129 -0.012129 -0.011878 -0.000299
59 N 5 X 0.000484 0.000440 -0.000409 -0.000414 0.000389
60 N 5 Y 0.000022 0.000017 -0.000017 -0.000000 0.000015
61 N 5 Z 0.000484 0.000409 -0.000440 -0.000414 0.000389
62 N 5 S -0.006017 -0.007056 0.007056 0.005821 -0.000707
63 N 5 X -0.000495 -0.000147 0.000357 0.000482 -0.000070
64 N 5 Y -0.000062 -0.000037 0.000037 -0.000039 -0.000001
65 N 5 Z -0.000495 -0.000357 0.000147 0.000482 -0.000070
66 H 6 S 0.000067 0.000062 0.000062 -0.000002 0.000026
67 H 6 S 0.001269 0.001576 0.001576 0.001234 0.000474
68 H 7 S 0.000067 -0.000062 -0.000062 -0.000002 0.000026
69 H 7 S 0.001269 -0.001576 -0.001576 0.001234 0.000474
70 H 8 S 0.000067 -0.000062 0.000062 0.000002 0.000026
71 H 8 S 0.001269 -0.001576 0.001576 -0.001234 0.000474
72 H 9 S 0.000067 0.000062 -0.000062 0.000002 0.000026
73 H 9 S 0.001269 0.001576 -0.001576 -0.001234 0.000474
74 H 10 S 0.000022 0.000080 0.000028 0.000054 0.000023
75 H 10 S 0.001284 0.001327 0.001771 0.001159 0.000491
76 H 11 S 0.000022 -0.000080 -0.000028 0.000054 0.000023
77 H 11 S 0.001284 -0.001327 -0.001771 0.001159 0.000491
78 H 12 S 0.000022 -0.000080 0.000028 -0.000054 0.000023
79 H 12 S 0.001284 -0.001327 0.001771 -0.001159 0.000491
80 H 13 S 0.000022 0.000080 -0.000028 -0.000054 0.000023
81 H 13 S 0.001284 0.001327 -0.001771 -0.001159 0.000491
82 H 14 S 0.000022 0.000028 0.000080 0.000054 0.000023
83 H 14 S 0.001284 0.001771 0.001327 0.001159 0.000491
84 H 15 S 0.000022 -0.000028 -0.000080 0.000054 0.000023
85 H 15 S 0.001284 -0.001771 -0.001327 0.001159 0.000491
86 H 16 S 0.000022 -0.000028 0.000080 -0.000054 0.000023
87 H 16 S 0.001284 -0.001771 0.001327 -0.001159 0.000491
88 H 17 S 0.000022 0.000028 -0.000080 -0.000054 0.000023
89 H 17 S 0.001284 0.001771 -0.001327 -0.001159 0.000491
11 12 13 14 15
-3.7020 -3.7020 -3.8316 -1.5366 -1.5237
B3 B1 B2 A B1
1 CU 1 S 0.000000 -0.000000 0.000000 -0.003857 0.000000
2 CU 1 S 0.000000 -0.000000 0.000000 -0.013392 0.000000
3 CU 1 X -0.377688 -0.000000 0.000000 0.000000 0.000000
4 CU 1 Y 0.000000 -0.000000 -0.378903 0.000000 0.000000
5 CU 1 Z 0.000000 -0.377688 0.000000 0.000000 0.012234
6 CU 1 S 0.000000 -0.000000 0.000000 0.046180 0.000000
7 CU 1 X 1.065794 -0.000000 0.000000 0.000000 0.000000
8 CU 1 Y 0.000000 -0.000000 1.065798 0.000000 0.000000
9 CU 1 Z 0.000000 1.065794 0.000000 0.000000 -0.037526
10 CU 1 S 0.000000 -0.000000 0.000000 -0.020182 0.000000
11 CU 1 X -0.005228 -0.000000 0.000000 0.000000 0.000000
12 CU 1 Y 0.000000 -0.000000 0.005019 0.000000 0.000000
13 CU 1 Z 0.000000 -0.005228 0.000000 0.000000 0.006686
14 CU 1 S 0.000000 -0.000000 0.000000 0.012242 0.000000
15 CU 1 X 0.002528 -0.000000 0.000000 0.000000 0.000000
16 CU 1 Y 0.000000 -0.000000 -0.001058 0.000000 0.000000
17 CU 1 Z 0.000000 0.002528 0.000000 0.000000 0.028497
18 CU 1 XX 0.000000 -0.000000 0.000000 0.011647 0.000000
19 CU 1 YY 0.000000 -0.000000 0.000000 -0.023294 0.000000
20 CU 1 ZZ 0.000000 -0.000000 0.000000 0.011647 0.000000
21 CU 1 XY 0.000000 -0.000033 0.000000 0.000000 0.000126
22 CU 1 XZ 0.000000 -0.000000 -0.000006 0.000000 0.000000
23 CU 1 YZ -0.000033 -0.000000 0.000000 0.000000 0.000000
24 CU 1 XX 0.000000 -0.000000 0.000000 0.008745 0.000000
25 CU 1 YY 0.000000 -0.000000 0.000000 -0.017489 0.000000
26 CU 1 ZZ 0.000000 -0.000000 0.000000 0.008745 0.000000
27 CU 1 XY 0.000000 0.000022 0.000000 0.000000 -0.000005
28 CU 1 XZ 0.000000 -0.000000 0.000028 0.000000 0.000000
29 CU 1 YZ 0.000022 -0.000000 0.000000 0.000000 0.000000
30 N 2 S 0.000898 -0.000898 0.000001 -0.100838 -0.101871
31 N 2 S -0.001281 0.001281 -0.000001 0.206639 0.207041
32 N 2 X -0.001791 0.001818 -0.000002 -0.023536 -0.025183
33 N 2 Y 0.000002 -0.000002 0.000210 0.000033 -0.000353
34 N 2 Z 0.001818 -0.001791 0.000002 0.023536 0.031581
35 N 2 S -0.004150 0.004150 -0.000011 0.242752 0.253669
36 N 2 X -0.000433 0.002455 0.000004 -0.009783 -0.013038
37 N 2 Y -0.000019 0.000019 0.000105 -0.002502 -0.001409
38 N 2 Z 0.002455 -0.000433 -0.000004 0.009783 0.014448
39 N 3 S -0.000898 0.000898 0.000001 -0.100838 0.101871
40 N 3 S 0.001281 -0.001281 -0.000001 0.206639 -0.207041
41 N 3 X -0.001791 0.001818 0.000002 0.023536 -0.025183
42 N 3 Y -0.000002 0.000002 0.000210 0.000033 0.000353
43 N 3 Z 0.001818 -0.001791 -0.000002 -0.023536 0.031581
44 N 3 S 0.004150 -0.004150 -0.000011 0.242752 -0.253669
45 N 3 X -0.000433 0.002455 -0.000004 0.009783 -0.013038
46 N 3 Y 0.000019 -0.000019 0.000105 -0.002502 0.001409
47 N 3 Z 0.002455 -0.000433 0.000004 -0.009783 0.014448
48 N 4 S 0.000898 0.000898 -0.000001 -0.100838 0.101871
49 N 4 S -0.001281 -0.001281 0.000001 0.206639 -0.207041
50 N 4 X -0.001791 -0.001818 0.000002 -0.023536 0.025183
51 N 4 Y -0.000002 -0.000002 0.000210 -0.000033 -0.000353
52 N 4 Z -0.001818 -0.001791 0.000002 -0.023536 0.031581
53 N 4 S -0.004150 -0.004150 0.000011 0.242752 -0.253669
54 N 4 X -0.000433 -0.002455 -0.000004 -0.009783 0.013038
55 N 4 Y 0.000019 0.000019 0.000105 0.002502 -0.001409
56 N 4 Z -0.002455 -0.000433 -0.000004 -0.009783 0.014448
57 N 5 S -0.000898 -0.000898 -0.000001 -0.100838 -0.101871
58 N 5 S 0.001281 0.001281 0.000001 0.206639 0.207041
59 N 5 X -0.001791 -0.001818 -0.000002 0.023536 0.025183
60 N 5 Y 0.000002 0.000002 0.000210 -0.000033 0.000353
61 N 5 Z -0.001818 -0.001791 -0.000002 0.023536 0.031581
62 N 5 S 0.004150 0.004150 0.000011 0.242752 0.253669
63 N 5 X -0.000433 -0.002455 0.000004 0.009783 0.013038
64 N 5 Y -0.000019 -0.000019 0.000105 0.002502 0.001409
65 N 5 Z -0.002455 -0.000433 0.000004 0.009783 0.014448
66 H 6 S 0.000227 -0.000227 0.000084 0.063256 0.065812
67 H 6 S 0.000400 -0.000400 0.000013 -0.006849 -0.012184
68 H 7 S -0.000227 0.000227 0.000084 0.063256 -0.065812
69 H 7 S -0.000400 0.000400 0.000013 -0.006849 0.012184
70 H 8 S 0.000227 0.000227 -0.000084 0.063256 -0.065812
71 H 8 S 0.000400 0.000400 -0.000013 -0.006849 0.012184
72 H 9 S -0.000227 -0.000227 -0.000084 0.063256 0.065812
73 H 9 S -0.000400 -0.000400 -0.000013 -0.006849 -0.012184
74 H 10 S 0.000367 -0.000003 -0.000044 0.064287 0.063574
75 H 10 S 0.001332 0.000215 0.000002 -0.004221 -0.009441
76 H 11 S -0.000367 0.000003 -0.000044 0.064287 -0.063574
77 H 11 S -0.001332 -0.000215 0.000002 -0.004221 0.009441
78 H 12 S 0.000367 0.000003 0.000044 0.064287 -0.063574
79 H 12 S 0.001332 -0.000215 -0.000002 -0.004221 0.009441
80 H 13 S -0.000367 -0.000003 0.000044 0.064287 0.063574
81 H 13 S -0.001332 0.000215 -0.000002 -0.004221 -0.009441
82 H 14 S 0.000003 -0.000367 -0.000044 0.064287 0.068031
83 H 14 S -0.000215 -0.001332 0.000002 -0.004221 -0.011885
84 H 15 S -0.000003 0.000367 -0.000044 0.064287 -0.068031
85 H 15 S 0.000215 0.001332 0.000002 -0.004221 0.011885
86 H 16 S 0.000003 0.000367 0.000044 0.064287 -0.068031
87 H 16 S -0.000215 0.001332 -0.000002 -0.004221 0.011885
88 H 17 S -0.000003 -0.000367 0.000044 0.064287 0.068031
89 H 17 S 0.000215 -0.001332 -0.000002 -0.004221 -0.011885
16 17 18 19 20
-1.5237 -1.5147 -1.0587 -1.0011 -0.9972
B3 B2 A B2 B3
1 CU 1 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
2 CU 1 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
3 CU 1 X -0.012234 -0.000000 -0.000000 -0.000000 0.009696
4 CU 1 Y 0.000000 -0.000064 -0.000000 0.008211 -0.000000
5 CU 1 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
6 CU 1 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
7 CU 1 X 0.037526 -0.000000 -0.000000 -0.000000 -0.029744
8 CU 1 Y 0.000000 0.000094 -0.000000 -0.024851 -0.000000
9 CU 1 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
10 CU 1 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
11 CU 1 X -0.006686 -0.000000 -0.000000 -0.000000 0.010544
12 CU 1 Y 0.000000 -0.000828 -0.000000 0.009652 -0.000000
13 CU 1 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
14 CU 1 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
15 CU 1 X -0.028497 -0.000000 -0.000000 -0.000000 0.000997
16 CU 1 Y 0.000000 -0.000116 -0.000000 0.013953 -0.000000
17 CU 1 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
18 CU 1 XX 0.000000 -0.000000 -0.454304 -0.000000 -0.000000
19 CU 1 YY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
20 CU 1 ZZ 0.000000 -0.000000 0.454304 -0.000000 -0.000000
21 CU 1 XY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
22 CU 1 XZ 0.000000 -0.019443 -0.000000 0.000909 -0.000000
23 CU 1 YZ -0.000126 -0.000000 -0.000000 -0.000000 0.040984
24 CU 1 XX 0.000000 -0.000000 -0.260518 -0.000000 -0.000000
25 CU 1 YY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
26 CU 1 ZZ 0.000000 -0.000000 0.260518 -0.000000 -0.000000
27 CU 1 XY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
28 CU 1 XZ 0.000000 -0.017516 -0.000000 0.000066 -0.000000
29 CU 1 YZ 0.000005 -0.000000 -0.000000 -0.000000 0.024163
30 N 2 S -0.101871 -0.102514 -0.000000 -0.000351 -0.002098
31 N 2 S 0.207041 0.209393 -0.000000 0.001348 0.004809
32 N 2 X -0.031581 -0.031103 0.112576 -0.001215 0.139892
33 N 2 Y -0.000353 -0.000916 -0.000000 0.241654 0.005976
34 N 2 Z 0.025183 0.031103 0.112576 0.001215 0.199511
35 N 2 S 0.253669 0.253953 -0.000000 0.002029 0.007083
36 N 2 X -0.014448 -0.013469 0.091970 -0.003084 0.085193
37 N 2 Y -0.001409 0.000848 -0.000000 0.158861 0.008214
38 N 2 Z 0.013038 0.013469 0.091970 0.003084 0.133986
39 N 3 S 0.101871 -0.102514 -0.000000 -0.000351 0.002098
40 N 3 S -0.207041 0.209393 -0.000000 0.001348 -0.004809
41 N 3 X -0.031581 0.031103 -0.112576 0.001215 0.139892
42 N 3 Y 0.000353 -0.000916 -0.000000 0.241654 -0.005976
43 N 3 Z 0.025183 -0.031103 -0.112576 -0.001215 0.199511
44 N 3 S -0.253669 0.253953 -0.000000 0.002029 -0.007083
45 N 3 X -0.014448 0.013469 -0.091970 0.003084 0.085193
46 N 3 Y 0.001409 0.000848 -0.000000 0.158861 -0.008214
47 N 3 Z 0.013038 -0.013469 -0.091970 -0.003084 0.133986
48 N 4 S -0.101871 0.102514 -0.000000 0.000351 -0.002098
49 N 4 S 0.207041 -0.209393 -0.000000 -0.001348 0.004809
50 N 4 X -0.031581 0.031103 0.112576 0.001215 0.139892
51 N 4 Y 0.000353 -0.000916 -0.000000 0.241654 -0.005976
52 N 4 Z -0.025183 0.031103 -0.112576 0.001215 -0.199511
53 N 4 S 0.253669 -0.253953 -0.000000 -0.002029 0.007083
54 N 4 X -0.014448 0.013469 0.091970 0.003084 0.085193
55 N 4 Y 0.001409 0.000848 -0.000000 0.158861 -0.008214
56 N 4 Z -0.013038 0.013469 -0.091970 0.003084 -0.133986
57 N 5 S 0.101871 0.102514 -0.000000 0.000351 0.002098
58 N 5 S -0.207041 -0.209393 -0.000000 -0.001348 -0.004809
59 N 5 X -0.031581 -0.031103 -0.112576 -0.001215 0.139892
60 N 5 Y -0.000353 -0.000916 -0.000000 0.241654 0.005976
61 N 5 Z -0.025183 -0.031103 0.112576 -0.001215 -0.199511
62 N 5 S -0.253669 -0.253953 -0.000000 -0.002029 -0.007083
63 N 5 X -0.014448 -0.013469 -0.091970 -0.003084 0.085193
64 N 5 Y -0.001409 0.000848 -0.000000 0.158861 0.008214
65 N 5 Z -0.013038 -0.013469 0.091970 -0.003084 -0.133986
66 H 6 S 0.065812 0.067235 -0.000000 -0.135845 0.007419
67 H 6 S -0.012184 -0.004933 -0.000000 -0.049457 -0.000289
68 H 7 S -0.065812 0.067235 -0.000000 -0.135845 -0.007419
69 H 7 S 0.012184 -0.004933 -0.000000 -0.049457 0.000289
70 H 8 S 0.065812 -0.067235 -0.000000 0.135845 0.007419
71 H 8 S -0.012184 0.004933 -0.000000 0.049457 -0.000289
72 H 9 S -0.065812 -0.067235 -0.000000 0.135845 -0.007419
73 H 9 S 0.012184 0.004933 -0.000000 0.049457 0.000289
74 H 10 S 0.068031 0.066025 -0.071515 0.069577 -0.109138
75 H 10 S -0.011885 -0.006101 -0.015385 0.022302 -0.046884
76 H 11 S -0.068031 0.066025 -0.071515 0.069577 0.109138
77 H 11 S 0.011885 -0.006101 -0.015385 0.022302 0.046884
78 H 12 S 0.068031 -0.066025 -0.071515 -0.069577 -0.109138
79 H 12 S -0.011885 0.006101 -0.015385 -0.022302 -0.046884
80 H 13 S -0.068031 -0.066025 -0.071515 -0.069577 0.109138
81 H 13 S 0.011885 0.006101 -0.015385 -0.022302 0.046884
82 H 14 S 0.063574 0.066025 0.071515 0.069577 0.126579
83 H 14 S -0.009441 -0.006101 0.015385 0.022302 0.045195
84 H 15 S -0.063574 0.066025 0.071515 0.069577 -0.126579
85 H 15 S 0.009441 -0.006101 0.015385 0.022302 -0.045195
86 H 16 S 0.063574 -0.066025 0.071515 -0.069577 0.126579
87 H 16 S -0.009441 0.006101 0.015385 -0.022302 0.045195
88 H 17 S -0.063574 -0.066025 0.071515 -0.069577 -0.126579
89 H 17 S 0.009441 0.006101 0.015385 -0.022302 -0.045195
21 22 23 24 25
-0.9972 -1.0117 -1.0117 -0.9852 -0.9662
B1 B3 B1 A B2
1 CU 1 S -0.000000 -0.000000 -0.000000 -0.001478 -0.000000
2 CU 1 S -0.000000 -0.000000 -0.000000 -0.004878 -0.000000
3 CU 1 X -0.000000 -0.000286 -0.000000 0.000000 -0.000000
4 CU 1 Y -0.000000 -0.000000 -0.000000 0.000000 -0.000000
5 CU 1 Z 0.009696 -0.000000 -0.000286 0.000000 -0.000000
6 CU 1 S -0.000000 -0.000000 -0.000000 0.018389 -0.000000
7 CU 1 X -0.000000 0.001452 -0.000000 0.000000 -0.000000
8 CU 1 Y -0.000000 -0.000000 -0.000000 0.000000 -0.000000
9 CU 1 Z -0.029744 -0.000000 0.001452 0.000000 -0.000000
10 CU 1 S -0.000000 -0.000000 -0.000000 -0.006837 -0.000000
11 CU 1 X -0.000000 0.004107 -0.000000 0.000000 -0.000000
12 CU 1 Y -0.000000 -0.000000 -0.000000 0.000000 -0.000000
13 CU 1 Z 0.010544 -0.000000 0.004107 0.000000 -0.000000
14 CU 1 S -0.000000 -0.000000 -0.000000 -0.034401 -0.000000
15 CU 1 X -0.000000 0.001785 -0.000000 0.000000 -0.000000
16 CU 1 Y -0.000000 -0.000000 -0.000000 0.000000 -0.000000
17 CU 1 Z 0.000997 -0.000000 0.001785 0.000000 -0.000000
18 CU 1 XX -0.000000 -0.000000 -0.000000 0.069775 -0.000000
19 CU 1 YY -0.000000 -0.000000 -0.000000 -0.139549 -0.000000
20 CU 1 ZZ -0.000000 -0.000000 -0.000000 0.069775 -0.000000
21 CU 1 XY 0.040984 -0.000000 0.409320 0.000000 -0.000000
22 CU 1 XZ -0.000000 -0.000000 -0.000000 0.000000 -0.000000
23 CU 1 YZ -0.000000 0.409320 -0.000000 0.000000 -0.000000
24 CU 1 XX -0.000000 -0.000000 -0.000000 0.041653 -0.000000
25 CU 1 YY -0.000000 -0.000000 -0.000000 -0.083306 -0.000000
26 CU 1 ZZ -0.000000 -0.000000 -0.000000 0.041653 -0.000000
27 CU 1 XY 0.024163 -0.000000 0.240827 0.000000 -0.000000
28 CU 1 XZ -0.000000 -0.000000 -0.000000 0.000000 -0.000000
29 CU 1 YZ -0.000000 0.240827 -0.000000 0.000000 -0.000000
30 N 2 S 0.002098 -0.000036 0.000036 -0.001557 -0.000000
31 N 2 S -0.004809 0.000065 -0.000065 0.001548 -0.000000
32 N 2 X 0.199511 -0.007049 -0.009714 0.029677 0.178671
33 N 2 Y -0.005976 0.197159 -0.197159 0.239119 -0.000000
34 N 2 Z 0.139892 -0.009714 -0.007049 -0.029677 0.178671
35 N 2 S -0.007083 0.000387 -0.000387 0.009284 -0.000000
36 N 2 X 0.133986 -0.008036 -0.011633 0.029880 0.117533
37 N 2 Y -0.008214 0.147107 -0.147107 0.153707 -0.000000
38 N 2 Z 0.085193 -0.011633 -0.008036 -0.029880 0.117533
39 N 3 S -0.002098 0.000036 -0.000036 -0.001557 -0.000000
40 N 3 S 0.004809 -0.000065 0.000065 0.001548 -0.000000
41 N 3 X 0.199511 -0.007049 -0.009714 -0.029677 -0.178671
42 N 3 Y 0.005976 -0.197159 0.197159 0.239119 -0.000000
43 N 3 Z 0.139892 -0.009714 -0.007049 0.029677 -0.178671
44 N 3 S 0.007083 -0.000387 0.000387 0.009284 -0.000000
45 N 3 X 0.133986 -0.008036 -0.011633 -0.029880 -0.117533
46 N 3 Y 0.008214 -0.147107 0.147107 0.153707 -0.000000
47 N 3 Z 0.085193 -0.011633 -0.008036 0.029880 -0.117533
48 N 4 S -0.002098 -0.000036 -0.000036 -0.001557 -0.000000
49 N 4 S 0.004809 0.000065 0.000065 0.001548 -0.000000
50 N 4 X -0.199511 -0.007049 0.009714 0.029677 -0.178671
51 N 4 Y -0.005976 -0.197159 -0.197159 -0.239119 -0.000000
52 N 4 Z 0.139892 0.009714 -0.007049 0.029677 0.178671
53 N 4 S 0.007083 0.000387 0.000387 0.009284 -0.000000
54 N 4 X -0.133986 -0.008036 0.011633 0.029880 -0.117533
55 N 4 Y -0.008214 -0.147107 -0.147107 -0.153707 -0.000000
56 N 4 Z 0.085193 0.011633 -0.008036 0.029880 0.117533
57 N 5 S 0.002098 0.000036 0.000036 -0.001557 -0.000000
58 N 5 S -0.004809 -0.000065 -0.000065 0.001548 -0.000000
59 N 5 X -0.199511 -0.007049 0.009714 -0.029677 0.178671
60 N 5 Y 0.005976 0.197159 0.197159 -0.239119 -0.000000
61 N 5 Z 0.139892 0.009714 -0.007049 -0.029677 -0.178671
62 N 5 S -0.007083 -0.000387 -0.000387 0.009284 -0.000000
63 N 5 X -0.133986 -0.008036 0.011633 -0.029880 0.117533
64 N 5 Y 0.008214 0.147107 0.147107 -0.153707 -0.000000
65 N 5 Z 0.085193 0.011633 -0.008036 -0.029880 -0.117533
66 H 6 S -0.007419 -0.107435 0.107435 -0.144956 -0.000000
67 H 6 S 0.000289 -0.033447 0.033447 -0.049285 -0.000000
68 H 7 S 0.007419 0.107435 -0.107435 -0.144956 -0.000000
69 H 7 S -0.000289 0.033447 -0.033447 -0.049285 -0.000000
70 H 8 S 0.007419 -0.107435 -0.107435 -0.144956 -0.000000
71 H 8 S -0.000289 -0.033447 -0.033447 -0.049285 -0.000000
72 H 9 S -0.007419 0.107435 0.107435 -0.144956 -0.000000
73 H 9 S 0.000289 0.033447 0.033447 -0.049285 -0.000000
74 H 10 S -0.126579 0.058125 -0.048665 0.060286 -0.124927
75 H 10 S -0.045195 0.016649 -0.018630 0.030951 -0.050706
76 H 11 S 0.126579 -0.058125 0.048665 0.060286 -0.124927
77 H 11 S 0.045195 -0.016649 0.018630 0.030951 -0.050706
78 H 12 S 0.126579 0.058125 0.048665 0.060286 0.124927
79 H 12 S 0.045195 0.016649 0.018630 0.030951 0.050706
80 H 13 S -0.126579 -0.058125 -0.048665 0.060286 0.124927
81 H 13 S -0.045195 -0.016649 -0.018630 0.030951 0.050706
82 H 14 S 0.109138 0.048665 -0.058125 0.060286 0.124927
83 H 14 S 0.046884 0.018630 -0.016649 0.030951 0.050706
84 H 15 S -0.109138 -0.048665 0.058125 0.060286 0.124927
85 H 15 S -0.046884 -0.018630 0.016649 0.030951 0.050706
86 H 16 S -0.109138 0.048665 0.058125 0.060286 -0.124927
87 H 16 S -0.046884 0.018630 0.016649 0.030951 -0.050706
88 H 17 S 0.109138 -0.048665 -0.058125 0.060286 -0.124927
89 H 17 S 0.046884 -0.018630 -0.016649 0.030951 -0.050706
26 27 28 29 30
-0.9792 -0.8158 -0.8471 -0.8471 -0.9497
A B2 B3 B1 B3
1 CU 1 S 0.005970 0.000000 -0.000000 -0.000000 0.000000
2 CU 1 S 0.019541 0.000000 -0.000000 -0.000000 0.000000
3 CU 1 X 0.000000 0.000000 -0.039743 -0.000000 -0.000391
4 CU 1 Y 0.000000 -0.000070 -0.000000 -0.000000 0.000000
5 CU 1 Z 0.000000 0.000000 -0.000000 -0.039743 0.000000
6 CU 1 S -0.074855 0.000000 -0.000000 -0.000000 0.000000
7 CU 1 X 0.000000 0.000000 0.114338 -0.000000 0.001384
8 CU 1 Y 0.000000 0.000326 -0.000000 -0.000000 0.000000
9 CU 1 Z 0.000000 0.000000 -0.000000 0.114338 0.000000
10 CU 1 S 0.028399 0.000000 -0.000000 -0.000000 0.000000
11 CU 1 X 0.000000 0.000000 -0.109464 -0.000000 0.000918
12 CU 1 Y 0.000000 0.000775 -0.000000 -0.000000 0.000000
13 CU 1 Z 0.000000 0.000000 -0.000000 -0.109464 0.000000
14 CU 1 S 0.076514 0.000000 -0.000000 -0.000000 0.000000
15 CU 1 X 0.000000 0.000000 0.028847 -0.000000 -0.006775
16 CU 1 Y 0.000000 -0.000528 -0.000000 -0.000000 0.000000
17 CU 1 Z 0.000000 0.000000 -0.000000 0.028847 0.000000
18 CU 1 XX -0.268379 0.000000 -0.000000 -0.000000 0.000000
19 CU 1 YY 0.536758 0.000000 -0.000000 -0.000000 0.000000
20 CU 1 ZZ -0.268379 0.000000 -0.000000 -0.000000 0.000000
21 CU 1 XY 0.000000 0.000000 -0.000000 -0.001441 0.000000
22 CU 1 XZ 0.000000 0.139178 -0.000000 -0.000000 0.000000
23 CU 1 YZ 0.000000 0.000000 -0.001441 -0.000000 0.621001
24 CU 1 XX -0.160822 0.000000 -0.000000 -0.000000 0.000000
25 CU 1 YY 0.321644 0.000000 -0.000000 -0.000000 0.000000
26 CU 1 ZZ -0.160822 0.000000 -0.000000 -0.000000 0.000000
27 CU 1 XY 0.000000 0.000000 -0.000000 -0.000848 0.000000
28 CU 1 XZ 0.000000 0.109411 -0.000000 -0.000000 0.000000
29 CU 1 YZ 0.000000 0.000000 -0.000848 -0.000000 0.361652
30 N 2 S 0.006700 0.030682 -0.025655 0.025655 0.000074
31 N 2 S -0.008167 -0.061021 0.052211 -0.052211 -0.000483
32 N 2 X -0.113880 -0.195673 0.223084 -0.156712 -0.004538
33 N 2 Y 0.063492 -0.003219 0.000945 -0.000945 -0.145821
34 N 2 Z 0.113880 0.195673 -0.156712 0.223084 -0.007460
35 N 2 S -0.045800 -0.139498 0.094566 -0.094566 0.001118
36 N 2 X -0.103032 -0.176245 0.190150 -0.137326 -0.003972
37 N 2 Y 0.040781 -0.003569 0.001832 -0.001832 -0.064000
38 N 2 Z 0.103032 0.176245 -0.137326 0.190150 -0.005619
39 N 3 S 0.006700 0.030682 0.025655 -0.025655 -0.000074
40 N 3 S -0.008167 -0.061021 -0.052211 0.052211 0.000483
41 N 3 X 0.113880 0.195673 0.223084 -0.156712 -0.004538
42 N 3 Y 0.063492 -0.003219 -0.000945 0.000945 0.145821
43 N 3 Z -0.113880 -0.195673 -0.156712 0.223084 -0.007460
44 N 3 S -0.045800 -0.139498 -0.094566 0.094566 -0.001118
45 N 3 X 0.103032 0.176245 0.190150 -0.137326 -0.003972
46 N 3 Y 0.040781 -0.003569 -0.001832 0.001832 0.064000
47 N 3 Z -0.103032 -0.176245 -0.137326 0.190150 -0.005619
48 N 4 S 0.006700 -0.030682 -0.025655 -0.025655 0.000074
49 N 4 S -0.008167 0.061021 0.052211 0.052211 -0.000483
50 N 4 X -0.113880 0.195673 0.223084 0.156712 -0.004538
51 N 4 Y -0.063492 -0.003219 -0.000945 -0.000945 0.145821
52 N 4 Z -0.113880 0.195673 0.156712 0.223084 0.007460
53 N 4 S -0.045800 0.139498 0.094566 0.094566 0.001118
54 N 4 X -0.103032 0.176245 0.190150 0.137326 -0.003972
55 N 4 Y -0.040781 -0.003569 -0.001832 -0.001832 0.064000
56 N 4 Z -0.103032 0.176245 0.137326 0.190150 0.005619
57 N 5 S 0.006700 -0.030682 0.025655 0.025655 -0.000074
58 N 5 S -0.008167 0.061021 -0.052211 -0.052211 0.000483
59 N 5 X 0.113880 -0.195673 0.223084 0.156712 -0.004538
60 N 5 Y -0.063492 -0.003219 0.000945 0.000945 -0.145821
61 N 5 Z 0.113880 -0.195673 0.156712 0.223084 0.007460
62 N 5 S -0.045800 0.139498 -0.094566 -0.094566 -0.001118
63 N 5 X 0.103032 -0.176245 0.190150 0.137326 -0.003972
64 N 5 Y -0.040781 -0.003569 0.001832 0.001832 -0.064000
65 N 5 Z 0.103032 -0.176245 0.137326 0.190150 0.005619
66 H 6 S -0.005937 0.038099 -0.037964 0.037964 0.090164
67 H 6 S -0.017920 0.015902 -0.008408 0.008408 0.046711
68 H 7 S -0.005937 0.038099 0.037964 -0.037964 -0.090164
69 H 7 S -0.017920 0.015902 0.008408 -0.008408 -0.046711
70 H 8 S -0.005937 -0.038099 -0.037964 -0.037964 0.090164
71 H 8 S -0.017920 -0.015902 -0.008408 -0.008408 0.046711
72 H 9 S -0.005937 -0.038099 0.037964 0.037964 -0.090164
73 H 9 S -0.017920 -0.015902 0.008408 0.008408 -0.046711
74 H 10 S 0.047371 0.037946 -0.064355 0.012457 -0.041059
75 H 10 S 0.003766 0.016262 -0.020178 -0.000504 -0.026792
76 H 11 S 0.047371 0.037946 0.064355 -0.012457 0.041059
77 H 11 S 0.003766 0.016262 0.020178 0.000504 0.026792
78 H 12 S 0.047371 -0.037946 -0.064355 -0.012457 -0.041059
79 H 12 S 0.003766 -0.016262 -0.020178 0.000504 -0.026792
80 H 13 S 0.047371 -0.037946 0.064355 0.012457 0.041059
81 H 13 S 0.003766 -0.016262 0.020178 -0.000504 0.026792
82 H 14 S 0.047371 0.037946 -0.012457 0.064355 -0.050487
83 H 14 S 0.003766 0.016262 0.000504 0.020178 -0.023973
84 H 15 S 0.047371 0.037946 0.012457 -0.064355 0.050487
85 H 15 S 0.003766 0.016262 -0.000504 -0.020178 0.023973
86 H 16 S 0.047371 -0.037946 -0.012457 -0.064355 -0.050487
87 H 16 S 0.003766 -0.016262 0.000504 -0.020178 -0.023973
88 H 17 S 0.047371 -0.037946 0.012457 0.064355 0.050487
89 H 17 S 0.003766 -0.016262 -0.000504 0.020178 0.023973
31 32 33 34 35
-0.9497 -0.9824 -0.8881 -0.5048 0.0236
B1 A A B2 A
1 CU 1 S -0.000000 0.000000 -0.013789 -0.000000 0.012466
2 CU 1 S -0.000000 0.000000 -0.053353 -0.000000 0.056009
3 CU 1 X -0.000000 0.000000 0.000000 -0.000000 0.000000
4 CU 1 Y -0.000000 0.000000 0.000000 0.000014 0.000000
5 CU 1 Z -0.000391 0.000000 0.000000 -0.000000 0.000000
6 CU 1 S -0.000000 0.000000 0.157836 -0.000000 -0.130198
7 CU 1 X -0.000000 0.000000 0.000000 -0.000000 0.000000
8 CU 1 Y -0.000000 0.000000 0.000000 -0.000102 0.000000
9 CU 1 Z 0.001384 0.000000 0.000000 -0.000000 0.000000
10 CU 1 S -0.000000 0.000000 -0.239107 -0.000000 0.460532
11 CU 1 X -0.000000 0.000000 0.000000 -0.000000 0.000000
12 CU 1 Y -0.000000 0.000000 0.000000 -0.000439 0.000000
13 CU 1 Z 0.000918 0.000000 0.000000 -0.000000 0.000000
14 CU 1 S -0.000000 0.000000 0.080643 -0.000000 -0.849126
15 CU 1 X -0.000000 0.000000 0.000000 -0.000000 0.000000
16 CU 1 Y -0.000000 0.000000 0.000000 0.000467 0.000000
17 CU 1 Z -0.006775 0.000000 0.000000 -0.000000 0.000000
18 CU 1 XX -0.000000 0.463097 -0.240269 -0.000000 -0.037844
19 CU 1 YY -0.000000 0.000000 0.480538 -0.000000 0.075689
20 CU 1 ZZ -0.000000 -0.463097 -0.240269 -0.000000 -0.037844
21 CU 1 XY 0.621001 0.000000 0.000000 -0.000000 0.000000
22 CU 1 XZ -0.000000 0.000000 0.000000 0.761930 0.000000
23 CU 1 YZ -0.000000 0.000000 0.000000 -0.000000 0.000000
24 CU 1 XX -0.000000 0.262614 -0.136141 -0.000000 -0.021771
25 CU 1 YY -0.000000 0.000000 0.272281 -0.000000 0.043541
26 CU 1 ZZ -0.000000 -0.262614 -0.136141 -0.000000 -0.021771
27 CU 1 XY 0.361652 0.000000 0.000000 -0.000000 0.000000
28 CU 1 XZ -0.000000 0.000000 0.000000 0.401047 0.000000
29 CU 1 YZ -0.000000 0.000000 0.000000 -0.000000 0.000000
30 N 2 S -0.000074 0.000000 -0.011539 -0.018299 0.004519
31 N 2 S 0.000483 0.000000 0.029146 0.040805 0.021120
32 N 2 X -0.007460 0.125536 0.133407 0.061884 0.087169
33 N 2 Y 0.145821 0.000000 0.000048 0.000403 0.142423
34 N 2 Z -0.004538 0.125536 -0.133407 -0.061884 -0.087169
35 N 2 S -0.001118 0.000000 0.024530 0.067974 -0.299245
36 N 2 X -0.005619 0.058075 0.091836 0.062999 0.226853
37 N 2 Y 0.064000 0.000000 0.001837 0.001417 0.425918
38 N 2 Z -0.003972 0.058075 -0.091836 -0.062999 -0.226853
39 N 3 S 0.000074 0.000000 -0.011539 -0.018299 0.004519
40 N 3 S -0.000483 0.000000 0.029146 0.040805 0.021120
41 N 3 X -0.007460 -0.125536 -0.133407 -0.061884 -0.087169
42 N 3 Y -0.145821 0.000000 0.000048 0.000403 0.142423
43 N 3 Z -0.004538 -0.125536 0.133407 0.061884 0.087169
44 N 3 S 0.001118 0.000000 0.024530 0.067974 -0.299245
45 N 3 X -0.005619 -0.058075 -0.091836 -0.062999 -0.226853
46 N 3 Y -0.064000 0.000000 0.001837 0.001417 0.425918
47 N 3 Z -0.003972 -0.058075 0.091836 0.062999 0.226853
48 N 4 S 0.000074 0.000000 -0.011539 0.018299 0.004519
49 N 4 S -0.000483 0.000000 0.029146 -0.040805 0.021120
50 N 4 X 0.007460 0.125536 0.133407 -0.061884 0.087169
51 N 4 Y 0.145821 0.000000 -0.000048 0.000403 -0.142423
52 N 4 Z -0.004538 -0.125536 0.133407 -0.061884 0.087169
53 N 4 S 0.001118 0.000000 0.024530 -0.067974 -0.299245
54 N 4 X 0.005619 0.058075 0.091836 -0.062999 0.226853
55 N 4 Y 0.064000 0.000000 -0.001837 0.001417 -0.425918
56 N 4 Z -0.003972 -0.058075 0.091836 -0.062999 0.226853
57 N 5 S -0.000074 0.000000 -0.011539 0.018299 0.004519
58 N 5 S 0.000483 0.000000 0.029146 -0.040805 0.021120
59 N 5 X 0.007460 -0.125536 -0.133407 0.061884 -0.087169
60 N 5 Y -0.145821 0.000000 -0.000048 0.000403 -0.142423
61 N 5 Z -0.004538 0.125536 -0.133407 0.061884 -0.087169
62 N 5 S -0.001118 0.000000 0.024530 -0.067974 -0.299245
63 N 5 X 0.005619 -0.058075 -0.091836 0.062999 -0.226853
64 N 5 Y -0.064000 0.000000 -0.001837 0.001417 -0.425918
65 N 5 Z -0.003972 0.058075 -0.091836 0.062999 -0.226853
66 H 6 S -0.090164 0.000000 -0.027515 -0.004375 0.060617
67 H 6 S -0.046711 0.000000 -0.014922 -0.008462 1.001826
68 H 7 S 0.090164 0.000000 -0.027515 -0.004375 0.060617
69 H 7 S 0.046711 0.000000 -0.014922 -0.008462 1.001826
70 H 8 S 0.090164 0.000000 -0.027515 0.004375 0.060617
71 H 8 S 0.046711 0.000000 -0.014922 0.008462 1.001826
72 H 9 S -0.090164 0.000000 -0.027515 0.004375 0.060617
73 H 9 S -0.046711 0.000000 -0.014922 0.008462 1.001826
74 H 10 S 0.050487 -0.093876 -0.027528 -0.005115 -0.010641
75 H 10 S 0.023973 -0.050857 -0.019749 -0.009852 -0.031787
76 H 11 S -0.050487 -0.093876 -0.027528 -0.005115 -0.010641
77 H 11 S -0.023973 -0.050857 -0.019749 -0.009852 -0.031787
78 H 12 S -0.050487 -0.093876 -0.027528 0.005115 -0.010641
79 H 12 S -0.023973 -0.050857 -0.019749 0.009852 -0.031787
80 H 13 S 0.050487 -0.093876 -0.027528 0.005115 -0.010641
81 H 13 S 0.023973 -0.050857 -0.019749 0.009852 -0.031787
82 H 14 S 0.041059 0.093876 -0.027528 -0.005115 -0.010641
83 H 14 S 0.026792 0.050857 -0.019749 -0.009852 -0.031787
84 H 15 S -0.041059 0.093876 -0.027528 -0.005115 -0.010641
85 H 15 S -0.026792 0.050857 -0.019749 -0.009852 -0.031787
86 H 16 S -0.041059 0.093876 -0.027528 0.005115 -0.010641
87 H 16 S -0.026792 0.050857 -0.019749 0.009852 -0.031787
88 H 17 S 0.041059 0.093876 -0.027528 0.005115 -0.010641
89 H 17 S 0.026792 0.050857 -0.019749 0.009852 -0.031787
36 37 38 39 40
-0.0248 -0.0112 -0.0112 -0.0091 0.0626
A B3 B1 B3 A
1 CU 1 S -0.000000 -0.000000 0.000000 -0.000000 0.015987
2 CU 1 S -0.000000 -0.000000 0.000000 -0.000000 0.169650
3 CU 1 X -0.000000 0.013708 0.000000 -0.011368 0.000000
4 CU 1 Y -0.000000 -0.000000 0.000000 -0.000000 0.000000
5 CU 1 Z -0.000000 -0.000000 -0.013708 -0.000000 0.000000
6 CU 1 S -0.000000 -0.000000 0.000000 -0.000000 0.047225
7 CU 1 X -0.000000 -0.024820 0.000000 0.022477 0.000000
8 CU 1 Y -0.000000 -0.000000 0.000000 -0.000000 0.000000
9 CU 1 Z -0.000000 -0.000000 0.024820 -0.000000 0.000000
10 CU 1 S -0.000000 -0.000000 0.000000 -0.000000 2.457765
11 CU 1 X -0.000000 0.149958 0.000000 -0.110104 0.000000
12 CU 1 Y -0.000000 -0.000000 0.000000 -0.000000 0.000000
13 CU 1 Z -0.000000 -0.000000 -0.149958 -0.000000 0.000000
14 CU 1 S -0.000000 -0.000000 0.000000 -0.000000 2.347565
15 CU 1 X -0.000000 0.118506 0.000000 0.150516 0.000000
16 CU 1 Y -0.000000 -0.000000 0.000000 -0.000000 0.000000
17 CU 1 Z -0.000000 -0.000000 -0.118506 -0.000000 0.000000
18 CU 1 XX -0.053635 -0.000000 0.000000 -0.000000 -0.030885
19 CU 1 YY -0.000000 -0.000000 0.000000 -0.000000 0.061771
20 CU 1 ZZ 0.053635 -0.000000 0.000000 -0.000000 -0.030885
21 CU 1 XY -0.000000 -0.000000 -0.042499 -0.000000 0.000000
22 CU 1 XZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
23 CU 1 YZ -0.000000 0.042499 0.000000 0.020409 0.000000
24 CU 1 XX -0.022999 -0.000000 0.000000 -0.000000 -0.020959
25 CU 1 YY -0.000000 -0.000000 0.000000 -0.000000 0.041919
26 CU 1 ZZ 0.022999 -0.000000 0.000000 -0.000000 -0.020959
27 CU 1 XY -0.000000 -0.000000 -0.016580 -0.000000 0.000000
28 CU 1 XZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
29 CU 1 YZ -0.000000 0.016580 0.000000 0.011717 0.000000
30 N 2 S -0.000000 -0.010321 -0.010321 0.016624 -0.038822
31 N 2 S -0.000000 0.022458 0.022458 -0.029657 0.090689
32 N 2 X -0.122082 0.100503 -0.079770 -0.053389 0.058043
33 N 2 Y -0.000000 -0.098001 -0.098001 -0.137309 -0.043440
34 N 2 Z -0.122082 0.079770 -0.100503 -0.061259 -0.058043
35 N 2 S -0.000000 0.121034 0.121034 -0.248515 0.439898
36 N 2 X -0.373552 0.285443 -0.251823 -0.211262 0.076261
37 N 2 Y -0.000000 -0.370994 -0.370994 -0.382829 -0.112946
38 N 2 Z -0.373552 0.251823 -0.285443 -0.285464 -0.076261
39 N 3 S -0.000000 0.010321 0.010321 -0.016624 -0.038822
40 N 3 S -0.000000 -0.022458 -0.022458 0.029657 0.090689
41 N 3 X 0.122082 0.100503 -0.079770 -0.053389 -0.058043
42 N 3 Y -0.000000 0.098001 0.098001 0.137309 -0.043440
43 N 3 Z 0.122082 0.079770 -0.100503 -0.061259 0.058043
44 N 3 S -0.000000 -0.121034 -0.121034 0.248515 0.439898
45 N 3 X 0.373552 0.285443 -0.251823 -0.211262 -0.076261
46 N 3 Y -0.000000 0.370994 0.370994 0.382829 -0.112946
47 N 3 Z 0.373552 0.251823 -0.285443 -0.285464 0.076261
48 N 4 S -0.000000 -0.010321 0.010321 0.016624 -0.038822
49 N 4 S -0.000000 0.022458 -0.022458 -0.029657 0.090689
50 N 4 X -0.122082 0.100503 0.079770 -0.053389 0.058043
51 N 4 Y -0.000000 0.098001 -0.098001 0.137309 0.043440
52 N 4 Z 0.122082 -0.079770 -0.100503 0.061259 0.058043
53 N 4 S -0.000000 0.121034 -0.121034 -0.248515 0.439898
54 N 4 X -0.373552 0.285443 0.251823 -0.211262 0.076261
55 N 4 Y -0.000000 0.370994 -0.370994 0.382829 0.112946
56 N 4 Z 0.373552 -0.251823 -0.285443 0.285464 0.076261
57 N 5 S -0.000000 0.010321 -0.010321 -0.016624 -0.038822
58 N 5 S -0.000000 -0.022458 0.022458 0.029657 0.090689
59 N 5 X 0.122082 0.100503 0.079770 -0.053389 -0.058043
60 N 5 Y -0.000000 -0.098001 0.098001 -0.137309 0.043440
61 N 5 Z -0.122082 -0.079770 -0.100503 0.061259 -0.058043
62 N 5 S -0.000000 -0.121034 0.121034 0.248515 0.439898
63 N 5 X 0.373552 0.285443 0.251823 -0.211262 -0.076261
64 N 5 Y -0.000000 -0.370994 0.370994 -0.382829 0.112946
65 N 5 Z -0.373552 -0.251823 -0.285443 0.285464 -0.076261
66 H 6 S -0.000000 -0.059491 -0.059491 -0.016709 -0.000546
67 H 6 S -0.000000 -0.586985 -0.586985 -0.484956 -0.523337
68 H 7 S -0.000000 0.059491 0.059491 0.016709 -0.000546
69 H 7 S -0.000000 0.586985 0.586985 0.484956 -0.523337
70 H 8 S -0.000000 -0.059491 0.059491 -0.016709 -0.000546
71 H 8 S -0.000000 -0.586985 0.586985 -0.484956 -0.523337
72 H 9 S -0.000000 0.059491 -0.059491 0.016709 -0.000546
73 H 9 S -0.000000 0.586985 -0.586985 0.484956 -0.523337
74 H 10 S -0.038003 0.058009 -0.008569 -0.034492 0.013049
75 H 10 S -0.711165 0.784621 -0.290428 -0.004061 -0.232366
76 H 11 S -0.038003 -0.058009 0.008569 0.034492 0.013049
77 H 11 S -0.711165 -0.784621 0.290428 0.004061 -0.232366
78 H 12 S -0.038003 0.058009 0.008569 -0.034492 0.013049
79 H 12 S -0.711165 0.784621 0.290428 -0.004061 -0.232366
80 H 13 S -0.038003 -0.058009 -0.008569 0.034492 0.013049
81 H 13 S -0.711165 -0.784621 -0.290428 0.004061 -0.232366
82 H 14 S 0.038003 -0.008569 0.058009 0.071237 0.013049
83 H 14 S 0.711165 -0.290428 0.784621 0.930542 -0.232366
84 H 15 S 0.038003 0.008569 -0.058009 -0.071237 0.013049
85 H 15 S 0.711165 0.290428 -0.784621 -0.930542 -0.232366
86 H 16 S 0.038003 -0.008569 -0.058009 0.071237 0.013049
87 H 16 S 0.711165 -0.290428 -0.784621 0.930542 -0.232366
88 H 17 S 0.038003 0.008569 0.058009 -0.071237 0.013049
89 H 17 S 0.711165 0.290428 0.784621 -0.930542 -0.232366
41 42 43 44 45
1.2698 0.7215 0.8612 0.8893 2.1811
A A A A A
1 CU 1 S 0.005172 -0.002609 -0.000000 -0.000333 0.003447
2 CU 1 S 0.057125 0.027630 -0.000000 0.003862 0.036125
3 CU 1 X 0.000000 -0.000000 -0.000000 0.000000 0.000000
4 CU 1 Y 0.000000 -0.000000 -0.000000 0.000000 0.000000
5 CU 1 Z 0.000000 -0.000000 -0.000000 0.000000 0.000000
6 CU 1 S 0.015472 0.108200 -0.000000 0.014266 0.005844
7 CU 1 X 0.000000 -0.000000 -0.000000 0.000000 0.000000
8 CU 1 Y 0.000000 -0.000000 -0.000000 0.000000 0.000000
9 CU 1 Z 0.000000 -0.000000 -0.000000 0.000000 0.000000
10 CU 1 S 0.926517 0.778577 -0.000000 0.111938 0.597025
11 CU 1 X 0.000000 -0.000000 -0.000000 0.000000 0.000000
12 CU 1 Y 0.000000 -0.000000 -0.000000 0.000000 0.000000
13 CU 1 Z 0.000000 -0.000000 -0.000000 0.000000 0.000000
14 CU 1 S 0.549174 -0.362912 -0.000000 -0.110212 -0.198647
15 CU 1 X 0.000000 -0.000000 -0.000000 0.000000 0.000000
16 CU 1 Y 0.000000 -0.000000 -0.000000 0.000000 0.000000
17 CU 1 Z 0.000000 -0.000000 -0.000000 0.000000 0.000000
18 CU 1 XX -0.089421 -0.029078 -0.046328 -0.001001 0.382008
19 CU 1 YY 0.178843 0.058157 -0.000000 0.002001 -0.764016
20 CU 1 ZZ -0.089421 -0.029078 0.046328 -0.001001 0.382008
21 CU 1 XY 0.000000 -0.000000 -0.000000 0.000000 0.000000
22 CU 1 XZ 0.000000 -0.000000 -0.000000 0.000000 0.000000
23 CU 1 YZ 0.000000 -0.000000 -0.000000 0.000000 0.000000
24 CU 1 XX 0.053946 -0.031480 -0.000765 -0.007224 -0.534101
25 CU 1 YY -0.107891 0.062960 -0.000000 0.014448 1.068202
26 CU 1 ZZ 0.053946 -0.031480 0.000765 -0.007224 -0.534101
27 CU 1 XY 0.000000 -0.000000 -0.000000 0.000000 0.000000
28 CU 1 XZ 0.000000 -0.000000 -0.000000 0.000000 0.000000
29 CU 1 YZ 0.000000 -0.000000 -0.000000 0.000000 0.000000
30 N 2 S -0.015113 0.018507 -0.000000 0.020829 -0.014267
31 N 2 S -0.893902 -0.175807 -0.000000 -0.172083 -0.253148
32 N 2 X 0.015092 -0.236678 0.336314 0.028342 -0.016454
33 N 2 Y 0.000928 -0.106278 -0.000000 -0.425549 -0.008638
34 N 2 Z -0.015092 0.236678 0.336314 -0.028342 0.016454
35 N 2 S 1.953172 0.066598 -0.000000 0.129612 0.590042
36 N 2 X -0.220758 0.467392 -0.380277 0.074431 0.122024
37 N 2 Y -0.021258 0.436218 -0.000000 0.507307 0.031097
38 N 2 Z 0.220758 -0.467392 -0.380277 -0.074431 -0.122024
39 N 3 S -0.015113 0.018507 -0.000000 0.020829 -0.014267
40 N 3 S -0.893902 -0.175807 -0.000000 -0.172083 -0.253148
41 N 3 X -0.015092 0.236678 -0.336314 -0.028342 0.016454
42 N 3 Y 0.000928 -0.106278 -0.000000 -0.425549 -0.008638
43 N 3 Z 0.015092 -0.236678 -0.336314 0.028342 -0.016454
44 N 3 S 1.953172 0.066598 -0.000000 0.129612 0.590042
45 N 3 X 0.220758 -0.467392 0.380277 -0.074431 -0.122024
46 N 3 Y -0.021258 0.436218 -0.000000 0.507307 0.031097
47 N 3 Z -0.220758 0.467392 0.380277 0.074431 0.122024
48 N 4 S -0.015113 0.018507 -0.000000 0.020829 -0.014267
49 N 4 S -0.893902 -0.175807 -0.000000 -0.172083 -0.253148
50 N 4 X 0.015092 -0.236678 0.336314 0.028342 -0.016454
51 N 4 Y -0.000928 0.106278 -0.000000 0.425549 0.008638
52 N 4 Z 0.015092 -0.236678 -0.336314 0.028342 -0.016454
53 N 4 S 1.953172 0.066598 -0.000000 0.129612 0.590042
54 N 4 X -0.220758 0.467392 -0.380277 0.074431 0.122024
55 N 4 Y 0.021258 -0.436218 -0.000000 -0.507307 -0.031097
56 N 4 Z -0.220758 0.467392 0.380277 0.074431 0.122024
57 N 5 S -0.015113 0.018507 -0.000000 0.020829 -0.014267
58 N 5 S -0.893902 -0.175807 -0.000000 -0.172083 -0.253148
59 N 5 X -0.015092 0.236678 -0.336314 -0.028342 0.016454
60 N 5 Y -0.000928 0.106278 -0.000000 0.425549 0.008638
61 N 5 Z -0.015092 0.236678 0.336314 -0.028342 0.016454
62 N 5 S 1.953172 0.066598 -0.000000 0.129612 0.590042
63 N 5 X 0.220758 -0.467392 0.380277 -0.074431 -0.122024
64 N 5 Y 0.021258 -0.436218 -0.000000 -0.507307 -0.031097
65 N 5 Z 0.220758 -0.467392 -0.380277 -0.074431 -0.122024
66 H 6 S -0.300761 0.418136 -0.000000 -0.173107 -0.072969
67 H 6 S -0.333167 0.064227 -0.000000 0.577446 0.014087
68 H 7 S -0.300761 0.418136 -0.000000 -0.173107 -0.072969
69 H 7 S -0.333167 0.064227 -0.000000 0.577446 0.014087
70 H 8 S -0.300761 0.418136 -0.000000 -0.173107 -0.072969
71 H 8 S -0.333167 0.064227 -0.000000 0.577446 0.014087
72 H 9 S -0.300761 0.418136 -0.000000 -0.173107 -0.072969
73 H 9 S -0.333167 0.064227 -0.000000 0.577446 0.014087
74 H 10 S -0.241990 -0.062496 0.326070 0.334359 -0.069388
75 H 10 S -0.396855 0.121029 -0.575000 -0.377480 -0.043312
76 H 11 S -0.241990 -0.062496 0.326070 0.334359 -0.069388
77 H 11 S -0.396855 0.121029 -0.575000 -0.377480 -0.043312
78 H 12 S -0.241990 -0.062496 0.326070 0.334359 -0.069388
79 H 12 S -0.396855 0.121029 -0.575000 -0.377480 -0.043312
80 H 13 S -0.241990 -0.062496 0.326070 0.334359 -0.069388
81 H 13 S -0.396855 0.121029 -0.575000 -0.377480 -0.043312
82 H 14 S -0.241990 -0.062496 -0.326070 0.334359 -0.069388
83 H 14 S -0.396855 0.121029 0.575000 -0.377480 -0.043312
84 H 15 S -0.241990 -0.062496 -0.326070 0.334359 -0.069388
85 H 15 S -0.396855 0.121029 0.575000 -0.377480 -0.043312
86 H 16 S -0.241990 -0.062496 -0.326070 0.334359 -0.069388
87 H 16 S -0.396855 0.121029 0.575000 -0.377480 -0.043312
88 H 17 S -0.241990 -0.062496 -0.326070 0.334359 -0.069388
89 H 17 S -0.396855 0.121029 0.575000 -0.377480 -0.043312
46 47 48 49 50
2.0877 0.6431 0.9311 -0.0649 0.4082
A A A A A
1 CU 1 S 0.000000 -0.002964 -0.001337 -0.008900 0.000000
2 CU 1 S 0.000000 0.023866 0.003932 -0.019798 0.000000
3 CU 1 X 0.000000 0.000000 0.000000 -0.000000 0.000000
4 CU 1 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
5 CU 1 Z 0.000000 0.000000 0.000000 -0.000000 0.000000
6 CU 1 S 0.000000 0.108241 0.036272 0.137165 0.000000
7 CU 1 X 0.000000 0.000000 0.000000 -0.000000 0.000000
8 CU 1 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
9 CU 1 Z 0.000000 0.000000 0.000000 -0.000000 0.000000
10 CU 1 S 0.000000 0.699999 0.126036 0.055374 0.000000
11 CU 1 X 0.000000 0.000000 0.000000 -0.000000 0.000000
12 CU 1 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
13 CU 1 Z 0.000000 0.000000 0.000000 -0.000000 0.000000
14 CU 1 S 0.000000 -0.097902 0.744491 1.382328 0.000000
15 CU 1 X 0.000000 0.000000 0.000000 -0.000000 0.000000
16 CU 1 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
17 CU 1 Z 0.000000 0.000000 0.000000 -0.000000 0.000000
18 CU 1 XX 0.664646 -0.015317 0.013184 0.041683 0.131644
19 CU 1 YY 0.000000 0.030633 -0.026368 -0.083365 0.000000
20 CU 1 ZZ -0.664646 -0.015317 0.013184 0.041683 -0.131644
21 CU 1 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
22 CU 1 XZ 0.000000 0.000000 0.000000 -0.000000 0.000000
23 CU 1 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000
24 CU 1 XX -0.899866 -0.029666 -0.002436 0.024231 -0.000318
25 CU 1 YY 0.000000 0.059331 0.004872 -0.048462 0.000000
26 CU 1 ZZ 0.899866 -0.029666 -0.002436 0.024231 0.000318
27 CU 1 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
28 CU 1 XZ 0.000000 0.000000 0.000000 -0.000000 0.000000
29 CU 1 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000
30 N 2 S 0.000000 0.006843 0.035875 -0.025333 0.000000
31 N 2 S 0.000000 -0.052409 -0.368171 0.022544 0.000000
32 N 2 X 0.052922 -0.227829 0.171689 -0.072024 -0.165161
33 N 2 Y 0.000000 0.225007 0.231103 0.083313 0.000000
34 N 2 Z 0.052922 0.227829 -0.171689 0.072024 -0.165161
35 N 2 S 0.000000 -0.004988 0.525343 0.521268 0.000000
36 N 2 X -0.191607 0.384350 -0.172952 -0.242233 0.409214
37 N 2 Y 0.000000 -0.526132 -0.372939 0.310667 0.000000
38 N 2 Z -0.191607 -0.384350 0.172952 0.242233 0.409214
39 N 3 S 0.000000 0.006843 0.035875 -0.025333 0.000000
40 N 3 S 0.000000 -0.052409 -0.368171 0.022544 0.000000
41 N 3 X -0.052922 0.227829 -0.171689 0.072024 0.165161
42 N 3 Y 0.000000 0.225007 0.231103 0.083313 0.000000
43 N 3 Z -0.052922 -0.227829 0.171689 -0.072024 0.165161
44 N 3 S 0.000000 -0.004988 0.525343 0.521268 0.000000
45 N 3 X 0.191607 -0.384350 0.172952 0.242233 -0.409214
46 N 3 Y 0.000000 -0.526132 -0.372939 0.310667 0.000000
47 N 3 Z 0.191607 0.384350 -0.172952 -0.242233 -0.409214
48 N 4 S 0.000000 0.006843 0.035875 -0.025333 0.000000
49 N 4 S 0.000000 -0.052409 -0.368171 0.022544 0.000000
50 N 4 X 0.052922 -0.227829 0.171689 -0.072024 -0.165161
51 N 4 Y 0.000000 -0.225007 -0.231103 -0.083313 0.000000
52 N 4 Z -0.052922 -0.227829 0.171689 -0.072024 0.165161
53 N 4 S 0.000000 -0.004988 0.525343 0.521268 0.000000
54 N 4 X -0.191607 0.384350 -0.172952 -0.242233 0.409214
55 N 4 Y 0.000000 0.526132 0.372939 -0.310667 0.000000
56 N 4 Z 0.191607 0.384350 -0.172952 -0.242233 -0.409214
57 N 5 S 0.000000 0.006843 0.035875 -0.025333 0.000000
58 N 5 S 0.000000 -0.052409 -0.368171 0.022544 0.000000
59 N 5 X -0.052922 0.227829 -0.171689 0.072024 0.165161
60 N 5 Y 0.000000 -0.225007 -0.231103 -0.083313 0.000000
61 N 5 Z 0.052922 0.227829 -0.171689 0.072024 -0.165161
62 N 5 S 0.000000 -0.004988 0.525343 0.521268 0.000000
63 N 5 X 0.191607 -0.384350 0.172952 0.242233 -0.409214
64 N 5 Y 0.000000 0.526132 0.372939 -0.310667 0.000000
65 N 5 Z -0.191607 -0.384350 0.172952 0.242233 0.409214
66 H 6 S 0.000000 -0.239250 0.409439 0.033270 0.000000
67 H 6 S 0.000000 0.106355 -0.742444 0.004135 0.000000
68 H 7 S 0.000000 -0.239250 0.409439 0.033270 0.000000
69 H 7 S 0.000000 0.106355 -0.742444 0.004135 0.000000
70 H 8 S 0.000000 -0.239250 0.409439 0.033270 0.000000
71 H 8 S 0.000000 0.106355 -0.742444 0.004135 0.000000
72 H 9 S 0.000000 -0.239250 0.409439 0.033270 0.000000
73 H 9 S 0.000000 0.106355 -0.742444 0.004135 0.000000
74 H 10 S -0.043291 0.198653 0.247376 -0.036115 0.321456
75 H 10 S -0.136394 0.046653 -0.198050 -0.668606 0.038867
76 H 11 S -0.043291 0.198653 0.247376 -0.036115 0.321456
77 H 11 S -0.136394 0.046653 -0.198050 -0.668606 0.038867
78 H 12 S -0.043291 0.198653 0.247376 -0.036115 0.321456
79 H 12 S -0.136394 0.046653 -0.198050 -0.668606 0.038867
80 H 13 S -0.043291 0.198653 0.247376 -0.036115 0.321456
81 H 13 S -0.136394 0.046653 -0.198050 -0.668606 0.038867
82 H 14 S 0.043291 0.198653 0.247376 -0.036115 -0.321456
83 H 14 S 0.136394 0.046653 -0.198050 -0.668606 -0.038867
84 H 15 S 0.043291 0.198653 0.247376 -0.036115 -0.321456
85 H 15 S 0.136394 0.046653 -0.198050 -0.668606 -0.038867
86 H 16 S 0.043291 0.198653 0.247376 -0.036115 -0.321456
87 H 16 S 0.136394 0.046653 -0.198050 -0.668606 -0.038867
88 H 17 S 0.043291 0.198653 0.247376 -0.036115 -0.321456
89 H 17 S 0.136394 0.046653 -0.198050 -0.668606 -0.038867
51 52 53 54 55
-0.2027 0.0991 1.5885 -0.1586 0.9038
A B1 B1 B1 B1
1 CU 1 S -0.009781 -0.000000 0.000000 -0.000000 0.000000
2 CU 1 S -0.004698 -0.000000 0.000000 -0.000000 0.000000
3 CU 1 X -0.000000 -0.000000 0.000000 -0.000000 0.000000
4 CU 1 Y -0.000000 -0.000000 0.000000 -0.000000 0.000000
5 CU 1 Z -0.000000 -0.003585 -0.062073 0.000928 -0.015903
6 CU 1 S 0.187124 -0.000000 0.000000 -0.000000 0.000000
7 CU 1 X -0.000000 -0.000000 0.000000 -0.000000 0.000000
8 CU 1 Y -0.000000 -0.000000 0.000000 -0.000000 0.000000
9 CU 1 Z -0.000000 -0.022962 -0.073609 -0.034419 0.045519
10 CU 1 S 0.407574 -0.000000 0.000000 -0.000000 0.000000
11 CU 1 X -0.000000 -0.000000 0.000000 -0.000000 0.000000
12 CU 1 Y -0.000000 -0.000000 0.000000 -0.000000 0.000000
13 CU 1 Z -0.000000 -0.243826 -2.039214 -0.217934 -0.068843
14 CU 1 S 1.613140 -0.000000 0.000000 -0.000000 0.000000
15 CU 1 X -0.000000 -0.000000 0.000000 -0.000000 0.000000
16 CU 1 Y -0.000000 -0.000000 0.000000 -0.000000 0.000000
17 CU 1 Z -0.000000 2.771535 0.452507 1.580821 -0.150019
18 CU 1 XX 0.049462 -0.000000 0.000000 -0.000000 0.000000
19 CU 1 YY -0.098925 -0.000000 0.000000 -0.000000 0.000000
20 CU 1 ZZ 0.049462 -0.000000 0.000000 -0.000000 0.000000
21 CU 1 XY -0.000000 0.005568 -0.000073 0.002506 0.039488
22 CU 1 XZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
23 CU 1 YZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
24 CU 1 XX 0.026057 -0.000000 0.000000 -0.000000 0.000000
25 CU 1 YY -0.052114 -0.000000 0.000000 -0.000000 0.000000
26 CU 1 ZZ 0.026057 -0.000000 0.000000 -0.000000 0.000000
27 CU 1 XY -0.000000 0.000452 -0.000071 0.001118 -0.005846
28 CU 1 XZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
29 CU 1 YZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
30 N 2 S 0.050023 -0.038268 -0.023675 0.040983 -0.018621
31 N 2 S -0.086962 0.045556 -0.971667 -0.072344 0.067213
32 N 2 X -0.014566 -0.071476 -0.090974 -0.006709 -0.131569
33 N 2 Y 0.006555 -0.040333 0.000779 0.004507 -0.349082
34 N 2 Z 0.014566 0.109375 0.129298 -0.066855 -0.281775
35 N 2 S -0.498212 0.850962 2.228741 -0.431767 0.108074
36 N 2 X -0.035125 -0.252337 0.301579 -0.044337 0.218713
37 N 2 Y 0.022276 -0.042991 -0.005389 0.014404 0.446222
38 N 2 Z 0.035125 0.343466 -0.174618 -0.090274 0.572432
39 N 3 S 0.050023 0.038268 0.023675 -0.040983 0.018621
40 N 3 S -0.086962 -0.045556 0.971667 0.072344 -0.067213
41 N 3 X 0.014566 -0.071476 -0.090974 -0.006709 -0.131569
42 N 3 Y 0.006555 0.040333 -0.000779 -0.004507 0.349082
43 N 3 Z -0.014566 0.109375 0.129298 -0.066855 -0.281775
44 N 3 S -0.498212 -0.850962 -2.228741 0.431767 -0.108074
45 N 3 X 0.035125 -0.252337 0.301579 -0.044337 0.218713
46 N 3 Y 0.022276 0.042991 0.005389 -0.014404 -0.446222
47 N 3 Z -0.035125 0.343466 -0.174618 -0.090274 0.572432
48 N 4 S 0.050023 0.038268 0.023675 -0.040983 0.018621
49 N 4 S -0.086962 -0.045556 0.971667 0.072344 -0.067213
50 N 4 X -0.014566 0.071476 0.090974 0.006709 0.131569
51 N 4 Y -0.006555 -0.040333 0.000779 0.004507 -0.349082
52 N 4 Z -0.014566 0.109375 0.129298 -0.066855 -0.281775
53 N 4 S -0.498212 -0.850962 -2.228741 0.431767 -0.108074
54 N 4 X -0.035125 0.252337 -0.301579 0.044337 -0.218713
55 N 4 Y -0.022276 -0.042991 -0.005389 0.014404 0.446222
56 N 4 Z -0.035125 0.343466 -0.174618 -0.090274 0.572432
57 N 5 S 0.050023 -0.038268 -0.023675 0.040983 -0.018621
58 N 5 S -0.086962 0.045556 -0.971667 -0.072344 0.067213
59 N 5 X 0.014566 0.071476 0.090974 0.006709 0.131569
60 N 5 Y -0.006555 0.040333 -0.000779 -0.004507 0.349082
61 N 5 Z 0.014566 0.109375 0.129298 -0.066855 -0.281775
62 N 5 S -0.498212 0.850962 2.228741 -0.431767 0.108074
63 N 5 X 0.035125 0.252337 -0.301579 0.044337 -0.218713
64 N 5 Y -0.022276 0.042991 0.005389 -0.014404 -0.446222
65 N 5 Z 0.035125 0.343466 -0.174618 -0.090274 0.572432
66 H 6 S 0.020968 -0.010485 -0.260054 0.024060 -0.425749
67 H 6 S 0.100495 -0.974925 -0.245217 0.031301 0.614735
68 H 7 S 0.020968 0.010485 0.260054 -0.024060 0.425749
69 H 7 S 0.100495 0.974925 0.245217 -0.031301 -0.614735
70 H 8 S 0.020968 0.010485 0.260054 -0.024060 0.425749
71 H 8 S 0.100495 0.974925 0.245217 -0.031301 -0.614735
72 H 9 S 0.020968 -0.010485 -0.260054 0.024060 -0.425749
73 H 9 S 0.100495 -0.974925 -0.245217 0.031301 0.614735
74 H 10 S 0.018436 -0.015223 -0.263460 0.030018 0.012574
75 H 10 S 0.055489 -0.479475 -0.167996 0.041566 -0.033303
76 H 11 S 0.018436 0.015223 0.263460 -0.030018 -0.012574
77 H 11 S 0.055489 0.479475 0.167996 -0.041566 0.033303
78 H 12 S 0.018436 0.015223 0.263460 -0.030018 -0.012574
79 H 12 S 0.055489 0.479475 0.167996 -0.041566 0.033303
80 H 13 S 0.018436 -0.015223 -0.263460 0.030018 0.012574
81 H 13 S 0.055489 -0.479475 -0.167996 0.041566 -0.033303
82 H 14 S 0.018436 -0.044493 -0.233238 0.006850 -0.003557
83 H 14 S 0.055489 -1.111069 -0.348296 -0.030808 -0.516360
84 H 15 S 0.018436 0.044493 0.233238 -0.006850 0.003557
85 H 15 S 0.055489 1.111069 0.348296 0.030808 0.516360
86 H 16 S 0.018436 0.044493 0.233238 -0.006850 0.003557
87 H 16 S 0.055489 1.111069 0.348296 0.030808 0.516360
88 H 17 S 0.018436 -0.044493 -0.233238 0.006850 -0.003557
89 H 17 S 0.055489 -1.111069 -0.348296 -0.030808 -0.516360
56 57 58 59 60
0.9054 2.0589 0.8443 0.7003 0.5499
B1 B1 B1 B1 B1
1 CU 1 S -0.000000 -0.000000 0.000000 0.000000 0.000000
2 CU 1 S -0.000000 -0.000000 0.000000 0.000000 0.000000
3 CU 1 X -0.000000 -0.000000 0.000000 0.000000 0.000000
4 CU 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
5 CU 1 Z -0.001964 -0.001080 0.004892 0.047713 0.017810
6 CU 1 S -0.000000 -0.000000 0.000000 0.000000 0.000000
7 CU 1 X -0.000000 -0.000000 0.000000 0.000000 0.000000
8 CU 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
9 CU 1 Z -0.014235 0.000949 0.101158 0.029433 -0.006361
10 CU 1 S -0.000000 -0.000000 0.000000 0.000000 0.000000
11 CU 1 X -0.000000 -0.000000 0.000000 0.000000 0.000000
12 CU 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
13 CU 1 Z -0.147000 -0.019794 0.822679 1.359612 0.382400
14 CU 1 S -0.000000 -0.000000 0.000000 0.000000 0.000000
15 CU 1 X -0.000000 -0.000000 0.000000 0.000000 0.000000
16 CU 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
17 CU 1 Z 0.429380 -0.074970 -0.073253 0.462408 -0.253831
18 CU 1 XX -0.000000 -0.000000 0.000000 0.000000 0.000000
19 CU 1 YY -0.000000 -0.000000 0.000000 0.000000 0.000000
20 CU 1 ZZ -0.000000 -0.000000 0.000000 0.000000 0.000000
21 CU 1 XY -0.047403 -0.772351 -0.005461 -0.026247 0.136260
22 CU 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000
23 CU 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
24 CU 1 XX -0.000000 -0.000000 0.000000 0.000000 0.000000
25 CU 1 YY -0.000000 -0.000000 0.000000 0.000000 0.000000
26 CU 1 ZZ -0.000000 -0.000000 0.000000 0.000000 0.000000
27 CU 1 XY 0.013222 1.019400 -0.005804 0.013088 -0.019409
28 CU 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000
29 CU 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
30 N 2 S -0.008302 -0.000225 -0.025973 0.000298 0.005795
31 N 2 S 0.082827 0.000687 0.049294 -0.006429 -0.032414
32 N 2 X -0.278631 -0.004988 0.219878 0.285190 -0.037077
33 N 2 Y 0.256752 -0.074048 0.193753 -0.089732 -0.232333
34 N 2 Z -0.216631 -0.003764 -0.183540 0.073739 -0.043869
35 N 2 S -0.088524 -0.001847 0.225176 -0.069978 -0.056332
36 N 2 X 0.274551 0.022805 -0.526439 -0.950474 -0.141107
37 N 2 Y -0.418379 0.259756 -0.177802 -0.046916 0.628452
38 N 2 Z 0.241830 0.006631 0.611241 -0.098165 -0.043497
39 N 3 S 0.008302 0.000225 0.025973 -0.000298 -0.005795
40 N 3 S -0.082827 -0.000687 -0.049294 0.006429 0.032414
41 N 3 X -0.278631 -0.004988 0.219878 0.285190 -0.037077
42 N 3 Y -0.256752 0.074048 -0.193753 0.089732 0.232333
43 N 3 Z -0.216631 -0.003764 -0.183540 0.073739 -0.043869
44 N 3 S 0.088524 0.001847 -0.225176 0.069978 0.056332
45 N 3 X 0.274551 0.022805 -0.526439 -0.950474 -0.141107
46 N 3 Y 0.418379 -0.259756 0.177802 0.046916 -0.628452
47 N 3 Z 0.241830 0.006631 0.611241 -0.098165 -0.043497
48 N 4 S 0.008302 0.000225 0.025973 -0.000298 -0.005795
49 N 4 S -0.082827 -0.000687 -0.049294 0.006429 0.032414
50 N 4 X 0.278631 0.004988 -0.219878 -0.285190 0.037077
51 N 4 Y 0.256752 -0.074048 0.193753 -0.089732 -0.232333
52 N 4 Z -0.216631 -0.003764 -0.183540 0.073739 -0.043869
53 N 4 S 0.088524 0.001847 -0.225176 0.069978 0.056332
54 N 4 X -0.274551 -0.022805 0.526439 0.950474 0.141107
55 N 4 Y -0.418379 0.259756 -0.177802 -0.046916 0.628452
56 N 4 Z 0.241830 0.006631 0.611241 -0.098165 -0.043497
57 N 5 S -0.008302 -0.000225 -0.025973 0.000298 0.005795
58 N 5 S 0.082827 0.000687 0.049294 -0.006429 -0.032414
59 N 5 X 0.278631 0.004988 -0.219878 -0.285190 0.037077
60 N 5 Y -0.256752 0.074048 -0.193753 0.089732 0.232333
61 N 5 Z -0.216631 -0.003764 -0.183540 0.073739 -0.043869
62 N 5 S -0.088524 -0.001847 0.225176 -0.069978 -0.056332
63 N 5 X -0.274551 -0.022805 0.526439 0.950474 0.141107
64 N 5 Y 0.418379 -0.259756 0.177802 0.046916 -0.628452
65 N 5 Z 0.241830 0.006631 0.611241 -0.098165 -0.043497
66 H 6 S 0.023800 0.057490 -0.048829 -0.233847 0.383744
67 H 6 S -0.335695 0.138019 -0.384751 -0.139328 0.015713
68 H 7 S -0.023800 -0.057490 0.048829 0.233847 -0.383744
69 H 7 S 0.335695 -0.138019 0.384751 0.139328 -0.015713
70 H 8 S -0.023800 -0.057490 0.048829 0.233847 -0.383744
71 H 8 S 0.335695 -0.138019 0.384751 0.139328 -0.015713
72 H 9 S 0.023800 0.057490 -0.048829 -0.233847 0.383744
73 H 9 S -0.335695 0.138019 -0.384751 -0.139328 0.015713
74 H 10 S -0.453128 -0.018319 -0.156171 -0.289515 -0.301579
75 H 10 S 0.802065 -0.066038 -0.134414 -0.201563 -0.027714
76 H 11 S 0.453128 0.018319 0.156171 0.289515 0.301579
77 H 11 S -0.802065 0.066038 0.134414 0.201563 0.027714
78 H 12 S 0.453128 0.018319 0.156171 0.289515 0.301579
79 H 12 S -0.802065 0.066038 0.134414 0.201563 0.027714
80 H 13 S -0.453128 -0.018319 -0.156171 -0.289515 -0.301579
81 H 13 S 0.802065 -0.066038 -0.134414 -0.201563 -0.027714
82 H 14 S 0.243858 -0.045330 -0.508138 0.273649 -0.088306
83 H 14 S -0.434802 -0.025265 0.174756 -0.152506 0.103169
84 H 15 S -0.243858 0.045330 0.508138 -0.273649 0.088306
85 H 15 S 0.434802 0.025265 -0.174756 0.152506 -0.103169
86 H 16 S -0.243858 0.045330 0.508138 -0.273649 0.088306
87 H 16 S 0.434802 0.025265 -0.174756 0.152506 -0.103169
88 H 17 S 0.243858 -0.045330 -0.508138 0.273649 -0.088306
89 H 17 S -0.434802 -0.025265 0.174756 -0.152506 0.103169
61 62 63 64 65
1.0327 -0.0091 0.3049 0.0991 1.5885
B1 B1 B1 B3 B3
1 CU 1 S -0.000000 0.000000 -0.000000 0.000000 -0.000000
2 CU 1 S -0.000000 0.000000 -0.000000 0.000000 -0.000000
3 CU 1 X -0.000000 0.000000 -0.000000 -0.003585 0.062073
4 CU 1 Y -0.000000 0.000000 -0.000000 0.000000 -0.000000
5 CU 1 Z -0.003977 0.011368 0.115983 0.000000 -0.000000
6 CU 1 S -0.000000 0.000000 -0.000000 0.000000 -0.000000
7 CU 1 X -0.000000 0.000000 -0.000000 -0.022962 0.073609
8 CU 1 Y -0.000000 0.000000 -0.000000 0.000000 -0.000000
9 CU 1 Z 0.043267 -0.022477 -0.099744 0.000000 -0.000000
10 CU 1 S -0.000000 0.000000 -0.000000 0.000000 -0.000000
11 CU 1 X -0.000000 0.000000 -0.000000 -0.243826 2.039214
12 CU 1 Y -0.000000 0.000000 -0.000000 0.000000 -0.000000
13 CU 1 Z 0.203013 0.110104 2.068527 0.000000 -0.000000
14 CU 1 S -0.000000 0.000000 -0.000000 0.000000 -0.000000
15 CU 1 X -0.000000 0.000000 -0.000000 2.771535 -0.452507
16 CU 1 Y -0.000000 0.000000 -0.000000 0.000000 -0.000000
17 CU 1 Z 1.284295 -0.150516 -1.048507 0.000000 -0.000000
18 CU 1 XX -0.000000 0.000000 -0.000000 0.000000 -0.000000
19 CU 1 YY -0.000000 0.000000 -0.000000 0.000000 -0.000000
20 CU 1 ZZ -0.000000 0.000000 -0.000000 0.000000 -0.000000
21 CU 1 XY -0.009093 -0.020409 -0.014712 0.000000 -0.000000
22 CU 1 XZ -0.000000 0.000000 -0.000000 0.000000 -0.000000
23 CU 1 YZ -0.000000 0.000000 -0.000000 0.005568 0.000073
24 CU 1 XX -0.000000 0.000000 -0.000000 0.000000 -0.000000
25 CU 1 YY -0.000000 0.000000 -0.000000 0.000000 -0.000000
26 CU 1 ZZ -0.000000 0.000000 -0.000000 0.000000 -0.000000
27 CU 1 XY 0.004247 -0.011717 -0.000666 0.000000 -0.000000
28 CU 1 XZ -0.000000 0.000000 -0.000000 0.000000 -0.000000
29 CU 1 YZ -0.000000 0.000000 -0.000000 0.000452 0.000071
30 N 2 S 0.025832 0.016624 0.033285 0.038268 -0.023675
31 N 2 S -0.469773 -0.029657 -0.147229 -0.045556 -0.971667
32 N 2 X 0.174615 0.061259 -0.202801 0.109375 -0.129298
33 N 2 Y 0.027225 -0.137309 0.025113 0.040333 0.000779
34 N 2 Z -0.351270 0.053389 0.052856 -0.071476 0.090974
35 N 2 S 1.020567 -0.248515 -0.263629 -0.850962 2.228741
36 N 2 X -0.336136 0.285464 -0.303639 0.343466 0.174618
37 N 2 Y -0.062713 -0.382829 -0.044212 0.042991 -0.005389
38 N 2 Z 0.644103 0.211262 0.168242 -0.252337 -0.301579
39 N 3 S -0.025832 -0.016624 -0.033285 -0.038268 0.023675
40 N 3 S 0.469773 0.029657 0.147229 0.045556 0.971667
41 N 3 X 0.174615 0.061259 -0.202801 0.109375 -0.129298
42 N 3 Y -0.027225 0.137309 -0.025113 -0.040333 -0.000779
43 N 3 Z -0.351270 0.053389 0.052856 -0.071476 0.090974
44 N 3 S -1.020567 0.248515 0.263629 0.850962 -2.228741
45 N 3 X -0.336136 0.285464 -0.303639 0.343466 0.174618
46 N 3 Y 0.062713 0.382829 0.044212 -0.042991 0.005389
47 N 3 Z 0.644103 0.211262 0.168242 -0.252337 -0.301579
48 N 4 S -0.025832 -0.016624 -0.033285 0.038268 -0.023675
49 N 4 S 0.469773 0.029657 0.147229 -0.045556 -0.971667
50 N 4 X -0.174615 -0.061259 0.202801 0.109375 -0.129298
51 N 4 Y 0.027225 -0.137309 0.025113 -0.040333 -0.000779
52 N 4 Z -0.351270 0.053389 0.052856 0.071476 -0.090974
53 N 4 S -1.020567 0.248515 0.263629 -0.850962 2.228741
54 N 4 X 0.336136 -0.285464 0.303639 0.343466 0.174618
55 N 4 Y -0.062713 -0.382829 -0.044212 -0.042991 0.005389
56 N 4 Z 0.644103 0.211262 0.168242 0.252337 0.301579
57 N 5 S 0.025832 0.016624 0.033285 -0.038268 0.023675
58 N 5 S -0.469773 -0.029657 -0.147229 0.045556 0.971667
59 N 5 X -0.174615 -0.061259 0.202801 0.109375 -0.129298
60 N 5 Y -0.027225 0.137309 -0.025113 0.040333 0.000779
61 N 5 Z -0.351270 0.053389 0.052856 0.071476 -0.090974
62 N 5 S 1.020567 -0.248515 -0.263629 0.850962 -2.228741
63 N 5 X 0.336136 -0.285464 0.303639 0.343466 0.174618
64 N 5 Y 0.062713 0.382829 0.044212 0.042991 -0.005389
65 N 5 Z 0.644103 0.211262 0.168242 0.252337 0.301579
66 H 6 S 0.232415 -0.016709 -0.054610 0.010485 -0.260054
67 H 6 S -0.738094 -0.484956 0.067989 0.974925 -0.245217
68 H 7 S -0.232415 0.016709 0.054610 -0.010485 0.260054
69 H 7 S 0.738094 0.484956 -0.067989 -0.974925 0.245217
70 H 8 S -0.232415 0.016709 0.054610 0.010485 -0.260054
71 H 8 S 0.738094 0.484956 -0.067989 0.974925 -0.245217
72 H 9 S 0.232415 -0.016709 -0.054610 -0.010485 0.260054
73 H 9 S -0.738094 -0.484956 0.067989 -0.974925 0.245217
74 H 10 S 0.224295 0.071237 0.056518 0.044493 -0.233238
75 H 10 S -0.480123 0.930542 -0.211556 1.111069 -0.348296
76 H 11 S -0.224295 -0.071237 -0.056518 -0.044493 0.233238
77 H 11 S 0.480123 -0.930542 0.211556 -1.111069 0.348296
78 H 12 S -0.224295 -0.071237 -0.056518 0.044493 -0.233238
79 H 12 S 0.480123 -0.930542 0.211556 1.111069 -0.348296
80 H 13 S 0.224295 0.071237 0.056518 -0.044493 0.233238
81 H 13 S -0.480123 0.930542 -0.211556 -1.111069 0.348296
82 H 14 S 0.279928 -0.034492 -0.057318 0.015223 -0.263460
83 H 14 S -0.929091 -0.004061 0.293796 0.479475 -0.167996
84 H 15 S -0.279928 0.034492 0.057318 -0.015223 0.263460
85 H 15 S 0.929091 0.004061 -0.293796 -0.479475 0.167996
86 H 16 S -0.279928 0.034492 0.057318 0.015223 -0.263460
87 H 16 S 0.929091 0.004061 -0.293796 0.479475 -0.167996
88 H 17 S 0.279928 -0.034492 -0.057318 -0.015223 0.263460
89 H 17 S -0.929091 -0.004061 0.293796 -0.479475 0.167996
66 67 68 69 70
-0.1586 0.9038 0.9054 2.0589 0.8443
B3 B3 B3 B3 B3
1 CU 1 S -0.000000 0.000000 0.000000 0.000000 -0.000000
2 CU 1 S -0.000000 0.000000 0.000000 0.000000 -0.000000
3 CU 1 X 0.000928 0.015903 0.001964 -0.001080 0.004892
4 CU 1 Y -0.000000 0.000000 0.000000 0.000000 -0.000000
5 CU 1 Z -0.000000 0.000000 0.000000 0.000000 -0.000000
6 CU 1 S -0.000000 0.000000 0.000000 0.000000 -0.000000
7 CU 1 X -0.034419 -0.045519 0.014235 0.000949 0.101158
8 CU 1 Y -0.000000 0.000000 0.000000 0.000000 -0.000000
9 CU 1 Z -0.000000 0.000000 0.000000 0.000000 -0.000000
10 CU 1 S -0.000000 0.000000 0.000000 0.000000 -0.000000
11 CU 1 X -0.217934 0.068843 0.147000 -0.019794 0.822679
12 CU 1 Y -0.000000 0.000000 0.000000 0.000000 -0.000000
13 CU 1 Z -0.000000 0.000000 0.000000 0.000000 -0.000000
14 CU 1 S -0.000000 0.000000 0.000000 0.000000 -0.000000
15 CU 1 X 1.580821 0.150019 -0.429380 -0.074970 -0.073253
16 CU 1 Y -0.000000 0.000000 0.000000 0.000000 -0.000000
17 CU 1 Z -0.000000 0.000000 0.000000 0.000000 -0.000000
18 CU 1 XX -0.000000 0.000000 0.000000 0.000000 -0.000000
19 CU 1 YY -0.000000 0.000000 0.000000 0.000000 -0.000000
20 CU 1 ZZ -0.000000 0.000000 0.000000 0.000000 -0.000000
21 CU 1 XY -0.000000 0.000000 0.000000 0.000000 -0.000000
22 CU 1 XZ -0.000000 0.000000 0.000000 0.000000 -0.000000
23 CU 1 YZ 0.002506 -0.039488 0.047403 -0.772351 -0.005461
24 CU 1 XX -0.000000 0.000000 0.000000 0.000000 -0.000000
25 CU 1 YY -0.000000 0.000000 0.000000 0.000000 -0.000000
26 CU 1 ZZ -0.000000 0.000000 0.000000 0.000000 -0.000000
27 CU 1 XY -0.000000 0.000000 0.000000 0.000000 -0.000000
28 CU 1 XZ -0.000000 0.000000 0.000000 0.000000 -0.000000
29 CU 1 YZ 0.001118 0.005846 -0.013222 1.019400 -0.005804
30 N 2 S -0.040983 -0.018621 -0.008302 0.000225 0.025973
31 N 2 S 0.072344 0.067213 0.082827 -0.000687 -0.049294
32 N 2 X -0.066855 0.281775 0.216631 -0.003764 -0.183540
33 N 2 Y -0.004507 -0.349082 0.256752 0.074048 -0.193753
34 N 2 Z -0.006709 0.131569 0.278631 -0.004988 0.219878
35 N 2 S 0.431767 0.108074 -0.088524 0.001847 -0.225176
36 N 2 X -0.090274 -0.572432 -0.241830 0.006631 0.611241
37 N 2 Y -0.014404 0.446222 -0.418379 -0.259756 0.177802
38 N 2 Z -0.044337 -0.218713 -0.274551 0.022805 -0.526439
39 N 3 S 0.040983 0.018621 0.008302 -0.000225 -0.025973
40 N 3 S -0.072344 -0.067213 -0.082827 0.000687 0.049294
41 N 3 X -0.066855 0.281775 0.216631 -0.003764 -0.183540
42 N 3 Y 0.004507 0.349082 -0.256752 -0.074048 0.193753
43 N 3 Z -0.006709 0.131569 0.278631 -0.004988 0.219878
44 N 3 S -0.431767 -0.108074 0.088524 -0.001847 0.225176
45 N 3 X -0.090274 -0.572432 -0.241830 0.006631 0.611241
46 N 3 Y 0.014404 -0.446222 0.418379 0.259756 -0.177802
47 N 3 Z -0.044337 -0.218713 -0.274551 0.022805 -0.526439
48 N 4 S -0.040983 -0.018621 -0.008302 0.000225 0.025973
49 N 4 S 0.072344 0.067213 0.082827 -0.000687 -0.049294
50 N 4 X -0.066855 0.281775 0.216631 -0.003764 -0.183540
51 N 4 Y 0.004507 0.349082 -0.256752 -0.074048 0.193753
52 N 4 Z 0.006709 -0.131569 -0.278631 0.004988 -0.219878
53 N 4 S 0.431767 0.108074 -0.088524 0.001847 -0.225176
54 N 4 X -0.090274 -0.572432 -0.241830 0.006631 0.611241
55 N 4 Y 0.014404 -0.446222 0.418379 0.259756 -0.177802
56 N 4 Z 0.044337 0.218713 0.274551 -0.022805 0.526439
57 N 5 S 0.040983 0.018621 0.008302 -0.000225 -0.025973
58 N 5 S -0.072344 -0.067213 -0.082827 0.000687 0.049294
59 N 5 X -0.066855 0.281775 0.216631 -0.003764 -0.183540
60 N 5 Y -0.004507 -0.349082 0.256752 0.074048 -0.193753
61 N 5 Z 0.006709 -0.131569 -0.278631 0.004988 -0.219878
62 N 5 S -0.431767 -0.108074 0.088524 -0.001847 0.225176
63 N 5 X -0.090274 -0.572432 -0.241830 0.006631 0.611241
64 N 5 Y -0.014404 0.446222 -0.418379 -0.259756 0.177802
65 N 5 Z 0.044337 0.218713 0.274551 -0.022805 0.526439
66 H 6 S -0.024060 -0.425749 0.023800 -0.057490 0.048829
67 H 6 S -0.031301 0.614735 -0.335695 -0.138019 0.384751
68 H 7 S 0.024060 0.425749 -0.023800 0.057490 -0.048829
69 H 7 S 0.031301 -0.614735 0.335695 0.138019 -0.384751
70 H 8 S -0.024060 -0.425749 0.023800 -0.057490 0.048829
71 H 8 S -0.031301 0.614735 -0.335695 -0.138019 0.384751
72 H 9 S 0.024060 0.425749 -0.023800 0.057490 -0.048829
73 H 9 S 0.031301 -0.614735 0.335695 0.138019 -0.384751
74 H 10 S -0.006850 -0.003557 0.243858 0.045330 0.508138
75 H 10 S 0.030808 -0.516360 -0.434802 0.025265 -0.174756
76 H 11 S 0.006850 0.003557 -0.243858 -0.045330 -0.508138
77 H 11 S -0.030808 0.516360 0.434802 -0.025265 0.174756
78 H 12 S -0.006850 -0.003557 0.243858 0.045330 0.508138
79 H 12 S 0.030808 -0.516360 -0.434802 0.025265 -0.174756
80 H 13 S 0.006850 0.003557 -0.243858 -0.045330 -0.508138
81 H 13 S -0.030808 0.516360 0.434802 -0.025265 0.174756
82 H 14 S -0.030018 0.012574 -0.453128 0.018319 0.156171
83 H 14 S -0.041566 -0.033303 0.802065 0.066038 0.134414
84 H 15 S 0.030018 -0.012574 0.453128 -0.018319 -0.156171
85 H 15 S 0.041566 0.033303 -0.802065 -0.066038 -0.134414
86 H 16 S -0.030018 0.012574 -0.453128 0.018319 0.156171
87 H 16 S -0.041566 -0.033303 0.802065 0.066038 0.134414
88 H 17 S 0.030018 -0.012574 0.453128 -0.018319 -0.156171
89 H 17 S 0.041566 0.033303 -0.802065 -0.066038 -0.134414
71 72 73 74 75
0.7003 0.5499 1.0327 0.3049 1.2653
B3 B3 B3 B3 B2
1 CU 1 S -0.000000 -0.000000 -0.000000 -0.000000 0.000000
2 CU 1 S -0.000000 -0.000000 -0.000000 -0.000000 0.000000
3 CU 1 X 0.047713 -0.017810 -0.003977 0.115983 0.000000
4 CU 1 Y -0.000000 -0.000000 -0.000000 -0.000000 0.000787
5 CU 1 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000
6 CU 1 S -0.000000 -0.000000 -0.000000 -0.000000 0.000000
7 CU 1 X 0.029433 0.006361 0.043267 -0.099744 0.000000
8 CU 1 Y -0.000000 -0.000000 -0.000000 -0.000000 0.001247
9 CU 1 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000
10 CU 1 S -0.000000 -0.000000 -0.000000 -0.000000 0.000000
11 CU 1 X 1.359612 -0.382400 0.203013 2.068527 0.000000
12 CU 1 Y -0.000000 -0.000000 -0.000000 -0.000000 0.027481
13 CU 1 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000
14 CU 1 S -0.000000 -0.000000 -0.000000 -0.000000 0.000000
15 CU 1 X 0.462408 0.253831 1.284295 -1.048507 0.000000
16 CU 1 Y -0.000000 -0.000000 -0.000000 -0.000000 -0.077740
17 CU 1 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000
18 CU 1 XX -0.000000 -0.000000 -0.000000 -0.000000 0.000000
19 CU 1 YY -0.000000 -0.000000 -0.000000 -0.000000 0.000000
20 CU 1 ZZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000
21 CU 1 XY -0.000000 -0.000000 -0.000000 -0.000000 0.000000
22 CU 1 XZ -0.000000 -0.000000 -0.000000 -0.000000 0.262316
23 CU 1 YZ -0.026247 -0.136260 -0.009093 -0.014712 0.000000
24 CU 1 XX -0.000000 -0.000000 -0.000000 -0.000000 0.000000
25 CU 1 YY -0.000000 -0.000000 -0.000000 -0.000000 0.000000
26 CU 1 ZZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000
27 CU 1 XY -0.000000 -0.000000 -0.000000 -0.000000 0.000000
28 CU 1 XZ -0.000000 -0.000000 -0.000000 -0.000000 -0.173012
29 CU 1 YZ 0.013088 0.019409 0.004247 -0.000666 0.000000
30 N 2 S -0.000298 0.005795 -0.025832 -0.033285 -0.001324
31 N 2 S 0.006429 -0.032414 0.469773 0.147229 -0.837679
32 N 2 X 0.073739 0.043869 -0.351270 0.052856 -0.096698
33 N 2 Y 0.089732 -0.232333 -0.027225 -0.025113 0.018106
34 N 2 Z 0.285190 0.037077 0.174615 -0.202801 0.096698
35 N 2 S 0.069978 -0.056332 -1.020567 0.263629 1.579039
36 N 2 X -0.098165 0.043497 0.644103 0.168242 -0.101509
37 N 2 Y 0.046916 0.628452 0.062713 0.044212 -0.032832
38 N 2 Z -0.950474 0.141107 -0.336136 -0.303639 0.101509
39 N 3 S 0.000298 -0.005795 0.025832 0.033285 -0.001324
40 N 3 S -0.006429 0.032414 -0.469773 -0.147229 -0.837679
41 N 3 X 0.073739 0.043869 -0.351270 0.052856 0.096698
42 N 3 Y -0.089732 0.232333 0.027225 0.025113 0.018106
43 N 3 Z 0.285190 0.037077 0.174615 -0.202801 -0.096698
44 N 3 S -0.069978 0.056332 1.020567 -0.263629 1.579039
45 N 3 X -0.098165 0.043497 0.644103 0.168242 0.101509
46 N 3 Y -0.046916 -0.628452 -0.062713 -0.044212 -0.032832
47 N 3 Z -0.950474 0.141107 -0.336136 -0.303639 -0.101509
48 N 4 S -0.000298 0.005795 -0.025832 -0.033285 0.001324
49 N 4 S 0.006429 -0.032414 0.469773 0.147229 0.837679
50 N 4 X 0.073739 0.043869 -0.351270 0.052856 0.096698
51 N 4 Y -0.089732 0.232333 0.027225 0.025113 0.018106
52 N 4 Z -0.285190 -0.037077 -0.174615 0.202801 0.096698
53 N 4 S 0.069978 -0.056332 -1.020567 0.263629 -1.579039
54 N 4 X -0.098165 0.043497 0.644103 0.168242 0.101509
55 N 4 Y -0.046916 -0.628452 -0.062713 -0.044212 -0.032832
56 N 4 Z 0.950474 -0.141107 0.336136 0.303639 0.101509
57 N 5 S 0.000298 -0.005795 0.025832 0.033285 0.001324
58 N 5 S -0.006429 0.032414 -0.469773 -0.147229 0.837679
59 N 5 X 0.073739 0.043869 -0.351270 0.052856 -0.096698
60 N 5 Y 0.089732 -0.232333 -0.027225 -0.025113 0.018106
61 N 5 Z -0.285190 -0.037077 -0.174615 0.202801 -0.096698
62 N 5 S -0.069978 0.056332 1.020567 -0.263629 -1.579039
63 N 5 X -0.098165 0.043497 0.644103 0.168242 -0.101509
64 N 5 Y 0.046916 0.628452 0.062713 0.044212 -0.032832
65 N 5 Z 0.950474 -0.141107 0.336136 0.303639 -0.101509
66 H 6 S 0.233847 0.383744 -0.232415 0.054610 -0.193864
67 H 6 S 0.139328 0.015713 0.738094 -0.067989 -0.343441
68 H 7 S -0.233847 -0.383744 0.232415 -0.054610 -0.193864
69 H 7 S -0.139328 -0.015713 -0.738094 0.067989 -0.343441
70 H 8 S 0.233847 0.383744 -0.232415 0.054610 0.193864
71 H 8 S 0.139328 0.015713 0.738094 -0.067989 0.343441
72 H 9 S -0.233847 -0.383744 0.232415 -0.054610 0.193864
73 H 9 S -0.139328 -0.015713 -0.738094 0.067989 0.343441
74 H 10 S -0.273649 -0.088306 -0.279928 0.057318 -0.251955
75 H 10 S 0.152506 0.103169 0.929091 -0.293796 -0.193200
76 H 11 S 0.273649 0.088306 0.279928 -0.057318 -0.251955
77 H 11 S -0.152506 -0.103169 -0.929091 0.293796 -0.193200
78 H 12 S -0.273649 -0.088306 -0.279928 0.057318 0.251955
79 H 12 S 0.152506 0.103169 0.929091 -0.293796 0.193200
80 H 13 S 0.273649 0.088306 0.279928 -0.057318 0.251955
81 H 13 S -0.152506 -0.103169 -0.929091 0.293796 0.193200
82 H 14 S 0.289515 -0.301579 -0.224295 -0.056518 -0.251955
83 H 14 S 0.201563 -0.027714 0.480123 0.211556 -0.193200
84 H 15 S -0.289515 0.301579 0.224295 0.056518 -0.251955
85 H 15 S -0.201563 0.027714 -0.480123 -0.211556 -0.193200
86 H 16 S 0.289515 -0.301579 -0.224295 -0.056518 0.251955
87 H 16 S 0.201563 -0.027714 0.480123 0.211556 0.193200
88 H 17 S -0.289515 0.301579 0.224295 0.056518 0.251955
89 H 17 S -0.201563 0.027714 -0.480123 -0.211556 0.193200
76 77 78 79 80
0.1251 0.8759 2.2122 -0.0531 0.6970
B2 B2 B2 B2 B2
1 CU 1 S 0.000000 -0.000000 -0.000000 0.000000 -0.000000
2 CU 1 S 0.000000 -0.000000 -0.000000 0.000000 -0.000000
3 CU 1 X 0.000000 -0.000000 -0.000000 0.000000 -0.000000
4 CU 1 Y 0.079292 -0.000000 0.001604 0.049851 -0.029266
5 CU 1 Z 0.000000 -0.000000 -0.000000 0.000000 -0.000000
6 CU 1 S 0.000000 -0.000000 -0.000000 0.000000 -0.000000
7 CU 1 X 0.000000 -0.000000 -0.000000 0.000000 -0.000000
8 CU 1 Y -0.089507 -0.000000 0.000003 -0.083230 0.023887
9 CU 1 Z 0.000000 -0.000000 -0.000000 0.000000 -0.000000
10 CU 1 S 0.000000 -0.000000 -0.000000 0.000000 -0.000000
11 CU 1 X 0.000000 -0.000000 -0.000000 0.000000 -0.000000
12 CU 1 Y 1.251780 -0.000000 0.038661 0.588631 -0.541821
13 CU 1 Z 0.000000 -0.000000 -0.000000 0.000000 -0.000000
14 CU 1 S 0.000000 -0.000000 -0.000000 0.000000 -0.000000
15 CU 1 X 0.000000 -0.000000 -0.000000 0.000000 -0.000000
16 CU 1 Y -1.237309 -0.000000 -0.045602 -0.371209 -0.243828
17 CU 1 Z 0.000000 -0.000000 -0.000000 0.000000 -0.000000
18 CU 1 XX 0.000000 -0.000000 -0.000000 0.000000 -0.000000
19 CU 1 YY 0.000000 -0.000000 -0.000000 0.000000 -0.000000
20 CU 1 ZZ 0.000000 -0.000000 -0.000000 0.000000 -0.000000
21 CU 1 XY 0.000000 -0.000000 -0.000000 0.000000 -0.000000
22 CU 1 XZ 0.003956 -0.000000 -0.723824 0.012673 0.002823
23 CU 1 YZ 0.000000 -0.000000 -0.000000 0.000000 -0.000000
24 CU 1 XX 0.000000 -0.000000 -0.000000 0.000000 -0.000000
25 CU 1 YY 0.000000 -0.000000 -0.000000 0.000000 -0.000000
26 CU 1 ZZ 0.000000 -0.000000 -0.000000 0.000000 -0.000000
27 CU 1 XY 0.000000 -0.000000 -0.000000 0.000000 -0.000000
28 CU 1 XZ -0.001342 -0.000000 1.132468 0.005448 0.041717
29 CU 1 YZ 0.000000 -0.000000 -0.000000 0.000000 -0.000000
30 N 2 S 0.005546 -0.000000 -0.015764 0.028578 0.000452
31 N 2 S 0.000397 -0.000000 -0.359964 -0.036729 0.071400
32 N 2 X 0.022544 -0.349302 -0.046387 0.040697 -0.110325
33 N 2 Y -0.165364 -0.000000 0.012868 0.090492 -0.193828
34 N 2 Z -0.022544 -0.349302 0.046387 -0.040697 0.110325
35 N 2 S -0.147869 -0.000000 0.700542 -0.465708 -0.193191
36 N 2 X 0.034017 0.448630 0.140871 0.100069 0.181627
37 N 2 Y -0.411875 -0.000000 -0.048787 0.336887 0.718762
38 N 2 Z -0.034017 0.448630 -0.140871 -0.100069 -0.181627
39 N 3 S 0.005546 -0.000000 -0.015764 0.028578 0.000452
40 N 3 S 0.000397 -0.000000 -0.359964 -0.036729 0.071400
41 N 3 X -0.022544 0.349302 0.046387 -0.040697 0.110325
42 N 3 Y -0.165364 -0.000000 0.012868 0.090492 -0.193828
43 N 3 Z 0.022544 0.349302 -0.046387 0.040697 -0.110325
44 N 3 S -0.147869 -0.000000 0.700542 -0.465708 -0.193191
45 N 3 X -0.034017 -0.448630 -0.140871 -0.100069 -0.181627
46 N 3 Y -0.411875 -0.000000 -0.048787 0.336887 0.718762
47 N 3 Z 0.034017 -0.448630 0.140871 0.100069 0.181627
48 N 4 S -0.005546 -0.000000 0.015764 -0.028578 -0.000452
49 N 4 S -0.000397 -0.000000 0.359964 0.036729 -0.071400
50 N 4 X -0.022544 0.349302 0.046387 -0.040697 0.110325
51 N 4 Y -0.165364 -0.000000 0.012868 0.090492 -0.193828
52 N 4 Z -0.022544 -0.349302 0.046387 -0.040697 0.110325
53 N 4 S 0.147869 -0.000000 -0.700542 0.465708 0.193191
54 N 4 X -0.034017 -0.448630 -0.140871 -0.100069 -0.181627
55 N 4 Y -0.411875 -0.000000 -0.048787 0.336887 0.718762
56 N 4 Z -0.034017 0.448630 -0.140871 -0.100069 -0.181627
57 N 5 S -0.005546 -0.000000 0.015764 -0.028578 -0.000452
58 N 5 S -0.000397 -0.000000 0.359964 0.036729 -0.071400
59 N 5 X 0.022544 -0.349302 -0.046387 0.040697 -0.110325
60 N 5 Y -0.165364 -0.000000 0.012868 0.090492 -0.193828
61 N 5 Z 0.022544 0.349302 -0.046387 0.040697 -0.110325
62 N 5 S 0.147869 -0.000000 -0.700542 0.465708 0.193191
63 N 5 X 0.034017 0.448630 0.140871 0.100069 0.181627
64 N 5 Y -0.411875 -0.000000 -0.048787 0.336887 0.718762
65 N 5 Z 0.034017 -0.448630 0.140871 0.100069 0.181627
66 H 6 S 0.000440 -0.000000 -0.090154 0.076919 0.463674
67 H 6 S -0.712982 -0.000000 -0.119186 0.759641 -0.004261
68 H 7 S 0.000440 -0.000000 -0.090154 0.076919 0.463674
69 H 7 S -0.712982 -0.000000 -0.119186 0.759641 -0.004261
70 H 8 S -0.000440 -0.000000 0.090154 -0.076919 -0.463674
71 H 8 S 0.712982 -0.000000 0.119186 -0.759641 0.004261
72 H 9 S -0.000440 -0.000000 0.090154 -0.076919 -0.463674
73 H 9 S 0.712982 -0.000000 0.119186 -0.759641 0.004261
74 H 10 S 0.008637 -0.300829 -0.100134 -0.018676 -0.189386
75 H 10 S 0.489172 0.636402 -0.016911 0.000940 0.094983
76 H 11 S 0.008637 -0.300829 -0.100134 -0.018676 -0.189386
77 H 11 S 0.489172 0.636402 -0.016911 0.000940 0.094983
78 H 12 S -0.008637 0.300829 0.100134 0.018676 0.189386
79 H 12 S -0.489172 -0.636402 0.016911 -0.000940 -0.094983
80 H 13 S -0.008637 0.300829 0.100134 0.018676 0.189386
81 H 13 S -0.489172 -0.636402 0.016911 -0.000940 -0.094983
82 H 14 S 0.008637 0.300829 -0.100134 -0.018676 -0.189386
83 H 14 S 0.489172 -0.636402 -0.016911 0.000940 0.094983
84 H 15 S 0.008637 0.300829 -0.100134 -0.018676 -0.189386
85 H 15 S 0.489172 -0.636402 -0.016911 0.000940 0.094983
86 H 16 S -0.008637 -0.300829 0.100134 0.018676 0.189386
87 H 16 S -0.489172 0.636402 0.016911 -0.000940 -0.094983
88 H 17 S -0.008637 -0.300829 0.100134 0.018676 0.189386
89 H 17 S -0.489172 0.636402 0.016911 -0.000940 -0.094983
81 82 83 84 85
-0.1956 0.8476 0.9215 0.9039 0.9733
B2 B2 B2 B2 B2
1 CU 1 S -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
2 CU 1 S -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
3 CU 1 X -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
4 CU 1 Y 0.036182 -0.003896 -0.000000 -0.010732 -0.016306
5 CU 1 Z -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
6 CU 1 S -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
7 CU 1 X -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
8 CU 1 Y -0.097776 0.009354 -0.000000 -0.006238 0.002440
9 CU 1 Z -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
10 CU 1 S -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
11 CU 1 X -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
12 CU 1 Y 0.156412 -0.028055 -0.000000 -0.304811 -0.378088
13 CU 1 Z -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
14 CU 1 S -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
15 CU 1 X -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
16 CU 1 Y 1.037395 -0.141767 -0.000000 0.257500 0.178433
17 CU 1 Z -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
18 CU 1 XX -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
19 CU 1 YY -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
20 CU 1 ZZ -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
21 CU 1 XY -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
22 CU 1 XZ -0.000176 -0.038268 -0.000000 0.003316 -0.034556
23 CU 1 YZ -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
24 CU 1 XX -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
25 CU 1 YY -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
26 CU 1 ZZ -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
27 CU 1 XY -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
28 CU 1 XZ -0.000250 -0.110217 -0.000000 -0.024697 -0.039288
29 CU 1 YZ -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
30 N 2 S 0.000578 -0.033546 -0.000000 -0.028143 0.018621
31 N 2 S -0.001922 0.110648 -0.000000 0.224666 -0.392352
32 N 2 X -0.000312 0.234881 -0.185117 -0.052130 0.263127
33 N 2 Y -0.068458 0.135540 -0.000000 -0.394686 -0.283660
34 N 2 Z 0.000312 -0.234881 -0.185117 0.052130 -0.263127
35 N 2 S -0.001109 0.279461 -0.000000 -0.200578 0.887899
36 N 2 X -0.001677 -0.506571 0.574526 -0.040570 -0.412534
37 N 2 Y -0.054053 -0.046427 -0.000000 0.567200 0.587114
38 N 2 Z 0.001677 0.506571 0.574526 0.040570 0.412534
39 N 3 S 0.000578 -0.033546 -0.000000 -0.028143 0.018621
40 N 3 S -0.001922 0.110648 -0.000000 0.224666 -0.392352
41 N 3 X 0.000312 -0.234881 0.185117 0.052130 -0.263127
42 N 3 Y -0.068458 0.135540 -0.000000 -0.394686 -0.283660
43 N 3 Z -0.000312 0.234881 0.185117 -0.052130 0.263127
44 N 3 S -0.001109 0.279461 -0.000000 -0.200578 0.887899
45 N 3 X 0.001677 0.506571 -0.574526 0.040570 0.412534
46 N 3 Y -0.054053 -0.046427 -0.000000 0.567200 0.587114
47 N 3 Z -0.001677 -0.506571 -0.574526 -0.040570 -0.412534
48 N 4 S -0.000578 0.033546 -0.000000 0.028143 -0.018621
49 N 4 S 0.001922 -0.110648 -0.000000 -0.224666 0.392352
50 N 4 X 0.000312 -0.234881 0.185117 0.052130 -0.263127
51 N 4 Y -0.068458 0.135540 -0.000000 -0.394686 -0.283660
52 N 4 Z 0.000312 -0.234881 -0.185117 0.052130 -0.263127
53 N 4 S 0.001109 -0.279461 -0.000000 0.200578 -0.887899
54 N 4 X 0.001677 0.506571 -0.574526 0.040570 0.412534
55 N 4 Y -0.054053 -0.046427 -0.000000 0.567200 0.587114
56 N 4 Z 0.001677 0.506571 0.574526 0.040570 0.412534
57 N 5 S -0.000578 0.033546 -0.000000 0.028143 -0.018621
58 N 5 S 0.001922 -0.110648 -0.000000 -0.224666 0.392352
59 N 5 X -0.000312 0.234881 -0.185117 -0.052130 0.263127
60 N 5 Y -0.068458 0.135540 -0.000000 -0.394686 -0.283660
61 N 5 Z -0.000312 0.234881 0.185117 -0.052130 0.263127
62 N 5 S 0.001109 -0.279461 -0.000000 0.200578 -0.887899
63 N 5 X -0.001677 -0.506571 0.574526 -0.040570 -0.412534
64 N 5 Y -0.054053 -0.046427 -0.000000 0.567200 0.587114
65 N 5 Z -0.001677 -0.506571 -0.574526 -0.040570 -0.412534
66 H 6 S 0.046668 -0.007825 -0.000000 -0.496006 0.106639
67 H 6 S 0.118988 -0.343508 -0.000000 0.801193 0.065327
68 H 7 S 0.046668 -0.007825 -0.000000 -0.496006 0.106639
69 H 7 S 0.118988 -0.343508 -0.000000 0.801193 0.065327
70 H 8 S -0.046668 0.007825 -0.000000 0.496006 -0.106639
71 H 8 S -0.118988 0.343508 -0.000000 -0.801193 -0.065327
72 H 9 S -0.046668 0.007825 -0.000000 0.496006 -0.106639
73 H 9 S -0.118988 0.343508 -0.000000 -0.801193 -0.065327
74 H 10 S -0.023828 -0.358311 0.420408 -0.095564 0.199697
75 H 10 S -0.059941 0.058459 -0.114185 -0.188732 -0.682024
76 H 11 S -0.023828 -0.358311 0.420408 -0.095564 0.199697
77 H 11 S -0.059941 0.058459 -0.114185 -0.188732 -0.682024
78 H 12 S 0.023828 0.358311 -0.420408 0.095564 -0.199697
79 H 12 S 0.059941 -0.058459 0.114185 0.188732 0.682024
80 H 13 S 0.023828 0.358311 -0.420408 0.095564 -0.199697
81 H 13 S 0.059941 -0.058459 0.114185 0.188732 0.682024
82 H 14 S -0.023828 -0.358311 -0.420408 -0.095564 0.199697
83 H 14 S -0.059941 0.058459 0.114185 -0.188732 -0.682024
84 H 15 S -0.023828 -0.358311 -0.420408 -0.095564 0.199697
85 H 15 S -0.059941 0.058459 0.114185 -0.188732 -0.682024
86 H 16 S 0.023828 0.358311 0.420408 0.095564 -0.199697
87 H 16 S 0.059941 -0.058459 -0.114185 0.188732 0.682024
88 H 17 S 0.023828 0.358311 0.420408 0.095564 -0.199697
89 H 17 S 0.059941 -0.058459 -0.114185 0.188732 0.682024
86 87
-0.0235 -0.0007
B2 B2
1 CU 1 S 0.000000 -0.000000
2 CU 1 S 0.000000 -0.000000
3 CU 1 X 0.000000 -0.000000
4 CU 1 Y 0.043158 -0.000000
5 CU 1 Z 0.000000 -0.000000
6 CU 1 S 0.000000 -0.000000
7 CU 1 X 0.000000 -0.000000
8 CU 1 Y -0.066890 -0.000000
9 CU 1 Z 0.000000 -0.000000
10 CU 1 S 0.000000 -0.000000
11 CU 1 X 0.000000 -0.000000
12 CU 1 Y 0.548086 -0.000000
13 CU 1 Z 0.000000 -0.000000
14 CU 1 S 0.000000 -0.000000
15 CU 1 X 0.000000 -0.000000
16 CU 1 Y -0.364901 -0.000000
17 CU 1 Z 0.000000 -0.000000
18 CU 1 XX 0.000000 -0.000000
19 CU 1 YY 0.000000 -0.000000
20 CU 1 ZZ 0.000000 -0.000000
21 CU 1 XY 0.000000 -0.000000
22 CU 1 XZ -0.022460 -0.000000
23 CU 1 YZ 0.000000 -0.000000
24 CU 1 XX 0.000000 -0.000000
25 CU 1 YY 0.000000 -0.000000
26 CU 1 ZZ 0.000000 -0.000000
27 CU 1 XY 0.000000 -0.000000
28 CU 1 XZ -0.008159 -0.000000
29 CU 1 YZ 0.000000 -0.000000
30 N 2 S -0.044186 -0.000000
31 N 2 S 0.049542 -0.000000
32 N 2 X -0.076388 0.112023
33 N 2 Y 0.046283 -0.000000
34 N 2 Z 0.076388 0.112023
35 N 2 S 0.790602 -0.000000
36 N 2 X -0.178887 0.398381
37 N 2 Y 0.155592 -0.000000
38 N 2 Z 0.178887 0.398381
39 N 3 S -0.044186 -0.000000
40 N 3 S 0.049542 -0.000000
41 N 3 X 0.076388 -0.112023
42 N 3 Y 0.046283 -0.000000
43 N 3 Z -0.076388 -0.112023
44 N 3 S 0.790602 -0.000000
45 N 3 X 0.178887 -0.398381
46 N 3 Y 0.155592 -0.000000
47 N 3 Z -0.178887 -0.398381
48 N 4 S 0.044186 -0.000000
49 N 4 S -0.049542 -0.000000
50 N 4 X 0.076388 -0.112023
51 N 4 Y 0.046283 -0.000000
52 N 4 Z 0.076388 0.112023
53 N 4 S -0.790602 -0.000000
54 N 4 X 0.178887 -0.398381
55 N 4 Y 0.155592 -0.000000
56 N 4 Z 0.178887 0.398381
57 N 5 S 0.044186 -0.000000
58 N 5 S -0.049542 -0.000000
59 N 5 X -0.076388 0.112023
60 N 5 Y 0.046283 -0.000000
61 N 5 Z -0.076388 -0.112023
62 N 5 S -0.790602 -0.000000
63 N 5 X -0.178887 0.398381
64 N 5 Y 0.155592 -0.000000
65 N 5 Z -0.178887 -0.398381
66 H 6 S 0.004753 -0.000000
67 H 6 S -0.189887 -0.000000
68 H 7 S 0.004753 -0.000000
69 H 7 S -0.189887 -0.000000
70 H 8 S -0.004753 -0.000000
71 H 8 S 0.189887 -0.000000
72 H 9 S -0.004753 -0.000000
73 H 9 S 0.189887 -0.000000
74 H 10 S -0.036120 0.061695
75 H 10 S -0.569669 0.771177
76 H 11 S -0.036120 0.061695
77 H 11 S -0.569669 0.771177
78 H 12 S 0.036120 -0.061695
79 H 12 S 0.569669 -0.771177
80 H 13 S 0.036120 -0.061695
81 H 13 S 0.569669 -0.771177
82 H 14 S -0.036120 -0.061695
83 H 14 S -0.569669 -0.771177
84 H 15 S -0.036120 -0.061695
85 H 15 S -0.569669 -0.771177
86 H 16 S 0.036120 0.061695
87 H 16 S 0.569669 0.771177
88 H 17 S 0.036120 0.061695
89 H 17 S 0.569669 0.771177
...... END OF ROHF CALCULATION ......
STEP CPU TIME = 0.12 TOTAL CPU TIME = 0.6 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.33%
----------------------------------------------------------------
PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -3411.8569756487
TWO ELECTRON ENERGY = 1123.6869727503
NUCLEAR REPULSION ENERGY = 425.1940993151
------------------
TOTAL ENERGY = -1862.9759035833
ELECTRON-ELECTRON POTENTIAL ENERGY = 1123.6869727503
NUCLEUS-ELECTRON POTENTIAL ENERGY = -5274.7488533722
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 425.1940993151
------------------
TOTAL POTENTIAL ENERGY = -3725.8677813068
TOTAL KINETIC ENERGY = 1862.8918777235
VIRIAL RATIO (V/T) = 2.0000451051
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 2.000005 1.999909 1.999972 1.999972 1.999998
2 -0.000002 0.000026 0.000008 0.000008 0.000001
3 -0.000002 0.000026 0.000008 0.000008 0.000001
4 -0.000002 0.000026 0.000008 0.000008 0.000001
5 -0.000002 0.000026 0.000008 0.000008 0.000001
6 0.000000 -0.000001 -0.000000 -0.000000 -0.000000
7 0.000000 -0.000001 -0.000000 -0.000000 -0.000000
8 0.000000 -0.000001 -0.000000 -0.000000 -0.000000
9 0.000000 -0.000001 -0.000000 -0.000000 -0.000000
10 0.000000 -0.000001 0.000000 -0.000000 -0.000000
11 0.000000 -0.000001 0.000000 -0.000000 -0.000000
12 0.000000 -0.000001 0.000000 -0.000000 -0.000000
13 0.000000 -0.000001 0.000000 -0.000000 -0.000000
14 0.000000 -0.000001 -0.000000 0.000000 -0.000000
15 0.000000 -0.000001 -0.000000 0.000000 -0.000000
16 0.000000 -0.000001 -0.000000 0.000000 -0.000000
17 0.000000 -0.000001 -0.000000 0.000000 -0.000000
6 7 8 9 10
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.000030 0.000163 0.000163 0.000003 2.000022
2 0.499655 0.499555 0.499555 0.499700 0.000043
3 0.499655 0.499555 0.499555 0.499700 0.000043
4 0.499655 0.499555 0.499555 0.499700 0.000043
5 0.499655 0.499555 0.499555 0.499700 0.000043
6 0.000111 0.000136 0.000136 0.000104 -0.000016
7 0.000111 0.000136 0.000136 0.000104 -0.000016
8 0.000111 0.000136 0.000136 0.000104 -0.000016
9 0.000111 0.000136 0.000136 0.000104 -0.000016
10 0.000113 0.000113 0.000155 0.000098 -0.000016
11 0.000113 0.000113 0.000155 0.000098 -0.000016
12 0.000113 0.000113 0.000155 0.000098 -0.000016
13 0.000113 0.000113 0.000155 0.000098 -0.000016
14 0.000113 0.000155 0.000113 0.000098 -0.000016
15 0.000113 0.000155 0.000113 0.000098 -0.000016
16 0.000113 0.000155 0.000113 0.000098 -0.000016
17 0.000113 0.000155 0.000113 0.000098 -0.000016
11 12 13 14 15
2.000000 2.000000 2.000000 2.000000 2.000000
1 1.997283 1.997283 1.999976 0.035049 0.042659
2 0.000733 0.000733 0.000006 0.416382 0.421971
3 0.000733 0.000733 0.000006 0.416382 0.421971
4 0.000733 0.000733 0.000006 0.416382 0.421971
5 0.000733 0.000733 0.000006 0.416382 0.421971
6 -0.000011 -0.000011 -0.000000 0.023398 0.021870
7 -0.000011 -0.000011 -0.000000 0.023398 0.021870
8 -0.000011 -0.000011 -0.000000 0.023398 0.021870
9 -0.000011 -0.000011 -0.000000 0.023398 0.021870
10 -0.000047 0.000004 0.000000 0.025729 0.022266
11 -0.000047 0.000004 0.000000 0.025729 0.022266
12 -0.000047 0.000004 0.000000 0.025729 0.022266
13 -0.000047 0.000004 0.000000 0.025729 0.022266
14 0.000004 -0.000047 0.000000 0.025729 0.023228
15 0.000004 -0.000047 0.000000 0.025729 0.023228
16 0.000004 -0.000047 0.000000 0.025729 0.023228
17 0.000004 -0.000047 0.000000 0.025729 0.023228
16 17 18 19 20
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.042659 0.005468 1.016272 0.017154 0.012355
2 0.421971 0.418478 0.185494 0.336945 0.337034
3 0.421971 0.418478 0.185494 0.336945 0.337034
4 0.421971 0.418478 0.185494 0.336945 0.337034
5 0.421971 0.418478 0.185494 0.336945 0.337034
6 0.021870 0.027724 0.000000 0.105308 0.000238
7 0.021870 0.027724 0.000000 0.105308 0.000238
8 0.021870 0.027724 0.000000 0.105308 0.000238
9 0.021870 0.027724 0.000000 0.105308 0.000238
10 0.023228 0.026215 0.030219 0.026729 0.072016
11 0.023228 0.026215 0.030219 0.026729 0.072016
12 0.023228 0.026215 0.030219 0.026729 0.072016
13 0.023228 0.026215 0.030219 0.026729 0.072016
14 0.022266 0.026215 0.030219 0.026729 0.087624
15 0.022266 0.026215 0.030219 0.026729 0.087624
16 0.022266 0.026215 0.030219 0.026729 0.087624
17 0.022266 0.026215 0.030219 0.026729 0.087624
21 22 23 24 25
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.012355 0.630662 0.630662 0.073354 0.000000
2 0.337034 0.242636 0.242636 0.323922 0.331116
3 0.337034 0.242636 0.242636 0.323922 0.331116
4 0.337034 0.242636 0.242636 0.323922 0.331116
5 0.337034 0.242636 0.242636 0.323922 0.331116
6 0.000238 0.066243 0.066243 0.113824 0.000000
7 0.000238 0.066243 0.066243 0.113824 0.000000
8 0.000238 0.066243 0.066243 0.113824 0.000000
9 0.000238 0.066243 0.066243 0.113824 0.000000
10 0.087624 0.019259 0.014197 0.021958 0.084442
11 0.087624 0.019259 0.014197 0.021958 0.084442
12 0.087624 0.019259 0.014197 0.021958 0.084442
13 0.087624 0.019259 0.014197 0.021958 0.084442
14 0.072016 0.014197 0.019259 0.021958 0.084442
15 0.072016 0.014197 0.019259 0.021958 0.084442
16 0.072016 0.014197 0.019259 0.021958 0.084442
17 0.072016 0.014197 0.019259 0.021958 0.084442
26 27 28 29 30
2.000000 2.000000 2.000000 2.000000 2.000000
1 1.095774 0.145917 0.108415 0.108415 1.353467
2 0.204318 0.439455 0.444760 0.444760 0.094452
3 0.204318 0.439455 0.444760 0.444760 0.094452
4 0.204318 0.439455 0.444760 0.444760 0.094452
5 0.204318 0.439455 0.444760 0.444760 0.094452
6 0.000856 0.008029 0.007107 0.007107 0.044039
7 0.000856 0.008029 0.007107 0.007107 0.044039
8 0.000856 0.008029 0.007107 0.007107 0.044039
9 0.000856 0.008029 0.007107 0.007107 0.044039
10 0.010441 0.008019 0.020262 0.000767 0.009721
11 0.010441 0.008019 0.020262 0.000767 0.009721
12 0.010441 0.008019 0.020262 0.000767 0.009721
13 0.010441 0.008019 0.020262 0.000767 0.009721
14 0.010441 0.008019 0.000767 0.020262 0.013420
15 0.010441 0.008019 0.000767 0.020262 0.013420
16 0.010441 0.008019 0.000767 0.020262 0.013420
17 0.010441 0.008019 0.000767 0.020262 0.013420
31 32 33 34
2.000000 2.000000 2.000000 1.000000
1 1.353467 0.968895 1.091817 0.931917
2 0.094452 0.152560 0.215338 0.016512
3 0.094452 0.152560 0.215338 0.016512
4 0.094452 0.152560 0.215338 0.016512
5 0.094452 0.152560 0.215338 0.016512
6 0.044039 0.000000 0.003792 0.000143
7 0.044039 0.000000 0.003792 0.000143
8 0.044039 0.000000 0.003792 0.000143
9 0.044039 0.000000 0.003792 0.000143
10 0.013420 0.052608 0.003958 0.000183
11 0.013420 0.052608 0.003958 0.000183
12 0.013420 0.052608 0.003958 0.000183
13 0.013420 0.052608 0.003958 0.000183
14 0.009721 0.052608 0.003958 0.000183
15 0.009721 0.052608 0.003958 0.000183
16 0.009721 0.052608 0.003958 0.000183
17 0.009721 0.052608 0.003958 0.000183
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 CU 3.17 6.16 4.97 0.00 0.00 0.00 0.00 14.30
2 N 1.87 2.20 0.00 0.00 0.00 0.00 0.00 4.07
3 N 1.87 2.20 0.00 0.00 0.00 0.00 0.00 4.07
4 N 1.87 2.20 0.00 0.00 0.00 0.00 0.00 4.07
5 N 1.87 2.20 0.00 0.00 0.00 0.00 0.00 4.07
6 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28
7 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28
8 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28
9 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28
10 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
11 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
12 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
13 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
14 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
15 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
16 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
17 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 CU 3.17 6.16 4.03 0.00 0.00 0.00 0.00 13.37
2 N 1.87 2.19 0.00 0.00 0.00 0.00 0.00 4.05
3 N 1.87 2.19 0.00 0.00 0.00 0.00 0.00 4.05
4 N 1.87 2.19 0.00 0.00 0.00 0.00 0.00 4.05
5 N 1.87 2.19 0.00 0.00 0.00 0.00 0.00 4.05
6 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28
7 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28
8 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28
9 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28
10 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
11 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
12 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
13 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
14 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
15 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
16 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
17 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 CU 0.931917 0.922796
2 N 0.016512 0.018990
3 N 0.016512 0.018990
4 N 0.016512 0.018990
5 N 0.016512 0.018990
6 H 0.000143 0.000081
7 H 0.000143 0.000081
8 H 0.000143 0.000081
9 H 0.000143 0.000081
10 H 0.000183 0.000115
11 H 0.000183 0.000115
12 H 0.000183 0.000115
13 H 0.000183 0.000115
14 H 0.000183 0.000115
15 H 0.000183 0.000115
16 H 0.000183 0.000115
17 H 0.000183 0.000115
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 CU 1 S 1.99997 1.99915
2 CU 1 S 1.99957 1.96483
3 CU 1 X 1.99972 1.99741
4 CU 1 Y 1.99979 1.99682
5 CU 1 Z 1.99972 1.99741
6 CU 1 S 2.00007 0.79175
7 CU 1 X 2.00062 1.98894
8 CU 1 Y 1.99878 1.98746
9 CU 1 Z 2.00062 1.98894
10 CU 1 S 0.29692 0.27688
11 CU 1 X 0.12340 0.30860
12 CU 1 Y 0.00784 0.04053
13 CU 1 Z 0.12340 0.30860
14 CU 1 S 0.04814 0.14261
15 CU 1 X 0.03080 0.08718
16 CU 1 Y 0.01071 0.04102
17 CU 1 Z 0.03080 0.08718
18 CU 1 XX 1.35700 1.26748
19 CU 1 YY 1.33395 1.20052
20 CU 1 ZZ 1.35880 1.26748
21 CU 1 XY 0.74905 1.32986
22 CU 1 XZ 1.35880 0.73319
23 CU 1 YZ 0.00000 1.32986
24 CU 1 XX 0.61969 0.48203
25 CU 1 YY 0.62581 0.55676
26 CU 1 ZZ 0.63164 0.48203
27 CU 1 XY 0.33426 0.66307
28 CU 1 XZ 0.63164 0.37896
29 CU 1 YZ 0.00000 0.66307
30 N 2 S 1.99775 1.99232
31 N 2 S 0.75393 0.71061
32 N 2 X 0.85896 0.81878
33 N 2 Y 0.78998 0.73439
34 N 2 Z 0.85896 0.81878
35 N 2 S 0.98515 0.57961
36 N 2 X 0.66326 0.64477
37 N 2 Y 0.55098 0.57085
38 N 2 Z 0.66326 0.64477
39 N 3 S 1.99775 1.99232
40 N 3 S 0.75393 0.71061
41 N 3 X 0.85896 0.81878
42 N 3 Y 0.78998 0.73439
43 N 3 Z 0.85896 0.81878
44 N 3 S 0.98515 0.57961
45 N 3 X 0.66326 0.64477
46 N 3 Y 0.55098 0.57085
47 N 3 Z 0.66326 0.64477
48 N 4 S 1.99775 1.99232
49 N 4 S 0.75393 0.71061
50 N 4 X 0.85896 0.81878
51 N 4 Y 0.78998 0.73439
52 N 4 Z 0.85896 0.81878
53 N 4 S 0.98515 0.57961
54 N 4 X 0.66326 0.64477
55 N 4 Y 0.55098 0.57085
56 N 4 Z 0.66326 0.64477
57 N 5 S 1.99775 1.99232
58 N 5 S 0.75393 0.71061
59 N 5 X 0.85896 0.81878
60 N 5 Y 0.78998 0.73439
61 N 5 Z 0.85896 0.81878
62 N 5 S 0.98515 0.57961
63 N 5 X 0.66326 0.64477
64 N 5 Y 0.55098 0.57085
65 N 5 Z 0.66326 0.64477
66 H 6 S 0.49305 0.46787
67 H 6 S 0.06947 0.24266
68 H 7 S 0.49305 0.46787
69 H 7 S 0.06947 0.24266
70 H 8 S 0.49305 0.46787
71 H 8 S 0.06947 0.24266
72 H 9 S 0.49305 0.46787
73 H 9 S 0.06947 0.24266
74 H 10 S 0.49573 0.47192
75 H 10 S 0.07795 0.24542
76 H 11 S 0.49573 0.47192
77 H 11 S 0.07795 0.24542
78 H 12 S 0.49573 0.47192
79 H 12 S 0.07795 0.24542
80 H 13 S 0.49573 0.47192
81 H 13 S 0.07795 0.24542
82 H 14 S 0.49573 0.47192
83 H 14 S 0.07795 0.24542
84 H 15 S 0.49573 0.47192
85 H 15 S 0.07795 0.24542
86 H 16 S 0.49573 0.47192
87 H 16 S 0.07795 0.24542
88 H 17 S 0.49573 0.47192
89 H 17 S 0.07795 0.24542
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 27.2314970
2 0.1205047 7.1650605
3 0.1205047 -0.0000036 7.1650605
4 0.1205047 -0.0299430 -0.0299430 7.1650605
5 0.1205047 -0.0299430 -0.0299430 -0.0000036 7.1650605
6 -0.0006555 0.2952134 -0.0000089 0.0004059 0.0004059
7 -0.0006555 -0.0000089 0.2952134 0.0004059 0.0004059
8 -0.0006555 0.0004059 0.0004059 0.2952134 -0.0000089
9 -0.0006555 0.0004059 0.0004059 -0.0000089 0.2952134
10 -0.0049228 0.3004365 -0.0000122 -0.0005808 0.0004344
11 -0.0049228 -0.0000122 0.3004365 0.0004344 -0.0005808
12 -0.0049228 -0.0005808 0.0004344 0.3004365 -0.0000122
13 -0.0049228 0.0004344 -0.0005808 -0.0000122 0.3004365
14 -0.0049228 0.3004365 -0.0000122 0.0004344 -0.0005808
15 -0.0049228 -0.0000122 0.3004365 -0.0005808 0.0004344
16 -0.0049228 0.0004344 -0.0005808 0.3004365 -0.0000122
17 -0.0049228 -0.0005808 0.0004344 -0.0000122 0.3004365
6 7 8 9 10
6 0.3041807
7 -0.0000028 0.3041807
8 0.0000068 0.0000068 0.3041807
9 0.0000068 0.0000068 -0.0000028 0.3041807
10 -0.0184166 0.0000011 -0.0000888 -0.0000125 0.3147451
11 0.0000011 -0.0184166 -0.0000125 -0.0000888 0.0000009
12 -0.0000888 -0.0000125 -0.0184166 0.0000011 0.0005749
13 -0.0000125 -0.0000888 0.0000011 -0.0184166 0.0000003
14 -0.0184166 0.0000011 -0.0000125 -0.0000888 -0.0185070
15 0.0000011 -0.0184166 -0.0000888 -0.0000125 -0.0000023
16 -0.0000125 -0.0000888 -0.0184166 0.0000011 0.0000137
17 -0.0000888 -0.0000125 0.0000011 -0.0184166 0.0000137
11 12 13 14 15
11 0.3147451
12 0.0000003 0.3147451
13 0.0005749 0.0000009 0.3147451
14 -0.0000023 0.0000137 0.0000137 0.3147451
15 -0.0185070 0.0000137 0.0000137 0.0000009 0.3147451
16 0.0000137 -0.0185070 -0.0000023 0.0000003 0.0005749
17 0.0000137 -0.0000023 -0.0185070 0.0005749 0.0000003
16 17
16 0.3147451
17 0.0000009 0.3147451
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 CU 27.671512 1.328488 28.359611 0.640389
2 N 8.122248 -1.122248 7.514887 -0.514887
3 N 8.122248 -1.122248 7.514887 -0.514887
4 N 8.122248 -1.122248 7.514887 -0.514887
5 N 8.122248 -1.122248 7.514887 -0.514887
6 H 0.562519 0.437481 0.710536 0.289464
7 H 0.562519 0.437481 0.710536 0.289464
8 H 0.562519 0.437481 0.710536 0.289464
9 H 0.562519 0.437481 0.710536 0.289464
10 H 0.573678 0.426322 0.717337 0.282663
11 H 0.573678 0.426322 0.717337 0.282663
12 H 0.573678 0.426322 0.717337 0.282663
13 H 0.573678 0.426322 0.717337 0.282663
14 H 0.573678 0.426322 0.717337 0.282663
15 H 0.573678 0.426322 0.717337 0.282663
16 H 0.573678 0.426322 0.717337 0.282663
17 H 0.573678 0.426322 0.717337 0.282663
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 CU 6.34 12.33 9.00 0.00 0.00 0.00 0.00 27.67
2 N 3.74 4.39 0.00 0.00 0.00 0.00 0.00 8.12
3 N 3.74 4.39 0.00 0.00 0.00 0.00 0.00 8.12
4 N 3.74 4.39 0.00 0.00 0.00 0.00 0.00 8.12
5 N 3.74 4.39 0.00 0.00 0.00 0.00 0.00 8.12
6 H 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.56
7 H 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.56
8 H 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.56
9 H 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.56
10 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57
11 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57
12 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57
13 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57
14 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57
15 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57
16 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57
17 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57
-------------------------------
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 2.017 0.325 1 3 2.017 0.325 1 4 2.017 0.325
1 5 2.017 0.325 2 6 1.020 0.778 2 10 1.020 0.789
2 14 1.020 0.789 3 7 1.020 0.778 3 11 1.020 0.789
3 15 1.020 0.789 4 8 1.020 0.778 4 12 1.020 0.789
4 16 1.020 0.789 5 9 1.020 0.778 5 13 1.020 0.789
5 17 1.020 0.789
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 CU 2.206 1.338 0.868
2 N 2.665 2.665 0.000
3 N 2.665 2.665 0.000
4 N 2.665 2.665 0.000
5 N 2.665 2.665 0.000
6 H 0.775 0.775 0.000
7 H 0.775 0.775 0.000
8 H 0.775 0.775 0.000
9 H 0.775 0.775 0.000
10 H 0.783 0.783 0.000
11 H 0.783 0.783 0.000
12 H 0.783 0.783 0.000
13 H 0.783 0.783 0.000
14 H 0.783 0.783 0.000
15 H 0.783 0.783 0.000
16 H 0.783 0.783 0.000
17 H 0.783 0.783 0.000
-----------------------------------------
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
SPIN DENS ALPHA DENS BETA DENS
1 CU 29.0 -0.0000000 7822.36262 7822.36262
2 N 7.0 0.0286169 95.83891 95.81030
3 N 7.0 0.0286169 95.83891 95.81030
4 N 7.0 0.0286169 95.83891 95.81030
5 N 7.0 0.0286169 95.83891 95.81030
6 H 1.0 0.0000653 0.19816 0.19809
7 H 1.0 0.0000653 0.19816 0.19809
8 H 1.0 0.0000653 0.19816 0.19809
9 H 1.0 0.0000653 0.19816 0.19809
10 H 1.0 0.0000758 0.19935 0.19928
11 H 1.0 0.0000758 0.19935 0.19928
12 H 1.0 0.0000758 0.19935 0.19928
13 H 1.0 0.0000758 0.19935 0.19928
14 H 1.0 0.0000758 0.19935 0.19928
15 H 1.0 0.0000758 0.19935 0.19928
16 H 1.0 0.0000758 0.19935 0.19928
17 H 1.0 0.0000758 0.19935 0.19928
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 2.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 -0.000000 0.000000
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.6 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.44%
580000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Wed Nov 15 13:27:30 2017
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 0.604 + 0.36 = 0.640
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node quad7 were:
-rw-r--r-- 1 giner giner 127337 Nov 15 13:27 /scr/giner/ROHF_Ag.dat
-rw-r--r-- 1 giner giner 127916 Nov 15 13:27 /scr/giner/ROHF_Ag.F05
-rw-r--r-- 1 giner giner 16921504 Nov 15 13:27 /scr/giner/ROHF_Ag.F08
-rw-r--r-- 1 giner giner 1995920 Nov 15 13:27 /scr/giner/ROHF_Ag.F10
Wed Nov 15 13:27:33 CET 2017
0.0u 0.0s 0:03.82 3.4% 0+0k 0+256io 0pf+0w
Copy Permalink