mirror of https://github.com/QMCPACK/qmcpack.git
2303 lines
134 KiB
Plaintext
2303 lines
134 KiB
Plaintext
----- GAMESS execution script 'rungms' -----
|
|
This job is running on host salinger
|
|
under operating system Linux at Mon Jan 21 17:07:31 EST 2019
|
|
Available scratch disk space (Kbyte units) at beginning of the job is
|
|
Filesystem 1K-blocks Used Available Use% Mounted on
|
|
/dev/mapper/fedora_localhost--live-home 418917280 116249952 281317748 30% /home
|
|
GAMESS temporary binary files will be written to /home/cbennett/Scratch/gamess
|
|
GAMESS supplementary output files will be written to /home/cbennett/Local/src/qmcpack/tests/converter/test_aldet6
|
|
Copying input file aldet6.inp to your run's scratch directory...
|
|
cp aldet6.inp /home/cbennett/Scratch/gamess/aldet6.F05
|
|
unset echo
|
|
/home/cbennett/Local/src/gamess/ddikick.x /home/cbennett/Local/src/gamess/gamess.00.x aldet6 -ddi 1 1 salinger -scr /home/cbennett/Scratch/gamess
|
|
|
|
Distributed Data Interface kickoff program.
|
|
Initiating 1 compute processes on 1 nodes to run the following command:
|
|
/home/cbennett/Local/src/gamess/gamess.00.x aldet6
|
|
|
|
******************************************************
|
|
* GAMESS VERSION = 14 FEB 2018 (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, ALEX FINDLATER, GRAHAM FLETCHER, MARK FREITAG,
|
|
KURT GLAESEMANN, ANASTASIA GUININA,
|
|
DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
|
|
TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
|
|
MIKE PAK, BUU PHAM,
|
|
SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
|
|
TONY SMITH, SAROM SOK LEANG, 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, JUNJI SEINO,
|
|
YUYA NAKAJIMA, 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: Jimmy Kromann, CASPER STEINMANN
|
|
TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
|
|
NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
|
|
MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV
|
|
|
|
EXECUTION OF GAMESS BEGUN Mon Jan 21 17:07:31 2019
|
|
|
|
ECHO OF THE FIRST FEW INPUT CARDS -
|
|
INPUT CARD> $SYSTEM MWORDS=200 MEMDDI=100 $END
|
|
INPUT CARD> $BASIS GBASIS=dzv $END
|
|
INPUT CARD> $CONTRL SCFTYP=mcscf ispher=1 units=bohr $END
|
|
INPUT CARD> $mcscf cistep=aldet fullnr=.true. $end
|
|
INPUT CARD> $DET ncore=18 nact=6 nels=6 nstate=1 $end
|
|
INPUT CARD> $guess guess=hcore norder=1
|
|
INPUT CARD> iorder(18)=19,18 $end
|
|
INPUT CARD>
|
|
INPUT CARD> $DATA
|
|
INPUT CARD>benzene
|
|
INPUT CARD>dnh 2
|
|
INPUT CARD>
|
|
INPUT CARD>H 1.0 0.000 4.685 0.000
|
|
INPUT CARD>H 1.0 4.057 2.342 0.000
|
|
INPUT CARD>C 6.0 0.000 2.638 0.000
|
|
INPUT CARD>C 6.0 2.285 1.319 0.000
|
|
INPUT CARD> $END
|
|
INPUT CARD>
|
|
200000000 WORDS OF MEMORY AVAILABLE
|
|
|
|
BASIS OPTIONS
|
|
-------------
|
|
GBASIS=DZV IGAUSS= 0 POLAR=NONE
|
|
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
|
|
NPFUNC= 0 DIFFS= F BASNAM=
|
|
|
|
|
|
RUN TITLE
|
|
---------
|
|
benzene
|
|
|
|
THE POINT GROUP OF THE MOLECULE IS DNH
|
|
THE ORDER OF THE PRINCIPAL AXIS IS 2
|
|
|
|
ATOM ATOMIC COORDINATES (BOHR)
|
|
CHARGE X Y Z
|
|
H 1.0 -0.0000000000 -4.6850000000 0.0000000000
|
|
H 1.0 0.0000000000 4.6850000000 0.0000000000
|
|
H 1.0 -4.0570000000 -2.3420000000 0.0000000000
|
|
H 1.0 4.0570000000 -2.3420000000 0.0000000000
|
|
H 1.0 -4.0570000000 2.3420000000 0.0000000000
|
|
H 1.0 4.0570000000 2.3420000000 0.0000000000
|
|
C 6.0 -0.0000000000 -2.6380000000 0.0000000000
|
|
C 6.0 0.0000000000 2.6380000000 0.0000000000
|
|
C 6.0 -2.2850000000 -1.3190000000 0.0000000000
|
|
C 6.0 2.2850000000 -1.3190000000 0.0000000000
|
|
C 6.0 -2.2850000000 1.3190000000 0.0000000000
|
|
C 6.0 2.2850000000 1.3190000000 0.0000000000
|
|
|
|
INTERNUCLEAR DISTANCES (ANGS.)
|
|
------------------------------
|
|
|
|
1 H 2 H 3 H 4 H 5 H
|
|
|
|
1 H 0.0000000 4.9583908 2.4791769 * 2.4791769 * 4.2937762
|
|
2 H 4.9583908 0.0000000 4.2937762 4.2937762 2.4791769 *
|
|
3 H 2.4791769 * 4.2937762 0.0000000 4.2937442 2.4786662 *
|
|
4 H 2.4791769 * 4.2937762 4.2937442 0.0000000 4.9578247
|
|
5 H 4.2937762 2.4791769 * 2.4786662 * 4.9578247 0.0000000
|
|
6 H 4.2937762 2.4791769 * 4.9578247 2.4786662 * 4.2937442
|
|
7 C 1.0832258 * 3.8751650 2.1525786 * 2.1525786 * 3.3990999
|
|
8 C 3.8751650 1.0832258 * 3.3990999 3.3990999 2.1525786 *
|
|
9 C 2.1528594 * 3.3994950 1.0827480 * 3.3994230 2.1523210 *
|
|
10 C 2.1528594 * 3.3994950 3.3994230 1.0827480 * 3.8750767
|
|
11 C 3.3994950 2.1528594 * 2.1523210 * 3.8750767 1.0827480 *
|
|
12 C 3.3994950 2.1528594 * 3.8750767 2.1523210 * 3.3994230
|
|
|
|
6 H 7 C 8 C 9 C 10 C
|
|
|
|
1 H 4.2937762 1.0832258 * 3.8751650 2.1528594 * 2.1528594 *
|
|
2 H 2.4791769 * 3.8751650 1.0832258 * 3.3994950 3.3994950
|
|
3 H 4.9578247 2.1525786 * 3.3990999 1.0827480 * 3.3994230
|
|
4 H 2.4786662 * 2.1525786 * 3.3990999 3.3994230 1.0827480 *
|
|
5 H 4.2937442 3.3990999 2.1525786 * 2.1523210 * 3.8750767
|
|
6 H 0.0000000 3.3990999 2.1525786 * 3.8750767 2.1523210 *
|
|
7 C 3.3990999 0.0000000 2.7919392 * 1.3961644 * 1.3961644 *
|
|
8 C 2.1525786 * 2.7919392 * 0.0000000 2.4180027 * 2.4180027 *
|
|
9 C 3.8750767 1.3961644 * 2.4180027 * 0.0000000 2.4183400 *
|
|
10 C 2.1523210 * 1.3961644 * 2.4180027 * 2.4183400 * 0.0000000
|
|
11 C 3.3994230 2.4180027 * 1.3961644 * 1.3959696 * 2.7923287 *
|
|
12 C 1.0827480 * 2.4180027 * 1.3961644 * 2.7923287 * 1.3959696 *
|
|
|
|
11 C 12 C
|
|
|
|
1 H 3.3994950 3.3994950
|
|
2 H 2.1528594 * 2.1528594 *
|
|
3 H 2.1523210 * 3.8750767
|
|
4 H 3.8750767 2.1523210 *
|
|
5 H 1.0827480 * 3.3994230
|
|
6 H 3.3994230 1.0827480 *
|
|
7 C 2.4180027 * 2.4180027 *
|
|
8 C 1.3961644 * 1.3961644 *
|
|
9 C 1.3959696 * 2.7923287 *
|
|
10 C 2.7923287 * 1.3959696 *
|
|
11 C 0.0000000 2.4183400 *
|
|
12 C 2.4183400 * 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)
|
|
|
|
H
|
|
|
|
3 S 1 19.2384000 0.032827991019
|
|
3 S 2 2.8987200 0.231203936751
|
|
3 S 3 0.6534720 0.817225776436
|
|
|
|
4 S 4 0.1630642 1.000000000000
|
|
|
|
H
|
|
|
|
11 S 5 19.2384000 0.032827991019
|
|
11 S 6 2.8987200 0.231203936751
|
|
11 S 7 0.6534720 0.817225776436
|
|
|
|
12 S 8 0.1630642 1.000000000000
|
|
|
|
C
|
|
|
|
18 S 9 4233.0000000 0.001219999687
|
|
18 S 10 634.9000000 0.009341997607
|
|
18 S 11 146.1000000 0.045451988358
|
|
18 S 12 42.5000000 0.154656960385
|
|
18 S 13 14.1900000 0.358865908077
|
|
18 S 14 5.1480000 0.438631887645
|
|
18 S 15 1.9670000 0.145917962623
|
|
|
|
19 S 16 5.1480000 -0.168366956056
|
|
19 S 17 0.4962000 1.060090723318
|
|
|
|
20 S 18 0.1533000 1.000000000000
|
|
|
|
21 P 19 18.1600000 0.018538999809
|
|
21 P 20 3.9860000 0.115435998814
|
|
21 P 21 1.1430000 0.386187996031
|
|
21 P 22 0.3594000 0.640113993421
|
|
|
|
22 P 23 0.1146000 1.000000000000
|
|
|
|
C
|
|
|
|
38 S 24 4233.0000000 0.001219999687
|
|
38 S 25 634.9000000 0.009341997607
|
|
38 S 26 146.1000000 0.045451988358
|
|
38 S 27 42.5000000 0.154656960385
|
|
38 S 28 14.1900000 0.358865908077
|
|
38 S 29 5.1480000 0.438631887645
|
|
38 S 30 1.9670000 0.145917962623
|
|
|
|
39 S 31 5.1480000 -0.168366956056
|
|
39 S 32 0.4962000 1.060090723318
|
|
|
|
40 S 33 0.1533000 1.000000000000
|
|
|
|
41 P 34 18.1600000 0.018538999809
|
|
41 P 35 3.9860000 0.115435998814
|
|
41 P 36 1.1430000 0.386187996031
|
|
41 P 37 0.3594000 0.640113993421
|
|
|
|
42 P 38 0.1146000 1.000000000000
|
|
|
|
TOTAL NUMBER OF BASIS SET SHELLS = 42
|
|
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 66
|
|
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 = 42
|
|
CHARGE OF MOLECULE = 0
|
|
SPIN MULTIPLICITY = 1
|
|
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21
|
|
NUMBER OF OCCUPIED ORBITALS (BETA ) = 21
|
|
TOTAL NUMBER OF ATOMS = 12
|
|
THE NUCLEAR REPULSION ENERGY IS 203.3666037608
|
|
|
|
$CONTRL OPTIONS
|
|
---------------
|
|
SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN
|
|
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
|
|
DFTTYP=NONE TDDFT =NONE
|
|
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
|
|
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
|
|
ISPHER= 1 NOSYM = 0 MAXIT = 30 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= 200000000 WORDS (ON EVERY NODE).
|
|
DISTRIBUTED MEMDDI= 100 MILLION WORDS IN AGGREGATE,
|
|
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 100000000 WORDS/PROCESSOR.
|
|
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 300000000 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
|
|
|
|
-------------------------------
|
|
INTEGRAL TRANSFORMATION OPTIONS
|
|
-------------------------------
|
|
NWORD = 0
|
|
CUTOFF = 1.0E-09 MPTRAN = 0
|
|
DIRTRF = F AOINTS =DUP
|
|
|
|
----------------------
|
|
MCSCF INPUT PARAMETERS
|
|
----------------------
|
|
CONVERGER SELECTION: FOCAS = F SOSCF = F FULLNR = T QUD = F JACOBI = F
|
|
SECULAR EQUATION METHOD CISTEP = ALDET
|
|
--- GENERAL INPUT OPTIONS:
|
|
MAXIT = 30 MICIT = 1 ACURCY= 1.000E-05
|
|
DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10
|
|
EKT = F NPUNCH= 2 NWORD = 0
|
|
REGENERATE CI AFTER CONVERGENCE = NONE
|
|
DIABATIZATION AFTER CONVERGENCE = F
|
|
--- INPUT FOR FULLNR CONVERGER:
|
|
METHOD=DM2 FORS = F DROPC = T
|
|
LINSER= F FCORE = F NORB = 66
|
|
|
|
----------------------
|
|
INTEGRAL INPUT OPTIONS
|
|
----------------------
|
|
NOPK = 1 NORDER= 0 SCHWRZ= T
|
|
|
|
------------------------------------------
|
|
THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8
|
|
------------------------------------------
|
|
|
|
-- 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 66
|
|
|
|
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
|
|
AG = 16 AU = 2 B3U = 11 B3G = 4 B1G = 11
|
|
B1U = 4 B2U = 16 B2G = 2
|
|
|
|
..... DONE SETTING UP THE RUN .....
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00%
|
|
|
|
********************
|
|
1 ELECTRON INTEGRALS
|
|
********************
|
|
TIME TO DO DIPOLE INTEGRALS= 0.01
|
|
...... END OF ONE-ELECTRON INTEGRALS ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67%
|
|
|
|
-------------
|
|
GUESS OPTIONS
|
|
-------------
|
|
GUESS =HCORE NORB = 0 NORDER= 1
|
|
MIX = F PRTMO = F PUNMO = F
|
|
TOLZ = 1.0E-08 TOLE = 1.0E-05
|
|
SYMDEN= F PURIFY= F
|
|
|
|
INITIAL GUESS ORBITALS GENERATED BY HCORE ROUTINE.
|
|
|
|
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
|
|
21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS).
|
|
7=AG 8=B3U 9=B2U 10=AG 11=B1G 12=B2U 13=B3U
|
|
14=AG 15=B1G 16=B3U 17=B2U 18=B1G 19=B1U 20=B2G
|
|
21=B3G 22=B1U 23=AU 24=B3G 25=AG 26=B3U 27=B2U
|
|
28=B2U 29=B1G 30=AG 31=AG
|
|
...... END OF INITIAL ORBITAL SELECTION ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
|
|
|
|
----------------------
|
|
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 90259 WORDS OF MEMORY.
|
|
SCHWARZ INEQUALITY OVERHEAD: 2211 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 = 1
|
|
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1
|
|
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3
|
|
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 24
|
|
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 24
|
|
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 24
|
|
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 24
|
|
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 24
|
|
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 24
|
|
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 24
|
|
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 113
|
|
II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC = 630
|
|
II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC = 630
|
|
II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC = 630
|
|
II,JST,KST,LST = 16 1 1 1 NREC = 1 INTLOC = 630
|
|
II,JST,KST,LST = 17 1 1 1 NREC = 1 INTLOC = 630
|
|
II,JST,KST,LST = 18 1 1 1 NREC = 1 INTLOC = 630
|
|
II,JST,KST,LST = 19 1 1 1 NREC = 1 INTLOC = 1052
|
|
II,JST,KST,LST = 20 1 1 1 NREC = 1 INTLOC = 1904
|
|
II,JST,KST,LST = 21 1 1 1 NREC = 1 INTLOC = 3328
|
|
II,JST,KST,LST = 22 1 1 1 NREC = 1 INTLOC = 7806
|
|
II,JST,KST,LST = 23 1 1 1 NREC = 2 INTLOC = 1874
|
|
II,JST,KST,LST = 24 1 1 1 NREC = 2 INTLOC = 1874
|
|
II,JST,KST,LST = 25 1 1 1 NREC = 2 INTLOC = 1874
|
|
II,JST,KST,LST = 26 1 1 1 NREC = 2 INTLOC = 1874
|
|
II,JST,KST,LST = 27 1 1 1 NREC = 2 INTLOC = 1874
|
|
II,JST,KST,LST = 28 1 1 1 NREC = 2 INTLOC = 1874
|
|
II,JST,KST,LST = 29 1 1 1 NREC = 2 INTLOC = 1874
|
|
II,JST,KST,LST = 30 1 1 1 NREC = 2 INTLOC = 1874
|
|
II,JST,KST,LST = 31 1 1 1 NREC = 2 INTLOC = 1874
|
|
II,JST,KST,LST = 32 1 1 1 NREC = 2 INTLOC = 1874
|
|
II,JST,KST,LST = 33 1 1 1 NREC = 2 INTLOC = 1874
|
|
II,JST,KST,LST = 34 1 1 1 NREC = 2 INTLOC = 1874
|
|
II,JST,KST,LST = 35 1 1 1 NREC = 2 INTLOC = 1874
|
|
II,JST,KST,LST = 36 1 1 1 NREC = 2 INTLOC = 1874
|
|
II,JST,KST,LST = 37 1 1 1 NREC = 2 INTLOC = 1874
|
|
II,JST,KST,LST = 38 1 1 1 NREC = 2 INTLOC = 1874
|
|
II,JST,KST,LST = 39 1 1 1 NREC = 2 INTLOC =11452
|
|
II,JST,KST,LST = 40 1 1 1 NREC = 3 INTLOC =13033
|
|
II,JST,KST,LST = 41 1 1 1 NREC = 5 INTLOC = 7131
|
|
II,JST,KST,LST = 42 1 1 1 NREC = 11 INTLOC =13011
|
|
SCHWARZ INEQUALITY TEST SKIPPED 8638 INTEGRAL BLOCKS.
|
|
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 342416
|
|
23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
|
|
...... END OF TWO-ELECTRON INTEGRALS .....
|
|
STEP CPU TIME = 0.26 TOTAL CPU TIME = 0.3 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 96.67%
|
|
|
|
-----------------
|
|
MCSCF CALCULATION
|
|
-----------------
|
|
|
|
----- NUCLEAR ENERGY ----- = 203.3666037608
|
|
|
|
--------------------------------------------------
|
|
AMES LABORATORY DETERMINANTAL FULL CI
|
|
PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG
|
|
--------------------------------------------------
|
|
|
|
THE POINT GROUP = D2H
|
|
THE STATE SYMMETRY = AG
|
|
NUMBER OF CORE ORBITALS = 18
|
|
NUMBER OF ACTIVE ORBITALS = 6
|
|
NUMBER OF ALPHA ELECTRONS = 21 ( 3 ACTIVE)
|
|
NUMBER OF BETA ELECTRONS = 21 ( 3 ACTIVE)
|
|
NUMBER OF OCCUPIED ORBITALS = 24
|
|
NUMBER OF CI STATES REQUESTED = 1
|
|
NUMBER OF CI STARTING VECTORS = 1
|
|
MAX. NO. OF CI EXPANSION VECTORS = 10
|
|
SIZE OF INITIAL CI GUESS MATRIX = 300
|
|
MAX. NO. OF CI ITERS/STATE = 100
|
|
CI DIAGONALIZATION CRITERION = 1.00E-05
|
|
PURE SPIN STATE AVERAGED 1E- AND 2E- DENSITY MATRIX OPTION=.T.
|
|
STATE= 1 DM2 WEIGHT= 1.00000
|
|
|
|
CORRELATION ENERGY ANALYSIS = F
|
|
|
|
SYMMETRIES FOR THE 18 CORE, 6 ACTIVE ARE
|
|
|
|
CORE= B2U B1G AG B3U B2U AG AG B3U B2U AG
|
|
B1G B2U B3U AG B1G B3U B2U B1G
|
|
|
|
ACTIVE= B1U B2G B3G B1U AU B3G
|
|
|
|
--------------------------------------------
|
|
PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
|
|
--------------------------------------------
|
|
|
|
NUMBER OF CORE MOLECULAR ORBITALS = 18
|
|
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 24
|
|
TOTAL NUMBER OF MOLECULAR ORBITALS = 66
|
|
TOTAL NUMBER OF ATOMIC ORBITALS = 66
|
|
THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
|
|
AO INTEGRALS WILL BE READ IN FROM DISK...
|
|
|
|
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
|
|
# OF WORDS AVAILABLE = 200000000
|
|
# OF WORDS NEEDED = 3584138
|
|
|
|
CHOOSING IN MEMORY PARTIAL TRANSFORMATION...
|
|
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 127812
|
|
----- FROZEN CORE ENERGY = -412.5655731596
|
|
... END OF INTEGRAL TRANSFORMATION ...
|
|
STEP CPU TIME = 0.27 TOTAL CPU TIME = 0.6 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.25%
|
|
|
|
--------------------------------------------------
|
|
AMES LABORATORY DETERMINANTAL FULL CI
|
|
PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG
|
|
--------------------------------------------------
|
|
|
|
THE NUMBER OF DETERMINANTS HAVING SPACE SYMMETRY AG
|
|
IN POINT GROUP D2H WITH SZ= 0.0 IS 104
|
|
THE DETERMINANT FULL CI REQUIRES 177626 WORDS
|
|
SMALL CI MATRIX, JUST USING INCORE DIAGONALIZATION...
|
|
|
|
CI EIGENVECTORS WILL BE LABELED IN GROUP=D2H
|
|
PRINTING CI COEFFICIENTS LARGER THAN 5.000E-02
|
|
|
|
STATE 1 ENERGY= -207.5505851688 S= 0.00 SZ= 0.00 SPACE SYM=AG
|
|
|
|
ALPHA | BETA | CI COEFFICIENT
|
|
--------|--------|---------------
|
|
111000 | 111000 | 0.8060527992
|
|
110100 | 110100 | -0.2452319775
|
|
101010 | 101010 | -0.2450488550
|
|
101100 | 110010 | -0.1719883680
|
|
110010 | 101100 | -0.1719883680
|
|
110001 | 011100 | 0.1165272683
|
|
011100 | 110001 | 0.1165272683
|
|
101001 | 011010 | 0.1164973371
|
|
011010 | 101001 | 0.1164973371
|
|
100110 | 111000 | 0.1063506737
|
|
111000 | 100110 | 0.1063506737
|
|
011001 | 101010 | 0.0818883019
|
|
101010 | 011001 | 0.0818883019
|
|
011001 | 110100 | 0.0818830538
|
|
110100 | 011001 | 0.0818830538
|
|
011001 | 011001 | -0.0805459933
|
|
100110 | 100110 | 0.0759907613
|
|
101010 | 110100 | -0.0656376944
|
|
110100 | 101010 | -0.0656376944
|
|
011010 | 011010 | -0.0542845026
|
|
011100 | 011100 | -0.0542447852
|
|
..... DONE WITH DETERMINANT CI COMPUTATION .....
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.6 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 100.00%
|
|
|
|
--------------------------------------------------
|
|
ONE AND TWO PARTICLE DENSITY MATRIX COMPUTATION
|
|
PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG
|
|
--------------------------------------------------
|
|
|
|
31794 WORDS WILL BE USED TO FORM THE DENSITIES
|
|
THE DENSITIES ARE STATE AVERAGED OVER 1 ROOT(S)
|
|
STATE= 1 ENERGY= -207.5505851688 WEIGHT= 1.00000 S= 0.00
|
|
SIEVING THE AG SYMMETRY NONZERO DENSITY ELEMENTS IN GROUP D2H
|
|
71 NONZERO DM2 ELEMENTS WRITTEN IN 1 RECORDS TO FILE 15
|
|
..... DONE WITH 1 AND 2 PARTICLE DENSITY MATRIX .....
|
|
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 100.00%
|
|
|
|
-------------------------------- -----------------------------
|
|
MCHF NEWTON-RAPHSON OPTIMIZATION CODE WRITTEN BY MICHEL DUPUIS
|
|
-------------------------------- -----------------------------
|
|
FORMING FOCK OPERATOR OVER ACTIVE ORBITAL DENSITY, MEMORY= 61825
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.6 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 100.00%
|
|
MEMORY DEMAND FOR 2 ELECTRON NTN-RPH CONTRIBUTIONS
|
|
METHOD=DM2 NEEDS 561451 WORDS
|
|
METHOD=TEI NEEDS 98044 WORDS
|
|
TOTAL AVAILABLE MEMORY IS 200000000 WORDS
|
|
CHOOSING DM2 DRIVEN METHOD...
|
|
FORMING -LGR- + -COU- + -EXC- FROM (IJ//KL) INTEGRALS
|
|
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.31%
|
|
FORMING -LGR- + -COU- + -EXC- FROM (AJ//KL) INTEGRALS
|
|
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.31%
|
|
FORMING -COU- FROM (AB//KL) INTEGRALS
|
|
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.31%
|
|
FORMING -EXC- FROM (AJ//BL) INTEGRALS
|
|
..... DONE WITH 2 ELECTRON CONTRIBUTIONS .....
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.6 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 100.00%
|
|
..... DONE WITH 1 ELECTRON CONTRIBUTIONS .....
|
|
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 100.00%
|
|
NUMBER OF INDEPENDENT ORBITAL ROTATION PARAMETERS = 176
|
|
..... DONE SOLVING NEWTON-RAPHSON EQUATIONS .....
|
|
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.33%
|
|
..... DONE WITH NTN-RPH ORBITAL ROTATIONS .....
|
|
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.33%
|
|
MAXIMUM MEMORY USED BY NTN-RPH CODE WAS 561451 WORDS.
|
|
|
|
ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP
|
|
1 -207.550585169 -0.550585169 1.064143 28 1 5.000E-01 1 0.0000
|
|
2 -212.014535882 -0.463950713 1.004937 35 15 5.000E-01 1 0.0000
|
|
3 -217.830251686 -0.815715804 1.045229 39 16 4.594E-01 1 0.0000
|
|
4 -222.470828843 -0.640577157 0.998206 37 12 4.637E-01 1 3.3201
|
|
5 -223.260643537 -0.789814694 1.121068 37 12 4.908E-01 1 0.2075
|
|
6 -225.729814924 -0.469171387 0.952306 37 12 3.605E-01 1 0.2075
|
|
7 -227.286384739 -0.556569815 0.557956 28 12 5.000E-01 1 0.7904
|
|
8 -227.415041297 -0.128656559 0.564055 28 12 5.000E-01 1 0.0494
|
|
9 -228.377903079 -0.962861782 0.398749 28 12 5.000E-01 1 0.0494
|
|
10 -229.044267171 -0.666364091 0.202486 28 12 5.000E-01 1 0.3800
|
|
11 -229.335075286 -0.290808116 0.179666 25 10 2.746E-01 1 0.0966
|
|
12 -229.530037055 -0.194961769 0.059055 25 10 8.367E-02 1 0.1200
|
|
13 -229.560344606 -0.030307551 0.011316 25 10 1.591E-02 1 0.0075
|
|
14 -229.562425492 -0.002080886 0.000862 45 21 7.978E-05 1 0.0000
|
|
15 -229.562435464 -0.000009972 0.000166 26 13 2.810E-07 1 0.0000
|
|
16 -229.562435594 -0.000000130 0.000042 26 13 9.671E-09 1 0.0000
|
|
17 -229.562435601 -0.000000007 0.000010 26 13 4.876E-10 1 0.0000
|
|
18 -229.562435601 -0.000000000 0.000004 25 10 1.488E-11 1 0.0000
|
|
|
|
--------------------
|
|
LAGRANGIAN CONVERGED
|
|
--------------------
|
|
|
|
FINAL MCSCF ENERGY IS -229.5624356014 AFTER 18 ITERATIONS
|
|
|
|
-MCCI- BASED ON OPTIMIZED ORBITALS
|
|
----------------------------------
|
|
|
|
PLEASE NOTE: IF THE ACTIVE ORBITALS ARE CANONICALIZED BELOW,
|
|
THE FOLLOWING CI EXPANSION COEFFICIENTS AND THE DENSITY DO NOT
|
|
CORRESPOND TO THE PRINTED ORBITALS. THE PRINTED EXPANSIONS MATCH
|
|
THE ORBITALS USED DURING THE LAST ITERATION. IF YOU WISH TO SEE
|
|
CI EXPANSIONS BASED ON THE CANONICAL (OR NATURAL) ORBITALS, YOU
|
|
MUST RUN A CI CALCULATION WITH THAT ORBITAL CHOICE READ IN $VEC.
|
|
|
|
CI EIGENVECTORS WILL BE LABELED IN GROUP=D2H
|
|
PRINTING CI COEFFICIENTS LARGER THAN 5.000E-02
|
|
|
|
STATE 1 ENERGY= -229.5624356014 S= 0.00 SZ= 0.00 SPACE SYM=AG
|
|
|
|
ALPHA | BETA | CI COEFFICIENT
|
|
--------|--------|---------------
|
|
111000 | 111000 | 0.9298173242
|
|
110100 | 110100 | -0.1620046044
|
|
101010 | 101010 | -0.1583990014
|
|
110010 | 101100 | -0.1055619532
|
|
101100 | 110010 | -0.1055619532
|
|
100110 | 111000 | 0.0803712918
|
|
111000 | 100110 | 0.0803712918
|
|
011100 | 110001 | 0.0708177014
|
|
110001 | 011100 | 0.0708177014
|
|
011010 | 101001 | 0.0704906015
|
|
101001 | 011010 | 0.0704906015
|
|
101010 | 011001 | 0.0508120509
|
|
011001 | 101010 | 0.0508120509
|
|
110100 | 011001 | 0.0506053139
|
|
011001 | 110100 | 0.0506053139
|
|
|
|
DENSITY MATRIX OVER ACTIVE MO-S
|
|
|
|
1 2 3 4 5
|
|
|
|
1 1.9516418
|
|
2 0.0000000 1.8845493
|
|
3 0.0000000 0.0000000 1.8822119
|
|
4 -0.0012789 0.0000000 0.0000000 0.1189672
|
|
5 0.0000000 0.0000000 0.0000000 0.0000000 0.1165090
|
|
6 0.0000000 0.0000000 -0.0041593 0.0000000 0.0000000
|
|
|
|
6
|
|
|
|
6 0.0461208
|
|
|
|
FORMING THE "STANDARD FOCK OPERATOR" USING INTEGRALS FROM DISK...
|
|
18 FILLED, 6 ACTIVE, AND 42 VIRTUAL ORBITALS WILL BE CANONICALIZED
|
|
|
|
----------------------
|
|
MCSCF NATURAL ORBITALS
|
|
----------------------
|
|
|
|
1 2 3 4 5
|
|
-11.3418 -11.3418 -11.3322 -11.3321 -11.3313
|
|
B2U AG B3U AG B1G
|
|
1 H 1 S 0.000314 0.000307 0.000000 -0.000046 -0.000000
|
|
2 H 1 S -0.000455 -0.000436 0.000000 0.000228 -0.000000
|
|
3 H 2 S -0.000314 0.000307 0.000000 -0.000046 -0.000000
|
|
4 H 2 S 0.000455 -0.000436 0.000000 0.000228 -0.000000
|
|
5 H 3 S 0.000015 -0.000006 0.000350 0.000332 0.000361
|
|
6 H 3 S -0.000099 0.000087 -0.000535 -0.000322 -0.000533
|
|
7 H 4 S 0.000015 -0.000006 -0.000350 0.000332 -0.000361
|
|
8 H 4 S -0.000099 0.000087 0.000535 -0.000322 0.000533
|
|
9 H 5 S -0.000015 -0.000006 0.000350 0.000332 -0.000361
|
|
10 H 5 S 0.000099 0.000087 -0.000535 -0.000322 0.000533
|
|
11 H 6 S -0.000015 -0.000006 -0.000350 0.000332 0.000361
|
|
12 H 6 S 0.000099 0.000087 0.000535 -0.000322 -0.000533
|
|
13 C 7 S 0.704021 0.703487 0.000000 -0.063201 -0.000000
|
|
14 C 7 S 0.003305 0.003235 0.000000 -0.000032 -0.000000
|
|
15 C 7 S -0.000729 -0.000614 0.000000 0.000501 -0.000000
|
|
16 C 7 X -0.000000 -0.000000 -0.000377 0.000000 -0.000434
|
|
17 C 7 Y 0.000315 0.000272 0.000000 0.000143 -0.000000
|
|
18 C 7 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
19 C 7 X -0.000000 -0.000000 0.000073 0.000000 -0.000023
|
|
20 C 7 Y -0.000749 -0.000811 0.000000 0.000465 -0.000000
|
|
21 C 7 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
22 C 8 S -0.704021 0.703487 0.000000 -0.063201 -0.000000
|
|
23 C 8 S -0.003305 0.003235 0.000000 -0.000032 -0.000000
|
|
24 C 8 S 0.000729 -0.000614 0.000000 0.000501 -0.000000
|
|
25 C 8 X -0.000000 -0.000000 -0.000377 0.000000 0.000434
|
|
26 C 8 Y 0.000315 -0.000272 0.000000 -0.000143 -0.000000
|
|
27 C 8 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
28 C 8 X -0.000000 -0.000000 0.000073 0.000000 0.000023
|
|
29 C 8 Y -0.000749 0.000811 0.000000 -0.000465 -0.000000
|
|
30 C 8 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
31 C 9 S 0.039970 0.044427 0.499383 0.497408 0.499539
|
|
32 C 9 S 0.000400 0.000368 0.002285 0.002187 0.002087
|
|
33 C 9 S 0.000295 0.000375 0.000008 -0.000115 -0.000428
|
|
34 C 9 X 0.000311 0.000295 0.000325 0.000264 0.000318
|
|
35 C 9 Y -0.000132 -0.000103 0.000348 0.000339 0.000156
|
|
36 C 9 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
37 C 9 X 0.000018 0.000162 -0.000603 -0.000394 -0.000946
|
|
38 C 9 Y -0.000114 0.000149 -0.000355 -0.000278 -0.000216
|
|
39 C 9 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
40 C 10 S 0.039970 0.044427 -0.499383 0.497408 -0.499539
|
|
41 C 10 S 0.000400 0.000368 -0.002285 0.002187 -0.002087
|
|
42 C 10 S 0.000295 0.000375 -0.000008 -0.000115 0.000428
|
|
43 C 10 X -0.000311 -0.000295 0.000325 -0.000264 0.000318
|
|
44 C 10 Y -0.000132 -0.000103 -0.000348 0.000339 -0.000156
|
|
45 C 10 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
46 C 10 X -0.000018 -0.000162 -0.000603 0.000394 -0.000946
|
|
47 C 10 Y -0.000114 0.000149 0.000355 -0.000278 0.000216
|
|
48 C 10 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
49 C 11 S -0.039970 0.044427 0.499383 0.497408 -0.499539
|
|
50 C 11 S -0.000400 0.000368 0.002285 0.002187 -0.002087
|
|
51 C 11 S -0.000295 0.000375 0.000008 -0.000115 0.000428
|
|
52 C 11 X -0.000311 0.000295 0.000325 0.000264 -0.000318
|
|
53 C 11 Y -0.000132 0.000103 -0.000348 -0.000339 0.000156
|
|
54 C 11 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
55 C 11 X -0.000018 0.000162 -0.000603 -0.000394 0.000946
|
|
56 C 11 Y -0.000114 -0.000149 0.000355 0.000278 -0.000216
|
|
57 C 11 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
58 C 12 S -0.039970 0.044427 -0.499383 0.497408 0.499539
|
|
59 C 12 S -0.000400 0.000368 -0.002285 0.002187 0.002087
|
|
60 C 12 S -0.000295 0.000375 -0.000008 -0.000115 -0.000428
|
|
61 C 12 X 0.000311 -0.000295 0.000325 -0.000264 -0.000318
|
|
62 C 12 Y -0.000132 0.000103 0.000348 -0.000339 -0.000156
|
|
63 C 12 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
64 C 12 X 0.000018 -0.000162 -0.000603 0.000394 0.000946
|
|
65 C 12 Y -0.000114 -0.000149 -0.000355 0.000278 0.000216
|
|
66 C 12 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
|
|
6 7 8 9 10
|
|
-11.3312 -1.2481 -1.1044 -1.0963 -0.8912
|
|
B2U AG B3U B2U B1G
|
|
1 H 1 S -0.000002 0.037670 0.000000 0.079829 0.000000
|
|
2 H 1 S -0.000259 -0.009631 0.000000 -0.011755 0.000000
|
|
3 H 2 S 0.000002 0.037670 0.000000 -0.079829 0.000000
|
|
4 H 2 S 0.000259 -0.009631 0.000000 0.011755 0.000000
|
|
5 H 3 S 0.000337 0.035275 0.063709 0.033401 -0.091540
|
|
6 H 3 S -0.000273 -0.007183 -0.008864 -0.007006 0.010469
|
|
7 H 4 S 0.000337 0.035275 -0.063709 0.033401 0.091540
|
|
8 H 4 S -0.000273 -0.007183 0.008864 -0.007006 -0.010469
|
|
9 H 5 S -0.000337 0.035275 0.063709 -0.033401 0.091540
|
|
10 H 5 S 0.000273 -0.007183 -0.008864 0.007006 -0.010469
|
|
11 H 6 S -0.000337 0.035275 -0.063709 -0.033401 -0.091540
|
|
12 H 6 S 0.000273 -0.007183 0.008864 0.007006 0.010469
|
|
13 C 7 S -0.056875 -0.096460 0.000000 -0.138031 0.000000
|
|
14 C 7 S 0.000095 0.200067 0.000000 0.284863 0.000000
|
|
15 C 7 S 0.000345 0.102666 0.000000 0.252699 0.000000
|
|
16 C 7 X -0.000000 0.000000 -0.141184 -0.000000 0.261426
|
|
17 C 7 Y 0.000079 0.071937 0.000000 0.032660 0.000000
|
|
18 C 7 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
19 C 7 X -0.000000 0.000000 0.061783 -0.000000 0.041349
|
|
20 C 7 Y -0.000335 -0.011541 0.000000 -0.039730 0.000000
|
|
21 C 7 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
22 C 8 S 0.056875 -0.096460 0.000000 0.138031 0.000000
|
|
23 C 8 S -0.000095 0.200067 0.000000 -0.284863 0.000000
|
|
24 C 8 S -0.000345 0.102666 0.000000 -0.252699 0.000000
|
|
25 C 8 X -0.000000 0.000000 -0.141184 -0.000000 -0.261426
|
|
26 C 8 Y 0.000079 -0.071937 0.000000 0.032660 0.000000
|
|
27 C 8 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
28 C 8 X -0.000000 0.000000 0.061783 -0.000000 -0.041349
|
|
29 C 8 Y -0.000335 0.011541 0.000000 -0.039730 0.000000
|
|
30 C 8 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
31 C 9 S 0.497936 -0.096606 -0.118220 -0.067408 0.094536
|
|
32 C 9 S 0.002026 0.202054 0.246650 0.142027 -0.209422
|
|
33 C 9 S -0.000019 0.097581 0.200439 0.123303 -0.163117
|
|
34 C 9 X 0.000299 0.068637 0.001792 0.080921 -0.010723
|
|
35 C 9 Y 0.000204 0.040800 0.073550 -0.078565 0.123060
|
|
36 C 9 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
37 C 9 X -0.000408 -0.006641 -0.011069 -0.047529 0.102047
|
|
38 C 9 Y -0.000058 -0.000535 -0.037740 0.045007 -0.028268
|
|
39 C 9 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
40 C 10 S 0.497936 -0.096606 0.118220 -0.067408 -0.094536
|
|
41 C 10 S 0.002026 0.202054 -0.246650 0.142027 0.209422
|
|
42 C 10 S -0.000019 0.097581 -0.200439 0.123303 0.163117
|
|
43 C 10 X -0.000299 -0.068637 0.001792 -0.080921 -0.010723
|
|
44 C 10 Y 0.000204 0.040800 -0.073550 -0.078565 -0.123060
|
|
45 C 10 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
46 C 10 X 0.000408 0.006641 -0.011069 0.047529 0.102047
|
|
47 C 10 Y -0.000058 -0.000535 0.037740 0.045007 0.028268
|
|
48 C 10 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
49 C 11 S -0.497936 -0.096606 -0.118220 0.067408 -0.094536
|
|
50 C 11 S -0.002026 0.202054 0.246650 -0.142027 0.209422
|
|
51 C 11 S 0.000019 0.097581 0.200439 -0.123303 0.163117
|
|
52 C 11 X -0.000299 0.068637 0.001792 -0.080921 0.010723
|
|
53 C 11 Y 0.000204 -0.040800 -0.073550 -0.078565 0.123060
|
|
54 C 11 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
55 C 11 X 0.000408 -0.006641 -0.011069 0.047529 -0.102047
|
|
56 C 11 Y -0.000058 0.000535 0.037740 0.045007 -0.028268
|
|
57 C 11 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
58 C 12 S -0.497936 -0.096606 0.118220 0.067408 0.094536
|
|
59 C 12 S -0.002026 0.202054 -0.246650 -0.142027 -0.209422
|
|
60 C 12 S 0.000019 0.097581 -0.200439 -0.123303 -0.163117
|
|
61 C 12 X 0.000299 -0.068637 0.001792 0.080921 0.010723
|
|
62 C 12 Y 0.000204 -0.040800 0.073550 -0.078565 -0.123060
|
|
63 C 12 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
64 C 12 X -0.000408 0.006641 -0.011069 -0.047529 -0.102047
|
|
65 C 12 Y -0.000058 0.000535 -0.037740 0.045007 0.028268
|
|
66 C 12 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
|
|
11 12 13 14 15
|
|
-0.8903 -0.7799 -0.6913 -0.6848 -0.6347
|
|
AG AG B3U B2U B2U
|
|
1 H 1 S 0.114471 -0.117316 0.000000 0.061246 -0.201577
|
|
2 H 1 S -0.003392 -0.045012 0.000000 0.021317 -0.112587
|
|
3 H 2 S 0.114471 -0.117316 0.000000 -0.061246 0.201577
|
|
4 H 2 S -0.003392 -0.045012 0.000000 -0.021317 0.112587
|
|
5 H 3 S -0.067732 -0.095562 0.078374 -0.156699 -0.018952
|
|
6 H 3 S -0.004118 -0.044108 0.048273 -0.095618 -0.011316
|
|
7 H 4 S -0.067732 -0.095562 -0.078374 -0.156699 -0.018952
|
|
8 H 4 S -0.004118 -0.044108 -0.048273 -0.095618 -0.011316
|
|
9 H 5 S -0.067732 -0.095562 0.078374 0.156699 0.018952
|
|
10 H 5 S -0.004118 -0.044108 0.048273 0.095618 0.011316
|
|
11 H 6 S -0.067732 -0.095562 -0.078374 0.156699 0.018952
|
|
12 H 6 S -0.004118 -0.044108 -0.048273 0.095618 0.011316
|
|
13 C 7 S -0.106122 0.021501 0.000000 -0.059945 0.008530
|
|
14 C 7 S 0.228970 -0.055250 0.000000 0.129688 -0.022431
|
|
15 C 7 S 0.176422 -0.071071 0.000000 0.169305 -0.049646
|
|
16 C 7 X 0.000000 0.000000 0.318005 0.000000 -0.000000
|
|
17 C 7 Y -0.081124 0.242138 0.000000 -0.011053 0.393987
|
|
18 C 7 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
19 C 7 X 0.000000 0.000000 0.028760 0.000000 -0.000000
|
|
20 C 7 Y -0.077573 0.038846 0.000000 0.013951 0.052516
|
|
21 C 7 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
22 C 8 S -0.106122 0.021501 0.000000 0.059945 -0.008530
|
|
23 C 8 S 0.228970 -0.055250 0.000000 -0.129688 0.022431
|
|
24 C 8 S 0.176422 -0.071071 0.000000 -0.169305 0.049646
|
|
25 C 8 X 0.000000 0.000000 0.318005 0.000000 -0.000000
|
|
26 C 8 Y 0.081124 -0.242138 0.000000 -0.011053 0.393987
|
|
27 C 8 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
28 C 8 X 0.000000 0.000000 0.028760 0.000000 -0.000000
|
|
29 C 8 Y 0.077573 -0.038846 0.000000 0.013951 0.052516
|
|
30 C 8 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
31 C 9 S 0.054703 0.009120 0.004789 0.058194 -0.035610
|
|
32 C 9 S -0.121099 -0.025261 -0.009511 -0.127516 0.078822
|
|
33 C 9 S -0.088665 -0.035914 0.002299 -0.202667 0.135134
|
|
34 C 9 X 0.155171 0.200040 -0.275095 0.217223 0.129293
|
|
35 C 9 Y -0.132471 0.115792 0.105512 0.072623 0.002825
|
|
36 C 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
37 C 9 X 0.027650 0.026957 -0.028451 0.010676 0.021523
|
|
38 C 9 Y 0.027190 0.013079 0.012555 -0.014859 0.049987
|
|
39 C 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
40 C 10 S 0.054703 0.009120 -0.004789 0.058194 -0.035610
|
|
41 C 10 S -0.121099 -0.025261 0.009511 -0.127516 0.078822
|
|
42 C 10 S -0.088665 -0.035914 -0.002299 -0.202667 0.135134
|
|
43 C 10 X -0.155171 -0.200040 -0.275095 -0.217223 -0.129293
|
|
44 C 10 Y -0.132471 0.115792 -0.105512 0.072623 0.002825
|
|
45 C 10 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
46 C 10 X -0.027650 -0.026957 -0.028451 -0.010676 -0.021523
|
|
47 C 10 Y 0.027190 0.013079 -0.012555 -0.014859 0.049987
|
|
48 C 10 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
49 C 11 S 0.054703 0.009120 0.004789 -0.058194 0.035610
|
|
50 C 11 S -0.121099 -0.025261 -0.009511 0.127516 -0.078822
|
|
51 C 11 S -0.088665 -0.035914 0.002299 0.202667 -0.135134
|
|
52 C 11 X 0.155171 0.200040 -0.275095 -0.217223 -0.129293
|
|
53 C 11 Y 0.132471 -0.115792 -0.105512 0.072623 0.002825
|
|
54 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
55 C 11 X 0.027650 0.026957 -0.028451 -0.010676 -0.021523
|
|
56 C 11 Y -0.027190 -0.013079 -0.012555 -0.014859 0.049987
|
|
57 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
58 C 12 S 0.054703 0.009120 -0.004789 -0.058194 0.035610
|
|
59 C 12 S -0.121099 -0.025261 0.009511 0.127516 -0.078822
|
|
60 C 12 S -0.088665 -0.035914 -0.002299 0.202667 -0.135134
|
|
61 C 12 X -0.155171 -0.200040 -0.275095 0.217223 0.129293
|
|
62 C 12 Y 0.132471 -0.115792 0.105512 0.072623 0.002825
|
|
63 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
64 C 12 X -0.027650 -0.026957 -0.028451 0.010676 0.021523
|
|
65 C 12 Y -0.027190 -0.013079 0.012555 -0.014859 0.049987
|
|
66 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
|
|
16 17 18 19 20
|
|
-0.6157 -0.5654 0.0792 1.9516 1.8845
|
|
B3U B1G B1G B1U B2G
|
|
1 H 1 S 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
2 H 1 S 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
3 H 2 S 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
4 H 2 S 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
5 H 3 S -0.110768 0.144112 -0.005468 0.000000 0.000000
|
|
6 H 3 S -0.068480 0.116811 0.063963 0.000000 0.000000
|
|
7 H 4 S 0.110768 -0.144112 0.005468 0.000000 0.000000
|
|
8 H 4 S 0.068480 -0.116811 -0.063963 0.000000 0.000000
|
|
9 H 5 S -0.110768 -0.144112 0.005468 0.000000 0.000000
|
|
10 H 5 S -0.068480 -0.116811 -0.063963 0.000000 0.000000
|
|
11 H 6 S 0.110768 0.144112 -0.005468 0.000000 0.000000
|
|
12 H 6 S 0.068480 0.116811 0.063963 0.000000 0.000000
|
|
13 C 7 S 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
14 C 7 S 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
15 C 7 S 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
16 C 7 X 0.128059 0.301391 0.098128 0.000000 0.000000
|
|
17 C 7 Y 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
18 C 7 Z 0.000000 -0.000000 -0.000000 0.275225 0.000000
|
|
19 C 7 X 0.086235 0.002739 0.935181 0.000000 0.000000
|
|
20 C 7 Y 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
21 C 7 Z 0.000000 -0.000000 -0.000000 0.065140 0.000000
|
|
22 C 8 S 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
23 C 8 S 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
24 C 8 S 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
25 C 8 X 0.128059 -0.301391 -0.098128 0.000000 0.000000
|
|
26 C 8 Y 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
27 C 8 Z 0.000000 -0.000000 -0.000000 0.275225 0.000000
|
|
28 C 8 X 0.086235 -0.002739 -0.935181 0.000000 0.000000
|
|
29 C 8 Y 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
30 C 8 Z 0.000000 -0.000000 -0.000000 0.065140 0.000000
|
|
31 C 9 S -0.013613 -0.004663 -0.078645 0.000000 0.000000
|
|
32 C 9 S 0.028317 0.011575 0.087927 0.000000 0.000000
|
|
33 C 9 S 0.070927 0.065837 1.935413 0.000000 0.000000
|
|
34 C 9 X 0.130480 -0.297744 -0.042882 0.000000 0.000000
|
|
35 C 9 Y 0.302901 0.005573 0.032730 0.000000 0.000000
|
|
36 C 9 Z 0.000000 -0.000000 -0.000000 0.275558 0.370092
|
|
37 C 9 X 0.043038 -0.053647 0.638878 0.000000 0.000000
|
|
38 C 9 Y 0.023174 0.048128 0.603201 0.000000 0.000000
|
|
39 C 9 Z 0.000000 -0.000000 -0.000000 0.067501 0.135004
|
|
40 C 10 S 0.013613 0.004663 0.078645 0.000000 0.000000
|
|
41 C 10 S -0.028317 -0.011575 -0.087927 0.000000 0.000000
|
|
42 C 10 S -0.070927 -0.065837 -1.935413 0.000000 0.000000
|
|
43 C 10 X 0.130480 -0.297744 -0.042882 0.000000 0.000000
|
|
44 C 10 Y -0.302901 -0.005573 -0.032730 0.000000 0.000000
|
|
45 C 10 Z 0.000000 -0.000000 -0.000000 0.275558 -0.370092
|
|
46 C 10 X 0.043038 -0.053647 0.638878 0.000000 0.000000
|
|
47 C 10 Y -0.023174 -0.048128 -0.603201 0.000000 0.000000
|
|
48 C 10 Z 0.000000 -0.000000 -0.000000 0.067501 -0.135004
|
|
49 C 11 S -0.013613 0.004663 0.078645 0.000000 0.000000
|
|
50 C 11 S 0.028317 -0.011575 -0.087927 0.000000 0.000000
|
|
51 C 11 S 0.070927 -0.065837 -1.935413 0.000000 0.000000
|
|
52 C 11 X 0.130480 0.297744 0.042882 0.000000 0.000000
|
|
53 C 11 Y -0.302901 0.005573 0.032730 0.000000 0.000000
|
|
54 C 11 Z 0.000000 -0.000000 -0.000000 0.275558 0.370092
|
|
55 C 11 X 0.043038 0.053647 -0.638878 0.000000 0.000000
|
|
56 C 11 Y -0.023174 0.048128 0.603201 0.000000 0.000000
|
|
57 C 11 Z 0.000000 -0.000000 -0.000000 0.067501 0.135004
|
|
58 C 12 S 0.013613 -0.004663 -0.078645 0.000000 0.000000
|
|
59 C 12 S -0.028317 0.011575 0.087927 0.000000 0.000000
|
|
60 C 12 S -0.070927 0.065837 1.935413 0.000000 0.000000
|
|
61 C 12 X 0.130480 0.297744 0.042882 0.000000 0.000000
|
|
62 C 12 Y 0.302901 -0.005573 -0.032730 0.000000 0.000000
|
|
63 C 12 Z 0.000000 -0.000000 -0.000000 0.275558 -0.370092
|
|
64 C 12 X 0.043038 0.053647 -0.638878 0.000000 0.000000
|
|
65 C 12 Y 0.023174 -0.048128 -0.603201 0.000000 0.000000
|
|
66 C 12 Z 0.000000 -0.000000 -0.000000 0.067501 -0.135004
|
|
|
|
21 22 23 24
|
|
1.8822 0.1190 0.1165 0.0461
|
|
B3G B1U AU B3G
|
|
1 H 1 S 0.000000 -0.000000 -0.000000 0.000000
|
|
2 H 1 S 0.000000 -0.000000 -0.000000 0.000000
|
|
3 H 2 S 0.000000 -0.000000 -0.000000 0.000000
|
|
4 H 2 S 0.000000 -0.000000 -0.000000 0.000000
|
|
5 H 3 S 0.000000 -0.000000 -0.000000 0.000000
|
|
6 H 3 S 0.000000 -0.000000 -0.000000 0.000000
|
|
7 H 4 S 0.000000 -0.000000 -0.000000 0.000000
|
|
8 H 4 S 0.000000 -0.000000 -0.000000 0.000000
|
|
9 H 5 S 0.000000 -0.000000 -0.000000 0.000000
|
|
10 H 5 S 0.000000 -0.000000 -0.000000 0.000000
|
|
11 H 6 S 0.000000 -0.000000 -0.000000 0.000000
|
|
12 H 6 S 0.000000 -0.000000 -0.000000 0.000000
|
|
13 C 7 S 0.000000 -0.000000 -0.000000 0.000000
|
|
14 C 7 S 0.000000 -0.000000 -0.000000 0.000000
|
|
15 C 7 S 0.000000 -0.000000 -0.000000 0.000000
|
|
16 C 7 X 0.000000 -0.000000 -0.000000 0.000000
|
|
17 C 7 Y 0.000000 -0.000000 -0.000000 0.000000
|
|
18 C 7 Z 0.429053 0.576468 -0.000000 -0.475091
|
|
19 C 7 X 0.000000 -0.000000 -0.000000 0.000000
|
|
20 C 7 Y 0.000000 -0.000000 -0.000000 0.000000
|
|
21 C 7 Z 0.159612 0.210972 -0.000000 -0.152273
|
|
22 C 8 S 0.000000 -0.000000 -0.000000 0.000000
|
|
23 C 8 S 0.000000 -0.000000 -0.000000 0.000000
|
|
24 C 8 S 0.000000 -0.000000 -0.000000 0.000000
|
|
25 C 8 X 0.000000 -0.000000 -0.000000 0.000000
|
|
26 C 8 Y 0.000000 -0.000000 -0.000000 0.000000
|
|
27 C 8 Z -0.429053 0.576468 -0.000000 0.475091
|
|
28 C 8 X 0.000000 -0.000000 -0.000000 0.000000
|
|
29 C 8 Y 0.000000 -0.000000 -0.000000 0.000000
|
|
30 C 8 Z -0.159612 0.210972 -0.000000 0.152273
|
|
31 C 9 S 0.000000 -0.000000 -0.000000 0.000000
|
|
32 C 9 S 0.000000 -0.000000 -0.000000 0.000000
|
|
33 C 9 S 0.000000 -0.000000 -0.000000 0.000000
|
|
34 C 9 X 0.000000 -0.000000 -0.000000 0.000000
|
|
35 C 9 Y 0.000000 -0.000000 -0.000000 0.000000
|
|
36 C 9 Z 0.213025 -0.286776 0.500541 0.478295
|
|
37 C 9 X 0.000000 -0.000000 -0.000000 0.000000
|
|
38 C 9 Y 0.000000 -0.000000 -0.000000 0.000000
|
|
39 C 9 Z 0.072954 -0.106163 0.176690 0.151785
|
|
40 C 10 S 0.000000 -0.000000 -0.000000 0.000000
|
|
41 C 10 S 0.000000 -0.000000 -0.000000 0.000000
|
|
42 C 10 S 0.000000 -0.000000 -0.000000 0.000000
|
|
43 C 10 X 0.000000 -0.000000 -0.000000 0.000000
|
|
44 C 10 Y 0.000000 -0.000000 -0.000000 0.000000
|
|
45 C 10 Z 0.213025 -0.286776 -0.500541 0.478295
|
|
46 C 10 X 0.000000 -0.000000 -0.000000 0.000000
|
|
47 C 10 Y 0.000000 -0.000000 -0.000000 0.000000
|
|
48 C 10 Z 0.072954 -0.106163 -0.176690 0.151785
|
|
49 C 11 S 0.000000 -0.000000 -0.000000 0.000000
|
|
50 C 11 S 0.000000 -0.000000 -0.000000 0.000000
|
|
51 C 11 S 0.000000 -0.000000 -0.000000 0.000000
|
|
52 C 11 X 0.000000 -0.000000 -0.000000 0.000000
|
|
53 C 11 Y 0.000000 -0.000000 -0.000000 0.000000
|
|
54 C 11 Z -0.213025 -0.286776 -0.500541 -0.478295
|
|
55 C 11 X 0.000000 -0.000000 -0.000000 0.000000
|
|
56 C 11 Y 0.000000 -0.000000 -0.000000 0.000000
|
|
57 C 11 Z -0.072954 -0.106163 -0.176690 -0.151785
|
|
58 C 12 S 0.000000 -0.000000 -0.000000 0.000000
|
|
59 C 12 S 0.000000 -0.000000 -0.000000 0.000000
|
|
60 C 12 S 0.000000 -0.000000 -0.000000 0.000000
|
|
61 C 12 X 0.000000 -0.000000 -0.000000 0.000000
|
|
62 C 12 Y 0.000000 -0.000000 -0.000000 0.000000
|
|
63 C 12 Z -0.213025 -0.286776 0.500541 -0.478295
|
|
64 C 12 X 0.000000 -0.000000 -0.000000 0.000000
|
|
65 C 12 Y 0.000000 -0.000000 -0.000000 0.000000
|
|
66 C 12 Z -0.072954 -0.106163 0.176690 -0.151785
|
|
|
|
------------------------
|
|
MCSCF OPTIMIZED ORBITALS
|
|
------------------------
|
|
|
|
1 2 3 4 5
|
|
-11.3418 -11.3418 -11.3322 -11.3321 -11.3313
|
|
B2U AG B3U AG B1G
|
|
1 H 1 S 0.000314 0.000307 0.000000 -0.000046 -0.000000
|
|
2 H 1 S -0.000455 -0.000436 0.000000 0.000228 -0.000000
|
|
3 H 2 S -0.000314 0.000307 0.000000 -0.000046 -0.000000
|
|
4 H 2 S 0.000455 -0.000436 0.000000 0.000228 -0.000000
|
|
5 H 3 S 0.000015 -0.000006 0.000350 0.000332 0.000361
|
|
6 H 3 S -0.000099 0.000087 -0.000535 -0.000322 -0.000533
|
|
7 H 4 S 0.000015 -0.000006 -0.000350 0.000332 -0.000361
|
|
8 H 4 S -0.000099 0.000087 0.000535 -0.000322 0.000533
|
|
9 H 5 S -0.000015 -0.000006 0.000350 0.000332 -0.000361
|
|
10 H 5 S 0.000099 0.000087 -0.000535 -0.000322 0.000533
|
|
11 H 6 S -0.000015 -0.000006 -0.000350 0.000332 0.000361
|
|
12 H 6 S 0.000099 0.000087 0.000535 -0.000322 -0.000533
|
|
13 C 7 S 0.704021 0.703487 0.000000 -0.063201 -0.000000
|
|
14 C 7 S 0.003305 0.003235 0.000000 -0.000032 -0.000000
|
|
15 C 7 S -0.000729 -0.000614 0.000000 0.000501 -0.000000
|
|
16 C 7 X -0.000000 -0.000000 -0.000377 0.000000 -0.000434
|
|
17 C 7 Y 0.000315 0.000272 0.000000 0.000143 -0.000000
|
|
18 C 7 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
19 C 7 X -0.000000 -0.000000 0.000073 0.000000 -0.000023
|
|
20 C 7 Y -0.000749 -0.000811 0.000000 0.000465 -0.000000
|
|
21 C 7 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
22 C 8 S -0.704021 0.703487 0.000000 -0.063201 -0.000000
|
|
23 C 8 S -0.003305 0.003235 0.000000 -0.000032 -0.000000
|
|
24 C 8 S 0.000729 -0.000614 0.000000 0.000501 -0.000000
|
|
25 C 8 X -0.000000 -0.000000 -0.000377 0.000000 0.000434
|
|
26 C 8 Y 0.000315 -0.000272 0.000000 -0.000143 -0.000000
|
|
27 C 8 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
28 C 8 X -0.000000 -0.000000 0.000073 0.000000 0.000023
|
|
29 C 8 Y -0.000749 0.000811 0.000000 -0.000465 -0.000000
|
|
30 C 8 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
31 C 9 S 0.039970 0.044427 0.499383 0.497408 0.499539
|
|
32 C 9 S 0.000400 0.000368 0.002285 0.002187 0.002087
|
|
33 C 9 S 0.000295 0.000375 0.000008 -0.000115 -0.000428
|
|
34 C 9 X 0.000311 0.000295 0.000325 0.000264 0.000318
|
|
35 C 9 Y -0.000132 -0.000103 0.000348 0.000339 0.000156
|
|
36 C 9 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
37 C 9 X 0.000018 0.000162 -0.000603 -0.000394 -0.000946
|
|
38 C 9 Y -0.000114 0.000149 -0.000355 -0.000278 -0.000216
|
|
39 C 9 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
40 C 10 S 0.039970 0.044427 -0.499383 0.497408 -0.499539
|
|
41 C 10 S 0.000400 0.000368 -0.002285 0.002187 -0.002087
|
|
42 C 10 S 0.000295 0.000375 -0.000008 -0.000115 0.000428
|
|
43 C 10 X -0.000311 -0.000295 0.000325 -0.000264 0.000318
|
|
44 C 10 Y -0.000132 -0.000103 -0.000348 0.000339 -0.000156
|
|
45 C 10 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
46 C 10 X -0.000018 -0.000162 -0.000603 0.000394 -0.000946
|
|
47 C 10 Y -0.000114 0.000149 0.000355 -0.000278 0.000216
|
|
48 C 10 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
49 C 11 S -0.039970 0.044427 0.499383 0.497408 -0.499539
|
|
50 C 11 S -0.000400 0.000368 0.002285 0.002187 -0.002087
|
|
51 C 11 S -0.000295 0.000375 0.000008 -0.000115 0.000428
|
|
52 C 11 X -0.000311 0.000295 0.000325 0.000264 -0.000318
|
|
53 C 11 Y -0.000132 0.000103 -0.000348 -0.000339 0.000156
|
|
54 C 11 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
55 C 11 X -0.000018 0.000162 -0.000603 -0.000394 0.000946
|
|
56 C 11 Y -0.000114 -0.000149 0.000355 0.000278 -0.000216
|
|
57 C 11 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
58 C 12 S -0.039970 0.044427 -0.499383 0.497408 0.499539
|
|
59 C 12 S -0.000400 0.000368 -0.002285 0.002187 0.002087
|
|
60 C 12 S -0.000295 0.000375 -0.000008 -0.000115 -0.000428
|
|
61 C 12 X 0.000311 -0.000295 0.000325 -0.000264 -0.000318
|
|
62 C 12 Y -0.000132 0.000103 0.000348 -0.000339 -0.000156
|
|
63 C 12 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
64 C 12 X 0.000018 -0.000162 -0.000603 0.000394 0.000946
|
|
65 C 12 Y -0.000114 -0.000149 -0.000355 0.000278 0.000216
|
|
66 C 12 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
|
|
6 7 8 9 10
|
|
-11.3312 -1.2481 -1.1044 -1.0963 -0.8912
|
|
B2U AG B3U B2U B1G
|
|
1 H 1 S -0.000002 0.037670 0.000000 0.079829 0.000000
|
|
2 H 1 S -0.000259 -0.009631 0.000000 -0.011755 0.000000
|
|
3 H 2 S 0.000002 0.037670 0.000000 -0.079829 0.000000
|
|
4 H 2 S 0.000259 -0.009631 0.000000 0.011755 0.000000
|
|
5 H 3 S 0.000337 0.035275 0.063709 0.033401 -0.091540
|
|
6 H 3 S -0.000273 -0.007183 -0.008864 -0.007006 0.010469
|
|
7 H 4 S 0.000337 0.035275 -0.063709 0.033401 0.091540
|
|
8 H 4 S -0.000273 -0.007183 0.008864 -0.007006 -0.010469
|
|
9 H 5 S -0.000337 0.035275 0.063709 -0.033401 0.091540
|
|
10 H 5 S 0.000273 -0.007183 -0.008864 0.007006 -0.010469
|
|
11 H 6 S -0.000337 0.035275 -0.063709 -0.033401 -0.091540
|
|
12 H 6 S 0.000273 -0.007183 0.008864 0.007006 0.010469
|
|
13 C 7 S -0.056875 -0.096460 0.000000 -0.138031 0.000000
|
|
14 C 7 S 0.000095 0.200067 0.000000 0.284863 0.000000
|
|
15 C 7 S 0.000345 0.102666 0.000000 0.252699 0.000000
|
|
16 C 7 X -0.000000 0.000000 -0.141184 -0.000000 0.261426
|
|
17 C 7 Y 0.000079 0.071937 0.000000 0.032660 0.000000
|
|
18 C 7 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
19 C 7 X -0.000000 0.000000 0.061783 -0.000000 0.041349
|
|
20 C 7 Y -0.000335 -0.011541 0.000000 -0.039730 0.000000
|
|
21 C 7 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
22 C 8 S 0.056875 -0.096460 0.000000 0.138031 0.000000
|
|
23 C 8 S -0.000095 0.200067 0.000000 -0.284863 0.000000
|
|
24 C 8 S -0.000345 0.102666 0.000000 -0.252699 0.000000
|
|
25 C 8 X -0.000000 0.000000 -0.141184 -0.000000 -0.261426
|
|
26 C 8 Y 0.000079 -0.071937 0.000000 0.032660 0.000000
|
|
27 C 8 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
28 C 8 X -0.000000 0.000000 0.061783 -0.000000 -0.041349
|
|
29 C 8 Y -0.000335 0.011541 0.000000 -0.039730 0.000000
|
|
30 C 8 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
31 C 9 S 0.497936 -0.096606 -0.118220 -0.067408 0.094536
|
|
32 C 9 S 0.002026 0.202054 0.246650 0.142027 -0.209422
|
|
33 C 9 S -0.000019 0.097581 0.200439 0.123303 -0.163117
|
|
34 C 9 X 0.000299 0.068637 0.001792 0.080921 -0.010723
|
|
35 C 9 Y 0.000204 0.040800 0.073550 -0.078565 0.123060
|
|
36 C 9 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
37 C 9 X -0.000408 -0.006641 -0.011069 -0.047529 0.102047
|
|
38 C 9 Y -0.000058 -0.000535 -0.037740 0.045007 -0.028268
|
|
39 C 9 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
40 C 10 S 0.497936 -0.096606 0.118220 -0.067408 -0.094536
|
|
41 C 10 S 0.002026 0.202054 -0.246650 0.142027 0.209422
|
|
42 C 10 S -0.000019 0.097581 -0.200439 0.123303 0.163117
|
|
43 C 10 X -0.000299 -0.068637 0.001792 -0.080921 -0.010723
|
|
44 C 10 Y 0.000204 0.040800 -0.073550 -0.078565 -0.123060
|
|
45 C 10 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
46 C 10 X 0.000408 0.006641 -0.011069 0.047529 0.102047
|
|
47 C 10 Y -0.000058 -0.000535 0.037740 0.045007 0.028268
|
|
48 C 10 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
49 C 11 S -0.497936 -0.096606 -0.118220 0.067408 -0.094536
|
|
50 C 11 S -0.002026 0.202054 0.246650 -0.142027 0.209422
|
|
51 C 11 S 0.000019 0.097581 0.200439 -0.123303 0.163117
|
|
52 C 11 X -0.000299 0.068637 0.001792 -0.080921 0.010723
|
|
53 C 11 Y 0.000204 -0.040800 -0.073550 -0.078565 0.123060
|
|
54 C 11 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
55 C 11 X 0.000408 -0.006641 -0.011069 0.047529 -0.102047
|
|
56 C 11 Y -0.000058 0.000535 0.037740 0.045007 -0.028268
|
|
57 C 11 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
58 C 12 S -0.497936 -0.096606 0.118220 0.067408 0.094536
|
|
59 C 12 S -0.002026 0.202054 -0.246650 -0.142027 -0.209422
|
|
60 C 12 S 0.000019 0.097581 -0.200439 -0.123303 -0.163117
|
|
61 C 12 X 0.000299 -0.068637 0.001792 0.080921 0.010723
|
|
62 C 12 Y 0.000204 -0.040800 0.073550 -0.078565 -0.123060
|
|
63 C 12 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
64 C 12 X -0.000408 0.006641 -0.011069 -0.047529 -0.102047
|
|
65 C 12 Y -0.000058 0.000535 -0.037740 0.045007 0.028268
|
|
66 C 12 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
|
|
11 12 13 14 15
|
|
-0.8903 -0.7799 -0.6913 -0.6848 -0.6347
|
|
AG AG B3U B2U B2U
|
|
1 H 1 S 0.114471 -0.117316 0.000000 0.061246 -0.201577
|
|
2 H 1 S -0.003392 -0.045012 0.000000 0.021317 -0.112587
|
|
3 H 2 S 0.114471 -0.117316 0.000000 -0.061246 0.201577
|
|
4 H 2 S -0.003392 -0.045012 0.000000 -0.021317 0.112587
|
|
5 H 3 S -0.067732 -0.095562 0.078374 -0.156699 -0.018952
|
|
6 H 3 S -0.004118 -0.044108 0.048273 -0.095618 -0.011316
|
|
7 H 4 S -0.067732 -0.095562 -0.078374 -0.156699 -0.018952
|
|
8 H 4 S -0.004118 -0.044108 -0.048273 -0.095618 -0.011316
|
|
9 H 5 S -0.067732 -0.095562 0.078374 0.156699 0.018952
|
|
10 H 5 S -0.004118 -0.044108 0.048273 0.095618 0.011316
|
|
11 H 6 S -0.067732 -0.095562 -0.078374 0.156699 0.018952
|
|
12 H 6 S -0.004118 -0.044108 -0.048273 0.095618 0.011316
|
|
13 C 7 S -0.106122 0.021501 0.000000 -0.059945 0.008530
|
|
14 C 7 S 0.228970 -0.055250 0.000000 0.129688 -0.022431
|
|
15 C 7 S 0.176422 -0.071071 0.000000 0.169305 -0.049646
|
|
16 C 7 X 0.000000 0.000000 0.318005 0.000000 -0.000000
|
|
17 C 7 Y -0.081124 0.242138 0.000000 -0.011053 0.393987
|
|
18 C 7 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
19 C 7 X 0.000000 0.000000 0.028760 0.000000 -0.000000
|
|
20 C 7 Y -0.077573 0.038846 0.000000 0.013951 0.052516
|
|
21 C 7 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
22 C 8 S -0.106122 0.021501 0.000000 0.059945 -0.008530
|
|
23 C 8 S 0.228970 -0.055250 0.000000 -0.129688 0.022431
|
|
24 C 8 S 0.176422 -0.071071 0.000000 -0.169305 0.049646
|
|
25 C 8 X 0.000000 0.000000 0.318005 0.000000 -0.000000
|
|
26 C 8 Y 0.081124 -0.242138 0.000000 -0.011053 0.393987
|
|
27 C 8 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
28 C 8 X 0.000000 0.000000 0.028760 0.000000 -0.000000
|
|
29 C 8 Y 0.077573 -0.038846 0.000000 0.013951 0.052516
|
|
30 C 8 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
31 C 9 S 0.054703 0.009120 0.004789 0.058194 -0.035610
|
|
32 C 9 S -0.121099 -0.025261 -0.009511 -0.127516 0.078822
|
|
33 C 9 S -0.088665 -0.035914 0.002299 -0.202667 0.135134
|
|
34 C 9 X 0.155171 0.200040 -0.275095 0.217223 0.129293
|
|
35 C 9 Y -0.132471 0.115792 0.105512 0.072623 0.002825
|
|
36 C 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
37 C 9 X 0.027650 0.026957 -0.028451 0.010676 0.021523
|
|
38 C 9 Y 0.027190 0.013079 0.012555 -0.014859 0.049987
|
|
39 C 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
40 C 10 S 0.054703 0.009120 -0.004789 0.058194 -0.035610
|
|
41 C 10 S -0.121099 -0.025261 0.009511 -0.127516 0.078822
|
|
42 C 10 S -0.088665 -0.035914 -0.002299 -0.202667 0.135134
|
|
43 C 10 X -0.155171 -0.200040 -0.275095 -0.217223 -0.129293
|
|
44 C 10 Y -0.132471 0.115792 -0.105512 0.072623 0.002825
|
|
45 C 10 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
46 C 10 X -0.027650 -0.026957 -0.028451 -0.010676 -0.021523
|
|
47 C 10 Y 0.027190 0.013079 -0.012555 -0.014859 0.049987
|
|
48 C 10 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
49 C 11 S 0.054703 0.009120 0.004789 -0.058194 0.035610
|
|
50 C 11 S -0.121099 -0.025261 -0.009511 0.127516 -0.078822
|
|
51 C 11 S -0.088665 -0.035914 0.002299 0.202667 -0.135134
|
|
52 C 11 X 0.155171 0.200040 -0.275095 -0.217223 -0.129293
|
|
53 C 11 Y 0.132471 -0.115792 -0.105512 0.072623 0.002825
|
|
54 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
55 C 11 X 0.027650 0.026957 -0.028451 -0.010676 -0.021523
|
|
56 C 11 Y -0.027190 -0.013079 -0.012555 -0.014859 0.049987
|
|
57 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
58 C 12 S 0.054703 0.009120 -0.004789 -0.058194 0.035610
|
|
59 C 12 S -0.121099 -0.025261 0.009511 0.127516 -0.078822
|
|
60 C 12 S -0.088665 -0.035914 -0.002299 0.202667 -0.135134
|
|
61 C 12 X -0.155171 -0.200040 -0.275095 0.217223 0.129293
|
|
62 C 12 Y 0.132471 -0.115792 0.105512 0.072623 0.002825
|
|
63 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
64 C 12 X -0.027650 -0.026957 -0.028451 0.010676 0.021523
|
|
65 C 12 Y -0.027190 -0.013079 0.012555 -0.014859 0.049987
|
|
66 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
|
|
16 17 18 19 20
|
|
-0.6157 -0.5654 0.0792 -0.5742 -0.4060
|
|
B3U B1G B1G B1U B2G
|
|
1 H 1 S 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
2 H 1 S 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
3 H 2 S 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
4 H 2 S 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
5 H 3 S -0.110768 0.144112 -0.005468 0.000000 -0.000000
|
|
6 H 3 S -0.068480 0.116811 0.063963 0.000000 -0.000000
|
|
7 H 4 S 0.110768 -0.144112 0.005468 0.000000 -0.000000
|
|
8 H 4 S 0.068480 -0.116811 -0.063963 0.000000 -0.000000
|
|
9 H 5 S -0.110768 -0.144112 0.005468 0.000000 -0.000000
|
|
10 H 5 S -0.068480 -0.116811 -0.063963 0.000000 -0.000000
|
|
11 H 6 S 0.110768 0.144112 -0.005468 0.000000 -0.000000
|
|
12 H 6 S 0.068480 0.116811 0.063963 0.000000 -0.000000
|
|
13 C 7 S 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
14 C 7 S 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
15 C 7 S 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
16 C 7 X 0.128059 0.301391 0.098128 0.000000 -0.000000
|
|
17 C 7 Y 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
18 C 7 Z 0.000000 -0.000000 -0.000000 0.275487 -0.000000
|
|
19 C 7 X 0.086235 0.002739 0.935181 0.000000 -0.000000
|
|
20 C 7 Y 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
21 C 7 Z 0.000000 -0.000000 -0.000000 0.065236 -0.000000
|
|
22 C 8 S 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
23 C 8 S 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
24 C 8 S 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
25 C 8 X 0.128059 -0.301391 -0.098128 0.000000 -0.000000
|
|
26 C 8 Y 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
27 C 8 Z 0.000000 -0.000000 -0.000000 0.275487 -0.000000
|
|
28 C 8 X 0.086235 -0.002739 -0.935181 0.000000 -0.000000
|
|
29 C 8 Y 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
30 C 8 Z 0.000000 -0.000000 -0.000000 0.065236 -0.000000
|
|
31 C 9 S -0.013613 -0.004663 -0.078645 0.000000 -0.000000
|
|
32 C 9 S 0.028317 0.011575 0.087927 0.000000 -0.000000
|
|
33 C 9 S 0.070927 0.065837 1.935413 0.000000 -0.000000
|
|
34 C 9 X 0.130480 -0.297744 -0.042882 0.000000 -0.000000
|
|
35 C 9 Y 0.302901 0.005573 0.032730 0.000000 -0.000000
|
|
36 C 9 Z 0.000000 -0.000000 -0.000000 0.275427 0.370092
|
|
37 C 9 X 0.043038 -0.053647 0.638878 0.000000 -0.000000
|
|
38 C 9 Y 0.023174 0.048128 0.603201 0.000000 -0.000000
|
|
39 C 9 Z 0.000000 -0.000000 -0.000000 0.067452 0.135004
|
|
40 C 10 S 0.013613 0.004663 0.078645 0.000000 -0.000000
|
|
41 C 10 S -0.028317 -0.011575 -0.087927 0.000000 -0.000000
|
|
42 C 10 S -0.070927 -0.065837 -1.935413 0.000000 -0.000000
|
|
43 C 10 X 0.130480 -0.297744 -0.042882 0.000000 -0.000000
|
|
44 C 10 Y -0.302901 -0.005573 -0.032730 0.000000 -0.000000
|
|
45 C 10 Z 0.000000 -0.000000 -0.000000 0.275427 -0.370092
|
|
46 C 10 X 0.043038 -0.053647 0.638878 0.000000 -0.000000
|
|
47 C 10 Y -0.023174 -0.048128 -0.603201 0.000000 -0.000000
|
|
48 C 10 Z 0.000000 -0.000000 -0.000000 0.067452 -0.135004
|
|
49 C 11 S -0.013613 0.004663 0.078645 0.000000 -0.000000
|
|
50 C 11 S 0.028317 -0.011575 -0.087927 0.000000 -0.000000
|
|
51 C 11 S 0.070927 -0.065837 -1.935413 0.000000 -0.000000
|
|
52 C 11 X 0.130480 0.297744 0.042882 0.000000 -0.000000
|
|
53 C 11 Y -0.302901 0.005573 0.032730 0.000000 -0.000000
|
|
54 C 11 Z 0.000000 -0.000000 -0.000000 0.275427 0.370092
|
|
55 C 11 X 0.043038 0.053647 -0.638878 0.000000 -0.000000
|
|
56 C 11 Y -0.023174 0.048128 0.603201 0.000000 -0.000000
|
|
57 C 11 Z 0.000000 -0.000000 -0.000000 0.067452 0.135004
|
|
58 C 12 S 0.013613 -0.004663 -0.078645 0.000000 -0.000000
|
|
59 C 12 S -0.028317 0.011575 0.087927 0.000000 -0.000000
|
|
60 C 12 S -0.070927 0.065837 1.935413 0.000000 -0.000000
|
|
61 C 12 X 0.130480 0.297744 0.042882 0.000000 -0.000000
|
|
62 C 12 Y 0.302901 -0.005573 -0.032730 0.000000 -0.000000
|
|
63 C 12 Z 0.000000 -0.000000 -0.000000 0.275427 -0.370092
|
|
64 C 12 X 0.043038 0.053647 -0.638878 0.000000 -0.000000
|
|
65 C 12 Y 0.023174 -0.048128 -0.603201 0.000000 -0.000000
|
|
66 C 12 Z 0.000000 -0.000000 -0.000000 0.067452 -0.135004
|
|
|
|
21 22 23 24 25
|
|
-0.4046 0.0871 0.0916 0.3315 -0.2978
|
|
B3G B1U AU B3G AG
|
|
1 H 1 S 0.000000 -0.000000 0.000000 -0.000000 0.166897
|
|
2 H 1 S 0.000000 -0.000000 0.000000 -0.000000 0.168691
|
|
3 H 2 S 0.000000 -0.000000 0.000000 -0.000000 0.166897
|
|
4 H 2 S 0.000000 -0.000000 0.000000 -0.000000 0.168691
|
|
5 H 3 S 0.000000 -0.000000 0.000000 -0.000000 -0.084819
|
|
6 H 3 S 0.000000 -0.000000 0.000000 -0.000000 -0.090694
|
|
7 H 4 S 0.000000 -0.000000 0.000000 -0.000000 -0.084819
|
|
8 H 4 S 0.000000 -0.000000 0.000000 -0.000000 -0.090694
|
|
9 H 5 S 0.000000 -0.000000 0.000000 -0.000000 -0.084819
|
|
10 H 5 S 0.000000 -0.000000 0.000000 -0.000000 -0.090694
|
|
11 H 6 S 0.000000 -0.000000 0.000000 -0.000000 -0.084819
|
|
12 H 6 S 0.000000 -0.000000 0.000000 -0.000000 -0.090694
|
|
13 C 7 S 0.000000 -0.000000 0.000000 -0.000000 0.011664
|
|
14 C 7 S 0.000000 -0.000000 0.000000 -0.000000 -0.022004
|
|
15 C 7 S 0.000000 -0.000000 0.000000 -0.000000 -0.023679
|
|
16 C 7 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
17 C 7 Y 0.000000 -0.000000 0.000000 -0.000000 -0.257594
|
|
18 C 7 Z 0.429014 0.576343 0.000000 -0.475126 -0.000000
|
|
19 C 7 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
20 C 7 Y 0.000000 -0.000000 0.000000 -0.000000 -0.041757
|
|
21 C 7 Z 0.159599 0.210943 0.000000 -0.152286 -0.000000
|
|
22 C 8 S 0.000000 -0.000000 0.000000 -0.000000 0.011664
|
|
23 C 8 S 0.000000 -0.000000 0.000000 -0.000000 -0.022004
|
|
24 C 8 S 0.000000 -0.000000 0.000000 -0.000000 -0.023679
|
|
25 C 8 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
26 C 8 Y 0.000000 -0.000000 0.000000 -0.000000 0.257594
|
|
27 C 8 Z -0.429014 0.576343 0.000000 0.475126 -0.000000
|
|
28 C 8 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
29 C 8 Y 0.000000 -0.000000 0.000000 -0.000000 0.041757
|
|
30 C 8 Z -0.159599 0.210943 0.000000 0.152286 -0.000000
|
|
31 C 9 S 0.000000 -0.000000 0.000000 -0.000000 -0.003924
|
|
32 C 9 S 0.000000 -0.000000 0.000000 -0.000000 0.008307
|
|
33 C 9 S 0.000000 -0.000000 0.000000 -0.000000 0.008818
|
|
34 C 9 X 0.000000 -0.000000 0.000000 -0.000000 -0.015850
|
|
35 C 9 Y 0.000000 -0.000000 0.000000 -0.000000 0.302098
|
|
36 C 9 Z 0.213064 -0.286902 0.500541 0.478277 -0.000000
|
|
37 C 9 X 0.000000 -0.000000 0.000000 -0.000000 -0.000994
|
|
38 C 9 Y 0.000000 -0.000000 0.000000 -0.000000 0.045447
|
|
39 C 9 Z 0.072967 -0.106193 0.176690 0.151779 -0.000000
|
|
40 C 10 S 0.000000 -0.000000 0.000000 -0.000000 -0.003924
|
|
41 C 10 S 0.000000 -0.000000 0.000000 -0.000000 0.008307
|
|
42 C 10 S 0.000000 -0.000000 0.000000 -0.000000 0.008818
|
|
43 C 10 X 0.000000 -0.000000 0.000000 -0.000000 0.015850
|
|
44 C 10 Y 0.000000 -0.000000 0.000000 -0.000000 0.302098
|
|
45 C 10 Z 0.213064 -0.286902 -0.500541 0.478277 -0.000000
|
|
46 C 10 X 0.000000 -0.000000 0.000000 -0.000000 0.000994
|
|
47 C 10 Y 0.000000 -0.000000 0.000000 -0.000000 0.045447
|
|
48 C 10 Z 0.072967 -0.106193 -0.176690 0.151779 -0.000000
|
|
49 C 11 S 0.000000 -0.000000 0.000000 -0.000000 -0.003924
|
|
50 C 11 S 0.000000 -0.000000 0.000000 -0.000000 0.008307
|
|
51 C 11 S 0.000000 -0.000000 0.000000 -0.000000 0.008818
|
|
52 C 11 X 0.000000 -0.000000 0.000000 -0.000000 -0.015850
|
|
53 C 11 Y 0.000000 -0.000000 0.000000 -0.000000 -0.302098
|
|
54 C 11 Z -0.213064 -0.286902 -0.500541 -0.478277 -0.000000
|
|
55 C 11 X 0.000000 -0.000000 0.000000 -0.000000 -0.000994
|
|
56 C 11 Y 0.000000 -0.000000 0.000000 -0.000000 -0.045447
|
|
57 C 11 Z -0.072967 -0.106193 -0.176690 -0.151779 -0.000000
|
|
58 C 12 S 0.000000 -0.000000 0.000000 -0.000000 -0.003924
|
|
59 C 12 S 0.000000 -0.000000 0.000000 -0.000000 0.008307
|
|
60 C 12 S 0.000000 -0.000000 0.000000 -0.000000 0.008818
|
|
61 C 12 X 0.000000 -0.000000 0.000000 -0.000000 0.015850
|
|
62 C 12 Y 0.000000 -0.000000 0.000000 -0.000000 -0.302098
|
|
63 C 12 Z -0.213064 -0.286902 0.500541 -0.478277 -0.000000
|
|
64 C 12 X 0.000000 -0.000000 0.000000 -0.000000 0.000994
|
|
65 C 12 Y 0.000000 -0.000000 0.000000 -0.000000 -0.045447
|
|
66 C 12 Z -0.072967 -0.106193 0.176690 -0.151779 -0.000000
|
|
|
|
26 27 28 29 30
|
|
0.2221 0.2483 0.2567 0.2581 0.2947
|
|
AG AG B2U B3U B2U
|
|
1 H 1 S -0.043520 0.015933 0.042869 -0.000000 -0.045192
|
|
2 H 1 S -0.918113 0.357860 -0.891475 -0.000000 -0.463302
|
|
3 H 2 S -0.043520 0.015933 -0.042869 -0.000000 0.045192
|
|
4 H 2 S -0.918113 0.357860 0.891475 -0.000000 0.463302
|
|
5 H 3 S -0.041542 -0.000981 -0.000340 0.025055 0.027982
|
|
6 H 3 S -0.891433 0.007121 -0.391971 -0.755384 -0.314701
|
|
7 H 4 S -0.041542 -0.000981 -0.000340 -0.025055 0.027982
|
|
8 H 4 S -0.891433 0.007121 -0.391971 0.755384 -0.314701
|
|
9 H 5 S -0.041542 -0.000981 0.000340 0.025055 -0.027982
|
|
10 H 5 S -0.891433 0.007121 0.391971 -0.755384 0.314701
|
|
11 H 6 S -0.041542 -0.000981 0.000340 -0.025055 -0.027982
|
|
12 H 6 S -0.891433 0.007121 0.391971 0.755384 0.314701
|
|
13 C 7 S -0.052381 -0.078790 -0.035684 -0.000000 -0.084107
|
|
14 C 7 S 0.107679 0.043377 -0.007552 -0.000000 0.031072
|
|
15 C 7 S 0.948748 2.138448 1.417275 -0.000000 3.011851
|
|
16 C 7 X 0.000000 0.000000 -0.000000 -0.007258 -0.000000
|
|
17 C 7 Y -0.188820 -0.042497 -0.280733 -0.000000 -0.204095
|
|
18 C 7 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
19 C 7 X 0.000000 0.000000 -0.000000 1.857690 -0.000000
|
|
20 C 7 Y -0.219845 1.280384 -0.913592 -0.000000 1.199076
|
|
21 C 7 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
22 C 8 S -0.052381 -0.078790 0.035684 -0.000000 0.084107
|
|
23 C 8 S 0.107679 0.043377 0.007552 -0.000000 -0.031072
|
|
24 C 8 S 0.948748 2.138448 -1.417275 -0.000000 -3.011851
|
|
25 C 8 X 0.000000 0.000000 -0.000000 -0.007258 -0.000000
|
|
26 C 8 Y 0.188820 0.042497 -0.280733 -0.000000 -0.204095
|
|
27 C 8 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
28 C 8 X 0.000000 0.000000 -0.000000 1.857690 -0.000000
|
|
29 C 8 Y 0.219845 -1.280384 -0.913592 -0.000000 1.199076
|
|
30 C 8 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
31 C 9 S -0.032735 0.047861 -0.050387 -0.051524 0.059481
|
|
32 C 9 S 0.087241 -0.043947 0.014263 -0.004516 -0.044125
|
|
33 C 9 S 0.471109 -1.197820 1.875278 2.034997 -1.981364
|
|
34 C 9 X -0.156801 0.016017 -0.174044 -0.207687 0.019459
|
|
35 C 9 Y -0.078851 0.093782 -0.049996 -0.186933 -0.011849
|
|
36 C 9 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
37 C 9 X -0.368102 -0.806370 -0.416633 0.102454 -1.603778
|
|
38 C 9 Y -0.098574 0.246194 1.393642 -0.875660 -0.540226
|
|
39 C 9 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
40 C 10 S -0.032735 0.047861 -0.050387 0.051524 0.059481
|
|
41 C 10 S 0.087241 -0.043947 0.014263 0.004516 -0.044125
|
|
42 C 10 S 0.471109 -1.197820 1.875278 -2.034997 -1.981364
|
|
43 C 10 X 0.156801 -0.016017 0.174044 -0.207687 -0.019459
|
|
44 C 10 Y -0.078851 0.093782 -0.049996 0.186933 -0.011849
|
|
45 C 10 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
46 C 10 X 0.368102 0.806370 0.416633 0.102454 1.603778
|
|
47 C 10 Y -0.098574 0.246194 1.393642 0.875660 -0.540226
|
|
48 C 10 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
49 C 11 S -0.032735 0.047861 0.050387 -0.051524 -0.059481
|
|
50 C 11 S 0.087241 -0.043947 -0.014263 -0.004516 0.044125
|
|
51 C 11 S 0.471109 -1.197820 -1.875278 2.034997 1.981364
|
|
52 C 11 X -0.156801 0.016017 0.174044 -0.207687 -0.019459
|
|
53 C 11 Y 0.078851 -0.093782 -0.049996 0.186933 -0.011849
|
|
54 C 11 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
55 C 11 X -0.368102 -0.806370 0.416633 0.102454 1.603778
|
|
56 C 11 Y 0.098574 -0.246194 1.393642 0.875660 -0.540226
|
|
57 C 11 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
58 C 12 S -0.032735 0.047861 0.050387 0.051524 -0.059481
|
|
59 C 12 S 0.087241 -0.043947 -0.014263 0.004516 0.044125
|
|
60 C 12 S 0.471109 -1.197820 -1.875278 -2.034997 1.981364
|
|
61 C 12 X 0.156801 -0.016017 -0.174044 -0.207687 0.019459
|
|
62 C 12 Y 0.078851 -0.093782 -0.049996 -0.186933 -0.011849
|
|
63 C 12 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
64 C 12 X 0.368102 0.806370 -0.416633 0.102454 -1.603778
|
|
65 C 12 Y 0.098574 -0.246194 1.393642 -0.875660 -0.540226
|
|
66 C 12 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
|
|
31 32 33 34 35
|
|
0.3502 0.3527 0.3696 0.4172 0.4243
|
|
B3U B2U B3U B1U B1G
|
|
1 H 1 S 0.000000 0.120693 -0.000000 -0.000000 -0.000000
|
|
2 H 1 S 0.000000 1.432092 -0.000000 -0.000000 -0.000000
|
|
3 H 2 S 0.000000 -0.120693 -0.000000 -0.000000 -0.000000
|
|
4 H 2 S 0.000000 -1.432092 -0.000000 -0.000000 -0.000000
|
|
5 H 3 S 0.096823 0.056025 -0.022813 -0.000000 0.023284
|
|
6 H 3 S 1.243104 0.617989 -0.164474 -0.000000 1.633681
|
|
7 H 4 S -0.096823 0.056025 0.022813 -0.000000 -0.023284
|
|
8 H 4 S -1.243104 0.617989 0.164474 -0.000000 -1.633681
|
|
9 H 5 S 0.096823 -0.056025 -0.022813 -0.000000 -0.023284
|
|
10 H 5 S 1.243104 -0.617989 -0.164474 -0.000000 -1.633681
|
|
11 H 6 S -0.096823 -0.056025 0.022813 -0.000000 0.023284
|
|
12 H 6 S -1.243104 -0.617989 0.164474 -0.000000 1.633681
|
|
13 C 7 S 0.000000 -0.026043 -0.000000 -0.000000 -0.000000
|
|
14 C 7 S 0.000000 0.031936 -0.000000 -0.000000 -0.000000
|
|
15 C 7 S 0.000000 1.215125 -0.000000 -0.000000 -0.000000
|
|
16 C 7 X 0.067578 -0.000000 -0.270597 -0.000000 -0.197005
|
|
17 C 7 Y 0.000000 0.193216 -0.000000 -0.000000 -0.000000
|
|
18 C 7 Z 0.000000 -0.000000 -0.000000 0.354708 -0.000000
|
|
19 C 7 X 1.518570 -0.000000 0.083601 -0.000000 0.402141
|
|
20 C 7 Y 0.000000 1.166193 -0.000000 -0.000000 -0.000000
|
|
21 C 7 Z 0.000000 -0.000000 -0.000000 -0.282153 -0.000000
|
|
22 C 8 S 0.000000 0.026043 -0.000000 -0.000000 -0.000000
|
|
23 C 8 S 0.000000 -0.031936 -0.000000 -0.000000 -0.000000
|
|
24 C 8 S 0.000000 -1.215125 -0.000000 -0.000000 -0.000000
|
|
25 C 8 X 0.067578 -0.000000 -0.270597 -0.000000 0.197005
|
|
26 C 8 Y 0.000000 0.193216 -0.000000 -0.000000 -0.000000
|
|
27 C 8 Z 0.000000 -0.000000 -0.000000 0.354708 -0.000000
|
|
28 C 8 X 1.518570 -0.000000 0.083601 -0.000000 -0.402141
|
|
29 C 8 Y 0.000000 1.166193 -0.000000 -0.000000 -0.000000
|
|
30 C 8 Z 0.000000 -0.000000 -0.000000 -0.282153 -0.000000
|
|
31 C 9 S -0.010493 0.001808 0.009567 -0.000000 0.020532
|
|
32 C 9 S 0.029611 0.015546 -0.009634 -0.000000 -0.020888
|
|
33 C 9 S 0.530835 0.018647 -0.362167 -0.000000 -0.191568
|
|
34 C 9 X 0.230206 0.055874 0.111277 -0.000000 0.309307
|
|
35 C 9 Y -0.001724 0.140079 -0.207052 -0.000000 0.052868
|
|
36 C 9 Z 0.000000 -0.000000 -0.000000 0.360740 -0.000000
|
|
37 C 9 X 0.942569 -0.593679 -0.532282 -0.000000 0.993542
|
|
38 C 9 Y -0.120132 1.228425 0.677466 -0.000000 0.782211
|
|
39 C 9 Z 0.000000 -0.000000 -0.000000 -0.295169 -0.000000
|
|
40 C 10 S 0.010493 0.001808 -0.009567 -0.000000 -0.020532
|
|
41 C 10 S -0.029611 0.015546 0.009634 -0.000000 0.020888
|
|
42 C 10 S -0.530835 0.018647 0.362167 -0.000000 0.191568
|
|
43 C 10 X 0.230206 -0.055874 0.111277 -0.000000 0.309307
|
|
44 C 10 Y 0.001724 0.140079 0.207052 -0.000000 -0.052868
|
|
45 C 10 Z 0.000000 -0.000000 -0.000000 0.360740 -0.000000
|
|
46 C 10 X 0.942569 0.593679 -0.532282 -0.000000 0.993542
|
|
47 C 10 Y 0.120132 1.228425 -0.677466 -0.000000 -0.782211
|
|
48 C 10 Z 0.000000 -0.000000 -0.000000 -0.295169 -0.000000
|
|
49 C 11 S -0.010493 -0.001808 0.009567 -0.000000 -0.020532
|
|
50 C 11 S 0.029611 -0.015546 -0.009634 -0.000000 0.020888
|
|
51 C 11 S 0.530835 -0.018647 -0.362167 -0.000000 0.191568
|
|
52 C 11 X 0.230206 -0.055874 0.111277 -0.000000 -0.309307
|
|
53 C 11 Y 0.001724 0.140079 0.207052 -0.000000 0.052868
|
|
54 C 11 Z 0.000000 -0.000000 -0.000000 0.360740 -0.000000
|
|
55 C 11 X 0.942569 0.593679 -0.532282 -0.000000 -0.993542
|
|
56 C 11 Y 0.120132 1.228425 -0.677466 -0.000000 0.782211
|
|
57 C 11 Z 0.000000 -0.000000 -0.000000 -0.295169 -0.000000
|
|
58 C 12 S 0.010493 -0.001808 -0.009567 -0.000000 0.020532
|
|
59 C 12 S -0.029611 -0.015546 0.009634 -0.000000 -0.020888
|
|
60 C 12 S -0.530835 -0.018647 0.362167 -0.000000 -0.191568
|
|
61 C 12 X 0.230206 0.055874 0.111277 -0.000000 -0.309307
|
|
62 C 12 Y -0.001724 0.140079 -0.207052 -0.000000 -0.052868
|
|
63 C 12 Z 0.000000 -0.000000 -0.000000 0.360740 -0.000000
|
|
64 C 12 X 0.942569 -0.593679 -0.532282 -0.000000 -0.993542
|
|
65 C 12 Y -0.120132 1.228425 0.677466 -0.000000 -0.782211
|
|
66 C 12 Z 0.000000 -0.000000 -0.000000 -0.295169 -0.000000
|
|
|
|
36 37 38 39 40
|
|
0.4304 0.4798 0.4820 0.5221 0.5224
|
|
AG B2G B3G B1G AU
|
|
1 H 1 S 0.031974 0.000000 -0.000000 -0.000000 0.000000
|
|
2 H 1 S 2.145462 0.000000 -0.000000 -0.000000 0.000000
|
|
3 H 2 S 0.031974 0.000000 -0.000000 -0.000000 0.000000
|
|
4 H 2 S 2.145462 0.000000 -0.000000 -0.000000 0.000000
|
|
5 H 3 S -0.008324 0.000000 -0.000000 0.075902 0.000000
|
|
6 H 3 S -1.076383 0.000000 -0.000000 2.816548 0.000000
|
|
7 H 4 S -0.008324 0.000000 -0.000000 -0.075902 0.000000
|
|
8 H 4 S -1.076383 0.000000 -0.000000 -2.816548 0.000000
|
|
9 H 5 S -0.008324 0.000000 -0.000000 -0.075902 0.000000
|
|
10 H 5 S -1.076383 0.000000 -0.000000 -2.816548 0.000000
|
|
11 H 6 S -0.008324 0.000000 -0.000000 0.075902 0.000000
|
|
12 H 6 S -1.076383 0.000000 -0.000000 2.816548 0.000000
|
|
13 C 7 S 0.026064 0.000000 -0.000000 -0.000000 0.000000
|
|
14 C 7 S -0.028584 0.000000 -0.000000 -0.000000 0.000000
|
|
15 C 7 S -0.335910 0.000000 -0.000000 -0.000000 0.000000
|
|
16 C 7 X 0.000000 0.000000 -0.000000 -0.149250 0.000000
|
|
17 C 7 Y 0.317674 0.000000 -0.000000 -0.000000 0.000000
|
|
18 C 7 Z 0.000000 0.000000 -0.518029 -0.000000 0.000000
|
|
19 C 7 X 0.000000 0.000000 -0.000000 -1.479126 0.000000
|
|
20 C 7 Y 1.869686 0.000000 -0.000000 -0.000000 0.000000
|
|
21 C 7 Z 0.000000 0.000000 0.653275 -0.000000 0.000000
|
|
22 C 8 S 0.026064 0.000000 -0.000000 -0.000000 0.000000
|
|
23 C 8 S -0.028584 0.000000 -0.000000 -0.000000 0.000000
|
|
24 C 8 S -0.335910 0.000000 -0.000000 -0.000000 0.000000
|
|
25 C 8 X 0.000000 0.000000 -0.000000 0.149250 0.000000
|
|
26 C 8 Y -0.317674 0.000000 -0.000000 -0.000000 0.000000
|
|
27 C 8 Z 0.000000 0.000000 0.518029 -0.000000 0.000000
|
|
28 C 8 X 0.000000 0.000000 -0.000000 1.479126 0.000000
|
|
29 C 8 Y -1.869686 0.000000 -0.000000 -0.000000 0.000000
|
|
30 C 8 Z 0.000000 0.000000 -0.653275 -0.000000 0.000000
|
|
31 C 9 S -0.013065 0.000000 -0.000000 0.043803 0.000000
|
|
32 C 9 S 0.014024 0.000000 -0.000000 -0.154028 0.000000
|
|
33 C 9 S 0.163707 0.000000 -0.000000 -0.887823 0.000000
|
|
34 C 9 X -0.047643 0.000000 -0.000000 -0.286947 0.000000
|
|
35 C 9 Y -0.253415 0.000000 -0.000000 -0.228855 0.000000
|
|
36 C 9 Z 0.000000 -0.448280 -0.257573 -0.000000 -0.389671
|
|
37 C 9 X -0.914069 0.000000 -0.000000 4.058746 0.000000
|
|
38 C 9 Y -0.264082 0.000000 -0.000000 1.822923 0.000000
|
|
39 C 9 Z 0.000000 0.563737 0.323559 -0.000000 1.185226
|
|
40 C 10 S -0.013065 0.000000 -0.000000 -0.043803 0.000000
|
|
41 C 10 S 0.014024 0.000000 -0.000000 0.154028 0.000000
|
|
42 C 10 S 0.163707 0.000000 -0.000000 0.887823 0.000000
|
|
43 C 10 X 0.047643 0.000000 -0.000000 -0.286947 0.000000
|
|
44 C 10 Y -0.253415 0.000000 -0.000000 0.228855 0.000000
|
|
45 C 10 Z 0.000000 0.448280 -0.257573 -0.000000 0.389671
|
|
46 C 10 X 0.914069 0.000000 -0.000000 4.058746 0.000000
|
|
47 C 10 Y -0.264082 0.000000 -0.000000 -1.822923 0.000000
|
|
48 C 10 Z 0.000000 -0.563737 0.323559 -0.000000 -1.185226
|
|
49 C 11 S -0.013065 0.000000 -0.000000 -0.043803 0.000000
|
|
50 C 11 S 0.014024 0.000000 -0.000000 0.154028 0.000000
|
|
51 C 11 S 0.163707 0.000000 -0.000000 0.887823 0.000000
|
|
52 C 11 X -0.047643 0.000000 -0.000000 0.286947 0.000000
|
|
53 C 11 Y 0.253415 0.000000 -0.000000 -0.228855 0.000000
|
|
54 C 11 Z 0.000000 -0.448280 0.257573 -0.000000 0.389671
|
|
55 C 11 X -0.914069 0.000000 -0.000000 -4.058746 0.000000
|
|
56 C 11 Y 0.264082 0.000000 -0.000000 1.822923 0.000000
|
|
57 C 11 Z 0.000000 0.563737 -0.323559 -0.000000 -1.185226
|
|
58 C 12 S -0.013065 0.000000 -0.000000 0.043803 0.000000
|
|
59 C 12 S 0.014024 0.000000 -0.000000 -0.154028 0.000000
|
|
60 C 12 S 0.163707 0.000000 -0.000000 -0.887823 0.000000
|
|
61 C 12 X 0.047643 0.000000 -0.000000 0.286947 0.000000
|
|
62 C 12 Y 0.253415 0.000000 -0.000000 0.228855 0.000000
|
|
63 C 12 Z 0.000000 0.448280 0.257573 -0.000000 -0.389671
|
|
64 C 12 X 0.914069 0.000000 -0.000000 -4.058746 0.000000
|
|
65 C 12 Y 0.264082 0.000000 -0.000000 -1.822923 0.000000
|
|
66 C 12 Z 0.000000 -0.563737 -0.323559 -0.000000 1.185226
|
|
|
|
41 42 43 44 45
|
|
0.5246 0.5276 0.5292 0.5346 0.5741
|
|
B1U AG B2U AG B3G
|
|
1 H 1 S -0.000000 -0.050245 0.076345 0.134164 -0.000000
|
|
2 H 1 S -0.000000 1.276429 2.867556 2.933946 -0.000000
|
|
3 H 2 S -0.000000 -0.050245 -0.076345 0.134164 -0.000000
|
|
4 H 2 S -0.000000 1.276429 -2.867556 2.933946 -0.000000
|
|
5 H 3 S -0.000000 -0.107316 -0.071424 0.015374 -0.000000
|
|
6 H 3 S -0.000000 -1.056898 -2.926739 -1.252458 -0.000000
|
|
7 H 4 S -0.000000 -0.107316 -0.071424 0.015374 -0.000000
|
|
8 H 4 S -0.000000 -1.056898 -2.926739 -1.252458 -0.000000
|
|
9 H 5 S -0.000000 -0.107316 0.071424 0.015374 -0.000000
|
|
10 H 5 S -0.000000 -1.056898 2.926739 -1.252458 -0.000000
|
|
11 H 6 S -0.000000 -0.107316 0.071424 0.015374 -0.000000
|
|
12 H 6 S -0.000000 -1.056898 2.926739 -1.252458 -0.000000
|
|
13 C 7 S -0.000000 0.011605 0.030304 0.054319 -0.000000
|
|
14 C 7 S -0.000000 0.095728 -0.182267 -0.224660 -0.000000
|
|
15 C 7 S -0.000000 -0.331279 1.631591 -1.227366 -0.000000
|
|
16 C 7 X -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
17 C 7 Y -0.000000 0.049744 -0.057280 -0.517176 -0.000000
|
|
18 C 7 Z -0.455159 0.000000 -0.000000 -0.000000 0.271845
|
|
19 C 7 X -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
20 C 7 Y -0.000000 1.973753 4.659481 4.693103 -0.000000
|
|
21 C 7 Z 1.369341 0.000000 -0.000000 -0.000000 -1.838682
|
|
22 C 8 S -0.000000 0.011605 -0.030304 0.054319 -0.000000
|
|
23 C 8 S -0.000000 0.095728 0.182267 -0.224660 -0.000000
|
|
24 C 8 S -0.000000 -0.331279 -1.631591 -1.227366 -0.000000
|
|
25 C 8 X -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
26 C 8 Y -0.000000 -0.049744 -0.057280 0.517176 -0.000000
|
|
27 C 8 Z -0.455159 0.000000 -0.000000 -0.000000 -0.271845
|
|
28 C 8 X -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
29 C 8 Y -0.000000 -1.973753 4.659481 -4.693103 -0.000000
|
|
30 C 8 Z 1.369341 0.000000 -0.000000 -0.000000 1.838682
|
|
31 C 9 S -0.000000 -0.029601 -0.028807 -0.014713 -0.000000
|
|
32 C 9 S -0.000000 0.220166 0.182694 -0.023293 -0.000000
|
|
33 C 9 S -0.000000 0.555806 -1.683487 0.399005 -0.000000
|
|
34 C 9 X -0.000000 0.337139 0.040150 0.072240 -0.000000
|
|
35 C 9 Y -0.000000 0.136306 0.022081 -0.041862 -0.000000
|
|
36 C 9 Z 0.224422 0.000000 -0.000000 -0.000000 -0.271366
|
|
37 C 9 X -0.000000 -1.165168 -4.033047 -1.157205 -0.000000
|
|
38 C 9 Y -0.000000 -1.340691 -2.382424 -1.932596 -0.000000
|
|
39 C 9 Z -0.681710 0.000000 -0.000000 -0.000000 1.840503
|
|
40 C 10 S -0.000000 -0.029601 -0.028807 -0.014713 -0.000000
|
|
41 C 10 S -0.000000 0.220166 0.182694 -0.023293 -0.000000
|
|
42 C 10 S -0.000000 0.555806 -1.683487 0.399005 -0.000000
|
|
43 C 10 X -0.000000 -0.337139 -0.040150 -0.072240 -0.000000
|
|
44 C 10 Y -0.000000 0.136306 0.022081 -0.041862 -0.000000
|
|
45 C 10 Z 0.224422 0.000000 -0.000000 -0.000000 -0.271366
|
|
46 C 10 X -0.000000 1.165168 4.033047 1.157205 -0.000000
|
|
47 C 10 Y -0.000000 -1.340691 -2.382424 -1.932596 -0.000000
|
|
48 C 10 Z -0.681710 0.000000 -0.000000 -0.000000 1.840503
|
|
49 C 11 S -0.000000 -0.029601 0.028807 -0.014713 -0.000000
|
|
50 C 11 S -0.000000 0.220166 -0.182694 -0.023293 -0.000000
|
|
51 C 11 S -0.000000 0.555806 1.683487 0.399005 -0.000000
|
|
52 C 11 X -0.000000 0.337139 -0.040150 0.072240 -0.000000
|
|
53 C 11 Y -0.000000 -0.136306 0.022081 0.041862 -0.000000
|
|
54 C 11 Z 0.224422 0.000000 -0.000000 -0.000000 0.271366
|
|
55 C 11 X -0.000000 -1.165168 4.033047 -1.157205 -0.000000
|
|
56 C 11 Y -0.000000 1.340691 -2.382424 1.932596 -0.000000
|
|
57 C 11 Z -0.681710 0.000000 -0.000000 -0.000000 -1.840503
|
|
58 C 12 S -0.000000 -0.029601 0.028807 -0.014713 -0.000000
|
|
59 C 12 S -0.000000 0.220166 -0.182694 -0.023293 -0.000000
|
|
60 C 12 S -0.000000 0.555806 1.683487 0.399005 -0.000000
|
|
61 C 12 X -0.000000 -0.337139 0.040150 -0.072240 -0.000000
|
|
62 C 12 Y -0.000000 -0.136306 0.022081 0.041862 -0.000000
|
|
63 C 12 Z 0.224422 0.000000 -0.000000 -0.000000 0.271366
|
|
64 C 12 X -0.000000 1.165168 -4.033047 1.157205 -0.000000
|
|
65 C 12 Y -0.000000 1.340691 -2.382424 1.932596 -0.000000
|
|
66 C 12 Z -0.681710 0.000000 -0.000000 -0.000000 -1.840503
|
|
|
|
46 47 48 49 50
|
|
0.6227 0.6332 0.6409 0.7096 0.7927
|
|
B1G B3U B2U AG B1G
|
|
1 H 1 S 0.000000 0.000000 0.057972 -0.263236 0.000000
|
|
2 H 1 S 0.000000 0.000000 1.245118 -0.331988 0.000000
|
|
3 H 2 S 0.000000 0.000000 -0.057972 -0.263236 0.000000
|
|
4 H 2 S 0.000000 0.000000 -1.245118 -0.331988 0.000000
|
|
5 H 3 S 0.007229 -0.044345 0.024309 -0.250748 -0.012530
|
|
6 H 3 S 0.068143 -0.988237 0.609033 -0.423458 2.713808
|
|
7 H 4 S -0.007229 0.044345 0.024309 -0.250748 0.012530
|
|
8 H 4 S -0.068143 0.988237 0.609033 -0.423458 -2.713808
|
|
9 H 5 S -0.007229 -0.044345 -0.024309 -0.250748 0.012530
|
|
10 H 5 S -0.068143 -0.988237 -0.609033 -0.423458 -2.713808
|
|
11 H 6 S 0.007229 0.044345 -0.024309 -0.250748 -0.012530
|
|
12 H 6 S 0.068143 0.988237 -0.609033 -0.423458 2.713808
|
|
13 C 7 S 0.000000 0.000000 -0.019622 0.007889 0.000000
|
|
14 C 7 S 0.000000 0.000000 -0.117805 -0.582914 0.000000
|
|
15 C 7 S 0.000000 0.000000 -1.776797 0.836327 0.000000
|
|
16 C 7 X 0.167638 -0.661502 -0.000000 0.000000 0.582345
|
|
17 C 7 Y 0.000000 0.000000 -0.076941 -0.026682 0.000000
|
|
18 C 7 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
19 C 7 X 9.967321 1.888926 -0.000000 0.000000 -1.794487
|
|
20 C 7 Y 0.000000 0.000000 2.105631 -0.245139 0.000000
|
|
21 C 7 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
22 C 8 S 0.000000 0.000000 0.019622 0.007889 0.000000
|
|
23 C 8 S 0.000000 0.000000 0.117805 -0.582914 0.000000
|
|
24 C 8 S 0.000000 0.000000 1.776797 0.836327 0.000000
|
|
25 C 8 X -0.167638 -0.661502 -0.000000 0.000000 -0.582345
|
|
26 C 8 Y 0.000000 0.000000 -0.076941 0.026682 0.000000
|
|
27 C 8 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
28 C 8 X -9.967321 1.888926 -0.000000 0.000000 1.794487
|
|
29 C 8 Y 0.000000 0.000000 2.105631 0.245139 0.000000
|
|
30 C 8 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
31 C 9 S 0.000868 0.015461 -0.003081 0.005616 -0.056104
|
|
32 C 9 S -0.006177 0.105103 -0.059581 -0.584812 0.297885
|
|
33 C 9 S -0.036587 1.533042 -1.090044 0.897827 -0.717472
|
|
34 C 9 X 0.077820 -0.106134 -0.325815 -0.003558 0.149736
|
|
35 C 9 Y -0.152874 0.331775 0.468652 -0.008849 0.394517
|
|
36 C 9 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
37 C 9 X 5.117608 -0.978370 1.672604 -0.287944 3.878541
|
|
38 C 9 Y -8.642926 -1.650791 -1.003993 -0.176348 1.491628
|
|
39 C 9 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
40 C 10 S -0.000868 -0.015461 -0.003081 0.005616 0.056104
|
|
41 C 10 S 0.006177 -0.105103 -0.059581 -0.584812 -0.297885
|
|
42 C 10 S 0.036587 -1.533042 -1.090044 0.897827 0.717472
|
|
43 C 10 X 0.077820 -0.106134 0.325815 0.003558 0.149736
|
|
44 C 10 Y 0.152874 -0.331775 0.468652 -0.008849 -0.394517
|
|
45 C 10 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
46 C 10 X 5.117608 -0.978370 -1.672604 0.287944 3.878541
|
|
47 C 10 Y 8.642926 1.650791 -1.003993 -0.176348 -1.491628
|
|
48 C 10 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
49 C 11 S -0.000868 0.015461 0.003081 0.005616 0.056104
|
|
50 C 11 S 0.006177 0.105103 0.059581 -0.584812 -0.297885
|
|
51 C 11 S 0.036587 1.533042 1.090044 0.897827 0.717472
|
|
52 C 11 X -0.077820 -0.106134 0.325815 -0.003558 -0.149736
|
|
53 C 11 Y -0.152874 -0.331775 0.468652 0.008849 0.394517
|
|
54 C 11 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
55 C 11 X -5.117608 -0.978370 -1.672604 -0.287944 -3.878541
|
|
56 C 11 Y -8.642926 1.650791 -1.003993 0.176348 1.491628
|
|
57 C 11 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
58 C 12 S 0.000868 -0.015461 0.003081 0.005616 -0.056104
|
|
59 C 12 S -0.006177 -0.105103 0.059581 -0.584812 0.297885
|
|
60 C 12 S -0.036587 -1.533042 1.090044 0.897827 -0.717472
|
|
61 C 12 X -0.077820 -0.106134 -0.325815 0.003558 -0.149736
|
|
62 C 12 Y 0.152874 0.331775 0.468652 0.008849 -0.394517
|
|
63 C 12 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
64 C 12 X -5.117608 -0.978370 1.672604 0.287944 -3.878541
|
|
65 C 12 Y 8.642926 -1.650791 -1.003993 0.176348 -1.491628
|
|
66 C 12 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
|
|
51 52 53 54 55
|
|
0.8072 0.8671 0.8702 0.8835 1.0204
|
|
AG B3U B2U B2U B1G
|
|
1 H 1 S -0.024366 -0.000000 -0.072281 0.137654 -0.000000
|
|
2 H 1 S 2.999968 -0.000000 -2.994226 -1.188798 -0.000000
|
|
3 H 2 S -0.024366 -0.000000 0.072281 -0.137654 -0.000000
|
|
4 H 2 S 2.999968 -0.000000 2.994226 1.188798 -0.000000
|
|
5 H 3 S 0.002820 -0.072324 -0.064122 -0.102623 -0.005883
|
|
6 H 3 S -1.509905 -2.497412 -1.171343 1.790399 0.039749
|
|
7 H 4 S 0.002820 0.072324 -0.064122 -0.102623 0.005883
|
|
8 H 4 S -1.509905 2.497412 -1.171343 1.790399 -0.039749
|
|
9 H 5 S 0.002820 -0.072324 0.064122 0.102623 0.005883
|
|
10 H 5 S -1.509905 -2.497412 1.171343 -1.790399 -0.039749
|
|
11 H 6 S 0.002820 0.072324 0.064122 0.102623 -0.005883
|
|
12 H 6 S -1.509905 2.497412 1.171343 -1.790399 0.039749
|
|
13 C 7 S -0.070819 -0.000000 -0.037321 0.084876 -0.000000
|
|
14 C 7 S 0.322799 -0.000000 0.068469 -0.324223 -0.000000
|
|
15 C 7 S -0.596390 -0.000000 3.800529 -1.900064 -0.000000
|
|
16 C 7 X 0.000000 0.525213 0.000000 0.000000 -0.692789
|
|
17 C 7 Y 0.398640 -0.000000 0.299359 -0.577897 -0.000000
|
|
18 C 7 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
19 C 7 X 0.000000 2.652753 0.000000 0.000000 5.026892
|
|
20 C 7 Y 4.595594 -0.000000 -3.782484 -1.742722 -0.000000
|
|
21 C 7 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
22 C 8 S -0.070819 -0.000000 0.037321 -0.084876 -0.000000
|
|
23 C 8 S 0.322799 -0.000000 -0.068469 0.324223 -0.000000
|
|
24 C 8 S -0.596390 -0.000000 -3.800529 1.900064 -0.000000
|
|
25 C 8 X 0.000000 0.525213 0.000000 0.000000 0.692789
|
|
26 C 8 Y -0.398640 -0.000000 0.299359 -0.577897 -0.000000
|
|
27 C 8 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
28 C 8 X 0.000000 2.652753 0.000000 0.000000 -5.026892
|
|
29 C 8 Y -4.595594 -0.000000 -3.782484 -1.742722 -0.000000
|
|
30 C 8 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
31 C 9 S 0.034679 -0.041817 -0.033370 -0.072122 -0.000290
|
|
32 C 9 S -0.161606 0.110154 0.114914 0.302636 0.033856
|
|
33 C 9 S 0.313159 3.477538 2.056824 0.960843 -0.110979
|
|
34 C 9 X -0.417174 0.413590 -0.009339 0.453954 -0.345997
|
|
35 C 9 Y 0.339219 -0.068638 0.535004 0.195545 0.619670
|
|
36 C 9 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
37 C 9 X -1.332020 -2.046150 -2.387941 2.374094 2.552473
|
|
38 C 9 Y -2.315283 -2.718735 1.204675 0.938071 -4.386926
|
|
39 C 9 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
40 C 10 S 0.034679 0.041817 -0.033370 -0.072122 0.000290
|
|
41 C 10 S -0.161606 -0.110154 0.114914 0.302636 -0.033856
|
|
42 C 10 S 0.313159 -3.477538 2.056824 0.960843 0.110979
|
|
43 C 10 X 0.417174 0.413590 0.009339 -0.453954 -0.345997
|
|
44 C 10 Y 0.339219 0.068638 0.535004 0.195545 -0.619670
|
|
45 C 10 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
46 C 10 X 1.332020 -2.046150 2.387941 -2.374094 2.552473
|
|
47 C 10 Y -2.315283 2.718735 1.204675 0.938071 4.386926
|
|
48 C 10 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
49 C 11 S 0.034679 -0.041817 0.033370 0.072122 0.000290
|
|
50 C 11 S -0.161606 0.110154 -0.114914 -0.302636 -0.033856
|
|
51 C 11 S 0.313159 3.477538 -2.056824 -0.960843 0.110979
|
|
52 C 11 X -0.417174 0.413590 0.009339 -0.453954 0.345997
|
|
53 C 11 Y -0.339219 0.068638 0.535004 0.195545 0.619670
|
|
54 C 11 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
55 C 11 X -1.332020 -2.046150 2.387941 -2.374094 -2.552473
|
|
56 C 11 Y 2.315283 2.718735 1.204675 0.938071 -4.386926
|
|
57 C 11 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
58 C 12 S 0.034679 0.041817 0.033370 0.072122 -0.000290
|
|
59 C 12 S -0.161606 -0.110154 -0.114914 -0.302636 0.033856
|
|
60 C 12 S 0.313159 -3.477538 -2.056824 -0.960843 -0.110979
|
|
61 C 12 X 0.417174 0.413590 -0.009339 0.453954 0.345997
|
|
62 C 12 Y -0.339219 -0.068638 0.535004 0.195545 -0.619670
|
|
63 C 12 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
64 C 12 X 1.332020 -2.046150 -2.387941 2.374094 -2.552473
|
|
65 C 12 Y 2.315283 -2.718735 1.204675 0.938071 4.386926
|
|
66 C 12 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
|
|
56 57 58 59 60
|
|
1.2186 1.2275 1.2448 1.2666 1.2779
|
|
AG B1G B2U AG B2U
|
|
1 H 1 S 0.433211 -0.000000 0.560022 0.487495 0.642090
|
|
2 H 1 S -0.759713 -0.000000 -1.570089 -1.377829 -2.109556
|
|
3 H 2 S 0.433211 -0.000000 -0.560022 0.487495 -0.642090
|
|
4 H 2 S -0.759713 -0.000000 1.570089 -1.377829 2.109556
|
|
5 H 3 S -0.083373 0.268639 -0.145513 0.491136 0.457070
|
|
6 H 3 S 0.015636 -0.295120 0.329517 -1.183413 -1.371460
|
|
7 H 4 S -0.083373 -0.268639 -0.145513 0.491136 0.457070
|
|
8 H 4 S 0.015636 0.295120 0.329517 -1.183413 -1.371460
|
|
9 H 5 S -0.083373 -0.268639 0.145513 0.491136 -0.457070
|
|
10 H 5 S 0.015636 0.295120 -0.329517 -1.183413 1.371460
|
|
11 H 6 S -0.083373 0.268639 0.145513 0.491136 -0.457070
|
|
12 H 6 S 0.015636 -0.295120 -0.329517 -1.183413 1.371460
|
|
13 C 7 S 0.023540 -0.000000 0.017268 0.010026 0.028712
|
|
14 C 7 S -1.256607 -0.000000 -0.780444 -0.193639 -0.195391
|
|
15 C 7 S 3.904777 -0.000000 3.907452 0.288432 0.567908
|
|
16 C 7 X -0.000000 0.161727 -0.000000 0.000000 0.000000
|
|
17 C 7 Y 0.375594 -0.000000 0.510371 0.234415 0.204468
|
|
18 C 7 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
19 C 7 X -0.000000 0.436053 -0.000000 0.000000 0.000000
|
|
20 C 7 Y 0.540551 -0.000000 -0.355689 -1.069737 -2.084169
|
|
21 C 7 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
22 C 8 S 0.023540 -0.000000 -0.017268 0.010026 -0.028712
|
|
23 C 8 S -1.256607 -0.000000 0.780444 -0.193639 0.195391
|
|
24 C 8 S 3.904777 -0.000000 -3.907452 0.288432 -0.567908
|
|
25 C 8 X -0.000000 -0.161727 -0.000000 0.000000 0.000000
|
|
26 C 8 Y -0.375594 -0.000000 0.510371 -0.234415 0.204468
|
|
27 C 8 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
28 C 8 X -0.000000 -0.436053 -0.000000 0.000000 0.000000
|
|
29 C 8 Y -0.540551 -0.000000 -0.355689 1.069737 -2.084169
|
|
30 C 8 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
31 C 9 S -0.008607 0.014268 0.001406 0.012167 0.016216
|
|
32 C 9 S 0.487425 -1.046066 0.583622 -0.606923 -0.490601
|
|
33 C 9 S -1.603085 3.369398 -3.094762 1.614037 2.347429
|
|
34 C 9 X -0.160552 0.189863 -0.269828 0.274000 0.285807
|
|
35 C 9 Y 0.058628 0.234685 -0.186472 0.119260 0.118911
|
|
36 C 9 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
37 C 9 X -0.563471 0.646518 -0.591141 -0.339920 -0.904330
|
|
38 C 9 Y 0.056306 0.519355 -0.206997 -0.266347 0.157007
|
|
39 C 9 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
40 C 10 S -0.008607 -0.014268 0.001406 0.012167 0.016216
|
|
41 C 10 S 0.487425 1.046066 0.583622 -0.606923 -0.490601
|
|
42 C 10 S -1.603085 -3.369398 -3.094762 1.614037 2.347429
|
|
43 C 10 X 0.160552 0.189863 0.269828 -0.274000 -0.285807
|
|
44 C 10 Y 0.058628 -0.234685 -0.186472 0.119260 0.118911
|
|
45 C 10 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
46 C 10 X 0.563471 0.646518 0.591141 0.339920 0.904330
|
|
47 C 10 Y 0.056306 -0.519355 -0.206997 -0.266347 0.157007
|
|
48 C 10 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
49 C 11 S -0.008607 -0.014268 -0.001406 0.012167 -0.016216
|
|
50 C 11 S 0.487425 1.046066 -0.583622 -0.606923 0.490601
|
|
51 C 11 S -1.603085 -3.369398 3.094762 1.614037 -2.347429
|
|
52 C 11 X -0.160552 -0.189863 0.269828 0.274000 -0.285807
|
|
53 C 11 Y -0.058628 0.234685 -0.186472 -0.119260 0.118911
|
|
54 C 11 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
55 C 11 X -0.563471 -0.646518 0.591141 -0.339920 0.904330
|
|
56 C 11 Y -0.056306 0.519355 -0.206997 0.266347 0.157007
|
|
57 C 11 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
58 C 12 S -0.008607 0.014268 -0.001406 0.012167 -0.016216
|
|
59 C 12 S 0.487425 -1.046066 -0.583622 -0.606923 0.490601
|
|
60 C 12 S -1.603085 3.369398 3.094762 1.614037 -2.347429
|
|
61 C 12 X 0.160552 -0.189863 -0.269828 -0.274000 0.285807
|
|
62 C 12 Y -0.058628 -0.234685 -0.186472 -0.119260 0.118911
|
|
63 C 12 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
64 C 12 X 0.563471 -0.646518 -0.591141 0.339920 -0.904330
|
|
65 C 12 Y -0.056306 -0.519355 -0.206997 0.266347 0.157007
|
|
66 C 12 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
|
|
61 62 63 64 65
|
|
1.2987 1.3473 1.3492 1.4562 1.4736
|
|
B3U B2U B3U AG B1G
|
|
1 H 1 S -0.000000 -0.319997 0.000000 -0.784080 0.000000
|
|
2 H 1 S -0.000000 -0.639768 0.000000 2.760403 0.000000
|
|
3 H 2 S -0.000000 0.319997 0.000000 -0.784080 0.000000
|
|
4 H 2 S -0.000000 0.639768 0.000000 2.760403 0.000000
|
|
5 H 3 S 0.642300 -0.166780 -0.360855 0.453038 -0.728336
|
|
6 H 3 S -2.149938 -0.310705 -0.308222 -1.517196 2.494216
|
|
7 H 4 S -0.642300 -0.166780 0.360855 0.453038 0.728336
|
|
8 H 4 S 2.149938 -0.310705 0.308222 -1.517196 -2.494216
|
|
9 H 5 S 0.642300 0.166780 -0.360855 0.453038 0.728336
|
|
10 H 5 S -2.149938 0.310705 -0.308222 -1.517196 -2.494216
|
|
11 H 6 S -0.642300 0.166780 0.360855 0.453038 -0.728336
|
|
12 H 6 S 2.149938 0.310705 0.308222 -1.517196 2.494216
|
|
13 C 7 S -0.000000 -0.020074 0.000000 -0.036458 0.000000
|
|
14 C 7 S -0.000000 -1.460863 0.000000 -0.751291 0.000000
|
|
15 C 7 S -0.000000 5.590765 0.000000 2.622428 0.000000
|
|
16 C 7 X -0.064686 0.000000 -0.061060 -0.000000 0.166465
|
|
17 C 7 Y -0.000000 0.046672 0.000000 -0.195175 0.000000
|
|
18 C 7 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
19 C 7 X 1.101497 0.000000 3.649920 -0.000000 -0.011005
|
|
20 C 7 Y -0.000000 -0.976587 0.000000 3.796904 0.000000
|
|
21 C 7 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
22 C 8 S -0.000000 0.020074 0.000000 -0.036458 0.000000
|
|
23 C 8 S -0.000000 1.460863 0.000000 -0.751291 0.000000
|
|
24 C 8 S -0.000000 -5.590765 0.000000 2.622428 0.000000
|
|
25 C 8 X -0.064686 0.000000 -0.061060 -0.000000 -0.166465
|
|
26 C 8 Y -0.000000 0.046672 0.000000 0.195175 0.000000
|
|
27 C 8 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
28 C 8 X 1.101497 0.000000 3.649920 -0.000000 0.011005
|
|
29 C 8 Y -0.000000 -0.976587 0.000000 -3.796904 0.000000
|
|
30 C 8 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
31 C 9 S 0.026132 -0.011801 -0.021514 0.019681 -0.034241
|
|
32 C 9 S -0.557019 -0.692637 -1.184895 0.326235 -0.582454
|
|
33 C 9 S 2.259022 2.645846 4.531615 -1.187760 2.092457
|
|
34 C 9 X 0.253694 0.041608 -0.014842 0.035227 -0.207232
|
|
35 C 9 Y 0.185887 -0.043983 0.029412 0.192112 -0.018661
|
|
36 C 9 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
37 C 9 X -1.246821 -2.077158 0.320783 -1.684703 2.912541
|
|
38 C 9 Y -1.355671 2.545284 -1.924051 -1.012325 1.594804
|
|
39 C 9 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
40 C 10 S -0.026132 -0.011801 0.021514 0.019681 0.034241
|
|
41 C 10 S 0.557019 -0.692637 1.184895 0.326235 0.582454
|
|
42 C 10 S -2.259022 2.645846 -4.531615 -1.187760 -2.092457
|
|
43 C 10 X 0.253694 -0.041608 -0.014842 -0.035227 -0.207232
|
|
44 C 10 Y -0.185887 -0.043983 -0.029412 0.192112 0.018661
|
|
45 C 10 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
46 C 10 X -1.246821 2.077158 0.320783 1.684703 2.912541
|
|
47 C 10 Y 1.355671 2.545284 1.924051 -1.012325 -1.594804
|
|
48 C 10 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
49 C 11 S 0.026132 0.011801 -0.021514 0.019681 0.034241
|
|
50 C 11 S -0.557019 0.692637 -1.184895 0.326235 0.582454
|
|
51 C 11 S 2.259022 -2.645846 4.531615 -1.187760 -2.092457
|
|
52 C 11 X 0.253694 -0.041608 -0.014842 0.035227 0.207232
|
|
53 C 11 Y -0.185887 -0.043983 -0.029412 -0.192112 -0.018661
|
|
54 C 11 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
55 C 11 X -1.246821 2.077158 0.320783 -1.684703 -2.912541
|
|
56 C 11 Y 1.355671 2.545284 1.924051 1.012325 1.594804
|
|
57 C 11 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
58 C 12 S -0.026132 0.011801 0.021514 0.019681 -0.034241
|
|
59 C 12 S 0.557019 0.692637 1.184895 0.326235 -0.582454
|
|
60 C 12 S -2.259022 -2.645846 -4.531615 -1.187760 2.092457
|
|
61 C 12 X 0.253694 0.041608 -0.014842 -0.035227 0.207232
|
|
62 C 12 Y 0.185887 -0.043983 0.029412 -0.192112 0.018661
|
|
63 C 12 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
64 C 12 X -1.246821 -2.077158 0.320783 1.684703 -2.912541
|
|
65 C 12 Y -1.355671 2.545284 -1.924051 1.012325 -1.594804
|
|
66 C 12 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
|
|
66
|
|
1.8158
|
|
B2U
|
|
1 H 1 S -0.591460
|
|
2 H 1 S 2.257531
|
|
3 H 2 S 0.591460
|
|
4 H 2 S -2.257531
|
|
5 H 3 S 0.624565
|
|
6 H 3 S -2.321176
|
|
7 H 4 S 0.624565
|
|
8 H 4 S -2.321176
|
|
9 H 5 S -0.624565
|
|
10 H 5 S 2.321176
|
|
11 H 6 S -0.624565
|
|
12 H 6 S 2.321176
|
|
13 C 7 S -0.032241
|
|
14 C 7 S -0.805616
|
|
15 C 7 S 5.310096
|
|
16 C 7 X 0.000000
|
|
17 C 7 Y -0.024536
|
|
18 C 7 Z 0.000000
|
|
19 C 7 X 0.000000
|
|
20 C 7 Y 4.242111
|
|
21 C 7 Z 0.000000
|
|
22 C 8 S 0.032241
|
|
23 C 8 S 0.805616
|
|
24 C 8 S -5.310096
|
|
25 C 8 X 0.000000
|
|
26 C 8 Y -0.024536
|
|
27 C 8 Z 0.000000
|
|
28 C 8 X 0.000000
|
|
29 C 8 Y 4.242111
|
|
30 C 8 Z 0.000000
|
|
31 C 9 S 0.034031
|
|
32 C 9 S 0.799713
|
|
33 C 9 S -5.302759
|
|
34 C 9 X 0.030035
|
|
35 C 9 Y 0.014365
|
|
36 C 9 Z 0.000000
|
|
37 C 9 X -3.703886
|
|
38 C 9 Y -2.148692
|
|
39 C 9 Z 0.000000
|
|
40 C 10 S 0.034031
|
|
41 C 10 S 0.799713
|
|
42 C 10 S -5.302759
|
|
43 C 10 X -0.030035
|
|
44 C 10 Y 0.014365
|
|
45 C 10 Z 0.000000
|
|
46 C 10 X 3.703886
|
|
47 C 10 Y -2.148692
|
|
48 C 10 Z 0.000000
|
|
49 C 11 S -0.034031
|
|
50 C 11 S -0.799713
|
|
51 C 11 S 5.302759
|
|
52 C 11 X -0.030035
|
|
53 C 11 Y 0.014365
|
|
54 C 11 Z 0.000000
|
|
55 C 11 X 3.703886
|
|
56 C 11 Y -2.148692
|
|
57 C 11 Z 0.000000
|
|
58 C 12 S -0.034031
|
|
59 C 12 S -0.799713
|
|
60 C 12 S 5.302759
|
|
61 C 12 X 0.030035
|
|
62 C 12 Y 0.014365
|
|
63 C 12 Z 0.000000
|
|
64 C 12 X -3.703886
|
|
65 C 12 Y -2.148692
|
|
66 C 12 Z 0.000000
|
|
.....DONE WITH MCSCF ITERATIONS.....
|
|
STEP CPU TIME = 5.02 TOTAL CPU TIME = 5.6 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 5.6 SECONDS, CPU UTILIZATION IS 99.82%
|
|
|
|
----------------------------------------------------------------
|
|
PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|
----------------------------------------------------------------
|
|
|
|
-----------------
|
|
ENERGY COMPONENTS
|
|
-----------------
|
|
|
|
WAVEFUNCTION NORMALIZATION = 1.0000000000
|
|
|
|
ONE ELECTRON ENERGY = -708.4831936208
|
|
TWO ELECTRON ENERGY = 275.5541542586
|
|
NUCLEAR REPULSION ENERGY = 203.3666037608
|
|
------------------
|
|
TOTAL ENERGY = -229.5624356014
|
|
|
|
ELECTRON-ELECTRON POTENTIAL ENERGY = 275.5541542586
|
|
NUCLEUS-ELECTRON POTENTIAL ENERGY = -940.1665835228
|
|
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 203.3666037608
|
|
------------------
|
|
TOTAL POTENTIAL ENERGY = -461.2458255034
|
|
TOTAL KINETIC ENERGY = 231.6833899020
|
|
VIRIAL RATIO (V/T) = 1.9908454624
|
|
|
|
---------------------------------------
|
|
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 -0.000049 -0.000047 0.000000 0.000004 0.000000
|
|
2 -0.000049 -0.000047 0.000000 0.000004 0.000000
|
|
3 -0.000003 0.000003 -0.000048 -0.000024 -0.000032
|
|
4 -0.000003 0.000003 -0.000048 -0.000024 -0.000032
|
|
5 -0.000003 0.000003 -0.000048 -0.000024 -0.000032
|
|
6 -0.000003 0.000003 -0.000048 -0.000024 -0.000032
|
|
7 0.993445 0.991869 0.000023 0.008135 0.000051
|
|
8 0.993445 0.991869 0.000023 0.008135 0.000051
|
|
9 0.003304 0.004086 0.500036 0.495955 0.500007
|
|
10 0.003304 0.004086 0.500036 0.495955 0.500007
|
|
11 0.003304 0.004086 0.500036 0.495955 0.500007
|
|
12 0.003304 0.004086 0.500036 0.495955 0.500007
|
|
|
|
6 7 8 9 10
|
|
|
|
2.000000 2.000000 2.000000 2.000000 2.000000
|
|
|
|
1 -0.000004 0.003498 0.000000 0.028696 0.000000
|
|
2 -0.000004 0.003498 0.000000 0.028696 0.000000
|
|
3 -0.000011 0.003889 0.018690 0.004323 0.039458
|
|
4 -0.000011 0.003889 0.018690 0.004323 0.039458
|
|
5 -0.000011 0.003889 0.018690 0.004323 0.039458
|
|
6 -0.000011 0.003889 0.018690 0.004323 0.039458
|
|
7 0.006478 0.326121 0.023800 0.650429 0.309739
|
|
8 0.006478 0.326121 0.023800 0.650429 0.309739
|
|
9 0.496774 0.331302 0.469410 0.156114 0.305672
|
|
10 0.496774 0.331302 0.469410 0.156114 0.305672
|
|
11 0.496774 0.331302 0.469410 0.156114 0.305672
|
|
12 0.496774 0.331302 0.469410 0.156114 0.305672
|
|
|
|
11 12 13 14 15
|
|
|
|
2.000000 2.000000 2.000000 2.000000 2.000000
|
|
|
|
1 0.067048 0.103402 0.000000 0.022577 0.289814
|
|
2 0.067048 0.103402 0.000000 0.022577 0.289814
|
|
3 0.026048 0.075851 0.046715 0.182603 0.002912
|
|
4 0.026048 0.075851 0.046715 0.182603 0.002912
|
|
5 0.026048 0.075851 0.046715 0.182603 0.002912
|
|
6 0.026048 0.075851 0.046715 0.182603 0.002912
|
|
7 0.362060 0.284234 0.312229 0.072499 0.543980
|
|
8 0.362060 0.284234 0.312229 0.072499 0.543980
|
|
9 0.259398 0.230330 0.297170 0.269859 0.080191
|
|
10 0.259398 0.230330 0.297170 0.269859 0.080191
|
|
11 0.259398 0.230330 0.297170 0.269859 0.080191
|
|
12 0.259398 0.230330 0.297170 0.269859 0.080191
|
|
|
|
16 17 18 19 20
|
|
|
|
2.000000 2.000000 2.000000 1.951643 1.884549
|
|
|
|
1 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 0.094857 0.147687 -0.022392 0.000000 0.000000
|
|
4 0.094857 0.147687 -0.022392 0.000000 0.000000
|
|
5 0.094857 0.147687 -0.022392 0.000000 0.000000
|
|
6 0.094857 0.147687 -0.022392 0.000000 0.000000
|
|
7 0.093005 0.226674 0.545231 0.322973 0.000000
|
|
8 0.093005 0.226674 0.545231 0.322973 0.000000
|
|
9 0.358640 0.238976 0.249777 0.326424 0.471137
|
|
10 0.358640 0.238976 0.249777 0.326424 0.471137
|
|
11 0.358640 0.238976 0.249777 0.326424 0.471137
|
|
12 0.358640 0.238976 0.249777 0.326424 0.471137
|
|
|
|
21 22 23 24
|
|
|
|
1.882221 0.118966 0.116509 0.046111
|
|
|
|
1 0.000000 0.000000 0.000000 0.000000
|
|
2 0.000000 0.000000 0.000000 0.000000
|
|
3 0.000000 0.000000 0.000000 0.000000
|
|
4 0.000000 0.000000 0.000000 0.000000
|
|
5 0.000000 0.000000 0.000000 0.000000
|
|
6 0.000000 0.000000 0.000000 0.000000
|
|
7 0.633641 0.039753 0.000000 0.007597
|
|
8 0.633641 0.039753 0.000000 0.007597
|
|
9 0.153735 0.009865 0.029127 0.007729
|
|
10 0.153735 0.009865 0.029127 0.007729
|
|
11 0.153735 0.009865 0.029127 0.007729
|
|
12 0.153735 0.009865 0.029127 0.007729
|
|
WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
|
|
IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
|
|
THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION.
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 H 1 S 0.40447 0.37410
|
|
2 H 1 S 0.11047 0.25942
|
|
3 H 2 S 0.40447 0.37410
|
|
4 H 2 S 0.11047 0.25942
|
|
5 H 3 S 0.47041 0.45495
|
|
6 H 3 S 0.15011 0.33303
|
|
7 H 4 S 0.47041 0.45495
|
|
8 H 4 S 0.15011 0.33303
|
|
9 H 5 S 0.47041 0.45495
|
|
10 H 5 S 0.15011 0.33303
|
|
11 H 6 S 0.47041 0.45495
|
|
12 H 6 S 0.15011 0.33303
|
|
13 C 7 S 1.99951 1.99026
|
|
14 C 7 S 0.76343 0.60469
|
|
15 C 7 S 0.58292 0.36248
|
|
16 C 7 X 0.97077 0.89199
|
|
17 C 7 Y 0.77676 0.69104
|
|
18 C 7 Z 0.78196 0.70458
|
|
19 C 7 X 0.53998 0.45621
|
|
20 C 7 Y 0.11664 0.23357
|
|
21 C 7 Z 0.22201 0.29766
|
|
22 C 8 S 1.99951 1.99026
|
|
23 C 8 S 0.76343 0.60469
|
|
24 C 8 S 0.58292 0.36248
|
|
25 C 8 X 0.97077 0.89199
|
|
26 C 8 Y 0.77676 0.69104
|
|
27 C 8 Z 0.78196 0.70458
|
|
28 C 8 X 0.53998 0.45621
|
|
29 C 8 Y 0.11664 0.23357
|
|
30 C 8 Z 0.22201 0.29766
|
|
31 C 9 S 1.99964 1.99160
|
|
32 C 9 S 0.81344 0.77170
|
|
33 C 9 S 0.43612 0.43235
|
|
34 C 9 X 1.00459 0.90411
|
|
35 C 9 Y 0.63060 0.57666
|
|
36 C 9 Z 0.77897 0.70151
|
|
37 C 9 X 0.19023 0.25931
|
|
38 C 9 Y 0.17239 0.34440
|
|
39 C 9 Z 0.21904 0.29737
|
|
40 C 10 S 1.99964 1.99160
|
|
41 C 10 S 0.81344 0.77170
|
|
42 C 10 S 0.43612 0.43235
|
|
43 C 10 X 1.00459 0.90411
|
|
44 C 10 Y 0.63060 0.57666
|
|
45 C 10 Z 0.77897 0.70151
|
|
46 C 10 X 0.19023 0.25931
|
|
47 C 10 Y 0.17239 0.34440
|
|
48 C 10 Z 0.21904 0.29737
|
|
49 C 11 S 1.99964 1.99160
|
|
50 C 11 S 0.81344 0.77170
|
|
51 C 11 S 0.43612 0.43235
|
|
52 C 11 X 1.00459 0.90411
|
|
53 C 11 Y 0.63060 0.57666
|
|
54 C 11 Z 0.77897 0.70151
|
|
55 C 11 X 0.19023 0.25931
|
|
56 C 11 Y 0.17239 0.34440
|
|
57 C 11 Z 0.21904 0.29737
|
|
58 C 12 S 1.99964 1.99160
|
|
59 C 12 S 0.81344 0.77170
|
|
60 C 12 S 0.43612 0.43235
|
|
61 C 12 X 1.00459 0.90411
|
|
62 C 12 Y 0.63060 0.57666
|
|
63 C 12 Z 0.77897 0.70151
|
|
64 C 12 X 0.19023 0.25931
|
|
65 C 12 Y 0.17239 0.34440
|
|
66 C 12 Z 0.21904 0.29737
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 0.2613295
|
|
2 -0.0000178 0.2613295
|
|
3 0.0006716 0.0000288 0.3773985
|
|
4 0.0006716 0.0000288 -0.0001301 0.3773985
|
|
5 0.0000288 0.0006716 -0.0082644 0.0000052 0.3773985
|
|
6 0.0000288 0.0006716 0.0000052 -0.0082644 -0.0001301
|
|
7 0.2745495 0.0006795 -0.0847226 -0.0847226 0.0152609
|
|
8 0.0006795 0.2745495 0.0152609 0.0152609 -0.0847226
|
|
9 -0.0158076 0.0043068 0.4571207 -0.0137336 -0.1350236
|
|
10 -0.0158076 0.0043068 -0.0137336 0.4571207 0.0119150
|
|
11 0.0043068 -0.0158076 -0.1350236 0.0119150 0.4571207
|
|
12 0.0043068 -0.0158076 0.0119150 -0.1350236 -0.0137336
|
|
|
|
6 7 8 9 10
|
|
|
|
6 0.3773985
|
|
7 0.0152609 7.1122702
|
|
8 -0.0847226 -0.4215582 7.1122702
|
|
9 0.0119150 -1.0576349 1.0211098 14.6147532
|
|
10 -0.1350236 -1.0576349 1.0211098 -4.3262587 14.6147532
|
|
11 -0.0137336 1.0211098 -1.0576349 -7.9347040 3.6189770
|
|
12 0.4571207 1.0211098 -1.0576349 3.6189770 -7.9347040
|
|
|
|
11 12
|
|
|
|
11 14.6147532
|
|
12 -4.3262587 14.6147532
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 H 0.514940 0.485060 0.633521 0.366479
|
|
2 H 0.514940 0.485060 0.633521 0.366479
|
|
3 H 0.620526 0.379474 0.787986 0.212014
|
|
4 H 0.620526 0.379474 0.787986 0.212014
|
|
5 H 0.620526 0.379474 0.787986 0.212014
|
|
6 H 0.620526 0.379474 0.787986 0.212014
|
|
7 C 6.753967 -0.753967 6.232502 -0.232502
|
|
8 C 6.753967 -0.753967 6.232502 -0.232502
|
|
9 C 6.245020 -0.245020 6.279003 -0.279003
|
|
10 C 6.245020 -0.245020 6.279003 -0.279003
|
|
11 C 6.245020 -0.245020 6.279003 -0.279003
|
|
12 C 6.245020 -0.245020 6.279003 -0.279003
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 H 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.51
|
|
2 H 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.51
|
|
3 H 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.62
|
|
4 H 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.62
|
|
5 H 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.62
|
|
6 H 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.62
|
|
7 C 3.35 3.41 0.00 0.00 0.00 0.00 0.00 6.75
|
|
8 C 3.35 3.41 0.00 0.00 0.00 0.00 0.00 6.75
|
|
9 C 3.25 3.00 0.00 0.00 0.00 0.00 0.00 6.25
|
|
10 C 3.25 3.00 0.00 0.00 0.00 0.00 0.00 6.25
|
|
11 C 3.25 3.00 0.00 0.00 0.00 0.00 0.00 6.25
|
|
12 C 3.25 3.00 0.00 0.00 0.00 0.00 0.00 6.25
|
|
|
|
---------------------
|
|
ELECTROSTATIC MOMENTS
|
|
---------------------
|
|
|
|
POINT 1 X Y Z (BOHR) CHARGE
|
|
-0.000000 0.000000 0.000000 0.00 (A.U.)
|
|
DX DY DZ /D/ (DEBYE)
|
|
0.000000 0.000000 0.000000 0.000000
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.6 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 5.6 SECONDS, CPU UTILIZATION IS 99.65%
|
|
3584138 WORDS OF DYNAMIC MEMORY USED
|
|
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jan 21 17:07:37 2019
|
|
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
|
|
|
|
----------------------------------------
|
|
CPU timing information for all processes
|
|
========================================
|
|
0: 5.563 + 0.65 = 5.629
|
|
----------------------------------------
|
|
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
|
|
ddikick.x: exited gracefully.
|
|
unset echo
|
|
----- accounting info -----
|
|
Files used on the master node salinger were:
|
|
-rw-rw-r--. 1 cbennett cbennett 376 Jan 21 17:07 /home/cbennett/Scratch/gamess/aldet6.F05
|
|
-rw-rw-r--. 1 cbennett cbennett 4140368 Jan 21 17:07 /home/cbennett/Scratch/gamess/aldet6.F08
|
|
-rw-rw-r--. 1 cbennett cbennett 1637840 Jan 21 17:07 /home/cbennett/Scratch/gamess/aldet6.F09
|
|
-rw-rw-r--. 1 cbennett cbennett 1963200 Jan 21 17:07 /home/cbennett/Scratch/gamess/aldet6.F10
|
|
-rw-rw-r--. 1 cbennett cbennett 864 Jan 21 17:07 /home/cbennett/Scratch/gamess/aldet6.F12
|
|
-rw-rw-r--. 1 cbennett cbennett 182424 Jan 21 17:07 /home/cbennett/Scratch/gamess/aldet6.F15
|
|
-rw-rw-r--. 1 cbennett cbennett 128872 Jan 21 17:07 /home/cbennett/Scratch/gamess/aldet6.F16
|
|
ls: No match.
|
|
ls: No match.
|
|
ls: No match.
|
|
Mon Jan 21 17:07:40 EST 2019
|
|
0.148u 0.036s 0:08.85 1.9% 0+0k 0+16io 0pf+0w
|