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----- GAMESS execution script 'rungms' -----
This job is running on host d12chas537.crc.nd.edu
under operating system Linux at Sun Oct 6 20:48:29 EDT 2019
SGE has assigned the following compute nodes to this run:
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/sda2 1949705068 64315972 1885389096 4% /
GAMESS temporary binary files will be written to /tmp/474045.1.debug
GAMESS supplementary output files will be written to /afs/crc.nd.edu/user/w/wschnei1/scr
Copying input file vib-sym.inp to your run's scratch directory...
reading your own /afs/crc.nd.edu/user/w/wschnei1/.gmsrc
Distributed Data Interface kickoff program.
Initiating 1 compute processes on 1 nodes to run the following command:
/afs/crc.nd.edu/x86_64_linux/g/gamess/nov-2017/gamess/gamess.00.x vib-sym
******************************************************
* GAMESS VERSION = 11 NOV 2017 (R3) *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
**************** 64 BIT INTEL VERSION ****************
SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
CONTRIBUTIONS TO THE CODE:
IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
BRETT BODE, 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 Sun Oct 6 20:48:29 2019
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL SCFTYP=RHF DFTTYP=PBE RUNTYP=HESSIAN COORD=ZMT NZVAR=18 ISPHER=1 $END
INPUT CARD> $FORCE METHOD=SEMINUM $END
INPUT CARD> $BASIS GBASIS=PCseg-0 $END
INPUT CARD> $DATA
INPUT CARD>FCH2CH2F eclipsed TS
INPUT CARD>CS
INPUT CARD>
INPUT CARD> C
INPUT CARD> C 1 1.5738348
INPUT CARD> F 2 1.4354089 1 108.6989571
INPUT CARD> H 2 1.1081347 1 111.1119623 3 119.1947424 0
INPUT CARD> H 2 1.1081347 1 111.1119623 3 -119.1947424 0
INPUT CARD> F 1 1.4342516 2 108.5968010 3 0.0000000 0
INPUT CARD> H 1 1.1080827 2 111.0914608 6 119.1869591 0
INPUT CARD> H 1 1.1080827 2 111.0914608 6 -119.1869591 0
INPUT CARD> $END
1000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=PCSEG-0 IGAUSS= 0 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
FCH2CH2F eclipsed TS
THE POINT GROUP OF THE MOLECULE IS CS
THE ORDER OF THE PRINCIPAL AXIS IS 0
YOUR FULLY SUBSTITUTED Z-MATRIX IS
C
C 1 1.5738348
F 2 1.4354089 1 108.6990
H 2 1.1081347 1 111.1120 3 119.1947 0
H 2 1.1081347 1 111.1120 3 -119.1947 0
F 1 1.4342516 2 108.5968 3 0.0000 0
H 1 1.1080827 2 111.0915 6 119.1870 0
H 1 1.1080827 2 111.0915 6 -119.1870 0
THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
IXX= 37.240 IYY= 82.777 IZZ= 113.451
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 -1.4897750391 -1.4190121402 0.0000000000
C 6.0 1.4843404639 -1.4214741160 0.0000000000
F 9.0 2.3560925052 1.1471567788 0.0000000000
H 1.0 2.2378181359 -2.3749820955 -1.7053524664
H 1.0 2.2378181359 -2.3749820955 1.7053524664
F 9.0 -2.3519938220 1.1505277708 0.0000000000
H 1.0 -2.2440957740 -2.3711271356 1.7056373668
H 1.0 -2.2440957740 -2.3711271356 -1.7056373668
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 F 4 H 5 H
1 C 0.0000000 1.5738348 * 2.4466034 * 2.2273935 * 2.2273935 *
2 C 1.5738348 * 0.0000000 1.4354089 * 1.1081347 * 1.1081347 *
3 F 2.4466034 * 1.4354089 * 0.0000000 2.0717596 * 2.0717596 *
4 H 2.2273935 * 1.1081347 * 2.0717596 * 0.0000000 1.8048675 *
5 H 2.2273935 * 1.1081347 * 2.0717596 * 1.8048675 * 0.0000000
6 F 1.4342516 * 2.4441261 * 2.4914128 * 3.1928216 3.1928216
7 H 1.1080827 * 2.2270930 * 3.1948133 2.9804670 * 2.3717278 *
8 H 1.1080827 * 2.2270930 * 3.1948133 2.3717278 * 2.9804670 *
6 F 7 H 8 H
1 C 1.4342516 * 1.1080827 * 1.1080827 *
2 C 2.4441261 * 2.2270930 * 2.2270930 *
3 F 2.4914128 * 3.1948133 3.1948133
4 H 3.1928216 2.9804670 * 2.3717278 *
5 H 3.1928216 2.3717278 * 2.9804670 *
6 F 0.0000000 2.0714362 * 2.0714362 *
7 H 2.0714362 * 0.0000000 1.8051690 *
8 H 2.0714362 * 1.8051690 * 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)
C
1 S 1 471.5250000 0.018365741272
1 S 2 71.1900000 0.127245821015
1 S 3 15.8860000 0.440412776421
1 S 4 4.1646900 0.553280001111
2 S 5 0.4425810 1.000000000000
3 S 6 0.1428360 1.000000000000
4 P 7 4.4121100 0.213746653399
4 P 8 0.8798600 0.879956252208
5 P 9 0.1929920 1.000000000000
C
6 S 10 471.5250000 0.018365741272
6 S 11 71.1900000 0.127245821015
6 S 12 15.8860000 0.440412776421
6 S 13 4.1646900 0.553280001111
7 S 14 0.4425810 1.000000000000
8 S 15 0.1428360 1.000000000000
9 P 16 4.4121100 0.213746653399
9 P 17 0.8798600 0.879956252208
10 P 18 0.1929920 1.000000000000
F
11 S 19 1106.0400000 0.017695356391
11 S 20 166.9030000 0.123797950743
11 S 21 37.4603000 0.437934495315
11 S 22 9.9899200 0.556305561791
12 S 23 1.1379200 1.000000000000
13 S 24 0.3490830 1.000000000000
14 P 25 10.7104000 0.232618932285
14 P 26 2.1985200 0.865223996240
15 P 27 0.4576870 1.000000000000
H
18 S 28 4.3447300 0.167654352461
18 S 29 0.6604870 0.896889788192
19 S 30 0.1366870 1.000000000000
F
20 S 31 1106.0400000 0.017695356391
20 S 32 166.9030000 0.123797950743
20 S 33 37.4603000 0.437934495315
20 S 34 9.9899200 0.556305561791
21 S 35 1.1379200 1.000000000000
22 S 36 0.3490830 1.000000000000
23 P 37 10.7104000 0.232618932285
23 P 38 2.1985200 0.865223996240
24 P 39 0.4576870 1.000000000000
H
27 S 40 4.3447300 0.167654352461
27 S 41 0.6604870 0.896889788192
28 S 42 0.1366870 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 28
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 44
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 = 34
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 17
NUMBER OF OCCUPIED ORBITALS (BETA ) = 17
TOTAL NUMBER OF ATOMS = 8
THE NUCLEAR REPULSION ENERGY IS 126.2232482140
LEBEDEV GRID-BASED DFT OPTIONS
------------------------------
DFTTYP=PBE
NRAD = 96 NLEB = 302
NRAD0 = 96 NLEB0 = 302
SWOFF = 5.00E-03 (PURE SCF -> DFT)
SWITCH= 3.00E-04 (COARSE -> TIGHT GRID)
THRESH= 0.00E+00 GTHRE= 1.00E+00
GRIMME'S EMPIRICAL DISPERSION CORRECTION= F
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=HESSIAN EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
DFTTYP=PBE TDDFT =NONE
MULT = 1 ICHARG= 0 NZVAR = 18 COORD =ZMT
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= 1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 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
EXTRAPOLATION IN EFFECT
DIIS IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 44 2 1
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0
CUTOFF = 1.0E-09 MPTRAN = 0
DIRTRF = F AOINTS =DUP
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
------------------------------------------
THE POINT GROUP IS CS , NAXIS= 0, ORDER= 2
------------------------------------------
-- 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 44
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A' = 32 A'' = 12
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
---------------------------------
HESSIAN MATRIX CONTROL PARAMETERS
---------------------------------
METHOD=SEMINUM NVIB = 2 VIBSIZ= 0.01000
RDHESS= F PURIFY= F PRTIFC= F
VIBANL= T DECOMP= F PROJCT= F
SCLFAC= 1.00000 PRTSCN= F NPRT = 0
PULCOR= F NPUN = 0 REDOVB= T
HSSTYP=GENERAL
THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES:
298.15000
* * * EFFICIENCY NOTE * * *
THIS CALCULATION CAN BE RUN WITH DIFFERENTIATION METHOD=ANALYTIC
THIS MIGHT BE MORE ACCURATE AND/OR FASTER THAN YOUR CHOICE,
BUT THE REQUESTED CALCULATION METHOD=SEMINUM IS PROCEEDING.
--- ENCODED Z MATRIX ---
COORD TYPE I J K L M N
1 1 2 1
2 1 3 2
3 2 3 2 1
4 1 5 2
5 2 5 2 1
6 3 5 2 1 3
7 1 4 2
8 2 4 2 1
9 3 4 2 1 3
10 1 6 1
11 2 6 1 2
12 3 6 1 2 3
13 1 8 1
14 2 8 1 2
15 3 8 1 2 6
16 1 7 1
17 2 7 1 2
18 3 7 1 2 6
THE DETERMINANT OF THE G MATRIX IS 10**( -12)
--------------------
INTERNAL COORDINATES
--------------------
- - ATOMS - - COORDINATE COORDINATE
NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG)
----------------------------------------------------------------
1 STRETCH 2 1 2.9741165 1.5738348
2 STRETCH 3 2 2.7125295 1.4354089
3 BEND 3 2 1 1.8971547 108.6989571
4 STRETCH 5 2 2.0940709 1.1081347
5 BEND 5 2 1 1.9392696 111.1119623
6 TORSION 5 2 1 3 2.0803407 119.1947424
7 STRETCH 4 2 2.0940709 1.1081347
8 BEND 4 2 1 1.9392696 111.1119623
9 TORSION 4 2 1 3 -2.0803407 -119.1947424
10 STRETCH 6 1 2.7103425 1.4342516
11 BEND 6 1 2 1.8953717 108.5968010
12 TORSION 6 1 2 3 0.0000000 0.0000000
13 STRETCH 8 1 2.0939727 1.1080827
14 BEND 8 1 2 1.9389118 111.0914608
15 TORSION 8 1 2 6 2.0802049 119.1869591
16 STRETCH 7 1 2.0939727 1.1080827
17 BEND 7 1 2 1.9389118 111.0914608
18 TORSION 7 1 2 6 -2.0802049 -119.1869591
1 ATOM 0
-------------------
COORD 0 NUCLEAR COORDINATES
-------------------
VIB 0
ATOM X Y Z
1 C -1.489775 -1.419012 0.000000
2 C 1.484340 -1.421474 0.000000
3 F 2.356093 1.147157 0.000000
4 H 2.237818 -2.374982 -1.705352
5 H 2.237818 -2.374982 1.705352
6 F -2.351994 1.150528 0.000000
7 H -2.244096 -2.371127 1.705637
8 H -2.244096 -2.371127 -1.705637
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 75.00%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 22304 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
17 ORBITALS ARE OCCUPIED ( 4 CORE ORBITALS).
5=A' 6=A' 7=A' 8=A' 9=A'' 10=A' 11=A''
12=A' 13=A' 14=A' 15=A'' 16=A'' 17=A' 18=A'
19=A' 20=A'' 21=A' 22=A'' 23=A' 24=A' 25=A'
26=A' 27=A'
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 66.67%
----------------------
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 89762 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 981 INTEGRALS, T= 0.01
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 502
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 926
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 1493
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3698
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7400
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 9032
II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC =11295
II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC =14112
II,JST,KST,LST = 15 1 1 1 NREC = 2 INTLOC = 8118
II,JST,KST,LST = 16 1 1 1 NREC = 3 INTLOC = 6583
II,JST,KST,LST = 17 1 1 1 NREC = 3 INTLOC = 6583
II,JST,KST,LST = 18 1 1 1 NREC = 3 INTLOC = 6583
II,JST,KST,LST = 19 1 1 1 NREC = 4 INTLOC = 2887
II,JST,KST,LST = 20 1 1 1 NREC = 5 INTLOC = 1915
II,JST,KST,LST = 21 1 1 1 NREC = 5 INTLOC = 7380
II,JST,KST,LST = 22 1 1 1 NREC = 6 INTLOC = 692
II,JST,KST,LST = 23 1 1 1 NREC = 6 INTLOC =11435
II,JST,KST,LST = 24 1 1 1 NREC = 8 INTLOC = 8084
II,JST,KST,LST = 25 1 1 1 NREC = 11 INTLOC = 5505
II,JST,KST,LST = 26 1 1 1 NREC = 11 INTLOC = 5505
II,JST,KST,LST = 27 1 1 1 NREC = 11 INTLOC = 5505
II,JST,KST,LST = 28 1 1 1 NREC = 13 INTLOC = 5519
SCHWARZ INEQUALITY TEST SKIPPED 5757 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 224348
15 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 85.71%
--------------------------
R-PBE SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 126.2232482140
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F
DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
MEMORY REQUIRED FOR RHF ITERS= 330938 WORDS.
EXCHANGE FUNCTIONAL =PBE
CORRELATION FUNCTIONAL=PBE
DFT THRESHOLD =.431E-08
FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS:
SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1366870000 OF TYPE -S-
ON ATOM NUMBER 4 HAS RADIAL NORMALIZATION= 1.000000
LARGEST GAUSSIAN PRIMITIVE EXPONENT= 1106.0400000000 OF TYPE -S-
ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000
DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0 -275.5428121663 -275.5428121663 0.293640141 0.648058100
* * * INITIATING DIIS PROCEDURE * * *
2 1 0 -276.0511663781 -0.5083542118 0.068093165 0.108944067
3 2 0 -276.0767730275 -0.0256066494 0.026758935 0.054460393
4 3 0 -276.0820698380 -0.0052968105 0.009113498 0.011444041
5 4 0 -276.0824862091 -0.0004163711 0.000633354 0.001279937
CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON.
* * * INITIATING DIIS PROCEDURE * * *
6 5 0 -277.1662717177 -1.0837855086 0.122437348 0.102882019
7 6 0 -277.1715903379 -0.0053186201 0.076753912 0.078031427
8 7 0 -277.1791575265 -0.0075671886 0.025997370 0.066178966
9 8 0 -277.1914543457 -0.0122968192 0.006321448 0.010434555
10 9 0 -277.1916609364 -0.0002065906 0.001359334 0.002405441
11 10 0 -277.1916779789 -0.0000170425 0.000117832 0.000154091
12 11 0 -277.1916781044 -0.0000001255 0.000022438 0.000026927
13 12 0 -277.1916781062 -0.0000000018 0.000009605 0.000017575
14 13 0 -277.1916781069 -0.0000000007 0.000000332 0.000000491
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 3.8 SECONDS ( 0.3 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE ENERGY IS -277.1916781069 AFTER 14 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -32.7946400824
TOTAL ELECTRON NUMBER = 34.0002181473
------------
EIGENVECTORS
------------
1 2 3 4 5
-24.2296 -24.2293 -9.9812 -9.9809 -1.0714
A' A' A' A' A'
1 C 1 S 0.000079 0.000102 0.759390 0.626216 -0.064617
2 C 1 S -0.003033 -0.000613 0.047308 0.035572 0.114367
3 C 1 S 0.021094 -0.000836 -0.046498 -0.019954 0.011286
4 C 1 X -0.000377 -0.000221 0.000761 -0.001024 -0.008973
5 C 1 Y 0.000707 0.000103 0.000298 0.000134 0.057669
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 1 X 0.001805 -0.002836 -0.005137 0.001322 0.002947
8 C 1 Y 0.005210 0.000370 0.003682 0.001488 0.014111
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 2 S 0.000030 0.000125 -0.625406 0.760059 -0.062983
11 C 2 S 0.001447 -0.002738 -0.039618 0.043965 0.111371
12 C 2 S -0.014035 0.015749 0.041828 -0.028454 0.012120
13 C 2 X -0.000066 0.000432 0.000943 0.000860 0.008316
14 C 2 Y -0.000370 0.000607 -0.000264 0.000184 0.055862
15 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 X 0.003326 0.000427 -0.005297 -0.000322 -0.003365
17 C 2 Y -0.003018 0.004252 -0.003314 0.002168 0.013901
18 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
19 F 3 S -0.332027 0.926448 -0.000077 0.000208 -0.199795
20 F 3 S -0.018520 0.049812 0.000006 -0.000954 0.356469
21 F 3 S 0.010990 -0.025376 -0.001212 0.002593 0.325909
22 F 3 X 0.000322 -0.000594 0.000243 0.000192 -0.022580
23 F 3 Y 0.000728 -0.001869 0.000187 -0.000113 -0.059171
24 F 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 F 3 X -0.000894 0.001460 -0.001295 -0.000254 -0.026418
26 F 3 Y -0.001999 0.004271 -0.002119 0.002050 -0.067240
27 F 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
28 H 4 S 0.000523 -0.000914 0.001259 -0.001734 0.010942
29 H 4 S 0.001448 -0.002532 -0.008203 0.007669 0.006482
30 H 5 S 0.000523 -0.000914 0.001259 -0.001734 0.010942
31 H 5 S 0.001448 -0.002532 -0.008203 0.007669 0.006482
32 F 6 S 0.926395 0.332172 0.000116 0.000191 -0.206137
33 F 6 S 0.050241 0.017346 -0.000188 -0.000943 0.367807
34 F 6 S -0.026602 -0.007635 0.001674 0.002326 0.336407
35 F 6 X 0.000657 0.000127 0.000202 -0.000236 0.022960
36 F 6 Y -0.001912 -0.000627 -0.000204 -0.000071 -0.061233
37 F 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
38 F 6 X -0.001681 -0.000236 -0.001222 0.000505 0.026842
39 F 6 Y 0.004581 0.001170 0.002484 0.001606 -0.069648
40 F 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
41 H 7 S -0.001037 -0.000177 -0.001569 -0.001460 0.011242
42 H 7 S -0.002877 -0.000489 0.009519 0.005963 0.006772
43 H 8 S -0.001037 -0.000177 -0.001569 -0.001460 0.011242
44 H 8 S -0.002877 -0.000489 0.009519 0.005963 0.006772
6 7 8 9 10
-1.0523 -0.6983 -0.5719 -0.4635 -0.4483
A' A' A' A'' A'
1 C 1 S 0.049917 -0.185280 0.164194 0.000000 -0.008557
2 C 1 S -0.092397 0.344013 -0.318875 0.000000 0.028645
3 C 1 S 0.019029 0.179608 -0.198172 0.000000 -0.055828
4 C 1 X 0.025715 0.075763 0.097563 0.000000 0.152593
5 C 1 Y -0.052756 -0.048118 0.043075 0.000000 0.192003
6 C 1 Z 0.000000 0.000000 0.000000 0.254669 0.000000
7 C 1 X 0.014614 0.050351 0.076462 0.000000 0.147592
8 C 1 Y -0.009530 -0.043734 0.063963 0.000000 0.166954
9 C 1 Z 0.000000 0.000000 0.000000 0.238955 0.000000
10 C 2 S -0.051703 -0.185298 -0.164222 0.000000 -0.008582
11 C 2 S 0.095564 0.344048 0.318876 0.000000 0.028530
12 C 2 S -0.018525 0.179464 0.198361 0.000000 -0.054831
13 C 2 X 0.026163 -0.075802 0.097386 0.000000 -0.152047
14 C 2 Y 0.054219 -0.047941 -0.043299 0.000000 0.191310
15 C 2 Z 0.000000 0.000000 0.000000 0.253876 0.000000
16 C 2 X 0.014588 -0.050335 0.076251 0.000000 -0.147097
17 C 2 Y 0.009959 -0.043671 -0.064033 0.000000 0.166802
18 C 2 Z 0.000000 0.000000 0.000000 0.238014 0.000000
19 F 3 S -0.213733 0.072609 0.066187 0.000000 0.041374
20 F 3 S 0.382836 -0.133134 -0.123954 0.000000 -0.074602
21 F 3 S 0.352565 -0.152872 -0.144791 0.000000 -0.111181
22 F 3 X -0.017885 -0.026202 -0.013219 0.000000 -0.182647
23 F 3 Y -0.061422 -0.048633 -0.115562 0.000000 -0.118165
24 F 3 Z 0.000000 0.000000 0.000000 0.123942 0.000000
25 F 3 X -0.019912 -0.018608 -0.017059 0.000000 -0.188429
26 F 3 Y -0.072103 -0.042433 -0.114259 0.000000 -0.123446
27 F 3 Z 0.000000 0.000000 0.000000 0.123157 0.000000
28 H 4 S 0.010236 0.091637 0.135669 -0.148195 -0.098773
29 H 4 S 0.008662 0.011390 0.027764 -0.051205 -0.029324
30 H 5 S 0.010236 0.091637 0.135669 0.148195 -0.098773
31 H 5 S 0.008662 0.011390 0.027764 0.051205 -0.029324
32 F 6 S 0.207514 0.072763 -0.066226 0.000000 0.041723
33 F 6 S -0.371730 -0.133414 0.124030 0.000000 -0.075243
34 F 6 S -0.342418 -0.153300 0.144857 0.000000 -0.111979
35 F 6 X -0.017023 0.026174 -0.012719 0.000000 0.183527
36 F 6 Y 0.059814 -0.048824 0.115835 0.000000 -0.120167
37 F 6 Z 0.000000 0.000000 0.000000 0.124858 0.000000
38 F 6 X -0.018894 0.018576 -0.016542 0.000000 0.189375
39 F 6 Y 0.070256 -0.042541 0.114548 0.000000 -0.125601
40 F 6 Z 0.000000 0.000000 0.000000 0.124065 0.000000
41 H 7 S -0.009895 0.091661 -0.135655 0.148666 -0.099159
42 H 7 S -0.008491 0.011381 -0.027788 0.051308 -0.029387
43 H 8 S -0.009895 0.091661 -0.135655 -0.148666 -0.099159
44 H 8 S -0.008491 0.011381 -0.027788 -0.051308 -0.029387
11 12 13 14 15
-0.4226 -0.3971 -0.3899 -0.2894 -0.2818
A' A' A'' A' A''
1 C 1 S 0.002860 0.006622 0.000000 -0.030536 0.000000
2 C 1 S -0.028930 0.014727 0.000000 0.066725 0.000000
3 C 1 S 0.017066 -0.149088 0.000000 0.176433 0.000000
4 C 1 X 0.231746 0.014645 0.000000 0.037357 0.000000
5 C 1 Y -0.100593 0.198807 0.000000 -0.017846 0.000000
6 C 1 Z 0.000000 0.000000 -0.230724 0.000000 -0.096727
7 C 1 X 0.200539 0.002220 0.000000 0.176120 0.000000
8 C 1 Y -0.057642 0.153365 0.000000 -0.063614 0.000000
9 C 1 Z 0.000000 0.000000 -0.270349 0.000000 -0.029275
10 C 2 S 0.003004 -0.006525 0.000000 0.030794 0.000000
11 C 2 S -0.029062 -0.015069 0.000000 -0.067259 0.000000
12 C 2 S 0.015544 0.148926 0.000000 -0.176899 0.000000
13 C 2 X -0.232018 0.013154 0.000000 0.039057 0.000000
14 C 2 Y -0.098537 -0.200454 0.000000 0.017404 0.000000
15 C 2 Z 0.000000 0.000000 0.231747 0.000000 -0.095244
16 C 2 X -0.200565 0.001115 0.000000 0.177615 0.000000
17 C 2 Y -0.056077 -0.154962 0.000000 0.063132 0.000000
18 C 2 Z 0.000000 0.000000 0.271202 0.000000 -0.028258
19 F 3 S -0.041797 -0.041444 0.000000 0.007075 0.000000
20 F 3 S 0.074250 0.076351 0.000000 -0.016600 0.000000
21 F 3 S 0.116570 0.097007 0.000000 -0.021220 0.000000
22 F 3 X -0.045984 0.131854 0.000000 0.360473 0.000000
23 F 3 Y 0.264518 0.272950 0.000000 -0.139813 0.000000
24 F 3 Z 0.000000 0.000000 0.197270 0.000000 0.361462
25 F 3 X -0.043936 0.144507 0.000000 0.389967 0.000000
26 F 3 Y 0.286103 0.304020 0.000000 -0.141972 0.000000
27 F 3 Z 0.000000 0.000000 0.203066 0.000000 0.415649
28 H 4 S -0.028690 0.089056 -0.156455 -0.034410 0.104717
29 H 4 S -0.016303 0.027435 -0.071599 -0.007092 0.088009
30 H 5 S -0.028690 0.089056 0.156455 -0.034410 -0.104717
31 H 5 S -0.016303 0.027435 0.071599 -0.007092 -0.088009
32 F 6 S -0.042113 0.040943 0.000000 -0.007067 0.000000
33 F 6 S 0.074848 -0.075434 0.000000 0.016574 0.000000
34 F 6 S 0.117168 -0.095513 0.000000 0.021184 0.000000
35 F 6 X 0.046618 0.129900 0.000000 0.362122 0.000000
36 F 6 Y 0.266471 -0.270914 0.000000 0.138714 0.000000
37 F 6 Z 0.000000 0.000000 -0.197332 0.000000 0.364053
38 F 6 X 0.044539 0.142329 0.000000 0.391918 0.000000
39 F 6 Y 0.288301 -0.301851 0.000000 0.140820 0.000000
40 F 6 Z 0.000000 0.000000 -0.203155 0.000000 0.418646
41 H 7 S -0.027858 -0.088848 -0.155711 0.035085 -0.106330
42 H 7 S -0.016101 -0.027337 -0.071142 0.007713 -0.089255
43 H 8 S -0.027858 -0.088848 0.155711 0.035085 0.106330
44 H 8 S -0.016101 -0.027337 0.071142 0.007713 0.089255
16 17 18 19 20
-0.2698 -0.2624 0.0014 0.0454 0.0611
A' A'' A' A' A''
1 C 1 S -0.026887 0.000000 -0.038593 -0.120097 0.000000
2 C 1 S 0.068244 0.000000 0.097490 0.248171 0.000000
3 C 1 S 0.040409 0.000000 -0.080305 1.242845 0.000000
4 C 1 X 0.207967 0.000000 -0.039497 -0.133373 0.000000
5 C 1 Y 0.045348 0.000000 0.263519 -0.031604 0.000000
6 C 1 Z 0.000000 0.143906 0.000000 0.000000 -0.245875
7 C 1 X 0.144639 0.000000 -0.090135 -0.402508 0.000000
8 C 1 Y 0.010074 0.000000 0.603191 -0.150021 0.000000
9 C 1 Z 0.000000 0.072820 0.000000 0.000000 -0.681898
10 C 2 S -0.026829 0.000000 -0.039318 -0.120368 0.000000
11 C 2 S 0.068368 0.000000 0.099099 0.248665 0.000000
12 C 2 S 0.037748 0.000000 -0.077597 1.244134 0.000000
13 C 2 X -0.207733 0.000000 0.039606 0.133032 0.000000
14 C 2 Y 0.046110 0.000000 0.264809 -0.031293 0.000000
15 C 2 Z 0.000000 -0.144627 0.000000 0.000000 -0.245895
16 C 2 X -0.143108 0.000000 0.090367 0.401633 0.000000
17 C 2 Y 0.010522 0.000000 0.604229 -0.149857 0.000000
18 C 2 Z 0.000000 -0.073124 0.000000 0.000000 -0.681917
19 F 3 S -0.005045 0.000000 0.058828 0.021075 0.000000
20 F 3 S 0.015585 0.000000 -0.101341 -0.028273 0.000000
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21 22 23 24 25
0.0906 0.1282 0.1486 0.1824 0.5349
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43 H 8 S -0.050129 -0.016929 -0.045969 0.054775 0.597494
44 H 8 S -1.086123 -0.000440 -1.114025 0.208405 -0.309412
26 27 28 29 30
0.5693 0.6076 0.6296 0.6819 0.7097
A' A' A' A' A'
1 C 1 S 0.193532 -0.193304 0.031967 0.014926 0.112751
2 C 1 S -1.207918 1.221582 -0.521800 0.231928 -0.696961
3 C 1 S 1.986098 -3.852601 1.209972 -0.519849 0.772682
4 C 1 X 0.132514 0.077652 -0.133749 -0.462704 -0.400387
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12 C 2 S 1.962195 3.868127 1.189594 0.536793 0.769829
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21 F 3 S -0.444121 -0.765301 0.046655 -0.404487 0.222550
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29 H 4 S -0.641573 -0.798454 -0.169915 -0.053051 -0.461994
30 H 5 S 0.120852 0.364963 -0.578070 -0.315296 0.270038
31 H 5 S -0.641573 -0.798454 -0.169915 -0.053051 -0.461994
32 F 6 S 0.027519 -0.001390 0.058668 -0.026561 0.013754
33 F 6 S -0.047869 -0.081642 -0.210409 0.053467 -0.072398
34 F 6 S -0.449678 0.764770 0.042163 0.405997 0.216953
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36 F 6 Y -0.126571 0.092826 0.070850 0.034819 0.038292
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42 H 7 S -0.645798 0.793654 -0.173875 0.046613 -0.462804
43 H 8 S 0.122188 -0.365866 -0.578151 0.315258 0.268374
44 H 8 S -0.645798 0.793654 -0.173875 0.046613 -0.462804
31 32 33 34 35
0.7384 0.8005 0.8098 0.8379 0.9231
A'' A' A' A'' A'
1 C 1 S 0.000000 0.119734 0.062633 0.000000 -0.075654
2 C 1 S 0.000000 -0.812193 -0.324156 0.000000 1.024139
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11 C 2 S 0.000000 0.803895 -0.340791 0.000000 -1.023319
12 C 2 S 0.000000 -1.877782 1.189411 0.000000 4.839288
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14 C 2 Y 0.000000 -0.516218 0.456736 0.000000 0.065259
15 C 2 Z -0.448969 0.000000 0.000000 -0.757057 0.000000
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21 F 3 S 0.000000 -0.224844 -0.059868 0.000000 0.021804
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26 F 3 Y 0.000000 0.063044 0.023733 0.000000 -0.008454
27 F 3 Z 0.005174 0.000000 0.000000 -0.067559 0.000000
28 H 4 S -0.591986 -0.024176 0.081901 -0.179321 -0.496240
29 H 4 S 0.718264 0.940354 -0.601074 0.675374 -0.471917
30 H 5 S 0.591986 -0.024176 0.081901 0.179321 -0.496240
31 H 5 S -0.718264 0.940354 -0.601074 -0.675374 -0.471917
32 F 6 S 0.000000 0.015603 -0.010994 0.000000 -0.073742
33 F 6 S 0.000000 -0.082593 0.051845 0.000000 0.283726
34 F 6 S 0.000000 0.224723 -0.064288 0.000000 -0.020754
35 F 6 X 0.000000 -0.010000 0.092792 0.000000 -0.010737
36 F 6 Y 0.000000 0.033089 0.032385 0.000000 -0.017185
37 F 6 Z -0.100141 0.000000 0.000000 -0.042196 0.000000
38 F 6 X 0.000000 0.101846 0.076177 0.000000 0.098359
39 F 6 Y 0.000000 -0.063073 0.024545 0.000000 0.008176
40 F 6 Z -0.005150 0.000000 0.000000 -0.067679 0.000000
41 H 7 S -0.592584 0.027097 0.080554 0.178926 0.496081
42 H 7 S 0.718849 -0.954594 -0.579653 -0.674867 0.471309
43 H 8 S 0.592584 0.027097 0.080554 -0.178926 0.496081
44 H 8 S -0.718849 -0.954594 -0.579653 0.674867 0.471309
36 37 38 39 40
0.9720 1.3989 1.5001 1.7438 1.7769
A'' A' A' A' A''
1 C 1 S 0.000000 -0.033366 0.030719 -0.019203 0.000000
2 C 1 S 0.000000 0.397276 -0.568574 0.128429 0.000000
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5 C 1 Y 0.000000 0.011801 -0.003117 0.030514 0.000000
6 C 1 Z -0.613401 0.000000 0.000000 0.000000 0.048725
7 C 1 X 0.000000 0.154365 0.556821 -0.300106 0.000000
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11 C 2 S 0.000000 0.399040 0.567212 0.131659 0.000000
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14 C 2 Y 0.000000 0.012540 0.003231 0.031411 0.000000
15 C 2 Z 0.613097 0.000000 0.000000 0.000000 0.049018
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29 H 4 S -0.613339 0.210368 0.335247 -0.021056 -0.071111
30 H 5 S 0.365040 0.100521 0.176629 -0.081846 0.087623
31 H 5 S 0.613339 0.210368 0.335247 -0.021056 0.071111
32 F 6 S 0.000000 0.223764 -0.207215 -0.013601 0.000000
33 F 6 S 0.000000 -1.138221 1.078613 0.058876 0.000000
34 F 6 S 0.000000 1.470095 -1.537753 -0.026913 0.000000
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37 F 6 Z -0.198418 0.000000 0.000000 0.000000 -0.687944
38 F 6 X 0.000000 0.042448 0.045635 0.707368 0.000000
39 F 6 Y 0.000000 0.069584 -0.103180 0.146068 0.000000
40 F 6 Z -0.105065 0.000000 0.000000 0.000000 0.714296
41 H 7 S -0.365407 0.100149 -0.176300 -0.082205 0.087653
42 H 7 S -0.613730 0.210021 -0.335569 -0.022498 0.071229
43 H 8 S 0.365407 0.100149 -0.176300 -0.082205 -0.087653
44 H 8 S 0.613730 0.210021 -0.335569 -0.022498 -0.071229
41 42 43 44
1.9017 1.9353 2.1065 2.2309
A' A'' A' A'
1 C 1 S 0.011520 0.000000 0.029530 -0.048287
2 C 1 S -0.101098 0.000000 0.016261 -0.095931
3 C 1 S 0.019125 0.000000 -0.807468 2.197900
4 C 1 X 0.004551 0.000000 0.132930 -0.077837
5 C 1 Y -0.043183 0.000000 -0.219754 0.253419
6 C 1 Z 0.000000 -0.130440 0.000000 0.000000
7 C 1 X -0.409176 0.000000 0.176225 0.360244
8 C 1 Y 0.108363 0.000000 -0.208705 0.380260
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11 C 2 S 0.101706 0.000000 0.018611 0.096132
12 C 2 S -0.019721 0.000000 -0.815619 -2.194441
13 C 2 X 0.004869 0.000000 -0.133931 -0.077459
14 C 2 Y 0.043549 0.000000 -0.219303 -0.251966
15 C 2 Z 0.000000 0.130271 0.000000 0.000000
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17 C 2 Y -0.107999 0.000000 -0.210041 -0.378828
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21 F 3 S 0.094421 0.000000 1.005391 1.354622
22 F 3 X -0.635324 0.000000 0.154689 0.225522
23 F 3 Y 0.266234 0.000000 0.625716 0.564992
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26 F 3 Y -0.329102 0.000000 -0.896516 -0.910621
27 F 3 Z 0.000000 0.802315 0.000000 0.000000
28 H 4 S 0.038532 -0.256972 0.116959 0.171289
29 H 4 S 0.061042 -0.201408 0.156246 0.256559
30 H 5 S 0.038532 0.256972 0.116959 0.171289
31 H 5 S 0.061042 0.201408 0.156246 0.256559
32 F 6 S 0.007317 0.000000 0.099358 -0.126993
33 F 6 S -0.017845 0.000000 -0.603370 0.773847
34 F 6 S -0.093776 0.000000 1.001991 -1.360274
35 F 6 X -0.636020 0.000000 -0.152460 0.223615
36 F 6 Y -0.264773 0.000000 0.624323 -0.567535
37 F 6 Z 0.000000 0.665161 0.000000 0.000000
38 F 6 X 0.680948 0.000000 0.243282 -0.350691
39 F 6 Y 0.327419 0.000000 -0.894779 0.915292
40 F 6 Z 0.000000 -0.803204 0.000000 0.000000
41 H 7 S -0.038469 -0.257412 0.116277 -0.171463
42 H 7 S -0.061014 -0.202017 0.155216 -0.257032