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----- GAMESS execution script 'rungms' -----
This job is running on host d12chas543.crc.nd.edu
under operating system Linux at Sun Oct 6 23:08:53 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 63872808 1885832260 4% /
GAMESS temporary binary files will be written to /tmp/474108.1.debug
GAMESS supplementary output files will be written to /afs/crc.nd.edu/user/w/wschnei1/scr
Copying input file ts-sym-1.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 ts-sym-1
******************************************************
* 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 23:08:53 2019
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL SCFTYP=RHF DFTTYP=PBE RUNTYP=OPTIMIZE COORD=ZMT NZVAR=18 ISPHER=1 $END
INPUT CARD> $BASIS GBASIS=PCseg-1 $END
INPUT CARD> $DATA
INPUT CARD>FCH2CH2F eclipsed TS
INPUT CARD>CS
INPUT CARD>
INPUT CARD>C
INPUT CARD>C 1 r1
INPUT CARD>F 2 r2 1 A1
INPUT CARD>H 2 r3 1 A2 3 D1
INPUT CARD>H 2 r4 1 A3 3 D2
INPUT CARD>F 1 r5 2 A4 3 D3
INPUT CARD>H 1 r6 2 A5 6 D4
INPUT CARD>H 1 r7 2 A6 6 D5
INPUT CARD>
INPUT CARD>r1=1.5
INPUT CARD>r2=1.4
INPUT CARD>r3=1.1
INPUT CARD>r4=1.1
INPUT CARD>r5=1.5
INPUT CARD>r6=1.1
INPUT CARD>r7=1.1
INPUT CARD>A1=109.54214
INPUT CARD>A2=109.54214
INPUT CARD>A3=109.54214
INPUT CARD>A4=109.54214
INPUT CARD>A5=109.54214
INPUT CARD>A6=109.54214
INPUT CARD>D1=120.
INPUT CARD>D2=-120.
INPUT CARD>D3=0.
INPUT CARD>D4=120.
INPUT CARD>D5=-120.
INPUT CARD> $END
INPUT CARD>
1000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=PCSEG-1 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 1.5000000
F 2 1.4000000 1 109.5421
H 2 1.1000000 1 109.5421 3 120.0000 0
H 2 1.1000000 1 109.5421 3 -120.0000 0
F 1 1.5000000 2 109.5421 3 0.0000 0
H 1 1.1000000 2 109.5421 6 120.0000 0
H 1 1.1000000 2 109.5421 6 -120.0000 0
THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
IXX= 37.597 IYY= 79.908 IZZ= 111.007
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 -1.3086490074 -1.5096274934 0.0000000000
C 6.0 1.5205630062 -1.3351165299 0.0000000000
F 9.0 2.2503486732 1.2078539626 0.0000000000
H 1.0 2.2748702553 -2.2699293304 -1.6965062379
H 1.0 2.2748702553 -2.2699293304 1.6965062379
F 9.0 -2.4194789949 1.0982358913 0.0000000000
H 1.0 -1.9423534398 -2.5300553893 1.6965062379
H 1.0 -1.9423534398 -2.5300553893 -1.6965062379
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 F 4 H 5 H
1 C 0.0000000 1.5000000 * 2.3695781 * 2.1363170 * 2.1363170 *
2 C 1.5000000 * 0.0000000 1.4000000 * 1.1000000 * 1.1000000 *
3 F 2.3695781 * 1.4000000 * 0.0000000 2.0476979 * 2.0476979 *
4 H 2.1363170 * 1.1000000 * 2.0476979 * 0.0000000 1.7955050 *
5 H 2.1363170 * 1.1000000 * 2.0476979 * 1.7955050 * 0.0000000
6 F 1.5000000 * 2.4505612 * 2.4718473 * 3.1864902 3.1864902
7 H 1.1000000 * 2.1363170 * 3.1050059 2.8675927 * 2.2359001 *
8 H 1.1000000 * 2.1363170 * 3.1050059 2.2359001 * 2.8675927 *
6 F 7 H 8 H
1 C 1.5000000 * 1.1000000 * 1.1000000 *
2 C 2.4505612 * 2.1363170 * 2.1363170 *
3 F 2.4718473 * 3.1050059 3.1050059
4 H 3.1864902 2.8675927 * 2.2359001 *
5 H 3.1864902 2.2359001 * 2.8675927 *
6 F 0.0000000 2.1345124 * 2.1345124 *
7 H 2.1345124 * 0.0000000 1.7955050 *
8 H 2.1345124 * 1.7955050 * 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 1243.2000000 0.005630097702
1 S 2 187.1450000 0.041950603854
1 S 3 42.5126000 0.184664360492
1 S 4 11.7393000 0.466557421368
1 S 5 3.5054800 0.448234778316
2 S 6 5.3908900 -0.148114817444
2 S 7 0.4933410 1.051981714281
3 S 8 0.1497410 1.000000000000
4 P 9 9.1805600 0.063992052045
4 P 10 1.9365800 0.333521296407
4 P 11 0.5262960 0.741161730513
5 P 12 0.1363190 1.000000000000
6 D 13 0.8000000 1.000000000000
C
7 S 14 1243.2000000 0.005630097702
7 S 15 187.1450000 0.041950603854
7 S 16 42.5126000 0.184664360492
7 S 17 11.7393000 0.466557421368
7 S 18 3.5054800 0.448234778316
8 S 19 5.3908900 -0.148114817444
8 S 20 0.4933410 1.051981714281
9 S 21 0.1497410 1.000000000000
10 P 22 9.1805600 0.063992052045
10 P 23 1.9365800 0.333521296407
10 P 24 0.5262960 0.741161730513
11 P 25 0.1363190 1.000000000000
12 D 26 0.8000000 1.000000000000
F
13 S 27 2931.5500000 0.005390132259
13 S 28 441.1250000 0.040296704072
13 S 29 100.2320000 0.180202178717
13 S 30 27.8655000 0.465064284210
13 S 31 8.4447000 0.452433138251
14 S 32 13.6123000 -0.151660908297
14 S 33 1.2612200 1.053515343452
15 S 34 0.3708000 1.000000000000
16 P 35 21.9305000 0.070356827475
16 P 36 4.7855200 0.356742371235
16 P 37 1.2837800 0.719732016372
17 P 38 0.3115580 1.000000000000
18 D 39 1.1000000 1.000000000000
H
22 S 40 12.2518000 0.037217389296
22 S 41 1.8687100 0.253808206955
22 S 42 0.4182080 0.797386763917
23 S 43 0.1061000 1.000000000000
24 P 44 1.0000000 1.000000000000
F
25 S 45 2931.5500000 0.005390132259
25 S 46 441.1250000 0.040296704072
25 S 47 100.2320000 0.180202178717
25 S 48 27.8655000 0.465064284210
25 S 49 8.4447000 0.452433138251
26 S 50 13.6123000 -0.151660908297
26 S 51 1.2612200 1.053515343452
27 S 52 0.3708000 1.000000000000
28 P 53 21.9305000 0.070356827475
28 P 54 4.7855200 0.356742371235
28 P 55 1.2837800 0.719732016372
29 P 56 0.3115580 1.000000000000
30 D 57 1.1000000 1.000000000000
H
34 S 58 12.2518000 0.037217389296
34 S 59 1.8687100 0.253808206955
34 S 60 0.4182080 0.797386763917
35 S 61 0.1061000 1.000000000000
36 P 62 1.0000000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 36
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 80
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 127.3160891021
LEBEDEV GRID-BASED DFT OPTIONS
------------------------------
DFTTYP=PBE
NRAD = 96 NLEB = 302
NRAD0 = 24 NLEB0 = 110
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=OPTIMIZE 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 80 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
--- 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 2.8345890 1.5000000
2 STRETCH 3 2 2.6456164 1.4000000
3 BEND 3 2 1 1.9118710 109.5421400
4 STRETCH 5 2 2.0786986 1.1000000
5 BEND 5 2 1 1.9118710 109.5421400
6 TORSION 5 2 1 3 2.0943951 120.0000000
7 STRETCH 4 2 2.0786986 1.1000000
8 BEND 4 2 1 1.9118710 109.5421400
9 TORSION 4 2 1 3 -2.0943951 -120.0000000
10 STRETCH 6 1 2.8345890 1.5000000
11 BEND 6 1 2 1.9118710 109.5421400
12 TORSION 6 1 2 3 0.0000000 0.0000000
13 STRETCH 8 1 2.0786986 1.1000000
14 BEND 8 1 2 1.9118710 109.5421400
15 TORSION 8 1 2 6 2.0943951 120.0000000
16 STRETCH 7 1 2.0786986 1.1000000
17 BEND 7 1 2 1.9118710 109.5421400
18 TORSION 7 1 2 6 -2.0943951 -120.0000000
------------------------------------------
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 76
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A' = 50 A'' = 26
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67%
-----------------------------
STATIONARY POINT LOCATION RUN
-----------------------------
OBTAINING INITIAL HESSIAN, HESS=GUESS
DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS
1 0.3892 2 0.3267 3 0.2379 4 0.3397 5 0.2253
6 0.2500 7 0.3397 8 0.2253 9 0.2500 10 0.2690
11 0.2315 12 0.2500 13 0.3397 14 0.2253 15 0.2500
16 0.3397 17 0.2253 18 0.2500
PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
METHOD =QA UPHESS =BFGS
NNEG = 0 NFRZ = 0
NSTEP = 50 IFOLOW = 1
HESS =GUESS RESTAR = F
IHREP = 0 HSSEND = F
NPRT = 0 NPUN = 0
OPTTOL = 1.000E-04 RMIN = 1.500E-03
RMAX = 1.000E-01 RLIM = 7.000E-02
DXMAX = 3.000E-01 PURIFY = F
MOVIE = F TRUPD = T
TRMAX = 5.000E-01 TRMIN = 5.000E-02
ITBMAT = 5 STPT = F
STSTEP = 1.000E-02 PROJCT= T
BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ...
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6925072820 -0.7988605244 0.0000000000
C 6.0 0.8046473489 -0.7065132927 0.0000000000
F 9.0 1.1908333207 0.6391688374 0.0000000000
H 1.0 1.2038095841 -1.2011949591 0.8977525043
F 9.0 -1.2803332391 0.5811614480 0.0000000000
H 1.0 -1.0278492503 -1.3388477513 -0.8977525043
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6925072820 -0.7988605244 0.0000000000
C 6.0 0.8046473489 -0.7065132927 0.0000000000
F 9.0 1.1908333207 0.6391688374 0.0000000000
H 1.0 1.2038095841 -1.2011949591 -0.8977525043
H 1.0 1.2038095841 -1.2011949591 0.8977525043
F 9.0 -1.2803332391 0.5811614480 0.0000000000
H 1.0 -1.0278492503 -1.3388477513 0.8977525043
H 1.0 -1.0278492503 -1.3388477513 -0.8977525043
--------------------
INTERNAL COORDINATES
--------------------
- - ATOMS - - COORDINATE COORDINATE
NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG)
----------------------------------------------------------------
1 STRETCH 2 1 2.8345890 1.5000000
2 STRETCH 3 2 2.6456164 1.4000000
3 BEND 3 2 1 1.9118710 109.5421400
4 STRETCH 5 2 2.0786986 1.1000000
5 BEND 5 2 1 1.9118710 109.5421400
6 TORSION 5 2 1 3 2.0943951 120.0000000
7 STRETCH 4 2 2.0786986 1.1000000
8 BEND 4 2 1 1.9118710 109.5421400
9 TORSION 4 2 1 3 -2.0943951 -120.0000000
10 STRETCH 6 1 2.8345890 1.5000000
11 BEND 6 1 2 1.9118710 109.5421400
12 TORSION 6 1 2 3 0.0000000 0.0000000
13 STRETCH 8 1 2.0786986 1.1000000
14 BEND 8 1 2 1.9118710 109.5421400
15 TORSION 8 1 2 6 2.0943951 120.0000000
16 STRETCH 7 1 2.0786986 1.1000000
17 BEND 7 1 2 1.9118710 109.5421400
18 TORSION 7 1 2 6 -2.0943951 -120.0000000
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
C
C 1 1.5000000
F 2 1.4000000 1 109.5421400
H 2 1.1000000 1 109.5421400 3 120.0000000 0
H 2 1.1000000 1 109.5421400 3 -120.0000000 0
F 1 1.5000000 2 109.5421400 3 0.0000000 0
H 1 1.1000000 2 109.5421400 6 120.0000000 0
H 1 1.1000000 2 109.5421400 6 -120.0000000 0
********************
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 50.00%
-------------
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 54920 WORDS.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 80
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 4
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 76
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 = 0.02 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 91062 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 3237 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 = 1189
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2348
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3785
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5522
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11883
II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6271
II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 6986
II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC =14077
II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 7989
II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 3188
II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 5799
II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 3198
II,JST,KST,LST = 19 1 1 1 NREC = 18 INTLOC =13839
II,JST,KST,LST = 20 1 1 1 NREC = 18 INTLOC =13839
II,JST,KST,LST = 21 1 1 1 NREC = 18 INTLOC =13839
II,JST,KST,LST = 22 1 1 1 NREC = 18 INTLOC =13839
II,JST,KST,LST = 23 1 1 1 NREC = 22 INTLOC = 3783
II,JST,KST,LST = 24 1 1 1 NREC = 26 INTLOC = 614
II,JST,KST,LST = 25 1 1 1 NREC = 40 INTLOC = 7057
II,JST,KST,LST = 26 1 1 1 NREC = 42 INTLOC = 2831
II,JST,KST,LST = 27 1 1 1 NREC = 44 INTLOC =13340
II,JST,KST,LST = 28 1 1 1 NREC = 48 INTLOC = 4175
II,JST,KST,LST = 29 1 1 1 NREC = 57 INTLOC = 3542
II,JST,KST,LST = 30 1 1 1 NREC = 69 INTLOC = 8010
II,JST,KST,LST = 31 1 1 1 NREC = 97 INTLOC = 115
II,JST,KST,LST = 32 1 1 1 NREC = 97 INTLOC = 115
II,JST,KST,LST = 33 1 1 1 NREC = 97 INTLOC = 115
II,JST,KST,LST = 34 1 1 1 NREC = 97 INTLOC = 115
II,JST,KST,LST = 35 1 1 1 NREC = 108 INTLOC = 6152
II,JST,KST,LST = 36 1 1 1 NREC = 121 INTLOC = 2759
SCHWARZ INEQUALITY TEST SKIPPED 8827 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2405456
161 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.31 TOTAL CPU TIME = 0.3 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 87.50%
--------------------------
R-PBE SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 127.3160891021
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= 365468 WORDS.
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
EXCHANGE FUNCTIONAL =PBE
CORRELATION FUNCTIONAL=PBE
DFT THRESHOLD =.172E-07
GRID CHANGE THRESHOLD =.300E-03
FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS:
SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1061000000 OF TYPE -S-
ON ATOM NUMBER 4 HAS RADIAL NORMALIZATION= 1.000000
LARGEST GAUSSIAN PRIMITIVE EXPONENT= 2931.5500000000 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 -276.1121352798 -276.1121352798 0.193412330 0.781104919
* * * INITIATING DIIS PROCEDURE * * *
2 1 0 -276.7616762025 -0.6495409227 0.091085288 0.099524493
3 2 0 -276.8031716080 -0.0414954054 0.048543173 0.065514688
4 3 0 -276.8183877043 -0.0152160964 0.009058627 0.010212079
5 4 0 -276.8191188865 -0.0007311822 0.002300630 0.002400855
CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON.
* * * INITIATING DIIS PROCEDURE * * *
6 5 0 -277.8886523976 -1.0695335111 0.112979965 0.079304010
7 6 0 -277.9019229341 -0.0132705365 0.094039033 0.051263389
8 7 0 -277.9000274591 0.0018954750 0.056336320 0.056992960
9 8 0 -277.9173305080 -0.0173030489 0.007120892 0.006851445
10 9 0 -277.9175839294 -0.0002534213 0.002191744 0.001938813
11 10 0 -277.9175988709 -0.0000149415 0.000653914 0.000654262
12 11 0 -277.9176011335 -0.0000022626 0.000095426 0.000100088
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
13 12 0 -277.9163055226 0.0012956109 0.004761031 0.003556553
14 13 0 -277.9163499293 -0.0000444067 0.005126222 0.002237984
15 14 0 -277.9163437482 0.0000061811 0.002941699 0.002744445
16 15 0 -277.9163742169 -0.0000304686 0.000314544 0.000305804
17 16 0 -277.9163744546 -0.0000002377 0.000143296 0.000138618
18 17 0 -277.9163745283 -0.0000000737 0.000032524 0.000023855
19 18 0 -277.9163745323 -0.0000000039 0.000006481 0.000004942
20 19 0 -277.9163745324 -0.0000000002 0.000000712 0.000000337
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.4 SECONDS ( 0.4 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE ENERGY IS -277.9163745324 AFTER 20 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -32.9012169102
TOTAL ELECTRON NUMBER = 33.9999031255
------------
EIGENVECTORS
------------
1 2 3 4 5
-24.2326 -24.2235 -9.9732 -9.9717 -1.0951
A' A' A' A' A'
1 C 1 S 0.000060 -0.000185 0.992687 -0.036377 -0.020858
2 C 1 S 0.000149 -0.000979 0.036700 -0.002479 0.037364
3 C 1 S -0.004137 0.008946 -0.021865 0.006986 0.026844
4 C 1 X -0.000316 -0.000494 -0.000440 -0.000966 0.011114
5 C 1 Y -0.000134 0.000846 0.000097 -0.000178 0.021739
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 1 X -0.001644 0.000266 -0.002696 0.002823 0.007792
8 C 1 Y -0.001636 0.004246 0.000890 0.000184 0.003822
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 XX -0.000019 -0.000196 -0.000368 -0.000972 0.002524
11 C 1 YY 0.000049 0.000512 0.000014 0.000480 0.001429
12 C 1 ZZ -0.000030 -0.000316 0.000353 0.000492 -0.003953
13 C 1 XY -0.000128 -0.000378 0.000093 -0.000130 -0.000301
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S -0.000138 0.000056 0.036563 0.992637 -0.065218
17 C 2 S -0.000616 0.000163 0.000192 0.037081 0.122984
18 C 2 S 0.010067 -0.003847 0.005723 -0.021623 0.017838
19 C 2 X 0.000475 0.000266 0.001018 0.000458 0.019461
20 C 2 Y 0.001098 -0.000121 -0.000021 0.000639 0.096511
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
22 C 2 X -0.000822 0.001711 -0.002711 0.002726 0.004636
23 C 2 Y 0.004231 -0.001441 -0.000037 0.001392 0.008061
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 2 XX -0.000164 -0.000009 -0.001007 -0.000370 -0.006287
26 C 2 YY 0.000295 0.000032 0.000500 0.000217 0.018083
27 C 2 ZZ -0.000131 -0.000023 0.000507 0.000152 -0.011796
28 C 2 XY 0.000111 0.000139 -0.000050 0.000014 0.009028
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 F 3 S 0.993080 0.002890 0.000008 0.000063 -0.230956
32 F 3 S 0.034010 -0.000244 -0.000166 0.000427 0.469952
33 F 3 S -0.016883 0.001017 -0.000013 -0.000641 0.481461
34 F 3 X -0.000302 0.000082 0.000084 0.000109 -0.027945
35 F 3 Y -0.001191 0.000001 0.000051 0.000281 -0.095026
36 F 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
37 F 3 X 0.001048 -0.000145 -0.000325 0.000303 -0.012607
38 F 3 Y 0.003693 -0.000263 0.000162 0.001929 -0.043989
39 F 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 F 3 XX 0.000228 -0.000053 0.000192 0.000457 -0.004499
41 F 3 YY -0.000419 0.000021 -0.000138 -0.001118 0.010784
42 F 3 ZZ 0.000191 0.000032 -0.000054 0.000661 -0.006285
43 F 3 XY -0.000226 0.000000 0.000025 -0.000565 0.005980
44 F 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
45 F 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
46 H 4 S -0.000984 0.000207 -0.000376 -0.001221 0.022140
47 H 4 S -0.000123 -0.000148 0.000394 0.003448 0.001529
48 H 4 X 0.000016 -0.000063 -0.000119 0.000359 -0.001552
49 H 4 Y -0.000420 0.000084 -0.000054 -0.000637 0.003218
50 H 4 Z -0.000033 0.000004 -0.000061 -0.001056 0.004005
51 H 5 S -0.000984 0.000207 -0.000376 -0.001221 0.022140
52 H 5 S -0.000123 -0.000148 0.000394 0.003448 0.001529
53 H 5 X 0.000016 -0.000063 -0.000119 0.000359 -0.001552
54 H 5 Y -0.000420 0.000084 -0.000054 -0.000637 0.003218
55 H 5 Z 0.000033 -0.000004 0.000061 0.001056 -0.004005
56 F 6 S -0.002889 0.993087 0.000046 0.000004 -0.051170
57 F 6 S -0.000432 0.033663 0.000358 -0.000179 0.102944
58 F 6 S 0.001037 -0.015872 0.000097 0.000042 0.107050
59 F 6 X -0.000089 0.000420 -0.000057 -0.000089 0.011871
60 F 6 Y 0.000023 -0.001072 0.000054 0.000030 -0.017386
61 F 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
62 F 6 X 0.000209 -0.001402 -0.000284 0.000305 0.006869
63 F 6 Y -0.000332 0.003317 0.001320 0.000040 -0.007713
64 F 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
65 F 6 XX -0.000053 0.000160 0.000311 0.000145 0.000313
66 F 6 YY 0.000028 -0.000352 -0.000928 -0.000061 0.001634
67 F 6 ZZ 0.000025 0.000192 0.000617 -0.000084 -0.001948
68 F 6 XY -0.000012 0.000303 0.000714 -0.000037 -0.001971
69 F 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
70 F 6 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
71 H 7 S 0.000224 -0.000801 -0.001232 -0.000263 0.005064
72 H 7 S -0.000151 0.000003 0.003534 0.000158 -0.000159
73 H 7 X 0.000046 0.000068 -0.000268 0.000146 0.000205
74 H 7 Y 0.000093 -0.000392 -0.000689 0.000012 0.000795
75 H 7 Z -0.000003 -0.000035 0.001077 -0.000016 -0.001080
76 H 8 S 0.000224 -0.000801 -0.001232 -0.000263 0.005064
77 H 8 S -0.000151 0.000003 0.003534 0.000158 -0.000159
78 H 8 X 0.000046 0.000068 -0.000268 0.000146 0.000205
79 H 8 Y 0.000093 -0.000392 -0.000689 0.000012 0.000795
80 H 8 Z 0.000003 0.000035 -0.001077 0.000016 0.001080
6 7 8 9 10
-1.0541 -0.7160 -0.5747 -0.4695 -0.4625
A' A' A' A'' A'
1 C 1 S -0.050210 -0.153811 0.128264 0.000000 -0.007650
2 C 1 S 0.096905 0.314437 -0.279100 0.000000 0.032374
3 C 1 S 0.016184 0.175607 -0.144717 0.000000 -0.011346
4 C 1 X -0.031162 0.106648 0.118904 0.000000 0.048981
5 C 1 Y 0.071641 -0.041140 0.048146 0.000000 0.228595
6 C 1 Z 0.000000 0.000000 0.000000 0.294173 0.000000
7 C 1 X -0.009084 0.032231 0.042819 0.000000 0.019904
8 C 1 Y 0.010299 -0.022501 0.041679 0.000000 0.068011
9 C 1 Z 0.000000 0.000000 0.000000 0.119792 0.000000
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11 C 1 YY 0.012391 -0.005525 -0.005721 0.000000 0.009104
12 C 1 ZZ -0.008171 -0.004286 -0.003781 0.000000 -0.007875
13 C 1 XY -0.009840 -0.000270 0.000971 0.000000 0.006199
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16 C 2 S 0.007242 -0.148726 -0.128797 0.000000 0.003621
17 C 2 S -0.016046 0.304176 0.282083 0.000000 0.010384
18 C 2 S 0.014257 0.164284 0.133020 0.000000 -0.051707
19 C 2 X -0.021777 -0.106038 0.136727 0.000000 -0.102556
20 C 2 Y -0.020762 -0.055237 -0.019046 0.000000 0.304982
21 C 2 Z 0.000000 0.000000 0.000000 0.333268 0.000000
22 C 2 X -0.008753 -0.030877 0.049960 0.000000 -0.044709
23 C 2 Y -0.002283 -0.028959 -0.039890 0.000000 0.072902
24 C 2 Z 0.000000 0.000000 0.000000 0.135530 0.000000
25 C 2 XX 0.004725 0.009914 -0.009755 0.000000 -0.003088
26 C 2 YY -0.005698 -0.005794 0.006629 0.000000 0.016066
27 C 2 ZZ 0.000973 -0.004120 0.003126 0.000000 -0.012978
28 C 2 XY -0.003468 0.001615 0.000797 0.000000 -0.004386
29 C 2 XZ 0.000000 0.000000 0.000000 -0.003690 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000332 0.000000
31 F 3 S 0.057922 0.056836 0.052969 0.000000 0.040815
32 F 3 S -0.119361 -0.122785 -0.117699 0.000000 -0.083883
33 F 3 S -0.122593 -0.143940 -0.138929 0.000000 -0.131358
34 F 3 X 0.000565 -0.037892 -0.015572 0.000000 -0.242356
35 F 3 Y 0.021873 -0.077518 -0.200736 0.000000 -0.300916
36 F 3 Z 0.000000 0.000000 0.000000 0.204967 0.000000
37 F 3 X -0.001363 -0.015290 -0.014646 0.000000 -0.147944
38 F 3 Y 0.011485 -0.046095 -0.119856 0.000000 -0.182667
39 F 3 Z 0.000000 0.000000 0.000000 0.120520 0.000000
40 F 3 XX 0.002208 -0.001605 -0.005277 0.000000 0.000318
41 F 3 YY -0.003033 0.004307 0.009662 0.000000 0.005976
42 F 3 ZZ 0.000825 -0.002702 -0.004385 0.000000 -0.006294
43 F 3 XY -0.001012 0.003513 0.001221 0.000000 0.012067
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45 F 3 YZ 0.000000 0.000000 0.000000 -0.011574 0.000000
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47 H 4 S -0.001024 -0.003579 0.007812 -0.026161 -0.033206
48 H 4 X 0.000277 -0.005838 -0.002579 0.007133 0.001840
49 H 4 Y -0.000659 0.003916 0.005486 -0.005776 0.002788
50 H 4 Z -0.000654 0.009289 0.011562 -0.003841 -0.007066
51 H 5 S -0.004512 0.111407 0.164326 0.187885 -0.126182
52 H 5 S -0.001024 -0.003579 0.007812 0.026161 -0.033206
53 H 5 X 0.000277 -0.005838 -0.002579 -0.007133 0.001840
54 H 5 Y -0.000659 0.003916 0.005486 0.005776 0.002788
55 H 5 Z 0.000654 -0.009289 -0.011562 -0.003841 0.007066
56 F 6 S -0.237105 0.050375 -0.043336 0.000000 0.031666
57 F 6 S 0.483028 -0.108889 0.097601 0.000000 -0.065871
58 F 6 S 0.504357 -0.126804 0.110807 0.000000 -0.102451
59 F 6 X 0.029789 0.037090 -0.035969 0.000000 0.178364
60 F 6 Y -0.073549 -0.062485 0.146665 0.000000 -0.185351
61 F 6 Z 0.000000 0.000000 0.000000 0.128598 0.000000
62 F 6 X 0.014799 0.015986 -0.027682 0.000000 0.109896
63 F 6 Y -0.038834 -0.039266 0.090645 0.000000 -0.115969
64 F 6 Z 0.000000 0.000000 0.000000 0.074750 0.000000
65 F 6 XX -0.003411 -0.001097 0.003492 0.000000 0.001943
66 F 6 YY 0.009262 0.003517 -0.007224 0.000000 0.002553
67 F 6 ZZ -0.005851 -0.002421 0.003732 0.000000 -0.004495
68 F 6 XY -0.007623 -0.003638 0.003045 0.000000 -0.008379
69 F 6 XZ 0.000000 0.000000 0.000000 0.003144 0.000000
70 F 6 YZ 0.000000 0.000000 0.000000 -0.007010 0.000000
71 H 7 S 0.018885 0.116302 -0.165590 0.168534 -0.079029
72 H 7 S 0.002034 -0.003761 -0.008529 0.022155 -0.021604
73 H 7 X 0.000840 0.005427 -0.002115 0.006114 -0.002113
74 H 7 Y 0.002912 0.004873 -0.005614 0.005602 0.002474
75 H 7 Z -0.003185 -0.009802 0.011609 -0.003410 0.004451
76 H 8 S 0.018885 0.116302 -0.165590 -0.168534 -0.079029
77 H 8 S 0.002034 -0.003761 -0.008529 -0.022155 -0.021604
78 H 8 X 0.000840 0.005427 -0.002115 -0.006114 -0.002113
79 H 8 Y 0.002912 0.004873 -0.005614 -0.005602 0.002474
80 H 8 Z 0.003185 0.009802 -0.011609 -0.003410 -0.004451
11 12 13 14 15
-0.4329 -0.4055 -0.3881 -0.3081 -0.3076
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1 C 1 S 0.008169 -0.012061 0.000000 0.000000 -0.026732
2 C 1 S -0.019351 0.017814 0.000000 0.000000 0.057418
3 C 1 S -0.017426 0.044336 0.000000 0.000000 0.164861
4 C 1 X 0.323274 0.034964 0.000000 0.000000 0.103974
5 C 1 Y 0.035889 -0.285320 0.000000 0.000000 -0.002776
6 C 1 Z 0.000000 0.000000 -0.305050 -0.092211 0.000000
7 C 1 X 0.121100 -0.006081 0.000000 0.000000 0.141938
8 C 1 Y 0.030494 -0.076727 0.000000 0.000000 -0.025972
9 C 1 Z 0.000000 0.000000 -0.140630 0.005334 0.000000
10 C 1 XX 0.007400 0.002360 0.000000 0.000000 -0.009412
11 C 1 YY -0.003352 -0.015125 0.000000 0.000000 0.006824
12 C 1 ZZ -0.004048 0.012764 0.000000 0.000000 0.002588
13 C 1 XY 0.006448 0.017428 0.000000 0.000000 0.009277
14 C 1 XZ 0.000000 0.000000 0.014358 -0.009948 0.000000
15 C 1 YZ 0.000000 0.000000 0.002288 0.019519 0.000000
16 C 2 S -0.010506 0.015458 0.000000 0.000000 0.018114
17 C 2 S 0.019538 -0.030074 0.000000 0.000000 -0.033358
18 C 2 S 0.040383 -0.051886 0.000000 0.000000 -0.141757
19 C 2 X -0.313587 -0.067348 0.000000 0.000000 -0.025165
20 C 2 Y -0.095755 0.189196 0.000000 0.000000 0.041159
21 C 2 Z 0.000000 0.000000 0.226414 -0.150895 0.000000
22 C 2 X -0.118087 -0.044091 0.000000 0.000000 0.084094
23 C 2 Y -0.006905 0.041732 0.000000 0.000000 0.056322
24 C 2 Z 0.000000 0.000000 0.107724 -0.036460 0.000000
25 C 2 XX 0.007222 -0.004861 0.000000 0.000000 0.014876
26 C 2 YY -0.009032 0.015775 0.000000 0.000000 -0.009051
27 C 2 ZZ 0.001810 -0.010914 0.000000 0.000000 -0.005825
28 C 2 XY -0.014433 0.014409 0.000000 0.000000 0.017088
29 C 2 XZ 0.000000 0.000000 0.017423 0.004319 0.000000
30 C 2 YZ 0.000000 0.000000 0.007426 0.023900 0.000000
31 F 3 S -0.019889 0.014571 0.000000 0.000000 0.005841
32 F 3 S 0.039448 -0.027600 0.000000 0.000000 -0.011941
33 F 3 S 0.062378 -0.044260 0.000000 0.000000 -0.028343
34 F 3 X -0.174651 -0.148819 0.000000 0.000000 0.489845
35 F 3 Y 0.324862 -0.248975 0.000000 0.000000 -0.158013
36 F 3 Z 0.000000 0.000000 0.321933 0.429967 0.000000
37 F 3 X -0.107973 -0.092809 0.000000 0.000000 0.323513
38 F 3 Y 0.201428 -0.151262 0.000000 0.000000 -0.099176
39 F 3 Z 0.000000 0.000000 0.207748 0.304021 0.000000
40 F 3 XX 0.009716 -0.001872 0.000000 0.000000 -0.002922
41 F 3 YY -0.012960 0.005223 0.000000 0.000000 0.004324
42 F 3 ZZ 0.003244 -0.003351 0.000000 0.000000 -0.001402
43 F 3 XY 0.006803 0.006043 0.000000 0.000000 -0.011898
44 F 3 XZ 0.000000 0.000000 -0.002274 -0.003512 0.000000
45 F 3 YZ 0.000000 0.000000 -0.013466 -0.008112 0.000000
46 H 4 S -0.040900 -0.111132 -0.148737 0.146119 -0.066400
47 H 4 S -0.008732 -0.033950 -0.045210 0.071809 -0.029176
48 H 4 X -0.004913 -0.000248 0.001733 -0.005053 0.000123
49 H 4 Y -0.003748 0.001764 -0.005361 0.000490 0.000505
50 H 4 Z -0.002804 -0.005518 -0.002399 0.001194 -0.002384
51 H 5 S -0.040900 -0.111132 0.148737 -0.146119 -0.066400
52 H 5 S -0.008732 -0.033950 0.045210 -0.071809 -0.029176
53 H 5 X -0.004913 -0.000248 -0.001733 0.005053 0.000123
54 H 5 Y -0.003748 0.001764 0.005361 -0.000490 0.000505
55 H 5 Z 0.002804 0.005518 -0.002399 0.001194 0.002384
56 F 6 S -0.011994 -0.030973 0.000000 0.000000 -0.005759
57 F 6 S 0.024817 0.063321 0.000000 0.000000 0.012798
58 F 6 S 0.036428 0.094885 0.000000 0.000000 0.022430
59 F 6 X 0.128966 -0.206924 0.000000 0.000000 0.408890
60 F 6 Y 0.217724 0.410175 0.000000 0.000000 0.206190
61 F 6 Z 0.000000 0.000000 -0.262589 0.468090 0.000000
62 F 6 X 0.078764 -0.131863 0.000000 0.000000 0.264132
63 F 6 Y 0.139771 0.260219 0.000000 0.000000 0.130246
64 F 6 Z 0.000000 0.000000 -0.166566 0.326070 0.000000
65 F 6 XX 0.008498 0.002982 0.000000 0.000000 0.004649
66 F 6 YY -0.010296 -0.009236 0.000000 0.000000 -0.005874
67 F 6 ZZ 0.001798 0.006253 0.000000 0.000000 0.001224
68 F 6 XY -0.003022 0.008918 0.000000 0.000000 -0.009316
69 F 6 XZ 0.000000 0.000000 -0.003167 0.004466 0.000000
70 F 6 YZ 0.000000 0.000000 0.010996 -0.008558 0.000000
71 H 7 S -0.102517 0.120338 -0.208850 -0.095219 0.015322
72 H 7 S -0.023935 0.037648 -0.061914 -0.053438 0.003084
73 H 7 X 0.004669 0.002478 -0.003202 -0.004537 0.002227
74 H 7 Y -0.002818 -0.004432 -0.006667 0.000243 -0.000309
75 H 7 Z 0.005926 -0.006019 0.003230 0.000448 -0.000178
76 H 8 S -0.102517 0.120338 0.208850 0.095219 0.015322
77 H 8 S -0.023935 0.037648 0.061914 0.053438 0.003084
78 H 8 X 0.004669 0.002478 0.003202 0.004537 0.002227
79 H 8 Y -0.002818 -0.004432 0.006667 -0.000243 -0.000309
80 H 8 Z -0.005926 0.006019 0.003230 0.000448 0.000178
16 17 18 19 20
-0.2923 -0.2779 -0.0282 0.0131 0.0370
A' A'' A' A' A''
1 C 1 S 0.017508 0.000000 -0.055468 -0.085724 0.000000
2 C 1 S -0.053181 0.000000 0.161738 0.159581 0.000000
3 C 1 S -0.045518 0.000000 0.195392 1.162111 0.000000
4 C 1 X -0.262457 0.000000 -0.136826 -0.152683 0.000000
5 C 1 Y -0.082015 0.000000 0.379979 -0.079982 0.000000
6 C 1 Z 0.000000 -0.202029 0.000000 0.000000 -0.289328
7 C 1 X -0.069917 0.000000 -0.201534 -0.346678 0.000000
8 C 1 Y -0.027579 0.000000 0.508265 -0.184649 0.000000
9 C 1 Z 0.000000 -0.037650 0.000000 0.000000 -0.665479
10 C 1 XX -0.019875 0.000000 0.006409 0.011478 0.000000
11 C 1 YY 0.013260 0.000000 -0.030310 -0.002498 0.000000
12 C 1 ZZ 0.006615 0.000000 0.023901 -0.008980 0.000000
13 C 1 XY 0.010796 0.000000 0.035298 -0.000848 0.000000
14 C 1 XZ 0.000000 0.007876 0.000000 0.000000 -0.024725
15 C 1 YZ 0.000000 0.019291 0.000000 0.000000 -0.019070
16 C 2 S 0.018923 0.000000 -0.022806 -0.074247 0.000000
17 C 2 S -0.055681 0.000000 0.080327 0.129443 0.000000
18 C 2 S -0.076304 0.000000 0.023778 1.119415 0.000000
19 C 2 X 0.273743 0.000000 0.057905 0.142259 0.000000
20 C 2 Y -0.042806 0.000000 0.247838 -0.112733 0.000000
21 C 2 Z 0.000000 0.210385 0.000000 0.000000 -0.289522
22 C 2 X 0.102367 0.000000 0.108953 0.329997 0.000000
23 C 2 Y -0.007236 0.000000 0.388919 -0.209747 0.000000
24 C 2 Z 0.000000 0.046260 0.000000 0.000000 -0.661504
25 C 2 XX -0.015673 0.000000 0.012763 0.010100 0.000000
26 C 2 YY 0.009786 0.000000 -0.033849 0.000309 0.000000
27 C 2 ZZ 0.005888 0.000000 0.021087 -0.010409 0.000000
28 C 2 XY -0.013089 0.000000 -0.032892 0.002132 0.000000
29 C 2 XZ 0.000000 0.009783 0.000000 0.000000 0.026858
30 C 2 YZ 0.000000 -0.020200 0.000000 0.000000 -0.016032
31 F 3 S 0.004027 0.000000 0.046296 0.000184 0.000000
32 F 3 S -0.012652 0.000000 -0.088929 0.004103 0.000000
33 F 3 S -0.001605 0.000000 -0.340840 -0.023972 0.000000
34 F 3 X -0.326093 0.000000 0.089996 -0.032088 0.000000
35 F 3 Y 0.062813 0.000000 0.219540 0.066223 0.000000
36 F 3 Z 0.000000 -0.375265 0.000000 0.000000 0.064530
37 F 3 X -0.242524 0.000000 0.097129 -0.051156 0.000000
38 F 3 Y 0.046849 0.000000 0.204272 0.088592 0.000000
39 F 3 Z 0.000000 -0.256822 0.000000 0.000000 0.086298
40 F 3 XX 0.003189 0.000000 -0.000558 -0.000356 0.000000
41 F 3 YY -0.002672 0.000000 0.000601 0.003325 0.000000
42 F 3 ZZ -0.000517 0.000000 -0.000042 -0.002969 0.000000
43 F 3 XY 0.002660 0.000000 0.000635 -0.001979 0.000000
44 F 3 XZ 0.000000 0.001560 0.000000 0.000000 0.005075
45 F 3 YZ 0.000000 0.004614 0.000000 0.000000 0.004343
46 H 4 S 0.106126 -0.208209 0.061476 -0.043405 -0.093763
47 H 4 S 0.059781 -0.109360 0.170430 -0.730575 -1.023610
48 H 4 X 0.004630 0.002805 0.007171 0.002180 -0.007027
49 H 4 Y -0.000630 -0.002569 0.009829 0.004476 0.009911
50 H 4 Z 0.004604 -0.001770 -0.006631 0.014116 0.010248