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----- GAMESS execution script 'rungms' -----
This job is running on host d12chas536.crc.nd.edu
under operating system Linux at Wed Oct 9 10:27:31 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 53203616 1896501452 3% /
GAMESS temporary binary files will be written to /tmp/478642.1.debug
GAMESS supplementary output files will be written to /afs/crc.nd.edu/user/w/wschnei1/scr
Copying input file qnr-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 qnr-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 Wed Oct 9 10:27:32 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> $STATPT METHOD=NR $END
INPUT CARD> $BASIS GBASIS=PCseg-1 $END
INPUT CARD> $DATA
INPUT CARD>FCH2CH2F zmatrix optimization near saddle point, no hessian
INPUT CARD>C1
INPUT CARD> C
INPUT CARD> C 1 1.5256029
INPUT CARD> F 2 1.4018052 1 110.3919125
INPUT CARD> H 2 1.1066523 1 112.5759655 3 119.5903058 0
INPUT CARD> H 2 1.1070172 1 108.5521191 3 -119.1579857 0
INPUT CARD> F 1 1.4018888 2 110.3079213 3 120.0000000 0
INPUT CARD> H 1 1.1065092 2 112.5372024 6 119.5247291 0
INPUT CARD> H 1 1.1069911 2 108.5976341 6 -119.1645584 0
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 zmatrix optimization near saddle point, no hessian
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
YOUR FULLY SUBSTITUTED Z-MATRIX IS
C
C 1 1.5256029
F 2 1.4018052 1 110.3919
H 2 1.1066523 1 112.5760 3 119.5903 0
H 2 1.1070172 1 108.5521 3 -119.1580 0
F 1 1.4018888 2 110.3079 3 120.0000 0
H 1 1.1065092 2 112.5372 6 119.5247 0
H 1 1.1069911 2 108.5976 6 -119.1646 0
THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
IXX= 21.269 IYY= 129.066 IZZ= 129.579
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 -1.1439040992 0.8907287673 0.6712276583
C 6.0 1.1428545199 -0.8646379208 0.7020038356
F 9.0 3.1844184277 0.2568818346 -0.5595658572
H 1.0 1.7881971622 -1.3085276478 2.6410508616
H 1.0 0.6337974196 -2.6382332676 -0.2836500542
F 9.0 -3.1835598606 -0.2777340540 -0.5505267641
H 1.0 -1.7892484580 1.4000051405 2.5938419853
H 1.0 -0.6364337185 2.6291794579 -0.3758395932
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 F 4 H 5 H
1 C 0.0000000 1.5256029 * 2.4047593 * 2.2019211 * 2.1511942 *
2 C 1.5256029 * 0.0000000 1.4018052 * 1.1066523 * 1.1070172 *
3 F 2.4047593 * 1.4018052 * 0.0000000 2.0250202 * 2.0469988 *
4 H 2.2019211 * 1.1066523 * 2.0250202 * 0.0000000 1.8065519 *
5 H 2.1511942 * 1.1070172 * 2.0469988 * 1.8065519 * 0.0000000
6 F 1.4018888 * 2.4036038 * 3.3816473 3.1736111 2.3792621 *
7 H 1.1065092 * 2.2013320 * 3.1745375 2.3746145 * 2.9204871 *
8 H 1.1069911 * 2.1517659 * 2.3819127 * 2.9218061 * 2.8677122 *
6 F 7 H 8 H
1 C 1.4018888 * 1.1065092 * 1.1069911 *
2 C 2.4036038 * 2.2013320 * 2.1517659 *
3 F 3.3816473 3.1745375 2.3819127 *
4 H 3.1736111 2.3746145 * 2.9218061 *
5 H 2.3792621 * 2.9204871 * 2.8677122 *
6 F 0.0000000 2.0251640 * 2.0473425 *
7 H 2.0251640 * 0.0000000 1.8068796 *
8 H 2.0473425 * 1.8068796 * 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
19 S 40 12.2518000 0.037217389296
19 S 41 1.8687100 0.253808206955
19 S 42 0.4182080 0.797386763917
20 S 43 0.1061000 1.000000000000
21 P 44 1.0000000 1.000000000000
H
22 S 45 12.2518000 0.037217389296
22 S 46 1.8687100 0.253808206955
22 S 47 0.4182080 0.797386763917
23 S 48 0.1061000 1.000000000000
24 P 49 1.0000000 1.000000000000
F
25 S 50 2931.5500000 0.005390132259
25 S 51 441.1250000 0.040296704072
25 S 52 100.2320000 0.180202178717
25 S 53 27.8655000 0.465064284210
25 S 54 8.4447000 0.452433138251
26 S 55 13.6123000 -0.151660908297
26 S 56 1.2612200 1.053515343452
27 S 57 0.3708000 1.000000000000
28 P 58 21.9305000 0.070356827475
28 P 59 4.7855200 0.356742371235
28 P 60 1.2837800 0.719732016372
29 P 61 0.3115580 1.000000000000
30 D 62 1.1000000 1.000000000000
H
31 S 63 12.2518000 0.037217389296
31 S 64 1.8687100 0.253808206955
31 S 65 0.4182080 0.797386763917
32 S 66 0.1061000 1.000000000000
33 P 67 1.0000000 1.000000000000
H
34 S 68 12.2518000 0.037217389296
34 S 69 1.8687100 0.253808206955
34 S 70 0.4182080 0.797386763917
35 S 71 0.1061000 1.000000000000
36 P 72 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 124.7271028766
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 4 2
5 2 4 2 1
6 3 4 2 1 3
7 1 5 2
8 2 5 2 1
9 3 5 2 1 3
10 1 6 1
11 2 6 1 2
12 3 6 1 2 3
13 1 7 1
14 2 7 1 2
15 3 7 1 2 6
16 1 8 1
17 2 8 1 2
18 3 8 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 2.8829714 1.5256029
2 STRETCH 3 2 2.6490277 1.4018052
3 BEND 3 2 1 1.9267023 110.3919125
4 STRETCH 4 2 2.0912696 1.1066523
5 BEND 4 2 1 1.9648213 112.5759655
6 TORSION 4 2 1 3 2.0872446 119.5903058
7 STRETCH 5 2 2.0919592 1.1070172
8 BEND 5 2 1 1.8945919 108.5521191
9 TORSION 5 2 1 3 -2.0796992 -119.1579857
10 STRETCH 6 1 2.6491857 1.4018888
11 BEND 6 1 2 1.9252364 110.3079213
12 TORSION 6 1 2 3 2.0943951 120.0000000
13 STRETCH 7 1 2.0909992 1.1065092
14 BEND 7 1 2 1.9641447 112.5372024
15 TORSION 7 1 2 6 2.0861001 119.5247291
16 STRETCH 8 1 2.0919098 1.1069911
17 BEND 8 1 2 1.8953863 108.5976341
18 TORSION 8 1 2 6 -2.0798139 -119.1645584
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
-- 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 = 76
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.05 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 15.15%
-----------------------------
STATIONARY POINT LOCATION RUN
-----------------------------
OBTAINING INITIAL HESSIAN, HESS=GUESS
DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS
1 0.3703 2 0.3256 3 0.2361 4 0.3353 5 0.2234
6 0.2500 7 0.3351 8 0.2233 9 0.2500 10 0.3255
11 0.2361 12 0.2500 13 0.3354 14 0.2234 15 0.2500
16 0.3351 17 0.2233 18 0.2500
PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
METHOD =NR UPHESS =POWELL
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 ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.6053280246 0.4713533989 0.3551984058
C 6.0 0.6047726111 -0.4575467165 0.3714844587
F 9.0 1.6851217840 0.1359360226 -0.2961095211
H 1.0 0.9462732554 -0.6924430612 1.3975840300
H 1.0 0.3353911751 -1.3960930234 -0.1501011554
F 9.0 -1.6846674498 -0.1469705427 -0.2913262387
H 1.0 -0.9468295772 0.7408508692 1.3726021668
H 1.0 -0.3367862445 1.3913019533 -0.1988857621
--------------------
INTERNAL COORDINATES
--------------------
- - ATOMS - - COORDINATE COORDINATE
NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG)
----------------------------------------------------------------
1 STRETCH 2 1 2.8829714 1.5256029
2 STRETCH 3 2 2.6490277 1.4018052
3 BEND 3 2 1 1.9267023 110.3919125
4 STRETCH 4 2 2.0912696 1.1066523
5 BEND 4 2 1 1.9648213 112.5759655
6 TORSION 4 2 1 3 2.0872446 119.5903058
7 STRETCH 5 2 2.0919592 1.1070172
8 BEND 5 2 1 1.8945919 108.5521191
9 TORSION 5 2 1 3 -2.0796992 -119.1579857
10 STRETCH 6 1 2.6491857 1.4018888
11 BEND 6 1 2 1.9252364 110.3079213
12 TORSION 6 1 2 3 2.0943951 120.0000000
13 STRETCH 7 1 2.0909992 1.1065092
14 BEND 7 1 2 1.9641447 112.5372024
15 TORSION 7 1 2 6 2.0861001 119.5247291
16 STRETCH 8 1 2.0919098 1.1069911
17 BEND 8 1 2 1.8953863 108.5976341
18 TORSION 8 1 2 6 -2.0798139 -119.1645584
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
C
C 1 1.5256029
F 2 1.4018052 1 110.3919125
H 2 1.1066523 1 112.5759655 3 119.5903058 0
H 2 1.1070172 1 108.5521191 3 -119.1579857 0
F 1 1.4018888 2 110.3079213 3 120.0000000 0
H 1 1.1065092 2 112.5372024 6 119.5247291 0
H 1 1.1069911 2 108.5976341 6 -119.1645584 0
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 13.89%
-------------
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 = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 16.28%
----------------------
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: 3217 INTEGRALS, T= 0.00
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 = 3190
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 5650
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 8571
II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 5472
II,JST,KST,LST = 12 1 1 1 NREC = 3 INTLOC = 8139
II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 6013
II,JST,KST,LST = 14 1 1 1 NREC = 8 INTLOC = 4173
II,JST,KST,LST = 15 1 1 1 NREC = 9 INTLOC = 4908
II,JST,KST,LST = 16 1 1 1 NREC = 10 INTLOC = 7752
II,JST,KST,LST = 17 1 1 1 NREC = 14 INTLOC = 9486
II,JST,KST,LST = 18 1 1 1 NREC = 20 INTLOC = 427
II,JST,KST,LST = 19 1 1 1 NREC = 34 INTLOC =10962
II,JST,KST,LST = 20 1 1 1 NREC = 37 INTLOC =14143
II,JST,KST,LST = 21 1 1 1 NREC = 41 INTLOC = 5679
II,JST,KST,LST = 22 1 1 1 NREC = 52 INTLOC =14382
II,JST,KST,LST = 23 1 1 1 NREC = 57 INTLOC = 5145
II,JST,KST,LST = 24 1 1 1 NREC = 62 INTLOC = 25
II,JST,KST,LST = 25 1 1 1 NREC = 77 INTLOC = 7435
II,JST,KST,LST = 26 1 1 1 NREC = 80 INTLOC =11404
II,JST,KST,LST = 27 1 1 1 NREC = 85 INTLOC = 1657
II,JST,KST,LST = 28 1 1 1 NREC = 91 INTLOC = 3243
II,JST,KST,LST = 29 1 1 1 NREC = 106 INTLOC = 5096
II,JST,KST,LST = 30 1 1 1 NREC = 129 INTLOC = 5559
II,JST,KST,LST = 31 1 1 1 NREC = 174 INTLOC = 8163
II,JST,KST,LST = 32 1 1 1 NREC = 185 INTLOC = 5035
II,JST,KST,LST = 33 1 1 1 NREC = 196 INTLOC =14421
II,JST,KST,LST = 34 1 1 1 NREC = 229 INTLOC =11660
II,JST,KST,LST = 35 1 1 1 NREC = 243 INTLOC = 3515
II,JST,KST,LST = 36 1 1 1 NREC = 257 INTLOC = 7316
SCHWARZ INEQUALITY TEST SKIPPED 18021 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 4497032
300 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.49 TOTAL CPU TIME = 0.6 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 56.00%
--------------------------
R-PBE SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 124.7271028766
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 -276.1213913256 -276.1213913256 0.175979653 0.745716002
* * * INITIATING DIIS PROCEDURE * * *
2 1 0 -276.7875889769 -0.6661976513 0.074159420 0.075853779
3 2 0 -276.8280765974 -0.0404876205 0.036527794 0.034068485
4 3 0 -276.8399689925 -0.0118923950 0.008852628 0.011340719
5 4 0 -276.8407169626 -0.0007479701 0.001556457 0.001796208
CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON.
* * * INITIATING DIIS PROCEDURE * * *
6 5 0 -277.8981567950 -1.0574398324 0.090666721 0.085752263
7 6 0 -277.9140988033 -0.0159420083 0.060863293 0.043167724
8 7 0 -277.9128019022 0.0012969011 0.035422534 0.040335522
9 8 0 -277.9260380063 -0.0132361041 0.004437953 0.004605795
10 9 0 -277.9261953121 -0.0001573057 0.000784961 0.000922965
11 10 0 -277.9261995949 -0.0000042829 0.000103334 0.000113916
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
12 11 0 -277.9333043943 -0.0071047993 0.002574445 0.003879805
13 12 0 -277.9333851985 -0.0000808043 0.000624663 0.000429622
14 13 0 -277.9333851405 0.0000000581 0.000406491 0.000470157
15 14 0 -277.9333859721 -0.0000008316 0.000058468 0.000050063
16 15 0 -277.9333859846 -0.0000000126 0.000029416 0.000021879
17 16 0 -277.9333859898 -0.0000000052 0.000004516 0.000005553
18 17 0 -277.9333859900 -0.0000000001 0.000000775 0.000000519
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.4 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE ENERGY IS -277.9333859900 AFTER 18 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -32.9230499148
TOTAL ELECTRON NUMBER = 33.9998088902
------------
EIGENVECTORS
------------
1 2 3 4 5
-24.2351 -24.2351 -9.9707 -9.9706 -1.0994
A A A A A
1 C 1 S 0.000017 -0.000143 0.866272 -0.486075 -0.051598
2 C 1 S 0.000082 -0.000629 0.031716 -0.018932 0.096048
3 C 1 S -0.001263 0.010184 -0.015826 0.015488 0.022835
4 C 1 X -0.000516 -0.000890 -0.001138 -0.000153 -0.041975
5 C 1 Y 0.000088 -0.000436 0.000229 0.000572 -0.037351
6 C 1 Z -0.000164 -0.000506 -0.000284 0.000201 -0.034581
7 C 1 X -0.002484 -0.001531 -0.001581 0.003256 -0.001543
8 C 1 Y -0.000983 -0.002790 -0.000544 -0.002278 -0.008062
9 C 1 Z 0.000622 -0.002466 -0.000298 0.000414 -0.002155
10 C 1 XX -0.000077 0.000128 -0.000323 -0.000357 0.007754
11 C 1 YY 0.000081 -0.000081 -0.000092 0.000005 -0.003218
12 C 1 ZZ -0.000004 -0.000047 0.000415 0.000352 -0.004536
13 C 1 XY 0.000108 0.000206 0.000720 0.000517 0.006368
14 C 1 XZ 0.000064 0.000158 -0.000038 0.000003 0.008903
15 C 1 YZ -0.000054 0.000158 0.000033 -0.000040 0.005863
16 C 2 S -0.000116 0.000085 0.486242 0.866179 -0.051619
17 C 2 S -0.000506 0.000379 0.017209 0.032681 0.096088
18 C 2 S 0.008236 -0.006121 -0.005434 -0.021462 0.022832
19 C 2 X 0.001029 0.000011 0.001052 0.000463 0.042030
20 C 2 Y 0.000316 -0.000286 -0.000499 0.000355 0.036026
21 C 2 Z -0.000533 0.000117 -0.000121 -0.000333 -0.035874
22 C 2 X 0.002563 0.001406 -0.000345 0.003606 0.001544
23 C 2 Y 0.002836 -0.000458 0.001652 -0.001676 0.007991
24 C 2 Z -0.001946 0.001770 -0.000095 -0.000448 -0.002434
25 C 2 XX 0.000074 -0.000130 -0.000461 0.000139 0.007782
26 C 2 YY -0.000038 0.000118 -0.000076 -0.000058 -0.003601
27 C 2 ZZ -0.000036 0.000012 0.000537 -0.000081 -0.004180
28 C 2 XY 0.000226 -0.000007 0.000884 -0.000066 0.006040
29 C 2 XZ -0.000177 0.000024 -0.000001 0.000025 -0.009132
30 C 2 YZ -0.000111 0.000122 0.000016 -0.000053 -0.005884
31 F 3 S 0.960350 -0.252869 0.000036 0.000053 -0.166883
32 F 3 S 0.032892 -0.008691 0.000157 0.000430 0.339541
33 F 3 S -0.016293 0.004494 -0.000568 -0.000549 0.346918
34 F 3 X -0.000879 0.000225 0.000200 0.000198 -0.055467
35 F 3 Y -0.000504 0.000119 0.000065 0.000078 -0.028532
36 F 3 Z 0.000550 -0.000134 -0.000093 -0.000098 0.033288
37 F 3 X 0.002759 -0.000950 0.000512 0.001185 -0.024906
38 F 3 Y 0.001558 -0.000433 0.000535 0.000886 -0.013424
39 F 3 Z -0.001743 0.000373 -0.000507 -0.000891 0.015453
40 F 3 XX -0.000160 0.000038 -0.000164 -0.000457 0.003635
41 F 3 YY 0.000121 -0.000003 0.000133 0.000239 -0.002059
42 F 3 ZZ 0.000040 -0.000035 0.000031 0.000217 -0.001576
43 F 3 XY -0.000276 0.000117 -0.000440 -0.000556 0.004826
44 F 3 XZ 0.000275 -0.000086 0.000389 0.000713 -0.005671
45 F 3 YZ 0.000146 -0.000011 0.000232 0.000408 -0.003081
46 H 4 S -0.000872 0.000380 -0.000916 -0.000923 0.016684
47 H 4 S -0.000237 -0.000445 0.001820 0.002745 0.000321
48 H 4 X -0.000218 -0.000039 0.000080 0.000243 -0.000530
49 H 4 Y -0.000239 0.000026 -0.000117 -0.000220 0.000892
50 H 4 Z 0.000215 -0.000096 0.000642 0.001083 -0.003830
51 H 5 S -0.000825 0.000641 -0.000755 -0.000850 0.019060
52 H 5 S -0.000093 0.000969 0.002547 0.002633 0.005448
53 H 5 X -0.000223 0.000152 -0.000340 -0.000302 0.000869
54 H 5 Y -0.000280 0.000056 -0.000456 -0.000947 0.004149
55 H 5 Z 0.000173 -0.000043 -0.000293 -0.000496 0.001576
56 F 6 S 0.252863 0.960352 0.000058 -0.000027 -0.166866
57 F 6 S 0.008634 0.032907 0.000357 -0.000285 0.339504
58 F 6 S -0.004112 -0.016391 -0.000766 0.000172 0.346885
59 F 6 X 0.000237 0.000875 -0.000274 0.000065 0.055402
60 F 6 Y 0.000150 0.000517 -0.000101 0.000034 0.029763
61 F 6 Z 0.000149 0.000527 -0.000127 0.000034 0.032265
62 F 6 X -0.000532 -0.002866 -0.001052 0.000746 0.024883
63 F 6 Y -0.000410 -0.001631 -0.000950 0.000494 0.013989
64 F 6 Z -0.000521 -0.001646 -0.000862 0.000479 0.014980
65 F 6 XX -0.000046 -0.000157 -0.000376 0.000304 0.003618
66 F 6 YY 0.000053 0.000098 0.000211 -0.000121 -0.001856
67 F 6 ZZ -0.000007 0.000059 0.000165 -0.000183 -0.001762
68 F 6 XY -0.000037 -0.000308 -0.000691 0.000260 0.005032
69 F 6 XZ -0.000059 -0.000271 -0.000679 0.000397 0.005493
70 F 6 YZ -0.000066 -0.000135 -0.000415 0.000226 0.003102
71 H 7 S -0.000100 -0.000947 -0.001262 0.000311 0.016680
72 H 7 S -0.000505 0.000011 0.002987 -0.001396 0.000316
73 H 7 X 0.000142 0.000170 -0.000195 0.000166 0.000530
74 H 7 Y 0.000096 0.000230 0.000252 -0.000147 -0.001024
75 H 7 Z 0.000019 0.000226 0.001104 -0.000585 -0.003797
76 H 8 S 0.000153 -0.001034 -0.001089 0.000333 0.019031
77 H 8 S 0.000799 -0.000554 0.003546 -0.000920 0.005428
78 H 8 X -0.000023 0.000269 0.000447 -0.000080 -0.000871
79 H 8 Y 0.000091 0.000278 0.000865 -0.000561 -0.004090
80 H 8 Z 0.000044 0.000163 -0.000539 0.000291 0.001718
6 7 8 9 10
-1.0932 -0.7005 -0.5819 -0.4677 -0.4668
A A A A A
1 C 1 S -0.039028 -0.149691 0.125852 -0.002536 0.002774
2 C 1 S 0.075804 0.308112 -0.274600 -0.001749 0.001309
3 C 1 S -0.007429 0.175365 -0.135544 0.018807 -0.038485
4 C 1 X -0.064512 0.097529 0.076004 -0.053450 -0.159035
5 C 1 Y -0.030092 -0.041687 -0.109853 0.038397 -0.227290
6 C 1 Z -0.031253 0.022595 -0.006516 0.292246 0.000215
7 C 1 X -0.015593 0.036711 0.008000 -0.037191 -0.027433
8 C 1 Y 0.006203 0.000014 -0.045020 -0.007096 -0.086351
9 C 1 Z -0.004120 0.012822 -0.020626 0.114438 0.032915
10 C 1 XX 0.004125 0.002265 -0.000497 0.001224 -0.002141
11 C 1 YY -0.002189 0.002148 0.004001 -0.002815 0.006376
12 C 1 ZZ -0.001936 -0.004413 -0.003505 0.001592 -0.004235
13 C 1 XY 0.010193 -0.008776 -0.008530 -0.002380 0.007075
14 C 1 XZ 0.009844 -0.000248 -0.000958 -0.001695 0.007011
15 C 1 YZ 0.005248 -0.000324 0.000320 -0.007695 0.008779
16 C 2 S 0.039010 -0.149647 -0.125885 -0.002555 -0.002695
17 C 2 S -0.075764 0.307994 0.274672 -0.001729 -0.001440
18 C 2 S 0.007436 0.175485 0.135520 0.018917 0.038316
19 C 2 X -0.064600 -0.097564 0.075905 0.052675 -0.160048
20 C 2 Y -0.028878 0.042456 -0.109577 -0.029269 -0.226419
21 C 2 Z 0.032277 0.021078 0.010320 0.293184 0.006534
22 C 2 X -0.015605 -0.036783 0.007906 0.037060 -0.027777
23 C 2 Y 0.006340 0.000514 -0.044242 0.010604 -0.087293
24 C 2 Z 0.003898 0.012803 0.022209 0.113966 -0.030354
25 C 2 XX -0.004150 0.002271 0.000506 0.001233 0.002097
26 C 2 YY 0.002533 0.002155 -0.003975 -0.002360 -0.005774
27 C 2 ZZ 0.001617 -0.004426 0.003469 0.001127 0.003678
28 C 2 XY -0.009828 -0.008761 0.008480 -0.002355 -0.006821
29 C 2 XZ 0.010203 0.000550 -0.001251 0.001798 0.007271
30 C 2 YZ 0.005207 0.000054 0.000621 0.007873 0.009137
31 F 3 S 0.170168 0.060164 0.046892 -0.017368 -0.034951
32 F 3 S -0.345911 -0.130807 -0.102954 0.036148 0.073174
33 F 3 S -0.357529 -0.154297 -0.124470 0.055996 0.110149
34 F 3 X 0.053583 -0.087644 -0.110813 0.214356 0.259538
35 F 3 Y 0.028953 -0.026232 -0.121124 0.057454 0.009102
36 F 3 Z -0.033424 0.045352 0.092679 0.089508 -0.197468
37 F 3 X 0.026202 -0.049002 -0.066895 0.131125 0.160489
38 F 3 Y 0.012153 -0.018057 -0.073137 0.031936 0.004274
39 F 3 Z -0.015664 0.025722 0.056248 0.052992 -0.118686
40 F 3 XX -0.003486 0.003642 0.000365 -0.009482 -0.005876
41 F 3 YY 0.002055 -0.002282 0.000069 0.000957 0.006464
42 F 3 ZZ 0.001431 -0.001360 -0.000435 0.008525 -0.000588
43 F 3 XY -0.004722 0.002354 0.007175 -0.004267 -0.000076
44 F 3 XZ 0.005596 -0.004054 -0.004765 -0.001265 0.009033
45 F 3 YZ 0.002962 -0.001463 -0.004487 -0.002131 0.001779
46 H 4 S -0.015506 0.110593 0.156480 0.204211 0.007544
47 H 4 S -0.001799 -0.002653 0.006607 0.031411 0.014170
48 H 4 X 0.000663 -0.004974 -0.003039 -0.004259 -0.002985
49 H 4 Y -0.001191 0.002581 0.000575 0.003506 -0.004545
50 H 4 Z 0.003331 -0.009782 -0.012251 -0.007460 -0.000067
51 H 5 S -0.011941 0.107713 0.165225 -0.082475 0.158247
52 H 5 S 0.003165 -0.011099 0.018515 0.007230 0.006941
53 H 5 X -0.001971 0.001697 0.004279 0.000765 -0.002039
54 H 5 Y -0.002304 0.009304 0.010209 -0.006581 0.005551
55 H 5 Z -0.001040 0.005699 0.007068 0.003589 0.005246
56 F 6 S -0.170184 0.060222 -0.046828 -0.017239 0.034991
57 F 6 S 0.345939 -0.130938 0.102808 0.035883 -0.073262
58 F 6 S 0.357576 -0.154441 0.124308 0.055562 -0.110281
59 F 6 X 0.053530 0.087690 -0.110425 -0.213378 0.260341
60 F 6 Y 0.030195 0.027928 -0.124483 -0.054664 0.016111
61 F 6 Z 0.032393 0.044469 -0.088307 0.092345 0.196474
62 F 6 X 0.026180 0.049042 -0.066658 -0.130541 0.161006
63 F 6 Y 0.012736 0.019009 -0.075173 -0.030289 0.008459
64 F 6 Z 0.015241 0.025115 -0.053613 0.054611 0.118137
65 F 6 XX 0.003470 0.003641 -0.000338 -0.009454 0.005927
66 F 6 YY -0.001860 -0.002190 -0.000363 0.001056 -0.006362
67 F 6 ZZ -0.001610 -0.001451 0.000702 0.008398 0.000435
68 F 6 XY 0.004927 0.002502 -0.007339 -0.004241 0.000409
69 F 6 XZ 0.005423 0.003974 -0.004499 0.001449 0.009014
70 F 6 YZ 0.002989 0.001503 -0.004463 0.002444 0.002048
71 H 7 S 0.015515 0.110716 -0.156467 0.204415 -0.008577
72 H 7 S 0.001798 -0.002670 -0.006614 0.031422 -0.014348
73 H 7 X 0.000663 0.004980 -0.003037 0.004253 -0.002992
74 H 7 Y -0.001306 -0.002917 0.000992 -0.003778 -0.004535
75 H 7 Z -0.003290 -0.009697 0.012223 -0.007341 0.000268
76 H 8 S 0.011959 0.107749 -0.165224 -0.083308 -0.158163
77 H 8 S -0.003164 -0.011068 -0.018497 0.007141 -0.007052
78 H 8 X -0.001963 -0.001686 0.004276 -0.000774 -0.002019
79 H 8 Y -0.002273 -0.009104 0.009960 0.006735 0.005343
80 H 8 Z 0.001118 0.006021 -0.007421 0.003332 -0.005463
11 12 13 14 15
-0.4430 -0.4080 -0.4063 -0.3368 -0.3026
A A A A A
1 C 1 S -0.004461 0.009505 0.010598 0.032936 0.001152
2 C 1 S 0.004367 -0.012117 -0.019063 -0.069063 -0.005689
3 C 1 S 0.021312 -0.043760 -0.041907 -0.145565 0.000783
4 C 1 X 0.288035 -0.008348 0.026824 -0.059229 0.002478
5 C 1 Y -0.082464 -0.276456 0.001078 -0.028470 0.131768
6 C 1 Z 0.034868 0.041944 -0.251833 -0.033303 -0.131554
7 C 1 X 0.081012 0.021996 0.027593 -0.051679 -0.014748
8 C 1 Y -0.063030 -0.102391 0.013565 0.016390 0.049681
9 C 1 Z 0.000320 0.031650 -0.094021 -0.015302 -0.032321
10 C 1 XX -0.010550 0.011204 0.000277 0.019338 0.000148
11 C 1 YY 0.010278 -0.003016 -0.001663 -0.011026 0.013821
12 C 1 ZZ 0.000271 -0.008188 0.001386 -0.008311 -0.013969
13 C 1 XY -0.011259 0.009524 0.002660 -0.005254 0.009374
14 C 1 XZ -0.009261 0.004100 0.019363 0.004356 -0.013753
15 C 1 YZ -0.002911 0.008351 -0.001867 -0.006969 -0.005203
16 C 2 S -0.004477 0.009664 -0.010450 -0.032998 0.001119
17 C 2 S 0.004393 -0.012402 0.018898 0.069179 -0.005596
18 C 2 S 0.021389 -0.044287 0.041229 0.145764 0.000766
19 C 2 X -0.287638 0.008116 0.026752 -0.059373 -0.002302
20 C 2 Y 0.084347 0.277724 0.015035 -0.027356 -0.135938
21 C 2 Z 0.031732 0.027499 0.252390 0.034385 -0.125844
22 C 2 X -0.080940 -0.022497 0.027207 -0.051676 0.014828
23 C 2 Y 0.063284 0.103297 0.018832 0.016948 -0.050787
24 C 2 Z -0.001945 0.026373 0.094082 0.014679 -0.030317
25 C 2 XX -0.010570 0.011211 -0.000077 -0.019353 0.000097
26 C 2 YY 0.010467 -0.003559 0.001498 0.010586 0.014048
27 C 2 ZZ 0.000103 -0.007652 -0.001422 0.008766 -0.014145
28 C 2 XY -0.010870 0.009428 -0.001817 0.005404 0.009806
29 C 2 XZ 0.009625 -0.004803 0.019379 0.004142 0.013428
30 C 2 YZ 0.002468 -0.008507 -0.002164 -0.007064 0.003981
31 F 3 S -0.025709 0.008678 -0.007099 -0.000420 0.002955
32 F 3 S 0.052714 -0.015722 0.013591 -0.001787 -0.009487
33 F 3 S 0.077137 -0.024027 0.017563 0.004199 -0.007960
34 F 3 X 0.127387 -0.203901 0.223530 -0.220514 0.130310
35 F 3 Y 0.274419 0.128720 0.169971 0.371905 0.215354
36 F 3 Z -0.199531 0.210685 0.169419 -0.183927 0.329727
37 F 3 X 0.080059 -0.124128 0.142374 -0.152978 0.082386
38 F 3 Y 0.167423 0.081523 0.108929 0.251068 0.156055
39 F 3 Z -0.123195 0.135078 0.111321 -0.126055 0.232787
40 F 3 XX 0.003880 0.005178 -0.007583 0.009461 -0.003233
41 F 3 YY -0.002616 -0.008735 -0.002253 -0.006352 -0.001370
42 F 3 ZZ -0.001264 0.003556 0.009835 -0.003109 0.004603
43 F 3 XY -0.008580 -0.003316 -0.007731 -0.004432 -0.004290
44 F 3 XZ 0.005090 -0.008324 -0.003255 0.000398 -0.003688
45 F 3 YZ 0.007451 0.000713 -0.001663 0.006469 -0.000553
46 H 4 S -0.048468 -0.042577 0.205857 0.077579 -0.105732
47 H 4 S -0.010000 -0.017642 0.062128 0.023848 -0.052860
48 H 4 X -0.004648 0.001764 -0.001695 -0.003934 0.004128
49 H 4 Y 0.000282 0.006200 0.003047 -0.001074 -0.004871
50 H 4 Z 0.004519 0.002524 -0.006283 -0.001868 0.000275
51 H 5 S 0.000224 -0.204075 -0.089092 0.058697 0.196437
52 H 5 S 0.024608 -0.055959 -0.025445 -0.012735 0.089425
53 H 5 X -0.006842 -0.005564 -0.002206 0.002703 -0.000468
54 H 5 Y 0.000468 -0.004556 -0.005130 0.000484 0.003740
55 H 5 Z -0.000088 -0.005579 0.002997 0.003749 0.002985
56 F 6 S -0.025764 0.008520 0.007227 0.000423 0.002953
57 F 6 S 0.052824 -0.015412 -0.013802 0.001780 -0.009480
58 F 6 S 0.077317 -0.023626 -0.017942 -0.004245 -0.007935
59 F 6 X -0.127468 0.199425 0.226615 -0.221348 -0.130737
60 F 6 Y -0.281714 -0.123230 0.161748 0.378243 -0.204442
61 F 6 Z -0.190117 0.218148 -0.171094 0.169760 0.339520
62 F 6 X -0.080101 0.121283 0.144227 -0.153554 -0.082701
63 F 6 Y -0.171935 -0.078003 0.103574 0.255422 -0.148320
64 F 6 Z -0.117459 0.139887 -0.112396 0.116479 0.239812
65 F 6 XX 0.003897 0.005022 0.007646 -0.009473 -0.003244
66 F 6 YY -0.003086 -0.008790 0.001994 0.006770 -0.001347
67 F 6 ZZ -0.000811 0.003768 -0.009639 0.002702 0.004591
68 F 6 XY -0.008750 -0.003115 0.007557 0.004419 -0.004176
69 F 6 XZ -0.004785 0.008489 -0.003361 0.000209 0.003862
70 F 6 YZ -0.007393 -0.000149 -0.002156 0.006319 0.000808
71 H 7 S -0.048276 -0.038567 -0.206542 -0.077374 -0.107056
72 H 7 S -0.009961 -0.016437 -0.062428 -0.023725 -0.053448
73 H 7 X 0.004664 -0.001721 -0.001722 -0.003918 -0.004153
74 H 7 Y -0.000118 -0.006170 0.003138 -0.001011 0.004887
75 H 7 Z 0.004520 0.002612 0.006227 0.001900 0.000129
76 H 8 S 0.000431 -0.205697 0.085310 -0.058705 0.197384
77 H 8 S 0.024568 -0.056407 0.024416 0.012688 0.089915
78 H 8 X 0.006845 0.005596 -0.002094 0.002677 0.000473
79 H 8 Y -0.000467 0.004458 -0.005154 0.000350 -0.003660
80 H 8 Z -0.000057 -0.005681 -0.002918 -0.003753 0.003104
16 17 18 19 20
-0.2880 -0.2843 0.0181 0.0234 0.0578
A A A A A
1 C 1 S -0.000773 0.022765 0.013843 0.051970 0.066066
2 C 1 S 0.000066 -0.062171 -0.059063 -0.079768 -0.145983
3 C 1 S 0.031900 -0.102160 0.269531 -0.878150 -0.809669
4 C 1 X 0.076038 -0.197762 0.236067 0.031272 0.105497
5 C 1 Y 0.063121 0.183578 0.191953 -0.126692 -0.076518
6 C 1 Z -0.181713 0.057879 0.108978 -0.208201 0.213818
7 C 1 X 0.045387 -0.031849 0.452594 0.077970 0.112493
8 C 1 Y 0.000408 0.077182 0.364988 -0.279828 -0.285283
9 C 1 Z -0.049219 0.017921 0.162794 -0.435328 0.489988
10 C 1 XX 0.007016 -0.016062 0.028923 -0.004515 0.001699
11 C 1 YY 0.006633 0.005532 -0.026627 -0.010133 0.009148
12 C 1 ZZ -0.013649 0.010530 -0.002296 0.014647 -0.010847
13 C 1 XY 0.012812 0.012812 0.018978 -0.002847 0.019567
14 C 1 XZ 0.000726 -0.002037 0.016122 -0.016679 0.025362
15 C 1 YZ -0.010974 0.006309 0.027909 0.008322 -0.014786
16 C 2 S 0.000549 0.022810 -0.013562 0.051986 0.064602
17 C 2 S 0.000558 -0.062252 0.058474 -0.079859 -0.143106
18 C 2 S -0.030934 -0.102453 -0.273127 -0.877007 -0.791384
19 C 2 X 0.074113 0.198268 0.236032 -0.031911 -0.104279
20 C 2 Y 0.072233 -0.180867 0.188004 0.118724 0.082504
21 C 2 Z 0.179640 0.066161 -0.116062 -0.212188 0.210624
22 C 2 X 0.044902 0.032088 0.452170 -0.079102 -0.109619
23 C 2 Y 0.003322 -0.076414 0.359416 0.263179 0.297956
24 C 2 Z 0.049279 0.021168 -0.176305 -0.444201 0.478973
25 C 2 XX -0.006871 -0.016113 -0.028979 -0.004445 0.001736
26 C 2 YY -0.007380 0.005061 0.028298 -0.010669 0.009985
27 C 2 ZZ 0.014251 0.011052 0.000681 0.015113 -0.011721
28 C 2 XY -0.012962 0.012787 -0.018323 -0.002216 0.018592
29 C 2 XZ 0.001060 0.001596 0.016834 0.016696 -0.026009
30 C 2 YZ -0.010099 -0.006199 0.026808 -0.007410 0.014050
31 F 3 S 0.003238 -0.000029 0.048807 0.016000 -0.019423
32 F 3 S -0.009385 -0.003126 -0.093961 -0.034568 0.033999
33 F 3 S -0.012091 0.018251 -0.379286 -0.107014 0.174426
34 F 3 X -0.033870 -0.278850 0.171618 0.048991 -0.111295
35 F 3 Y -0.206501 0.272931 0.092343 -0.018694 -0.146640
36 F 3 Z -0.331936 -0.122625 -0.132299 0.031305 0.058683
37 F 3 X -0.031716 -0.198703 0.175565 0.053524 -0.111170
38 F 3 Y -0.141068 0.190481 0.085706 -0.030257 -0.154763
39 F 3 Z -0.231279 -0.080751 -0.125229 0.039294 0.044545
40 F 3 XX 0.001050 0.003979 0.000484 0.002572 -0.004879
41 F 3 YY 0.002433 -0.002798 -0.000406 -0.002092 0.002637
42 F 3 ZZ -0.003483 -0.001181 -0.000078 -0.000480 0.002242
43 F 3 XY 0.001770 -0.001078 0.000883 -0.000315 -0.005729
44 F 3 XZ 0.004013 -0.000286 -0.003568 0.004356 0.000156
45 F 3 YZ -0.000841 0.002262 0.002157 0.001474 0.003847
46 H 4 S 0.203309 0.147536 -0.021341 0.103298 -0.107157
47 H 4 S 0.093319 0.080624 0.038009 1.171874 -0.307965
48 H 4 X -0.001616 0.001413 0.012507 0.006622 -0.012292
49 H 4 Y 0.003065 -0.003221 0.008805 0.000766 0.003859
50 H 4 Z -0.003124 -0.004474 -0.001227 0.018257 0.000120
51 H 5 S -0.186951 0.064598 0.151595 -0.012979 0.115560
52 H 5 S -0.082703 0.068653 0.651142 0.133355 1.201626
53 H 5 X 0.000651 0.002442 0.011420 -0.001869 -0.008293
54 H 5 Y -0.005200 -0.001503 -0.006340 0.001620 -0.016660
55 H 5 Z -0.000009 0.003021 -0.013710 -0.009045 -0.000176
56 F 6 S -0.003276 -0.000058 -0.048790 0.016162 -0.019769
57 F 6 S 0.009524 -0.003028 0.093883 -0.034855 0.034656
58 F 6 S 0.012035 0.018328 0.379355 -0.108392 0.177157
59 F 6 X -0.035444 0.279029 0.171486 -0.049532 0.112807
60 F 6 Y -0.190893 -0.278418 0.097549 0.019354 0.149433