loos/Ec
2
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
beeb195dfe
Ec/output/CRCC23/pyrrole.out

5352 lines
340 KiB
Plaintext
Raw Normal View History

Added GAMESS files
2021-07-26 17:07:27 +02:00
----- GAMESS execution script 'rungms' -----
This job is running on host compute-1-7.local
under operating system Linux at Mon Jul 26 16:38:33 CEST 2021
SLURM has assigned the following compute nodes to this run:
compute-1-7
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/sda5 550373256 73756 522319008 1% /state/partition1
GAMESS temporary binary files will be written to /state/partition1/1174840
GAMESS supplementary output files will be written to /state/partition1/1174840
Copying input file pyrrole.inp to your run's scratch directory...
reading your own /home/scemama/.gmsrc
Distributed Data Interface kickoff program.
Initiating 1 compute processes on 1 nodes to run the following command:
/share/apps/common/gamess/gms14/gamess.00.x pyrrole
******************************************************
* GAMESS VERSION = 5 DEC 2014 (R1) *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
**************** 64 BIT 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, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN,
DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY:
JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
UNIVERSITY OF AARHUS: FRANK JENSEN
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
WEI LI, PIOTR PIECUCH
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
OLIVIER QUINET, BENOIT CHAMPAGNE
UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
INSTITUTE FOR MOLECULAR SCIENCE:
KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN
KYUSHU UNIVERSITY:
HARUYUKI NAKANO,
FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
HIROTOSHI MORI AND EISAKU MIYOSHI
PENNSYLVANIA STATE UNIVERSITY:
TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
SHARON HAMMES-SCHIFFER
WASEDA UNIVERSITY:
MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
NANJING UNIVERSITY: SHUHUA LI
UNIVERSITY OF NEBRASKA:
PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE
N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
MARIA BARYSZ
UNIVERSITY OF COPENHAGEN: CASPER STEINMANN
TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
EXECUTION OF GAMESS BEGUN Mon Jul 26 16:38:34 2021
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL
INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS
INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL
INPUT CARD> MAXIT=100
INPUT CARD> ISPHER=1
INPUT CARD> MULT=1
INPUT CARD> ICHARG=0
INPUT CARD> MPLEVL=0
INPUT CARD> MAXIT=200
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $SYSTEM
INPUT CARD> MEMORY=40000000
INPUT CARD> PARALL=.FALSE.
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $GUESS
INPUT CARD> GUESS=HUCKEL
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $SCF
INPUT CARD> SOSCF=.T.
INPUT CARD> DIIS=.F.
INPUT CARD> NOCONV=.F.
INPUT CARD> SHIFT=.T.
INPUT CARD> DAMP=.T.
INPUT CARD> RSTRCT=.F.
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $BASIS
INPUT CARD> GBASIS=CCD
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $DATA
INPUT CARD>title
INPUT CARD>C1 0
INPUT CARD>C 6.0 0.00000000 1.12145687 0.33167012
INPUT CARD>C 6.0 0.00000000 -1.12145687 0.33167012
INPUT CARD>C 6.0 0.00000000 0.71210775 -0.98166028
INPUT CARD>C 6.0 0.00000000 -0.71210775 -0.98166028
INPUT CARD>N 7.0 0.00000000 0.00000000 1.11621673
INPUT CARD>H 1.0 0.00000000 0.00000000 2.11807071
INPUT CARD>H 1.0 0.00000000 2.10426476 0.76640842
INPUT CARD>H 1.0 0.00000000 -2.10426476 0.76640842
INPUT CARD>H 1.0 0.00000000 1.35853844 -1.84067536
INPUT CARD>H 1.0 0.00000000 -1.35853844 -1.84067536
INPUT CARD> $END
40000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=CCD IGAUSS= 0 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
title
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 0.0000000000 2.1192461913 0.6267656451
C 6.0 0.0000000000 -2.1192461913 0.6267656451
C 6.0 0.0000000000 1.3456885212 -1.8550689422
C 6.0 0.0000000000 -1.3456885212 -1.8550689422
N 7.0 0.0000000000 0.0000000000 2.1093437626
H 1.0 0.0000000000 0.0000000000 4.0025732645
H 1.0 0.0000000000 3.9764838020 1.4483019085
H 1.0 0.0000000000 -3.9764838020 1.4483019085
H 1.0 0.0000000000 2.5672653954 -3.4783720628
H 1.0 0.0000000000 -2.5672653954 -3.4783720628
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 C 4 C 5 N
1 C 0.0000000 2.2429137 * 1.3756466 * 2.2553926 * 1.3686413 *
2 C 2.2429137 * 0.0000000 2.2553926 * 1.3756466 * 1.3686413 *
3 C 1.3756466 * 2.2553926 * 0.0000000 1.4242155 * 2.2154425 *
4 C 2.2553926 * 1.3756466 * 1.4242155 * 0.0000000 2.2154425 *
5 N 1.3686413 * 1.3686413 * 2.2154425 * 2.2154425 * 0.0000000
6 H 2.1092398 * 2.1092398 * 3.1804763 3.1804763 1.0018540 *
7 H 1.0746668 * 3.2548852 2.2346913 * 3.3147697 2.1331423 *
8 H 3.2548852 1.0746668 * 3.3147697 2.2346913 * 2.1331423 *
9 H 2.1852443 * 3.2968867 1.0750719 * 2.2417588 * 3.2540494
10 H 3.2968867 2.1852443 * 2.2417588 * 1.0750719 * 3.2540494
6 H 7 H 8 H 9 H 10 H
1 C 2.1092398 * 1.0746668 * 3.2548852 2.1852443 * 3.2968867
2 C 2.1092398 * 3.2548852 1.0746668 * 3.2968867 2.1852443 *
3 C 3.1804763 2.2346913 * 3.3147697 1.0750719 * 2.2417588 *
4 C 3.1804763 3.3147697 2.2346913 * 2.2417588 * 1.0750719 *
5 N 1.0018540 * 2.1331423 * 2.1331423 * 3.2540494 3.2540494
6 H 0.0000000 2.5009840 * 2.5009840 * 4.1853670 4.1853670
7 H 2.5009840 * 0.0000000 4.2085295 2.7116404 * 4.3345002
8 H 2.5009840 * 4.2085295 0.0000000 4.3345002 2.7116404 *
9 H 4.1853670 2.7116404 * 4.3345002 0.0000000 2.7170769 *
10 H 4.1853670 4.3345002 2.7116404 * 2.7170769 * 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 6665.0000000 0.000691583963
1 S 2 1000.0000000 0.005325796153
1 S 3 228.0000000 0.027060721042
1 S 4 64.7100000 0.101656846141
1 S 5 21.0600000 0.274574823617
1 S 6 7.4950000 0.448294318924
1 S 7 2.7970000 0.284902610715
1 S 8 0.5215000 0.015194859206
2 S 9 6665.0000000 -0.000293269653
2 S 10 1000.0000000 -0.002318035474
2 S 11 228.0000000 -0.011499786039
2 S 12 64.7100000 -0.046826727010
2 S 13 21.0600000 -0.128466168750
2 S 14 7.4950000 -0.301266272463
2 S 15 2.7970000 -0.255630702330
2 S 16 0.5215000 1.093793361012
3 S 17 0.1596000 1.000000000000
4 P 18 9.4390000 0.056979251590
4 P 19 2.0020000 0.313207211501
4 P 20 0.5456000 0.760376741738
5 P 21 0.1517000 1.000000000000
6 D 22 0.5500000 1.000000000000
C
7 S 23 6665.0000000 0.000691583963
7 S 24 1000.0000000 0.005325796153
7 S 25 228.0000000 0.027060721042
7 S 26 64.7100000 0.101656846141
7 S 27 21.0600000 0.274574823617
7 S 28 7.4950000 0.448294318924
7 S 29 2.7970000 0.284902610715
7 S 30 0.5215000 0.015194859206
8 S 31 6665.0000000 -0.000293269653
8 S 32 1000.0000000 -0.002318035474
8 S 33 228.0000000 -0.011499786039
8 S 34 64.7100000 -0.046826727010
8 S 35 21.0600000 -0.128466168750
8 S 36 7.4950000 -0.301266272463
8 S 37 2.7970000 -0.255630702330
8 S 38 0.5215000 1.093793361012
9 S 39 0.1596000 1.000000000000
10 P 40 9.4390000 0.056979251590
10 P 41 2.0020000 0.313207211501
10 P 42 0.5456000 0.760376741738
11 P 43 0.1517000 1.000000000000
12 D 44 0.5500000 1.000000000000
C
13 S 45 6665.0000000 0.000691583963
13 S 46 1000.0000000 0.005325796153
13 S 47 228.0000000 0.027060721042
13 S 48 64.7100000 0.101656846141
13 S 49 21.0600000 0.274574823617
13 S 50 7.4950000 0.448294318924
13 S 51 2.7970000 0.284902610715
13 S 52 0.5215000 0.015194859206
14 S 53 6665.0000000 -0.000293269653
14 S 54 1000.0000000 -0.002318035474
14 S 55 228.0000000 -0.011499786039
14 S 56 64.7100000 -0.046826727010
14 S 57 21.0600000 -0.128466168750
14 S 58 7.4950000 -0.301266272463
14 S 59 2.7970000 -0.255630702330
14 S 60 0.5215000 1.093793361012
15 S 61 0.1596000 1.000000000000
16 P 62 9.4390000 0.056979251590
16 P 63 2.0020000 0.313207211501
16 P 64 0.5456000 0.760376741738
17 P 65 0.1517000 1.000000000000
18 D 66 0.5500000 1.000000000000
C
19 S 67 6665.0000000 0.000691583963
19 S 68 1000.0000000 0.005325796153
19 S 69 228.0000000 0.027060721042
19 S 70 64.7100000 0.101656846141
19 S 71 21.0600000 0.274574823617
19 S 72 7.4950000 0.448294318924
19 S 73 2.7970000 0.284902610715
19 S 74 0.5215000 0.015194859206
20 S 75 6665.0000000 -0.000293269653
20 S 76 1000.0000000 -0.002318035474
20 S 77 228.0000000 -0.011499786039
20 S 78 64.7100000 -0.046826727010
20 S 79 21.0600000 -0.128466168750
20 S 80 7.4950000 -0.301266272463
20 S 81 2.7970000 -0.255630702330
20 S 82 0.5215000 1.093793361012
21 S 83 0.1596000 1.000000000000
22 P 84 9.4390000 0.056979251590
22 P 85 2.0020000 0.313207211501
22 P 86 0.5456000 0.760376741738
23 P 87 0.1517000 1.000000000000
24 D 88 0.5500000 1.000000000000
N
25 S 89 9046.0000000 0.000699617413
25 S 90 1357.0000000 0.005386054630
25 S 91 309.3000000 0.027391021189
25 S 92 87.7300000 0.103150591982
25 S 93 28.5600000 0.278570663317
25 S 94 10.2100000 0.448294849454
25 S 95 3.8380000 0.278085928395
25 S 96 0.7466000 0.015431561233
26 S 97 9046.0000000 -0.000304990096
26 S 98 1357.0000000 -0.002408026379
26 S 99 309.3000000 -0.011944448725
26 S 100 87.7300000 -0.048925992909
26 S 101 28.5600000 -0.134472724725
26 S 102 10.2100000 -0.315112577700
26 S 103 3.8380000 -0.242857832550
26 S 104 0.7466000 1.094382206854
27 S 105 0.2248000 1.000000000000
28 P 106 13.5500000 0.058905676772
28 P 107 2.9170000 0.320461106714
28 P 108 0.7973000 0.753042061792
29 P 109 0.2185000 1.000000000000
30 D 110 0.8170000 1.000000000000
H
31 S 111 13.0100000 0.033498726390
31 S 112 1.9620000 0.234800801174
31 S 113 0.4446000 0.813682957883
32 S 114 0.1220000 1.000000000000
33 P 115 0.7270000 1.000000000000
H
34 S 116 13.0100000 0.033498726390
34 S 117 1.9620000 0.234800801174
34 S 118 0.4446000 0.813682957883
35 S 119 0.1220000 1.000000000000
36 P 120 0.7270000 1.000000000000
H
37 S 121 13.0100000 0.033498726390
37 S 122 1.9620000 0.234800801174
37 S 123 0.4446000 0.813682957883
38 S 124 0.1220000 1.000000000000
39 P 125 0.7270000 1.000000000000
H
40 S 126 13.0100000 0.033498726390
40 S 127 1.9620000 0.234800801174
40 S 128 0.4446000 0.813682957883
41 S 129 0.1220000 1.000000000000
42 P 130 0.7270000 1.000000000000
H
43 S 131 13.0100000 0.033498726390
43 S 132 1.9620000 0.234800801174
43 S 133 0.4446000 0.813682957883
44 S 134 0.1220000 1.000000000000
45 P 135 0.7270000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 45
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 100
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 = 36
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18
NUMBER OF OCCUPIED ORBITALS (BETA ) = 18
TOTAL NUMBER OF ATOMS = 10
THE NUCLEAR REPULSION ENERGY IS 161.2755876211
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE
DFTTYP=NONE TDDFT =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= 1 NOSYM = 0 MAXIT = 200 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= 40000000 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= 40000000 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
DAMPING IN EFFECT
LEVEL SHIFTING IN EFFECT
SOSCF IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 100 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
-------------------------------------------
EQUATION OF MOTION INPUT FOR EXCITED STATES
-------------------------------------------
OPTIONS FOR STATE SELECTION:
GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0
OPTIONS FOR THE EOM-CCSD:
MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07
OPTIONS FOR PROPERTIES:
CCPRP = T CCPRPE = F
OPTIONS FOR INITIAL GUESSES:
MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0
NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS
------------------------------------------
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 95
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 95
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 25.00%
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 40.00%
-------------
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 83620 WORDS.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 100
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 95
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
18 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS).
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 28=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 42.86%
----------------------
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 91431 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 5050 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 = 1862
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2707
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3751
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7128
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12125
II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13688
II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7031
II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1325
II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11622
II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 415
II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13280
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11531
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8149
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6714
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7293
II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12341
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 4202
II,JST,KST,LST = 25 1 1 1 NREC = 56 INTLOC = 2
II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 2878
II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 9467
II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 4706
II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 9245
II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC =14256
II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 5511
II,JST,KST,LST = 32 1 1 1 NREC = 147 INTLOC = 6343
II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC =12835
II,JST,KST,LST = 34 1 1 1 NREC = 180 INTLOC =13245
II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC =10197
II,JST,KST,LST = 36 1 1 1 NREC = 200 INTLOC =14440
II,JST,KST,LST = 37 1 1 1 NREC = 231 INTLOC = 551
II,JST,KST,LST = 38 1 1 1 NREC = 242 INTLOC = 6680
II,JST,KST,LST = 39 1 1 1 NREC = 254 INTLOC =11210
II,JST,KST,LST = 40 1 1 1 NREC = 288 INTLOC =10713
II,JST,KST,LST = 41 1 1 1 NREC = 301 INTLOC =13236
II,JST,KST,LST = 42 1 1 1 NREC = 316 INTLOC = 6300
II,JST,KST,LST = 43 1 1 1 NREC = 354 INTLOC = 2083
II,JST,KST,LST = 44 1 1 1 NREC = 369 INTLOC = 7546
II,JST,KST,LST = 45 1 1 1 NREC = 386 INTLOC = 7382
SCHWARZ INEQUALITY TEST SKIPPED 11683 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6438099
430 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.75 TOTAL CPU TIME = 1.8 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 97.27%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 161.2755876211
MAXIT = 200 NPUNCH= 2
EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY MATRIX CONV= 1.00E-06
SOSCF WILL OPTIMIZE 1386 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF ITERS= 106944 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
1 0 0 -208.2501886170 -208.2501886170 0.203681150 0.000000000 0.000000000 1.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -208.7572687696 -0.5070801526 0.233234536 0.080177227 0.000000000 0.000000000
3 2 0 -208.8013174760 -0.0440487064 0.065754108 0.039249717 0.000000000 0.000000000
4 3 0 -208.8279831517 -0.0266656757 0.006362995 0.003935905 0.000000000 0.000000000
5 4 0 -208.8285331615 -0.0005500098 0.004414639 0.003193482 0.000000000 0.000000000
6 5 0 -208.8286110469 -0.0000778854 0.000488164 0.000586357 0.000000000 0.000000000
7 6 0 -208.8286141416 -0.0000030947 0.000336099 0.000143251 0.000000000 0.000000000
8 7 0 -208.8286145935 -0.0000004518 0.000171062 0.000082513 0.000000000 0.000000000
9 8 0 -208.8286146839 -0.0000000904 0.000068357 0.000026641 0.000000000 0.000000000
10 9 0 -208.8286146986 -0.0000000148 0.000019793 0.000008116 0.000000000 0.000000000
11 10 0 -208.8286147000 -0.0000000013 0.000004006 0.000001851 0.000000000 0.000000000
12 11 0 -208.8286147000 -0.0000000001 0.000001860 0.000000421 0.000000000 0.000000000
13 12 0 -208.8286147000 -0.0000000000 0.000000313 0.000000115 0.000000000 0.000000000
RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX
FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS.
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -208.8286147000 AFTER 13 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-15.6049 -11.2515 -11.2514 -11.2085 -11.2075
A A A A A
1 C 1 S 0.000095 0.708493 0.708364 -0.010991 0.010976
2 C 1 S 0.000076 0.003052 0.002868 -0.000327 0.000260
3 C 1 S 0.003051 -0.005289 -0.000904 0.003020 -0.002439
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y -0.000103 -0.000363 -0.000509 -0.000058 -0.000063
6 C 1 Z 0.000122 0.000568 0.000693 0.000133 0.000011
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y -0.002152 0.000598 -0.002632 -0.001367 0.000977
9 C 1 Z 0.000065 0.002278 -0.000605 -0.001316 0.000611
10 C 1 XX 0.000054 -0.000498 -0.000747 0.000167 -0.000290
11 C 1 YY -0.000095 0.000417 0.000811 -0.000083 0.000280
12 C 1 ZZ 0.000041 0.000081 -0.000064 -0.000083 0.000010
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000247 0.000278 0.000256 -0.000240 0.000318
16 C 2 S 0.000095 -0.708493 0.708364 -0.010991 -0.010976
17 C 2 S 0.000076 -0.003052 0.002868 -0.000327 -0.000260
18 C 2 S 0.003051 0.005289 -0.000904 0.003020 0.002439
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000103 -0.000363 0.000509 0.000058 -0.000063
21 C 2 Z 0.000122 -0.000568 0.000693 0.000133 -0.000011
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.002152 0.000598 0.002632 0.001367 0.000977
24 C 2 Z 0.000065 -0.002278 -0.000605 -0.001316 -0.000611
25 C 2 XX 0.000054 0.000498 -0.000747 0.000167 0.000290
26 C 2 YY -0.000095 -0.000417 0.000811 -0.000083 -0.000280
27 C 2 ZZ 0.000041 -0.000081 -0.000064 -0.000083 -0.000010
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ -0.000247 0.000278 -0.000256 0.000240 0.000318
31 C 3 S -0.000034 0.010502 0.010555 0.708425 -0.708759
32 C 3 S -0.000053 -0.000224 -0.000046 0.003090 -0.003447
33 C 3 S -0.000766 0.001833 -0.000859 -0.005691 0.008682
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y -0.000078 0.000014 -0.000119 0.000023 -0.000013
36 C 3 Z -0.000131 -0.000041 -0.000050 -0.000031 -0.000036
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y 0.000496 0.001347 0.000558 -0.000104 -0.002106
39 C 3 Z -0.000734 0.001769 -0.000614 -0.001269 0.001437
40 C 3 XX -0.000086 0.000261 0.000229 -0.000206 0.000713
41 C 3 YY 0.000065 -0.000064 0.000048 -0.000151 -0.000277
42 C 3 ZZ 0.000021 -0.000197 -0.000277 0.000357 -0.000436
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ -0.000070 0.000373 0.000194 -0.000213 0.000717
46 C 4 S -0.000034 -0.010502 0.010555 0.708425 0.708759
47 C 4 S -0.000053 0.000224 -0.000046 0.003090 0.003447
48 C 4 S -0.000766 -0.001833 -0.000859 -0.005691 -0.008682
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y 0.000078 0.000014 0.000119 -0.000023 -0.000013
51 C 4 Z -0.000131 0.000041 -0.000050 -0.000031 0.000036
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y -0.000496 0.001347 -0.000558 0.000104 -0.002106
54 C 4 Z -0.000734 -0.001769 -0.000614 -0.001269 -0.001437
55 C 4 XX -0.000086 -0.000261 0.000229 -0.000206 -0.000713
56 C 4 YY 0.000065 0.000064 0.000048 -0.000151 0.000277
57 C 4 ZZ 0.000021 0.000197 -0.000277 0.000357 0.000436
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ 0.000070 0.000373 -0.000194 0.000213 0.000717
61 N 5 S 1.001896 0.000000 0.000259 0.000146 0.000000
62 N 5 S 0.003435 0.000000 0.001034 0.000247 0.000000
63 N 5 S -0.008656 0.000000 -0.004935 -0.001541 0.000000
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 N 5 Y 0.000000 0.000239 0.000000 0.000000 -0.000009
66 N 5 Z 0.000039 0.000000 -0.000224 -0.000091 0.000000
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.000000 -0.001914 0.000000 0.000000 0.000560
69 N 5 Z 0.002379 0.000000 0.003361 0.001105 0.000000
70 N 5 XX -0.000188 0.000000 0.000668 -0.000034 0.000000
71 N 5 YY -0.000195 0.000000 -0.000208 -0.000118 0.000000
72 N 5 ZZ 0.000383 0.000000 -0.000459 0.000152 0.000000
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 0.000328 0.000000 0.000000 0.000063
76 H 6 S -0.000582 0.000000 -0.000196 -0.000245 0.000000
77 H 6 S -0.000015 0.000000 -0.000534 -0.000183 0.000000
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
79 H 6 Y 0.000000 0.000282 0.000000 0.000000 -0.000097
80 H 6 Z 0.000725 0.000000 -0.000329 0.000067 0.000000
81 H 7 S -0.000040 -0.000668 -0.000476 0.000199 -0.000243
82 H 7 S 0.000528 0.000319 0.001804 0.000591 -0.000259
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
84 H 7 Y 0.000121 0.000478 0.000548 -0.000126 0.000159
85 H 7 Z -0.000117 0.000006 0.000174 -0.000010 0.000057
86 H 8 S -0.000040 0.000668 -0.000476 0.000199 0.000243
87 H 8 S 0.000528 -0.000319 0.001804 0.000591 0.000259
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
89 H 8 Y -0.000121 0.000478 -0.000548 0.000126 0.000159
90 H 8 Z -0.000117 -0.000006 0.000174 -0.000010 -0.000057
91 H 9 S -0.000156 0.000226 0.000130 -0.000450 0.000814
92 H 9 S -0.000264 0.000165 -0.000122 0.000707 -0.000241
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 9 Y 0.000018 -0.000167 -0.000118 0.000285 -0.000341
95 H 9 Z -0.000017 0.000113 0.000156 -0.000233 0.000551
96 H 10 S -0.000156 -0.000226 0.000130 -0.000450 -0.000814
97 H 10 S -0.000264 -0.000165 -0.000122 0.000707 0.000241
98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
99 H 10 Y -0.000018 -0.000167 0.000118 -0.000285 -0.000341
100 H 10 Z -0.000017 -0.000113 0.000156 -0.000233 -0.000551
6 7 8 9 10
-1.2892 -1.0376 -0.9742 -0.7889 -0.7637
A A A A A
1 C 1 S -0.013215 -0.001407 -0.016818 0.004014 -0.002693
2 C 1 S 0.164636 0.076065 0.262347 -0.150869 0.062287
3 C 1 S 0.041904 0.038770 0.178446 -0.121018 0.047260
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y -0.097630 0.000715 -0.019313 0.019626 -0.021768
6 C 1 Z 0.028633 -0.134099 -0.016583 -0.003478 0.220534
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.013397 0.012898 -0.024673 0.013917 -0.010683
9 C 1 Z 0.018122 -0.037127 -0.029246 0.012306 0.047334
10 C 1 XX -0.012071 -0.002510 -0.010590 0.005328 -0.003688
11 C 1 YY 0.009286 -0.003642 -0.002551 -0.017591 0.010723
12 C 1 ZZ 0.002785 0.006152 0.013141 0.012264 -0.007035
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ -0.015834 0.023007 -0.003696 -0.002372 -0.015597
16 C 2 S -0.013215 -0.001407 0.016818 0.004014 0.002693
17 C 2 S 0.164636 0.076065 -0.262347 -0.150869 -0.062287
18 C 2 S 0.041904 0.038770 -0.178446 -0.121018 -0.047260
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.097630 -0.000715 -0.019313 -0.019626 -0.021768
21 C 2 Z 0.028633 -0.134099 0.016583 -0.003478 -0.220534
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y -0.013397 -0.012898 -0.024673 -0.013917 -0.010683
24 C 2 Z 0.018122 -0.037127 0.029246 0.012306 -0.047334
25 C 2 XX -0.012071 -0.002510 0.010590 0.005328 0.003688
26 C 2 YY 0.009286 -0.003642 0.002551 -0.017591 -0.010723
27 C 2 ZZ 0.002785 0.006152 -0.013141 0.012264 0.007035
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.015834 -0.023007 -0.003696 0.002372 -0.015597
31 C 3 S -0.005969 -0.019524 -0.010587 -0.009088 0.011813
32 C 3 S 0.087654 0.244426 0.133968 0.131590 -0.189849
33 C 3 S 0.062493 0.150291 0.078145 0.126504 -0.177425
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y -0.020680 -0.065234 0.073551 -0.073964 -0.120088
36 C 3 Z 0.050480 0.041198 0.076745 -0.150419 0.011798
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y -0.002053 -0.028122 0.010050 -0.029707 -0.027131
39 C 3 Z 0.016198 0.017239 0.022515 -0.030765 -0.019831
40 C 3 XX -0.005506 -0.012515 -0.004105 -0.002780 0.002359
41 C 3 YY -0.000563 0.013875 -0.012400 0.014059 0.005943
42 C 3 ZZ 0.006069 -0.001361 0.016504 -0.011280 -0.008302
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.000524 0.002266 0.008546 -0.001873 -0.000951
46 C 4 S -0.005969 -0.019524 0.010587 -0.009088 -0.011813
47 C 4 S 0.087654 0.244426 -0.133968 0.131590 0.189849
48 C 4 S 0.062493 0.150291 -0.078145 0.126504 0.177425
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y 0.020680 0.065234 0.073551 0.073964 -0.120088
51 C 4 Z 0.050480 0.041198 -0.076745 -0.150419 -0.011798
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y 0.002053 0.028122 0.010050 0.029707 -0.027131
54 C 4 Z 0.016198 0.017239 -0.022515 -0.030765 0.019831
55 C 4 XX -0.005506 -0.012515 0.004105 -0.002780 -0.002359
56 C 4 YY -0.000563 0.013875 0.012400 0.014059 -0.005943
57 C 4 ZZ 0.006069 -0.001361 -0.016504 -0.011280 0.008302
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ -0.000524 -0.002266 0.008546 0.001873 -0.000951
61 N 5 S -0.016028 0.005847 0.000000 -0.003153 0.000000
62 N 5 S 0.345312 -0.201266 0.000000 0.079327 0.000000
63 N 5 S 0.312125 -0.170743 0.000000 0.083203 0.000000
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 N 5 Y 0.000000 0.000000 0.207061 0.000000 0.262419
66 N 5 Z -0.060953 -0.098172 0.000000 0.305627 0.000000
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.000000 0.000000 0.101471 0.000000 0.144035
69 N 5 Z -0.064099 -0.014378 0.000000 0.109799 0.000000
70 N 5 XX -0.012275 0.000624 0.000000 0.002951 0.000000
71 N 5 YY 0.008154 -0.002372 0.000000 -0.010443 0.000000
72 N 5 ZZ 0.004121 0.001748 0.000000 0.007492 0.000000
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 0.000000 -0.019034 0.000000 -0.008938
76 H 6 S 0.120027 -0.161484 0.000000 0.284630 0.000000
77 H 6 S 0.009307 -0.012502 0.000000 0.059446 0.000000
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
79 H 6 Y 0.000000 0.000000 0.004073 0.000000 0.005844
80 H 6 Z -0.022037 0.025333 0.000000 -0.032506 0.000000
81 H 7 S 0.032900 0.005746 0.125528 -0.079506 0.087733
82 H 7 S -0.011133 -0.003467 0.026064 -0.020827 0.026564
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
84 H 7 Y -0.008052 0.001066 -0.015256 0.007598 -0.009372
85 H 7 Z -0.001301 -0.002081 -0.006859 0.000323 0.000700
86 H 8 S 0.032900 0.005746 -0.125528 -0.079506 -0.087733
87 H 8 S -0.011133 -0.003467 -0.026064 -0.020827 -0.026564
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
89 H 8 Y 0.008052 -0.001066 -0.015256 -0.007598 -0.009372
90 H 8 Z -0.001301 -0.002081 0.006859 0.000323 -0.000700
91 H 9 S 0.012227 0.083005 0.060477 0.131838 -0.176837
92 H 9 S 0.000073 0.010808 0.009600 0.031618 -0.045765
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 9 Y -0.001268 -0.008599 -0.002534 -0.010556 0.010092
95 H 9 Z 0.002244 0.009137 0.008797 0.009430 -0.016081
96 H 10 S 0.012227 0.083005 -0.060477 0.131838 0.176837
97 H 10 S 0.000073 0.010808 -0.009600 0.031618 0.045765
98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
99 H 10 Y 0.001268 0.008599 -0.002534 0.010556 0.010092
100 H 10 Z 0.002244 0.009137 -0.008797 0.009430 0.016081
11 12 13 14 15
-0.7323 -0.5872 -0.5785 -0.5628 -0.5425
A A A A A
1 C 1 S -0.007950 0.000672 0.005404 0.000000 -0.000422
2 C 1 S 0.120400 0.011935 -0.010609 0.000000 -0.078110
3 C 1 S 0.131023 -0.017421 -0.035856 0.000000 -0.131231
4 C 1 X 0.000000 0.000000 0.000000 0.222201 0.000000
5 C 1 Y 0.239457 0.027220 -0.312421 0.000000 0.066350
6 C 1 Z 0.012273 -0.205304 0.015250 0.000000 0.233698
7 C 1 X 0.000000 0.000000 0.000000 0.115877 0.000000
8 C 1 Y 0.056037 0.015198 -0.103926 0.000000 0.048041
9 C 1 Z 0.008199 -0.054822 0.002235 0.000000 0.102208
10 C 1 XX 0.003232 0.002238 -0.004126 0.000000 -0.001828
11 C 1 YY -0.014372 -0.017663 -0.009559 0.000000 0.004182
12 C 1 ZZ 0.011140 0.015424 0.013685 0.000000 -0.002354
13 C 1 XY 0.000000 0.000000 0.000000 -0.024568 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.004030 0.000000
15 C 1 YZ 0.008230 0.021004 -0.029697 0.000000 -0.016833
16 C 2 S -0.007950 0.000672 -0.005404 0.000000 0.000422
17 C 2 S 0.120400 0.011935 0.010609 0.000000 0.078110
18 C 2 S 0.131023 -0.017421 0.035856 0.000000 0.131231
19 C 2 X 0.000000 0.000000 0.000000 0.222201 0.000000
20 C 2 Y -0.239457 -0.027220 -0.312421 0.000000 0.066350
21 C 2 Z 0.012273 -0.205304 -0.015250 0.000000 -0.233698
22 C 2 X 0.000000 0.000000 0.000000 0.115877 0.000000
23 C 2 Y -0.056037 -0.015198 -0.103926 0.000000 0.048041
24 C 2 Z 0.008199 -0.054822 -0.002235 0.000000 -0.102208
25 C 2 XX 0.003232 0.002238 0.004126 0.000000 0.001828
26 C 2 YY -0.014372 -0.017663 0.009559 0.000000 -0.004182
27 C 2 ZZ 0.011140 0.015424 -0.013685 0.000000 0.002354
28 C 2 XY 0.000000 0.000000 0.000000 0.024568 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.004030 0.000000
30 C 2 YZ -0.008230 -0.021004 -0.029697 0.000000 -0.016833
31 C 3 S -0.002458 0.001624 -0.001474 0.000000 -0.004868
32 C 3 S -0.006541 0.022218 0.056252 0.000000 0.007880
33 C 3 S 0.006957 0.025704 0.072587 0.000000 0.077923
34 C 3 X 0.000000 0.000000 0.000000 0.146888 0.000000
35 C 3 Y 0.134285 -0.077057 0.010502 0.000000 0.038775
36 C 3 Z -0.021066 0.262342 0.005035 0.000000 -0.294236
37 C 3 X 0.000000 0.000000 0.000000 0.074436 0.000000
38 C 3 Y 0.045937 -0.021616 -0.009373 0.000000 0.005485
39 C 3 Z -0.007446 0.102465 0.002722 0.000000 -0.073316
40 C 3 XX 0.002291 -0.002174 0.000507 0.000000 -0.001071
41 C 3 YY -0.004283 0.000948 -0.011498 0.000000 0.007699
42 C 3 ZZ 0.001992 0.001226 0.010991 0.000000 -0.006628
43 C 3 XY 0.000000 0.000000 0.000000 -0.005027 0.000000
44 C 3 XZ 0.000000 0.000000 0.000000 0.014209 0.000000
45 C 3 YZ 0.009178 0.000480 -0.013790 0.000000 -0.032294
46 C 4 S -0.002458 0.001624 0.001474 0.000000 0.004868
47 C 4 S -0.006541 0.022218 -0.056252 0.000000 -0.007880
48 C 4 S 0.006957 0.025704 -0.072587 0.000000 -0.077923
49 C 4 X 0.000000 0.000000 0.000000 0.146888 0.000000
50 C 4 Y -0.134285 0.077057 0.010502 0.000000 0.038775
51 C 4 Z -0.021066 0.262342 -0.005035 0.000000 0.294236
52 C 4 X 0.000000 0.000000 0.000000 0.074436 0.000000
53 C 4 Y -0.045937 0.021616 -0.009373 0.000000 0.005485
54 C 4 Z -0.007446 0.102465 -0.002722 0.000000 0.073316
55 C 4 XX 0.002291 -0.002174 -0.000507 0.000000 0.001071
56 C 4 YY -0.004283 0.000948 0.011498 0.000000 -0.007699
57 C 4 ZZ 0.001992 0.001226 -0.010991 0.000000 0.006628
58 C 4 XY 0.000000 0.000000 0.000000 0.005027 0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.014209 0.000000
60 C 4 YZ -0.009178 -0.000480 -0.013790 0.000000 -0.032294
61 N 5 S -0.000659 -0.003416 0.000000 0.000000 0.000000
62 N 5 S -0.068501 -0.061158 0.000000 0.000000 0.000000
63 N 5 S -0.098189 -0.083379 0.000000 0.000000 0.000000
64 N 5 X 0.000000 0.000000 0.000000 0.407872 0.000000
65 N 5 Y 0.000000 0.000000 0.321572 0.000000 0.114202
66 N 5 Z 0.186756 0.285249 0.000000 0.000000 0.000000
67 N 5 X 0.000000 0.000000 0.000000 0.284724 0.000000
68 N 5 Y 0.000000 0.000000 0.169670 0.000000 0.084646
69 N 5 Z 0.087910 0.119511 0.000000 0.000000 0.000000
70 N 5 XX 0.000489 -0.001312 0.000000 0.000000 0.000000
71 N 5 YY 0.004943 -0.017307 0.000000 0.000000 0.000000
72 N 5 ZZ -0.005433 0.018618 0.000000 0.000000 0.000000
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 -0.013219 0.000000
75 N 5 YZ 0.000000 0.000000 -0.018029 0.000000 0.006155
76 H 6 S 0.103540 0.239451 0.000000 0.000000 0.000000
77 H 6 S 0.023594 0.090102 0.000000 0.000000 0.000000
78 H 6 X 0.000000 0.000000 0.000000 0.016816 0.000000
79 H 6 Y 0.000000 0.000000 0.011845 0.000000 0.003449
80 H 6 Z -0.010857 -0.017541 0.000000 0.000000 0.000000
81 H 7 S 0.244211 -0.038355 -0.262768 0.000000 0.078291
82 H 7 S 0.062602 -0.017978 -0.101531 0.000000 0.025681
83 H 7 X 0.000000 0.000000 0.000000 0.008891 0.000000
84 H 7 Y -0.020630 0.005046 0.014324 0.000000 -0.007053
85 H 7 Z -0.012077 -0.006022 0.008420 0.000000 0.002867
86 H 8 S 0.244211 -0.038355 0.262768 0.000000 -0.078291
87 H 8 S 0.062602 -0.017978 0.101531 0.000000 -0.025681
88 H 8 X 0.000000 0.000000 0.000000 0.008891 0.000000
89 H 8 Y 0.020630 -0.005046 0.014324 0.000000 -0.007053
90 H 8 Z -0.012077 -0.006022 -0.008420 0.000000 -0.002867
91 H 9 S 0.065452 -0.205334 0.045123 0.000000 0.249889
92 H 9 S 0.013803 -0.073098 0.022923 0.000000 0.117834
93 H 9 X 0.000000 0.000000 0.000000 0.005385 0.000000
94 H 9 Y -0.002563 0.010201 0.000221 0.000000 -0.012608
95 H 9 Z 0.006090 -0.011661 0.002920 0.000000 0.007590
96 H 10 S 0.065452 -0.205334 -0.045123 0.000000 -0.249889
97 H 10 S 0.013803 -0.073098 -0.022923 0.000000 -0.117834
98 H 10 X 0.000000 0.000000 0.000000 0.005385 0.000000
99 H 10 Y 0.002563 -0.010201 0.000221 0.000000 -0.012608
100 H 10 Z 0.006090 -0.011661 -0.002920 0.000000 -0.007590
16 17 18 19 20
-0.5215 -0.3405 -0.2929 0.1790 0.1933
A A A A A
1 C 1 S -0.000918 0.000000 0.000000 0.020676 0.000000
2 C 1 S -0.006406 0.000000 0.000000 -0.013441 0.000000
3 C 1 S -0.004889 0.000000 0.000000 -0.671853 0.000000
4 C 1 X 0.000000 -0.048048 -0.348788 0.000000 0.308359
5 C 1 Y 0.093477 0.000000 0.000000 -0.104871 0.000000
6 C 1 Z 0.180498 0.000000 0.000000 -0.014368 0.000000
7 C 1 X 0.000000 -0.028912 -0.308814 0.000000 0.615010
8 C 1 Y 0.039989 0.000000 0.000000 -0.200014 0.000000
9 C 1 Z 0.084797 0.000000 0.000000 -0.142960 0.000000
10 C 1 XX -0.000421 0.000000 0.000000 0.008294 0.000000
11 C 1 YY 0.014464 0.000000 0.000000 -0.009464 0.000000
12 C 1 ZZ -0.014043 0.000000 0.000000 0.001171 0.000000
13 C 1 XY 0.000000 -0.007992 0.008361 0.000000 0.017417
14 C 1 XZ 0.000000 0.034266 0.011486 0.000000 -0.002331
15 C 1 YZ 0.017808 0.000000 0.000000 0.001105 0.000000
16 C 2 S -0.000918 0.000000 0.000000 0.020676 0.000000
17 C 2 S -0.006406 0.000000 0.000000 -0.013441 0.000000
18 C 2 S -0.004889 0.000000 0.000000 -0.671853 0.000000
19 C 2 X 0.000000 -0.048048 0.348788 0.000000 0.308359
20 C 2 Y -0.093477 0.000000 0.000000 0.104871 0.000000
21 C 2 Z 0.180498 0.000000 0.000000 -0.014368 0.000000
22 C 2 X 0.000000 -0.028912 0.308814 0.000000 0.615010
23 C 2 Y -0.039989 0.000000 0.000000 0.200014 0.000000
24 C 2 Z 0.084797 0.000000 0.000000 -0.142960 0.000000
25 C 2 XX -0.000421 0.000000 0.000000 0.008294 0.000000
26 C 2 YY 0.014464 0.000000 0.000000 -0.009464 0.000000
27 C 2 ZZ -0.014043 0.000000 0.000000 0.001171 0.000000
28 C 2 XY 0.000000 0.007992 0.008361 0.000000 -0.017417
29 C 2 XZ 0.000000 0.034266 -0.011486 0.000000 -0.002331
30 C 2 YZ -0.017808 0.000000 0.000000 -0.001105 0.000000
31 C 3 S 0.001571 0.000000 0.000000 0.012809 0.000000
32 C 3 S 0.024130 0.000000 0.000000 -0.019379 0.000000
33 C 3 S 0.038308 0.000000 0.000000 -0.326269 0.000000
34 C 3 X 0.000000 -0.316732 -0.213050 0.000000 -0.154015
35 C 3 Y -0.370495 0.000000 0.000000 -0.012806 0.000000
36 C 3 Z -0.065305 0.000000 0.000000 0.034979 0.000000
37 C 3 X 0.000000 -0.249205 -0.182186 0.000000 -0.324574
38 C 3 Y -0.149092 0.000000 0.000000 -0.068989 0.000000
39 C 3 Z -0.019830 0.000000 0.000000 0.098296 0.000000
40 C 3 XX -0.001433 0.000000 0.000000 0.002640 0.000000
41 C 3 YY 0.023023 0.000000 0.000000 -0.005284 0.000000
42 C 3 ZZ -0.021590 0.000000 0.000000 0.002644 0.000000
43 C 3 XY 0.000000 0.018212 -0.019316 0.000000 0.024322
44 C 3 XZ 0.000000 -0.008903 -0.023260 0.000000 0.024599
45 C 3 YZ 0.004534 0.000000 0.000000 -0.009354 0.000000
46 C 4 S 0.001571 0.000000 0.000000 0.012809 0.000000
47 C 4 S 0.024130 0.000000 0.000000 -0.019379 0.000000
48 C 4 S 0.038308 0.000000 0.000000 -0.326269 0.000000
49 C 4 X 0.000000 -0.316732 0.213050 0.000000 -0.154015
50 C 4 Y 0.370495 0.000000 0.000000 0.012806 0.000000
51 C 4 Z -0.065305 0.000000 0.000000 0.034979 0.000000
52 C 4 X 0.000000 -0.249205 0.182186 0.000000 -0.324574
53 C 4 Y 0.149092 0.000000 0.000000 0.068989 0.000000
54 C 4 Z -0.019830 0.000000 0.000000 0.098296 0.000000
55 C 4 XX -0.001433 0.000000 0.000000 0.002640 0.000000
56 C 4 YY 0.023023 0.000000 0.000000 -0.005284 0.000000
57 C 4 ZZ -0.021590 0.000000 0.000000 0.002644 0.000000
58 C 4 XY 0.000000 -0.018212 -0.019316 0.000000 -0.024322
59 C 4 XZ 0.000000 -0.008903 0.023260 0.000000 0.024599
60 C 4 YZ -0.004534 0.000000 0.000000 0.009354 0.000000
61 N 5 S 0.000076 0.000000 0.000000 0.022201 0.000000
62 N 5 S -0.033953 0.000000 0.000000 -0.079461 0.000000
63 N 5 S -0.055256 0.000000 0.000000 -0.695500 0.000000
64 N 5 X 0.000000 0.355995 0.000000 0.000000 -0.300459
65 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
66 N 5 Z -0.012251 0.000000 0.000000 -0.166306 0.000000
67 N 5 X 0.000000 0.335044 0.000000 0.000000 -0.540658
68 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
69 N 5 Z -0.002863 0.000000 0.000000 -0.542505 0.000000
70 N 5 XX -0.001761 0.000000 0.000000 0.003323 0.000000
71 N 5 YY 0.014019 0.000000 0.000000 -0.001133 0.000000
72 N 5 ZZ -0.012258 0.000000 0.000000 -0.002190 0.000000
73 N 5 XY 0.000000 0.000000 -0.027975 0.000000 0.000000
74 N 5 XZ 0.000000 0.002071 0.000000 0.000000 -0.016456
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
76 H 6 S -0.045144 0.000000 0.000000 0.071451 0.000000
77 H 6 S -0.026186 0.000000 0.000000 1.350352 0.000000
78 H 6 X 0.000000 0.017512 0.000000 0.000000 -0.019449
79 H 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000
80 H 6 Z 0.001975 0.000000 0.000000 -0.023948 0.000000
81 H 7 S 0.150777 0.000000 0.000000 0.010240 0.000000
82 H 7 S 0.067738 0.000000 0.000000 0.691837 0.000000
83 H 7 X 0.000000 -0.002485 -0.014002 0.000000 0.021877
84 H 7 Y -0.007418 0.000000 0.000000 -0.014090 0.000000
85 H 7 Z -0.000730 0.000000 0.000000 0.000400 0.000000
86 H 8 S 0.150777 0.000000 0.000000 0.010240 0.000000
87 H 8 S 0.067738 0.000000 0.000000 0.691837 0.000000
88 H 8 X 0.000000 -0.002485 0.014002 0.000000 0.021877
89 H 8 Y 0.007418 0.000000 0.000000 0.014090 0.000000
90 H 8 Z -0.000730 0.000000 0.000000 0.000400 0.000000
91 H 9 S -0.142603 0.000000 0.000000 0.034655 0.000000
92 H 9 S -0.061430 0.000000 0.000000 0.382690 0.000000
93 H 9 X 0.000000 -0.012829 -0.008588 0.000000 -0.009695
94 H 9 Y -0.002310 0.000000 0.000000 -0.001547 0.000000
95 H 9 Z -0.012635 0.000000 0.000000 0.002516 0.000000
96 H 10 S -0.142603 0.000000 0.000000 0.034655 0.000000
97 H 10 S -0.061430 0.000000 0.000000 0.382690 0.000000
98 H 10 X 0.000000 -0.012829 0.008588 0.000000 -0.009695
99 H 10 Y 0.002310 0.000000 0.000000 0.001547 0.000000
100 H 10 Z -0.012635 0.000000 0.000000 0.002516 0.000000
21 22 23 24 25
0.2305 0.2308 0.2471 0.2495 0.2565
A A A A A
1 C 1 S 0.016246 -0.013779 0.000000 0.020809 -0.014190
2 C 1 S -0.034904 0.069503 0.000000 -0.078249 -0.067300
3 C 1 S -0.415717 0.853619 0.000000 -0.606304 0.718489
4 C 1 X 0.000000 0.000000 -0.200246 0.000000 0.000000
5 C 1 Y -0.031166 0.147284 0.000000 -0.065772 -0.007315
6 C 1 Z -0.048585 0.069278 0.000000 -0.050571 0.004162
7 C 1 X 0.000000 0.000000 -0.521515 0.000000 0.000000
8 C 1 Y -0.141799 1.092973 0.000000 -0.863125 -0.819828
9 C 1 Z -0.246708 0.408201 0.000000 -0.386969 -0.137995
10 C 1 XX -0.000321 0.000054 0.000000 -0.004594 -0.019317
11 C 1 YY 0.008352 0.008825 0.000000 0.005030 0.000917
12 C 1 ZZ -0.008031 -0.008880 0.000000 -0.000436 0.018400
13 C 1 XY 0.000000 0.000000 0.000755 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 -0.036036 0.000000 0.000000
15 C 1 YZ 0.001320 0.012559 0.000000 -0.018109 0.002989
16 C 2 S 0.016246 0.013779 0.000000 0.020809 0.014190
17 C 2 S -0.034904 -0.069503 0.000000 -0.078249 0.067300
18 C 2 S -0.415717 -0.853619 0.000000 -0.606304 -0.718489
19 C 2 X 0.000000 0.000000 0.200246 0.000000 0.000000
20 C 2 Y 0.031166 0.147284 0.000000 0.065772 -0.007315
21 C 2 Z -0.048585 -0.069278 0.000000 -0.050571 -0.004162
22 C 2 X 0.000000 0.000000 0.521515 0.000000 0.000000
23 C 2 Y 0.141799 1.092973 0.000000 0.863125 -0.819828
24 C 2 Z -0.246708 -0.408201 0.000000 -0.386969 0.137995
25 C 2 XX -0.000321 -0.000054 0.000000 -0.004594 0.019317
26 C 2 YY 0.008352 -0.008825 0.000000 0.005030 -0.000917
27 C 2 ZZ -0.008031 0.008880 0.000000 -0.000436 -0.018400
28 C 2 XY 0.000000 0.000000 0.000755 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.036036 0.000000 0.000000
30 C 2 YZ -0.001320 0.012559 0.000000 0.018109 0.002989
31 C 3 S 0.024505 -0.016238 0.000000 -0.009459 0.000977
32 C 3 S -0.023299 -0.026212 0.000000 0.050559 0.134482
33 C 3 S -0.956069 0.798119 0.000000 0.483787 -0.107208
34 C 3 X 0.000000 0.000000 0.319925 0.000000 0.000000
35 C 3 Y -0.090137 0.024210 0.000000 0.057719 0.049424
36 C 3 Z 0.110239 -0.060070 0.000000 -0.058721 -0.092830
37 C 3 X 0.000000 0.000000 0.819520 0.000000 0.000000
38 C 3 Y -0.377084 -0.256028 0.000000 0.507450 1.066757
39 C 3 Z 0.405645 -0.074088 0.000000 -0.543729 -1.463334
40 C 3 XX 0.003125 -0.008642 0.000000 -0.002622 0.014562
41 C 3 YY 0.001417 0.008858 0.000000 0.006627 -0.014852
42 C 3 ZZ -0.004542 -0.000216 0.000000 -0.004004 0.000290
43 C 3 XY 0.000000 0.000000 0.018036 0.000000 0.000000
44 C 3 XZ 0.000000 0.000000 -0.006782 0.000000 0.000000
45 C 3 YZ 0.005863 -0.007401 0.000000 -0.008297 -0.011595
46 C 4 S 0.024505 0.016238 0.000000 -0.009459 -0.000977
47 C 4 S -0.023299 0.026212 0.000000 0.050559 -0.134482
48 C 4 S -0.956069 -0.798119 0.000000 0.483787 0.107208
49 C 4 X 0.000000 0.000000 -0.319925 0.000000 0.000000
50 C 4 Y 0.090137 0.024210 0.000000 -0.057719 0.049424
51 C 4 Z 0.110239 0.060070 0.000000 -0.058721 0.092830
52 C 4 X 0.000000 0.000000 -0.819520 0.000000 0.000000
53 C 4 Y 0.377084 -0.256028 0.000000 -0.507450 1.066757
54 C 4 Z 0.405645 0.074088 0.000000 -0.543729 1.463334
55 C 4 XX 0.003125 0.008642 0.000000 -0.002622 -0.014562
56 C 4 YY 0.001417 -0.008858 0.000000 0.006627 0.014852
57 C 4 ZZ -0.004542 0.000216 0.000000 -0.004004 -0.000290
58 C 4 XY 0.000000 0.000000 0.018036 0.000000 0.000000
59 C 4 XZ 0.000000 0.000000 0.006782 0.000000 0.000000
60 C 4 YZ -0.005863 -0.007401 0.000000 0.008297 -0.011595
61 N 5 S -0.023044 0.000000 0.000000 0.006403 0.000000
62 N 5 S 0.044667 0.000000 0.000000 0.104384 0.000000
63 N 5 S 0.669801 0.000000 0.000000 0.084906 0.000000
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 N 5 Y 0.000000 -0.027877 0.000000 0.000000 0.004734
66 N 5 Z 0.107894 0.000000 0.000000 -0.002726 0.000000
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.000000 -0.030039 0.000000 0.000000 -0.286979
69 N 5 Z 0.484205 0.000000 0.000000 0.327514 0.000000
70 N 5 XX -0.007145 0.000000 0.000000 0.004062 0.000000
71 N 5 YY -0.015714 0.000000 0.000000 -0.010865 0.000000
72 N 5 ZZ 0.022859 0.000000 0.000000 0.006803 0.000000
73 N 5 XY 0.000000 0.000000 -0.028232 0.000000 0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 -0.005540 0.000000 0.000000 0.014931
76 H 6 S -0.023313 0.000000 0.000000 -0.059510 0.000000
77 H 6 S -1.005480 0.000000 0.000000 -0.600209 0.000000
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
79 H 6 Y 0.000000 -0.009450 0.000000 0.000000 0.019169
80 H 6 Z 0.029915 0.000000 0.000000 0.007150 0.000000
81 H 7 S 0.021849 0.008441 0.000000 0.021364 0.026117
82 H 7 S 0.634872 -1.820300 0.000000 1.488846 0.607268
83 H 7 X 0.000000 0.000000 -0.015417 0.000000 0.000000
84 H 7 Y -0.002398 0.021207 0.000000 -0.010657 0.004890
85 H 7 Z -0.003872 0.010147 0.000000 -0.008974 0.001707
86 H 8 S 0.021849 -0.008441 0.000000 0.021364 -0.026117
87 H 8 S 0.634872 1.820300 0.000000 1.488846 -0.607268
88 H 8 X 0.000000 0.000000 0.015417 0.000000 0.000000
89 H 8 Y 0.002398 0.021207 0.000000 0.010657 0.004890
90 H 8 Z -0.003872 -0.010147 0.000000 -0.008974 -0.001707
91 H 9 S -0.013465 0.017940 0.000000 -0.009223 -0.023102
92 H 9 S 1.201565 -0.275913 0.000000 -1.127250 -2.067565
93 H 9 X 0.000000 0.000000 0.021639 0.000000 0.000000
94 H 9 Y -0.009248 0.009880 0.000000 0.011972 0.005289
95 H 9 Z 0.015893 -0.007204 0.000000 -0.009024 -0.013432
96 H 10 S -0.013465 -0.017940 0.000000 -0.009223 0.023102
97 H 10 S 1.201565 0.275913 0.000000 -1.127250 2.067565
98 H 10 X 0.000000 0.000000 -0.021639 0.000000 0.000000
99 H 10 Y 0.009248 0.009880 0.000000 -0.011972 0.005289
100 H 10 Z 0.015893 0.007204 0.000000 -0.009024 0.013432
26 27 28 29 30
0.3990 0.4002 0.4573 0.4771 0.5731
A A A A A
1 C 1 S 0.003628 -0.002589 -0.087834 -0.021581 0.093987
2 C 1 S 0.016954 0.074467 -0.045528 0.080785 0.203038
3 C 1 S 0.380351 0.636542 2.876346 2.594518 0.057139
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.082459 -0.111733 -0.034410 -0.128061 -0.114765
6 C 1 Z -0.154869 0.004549 -0.119972 0.073070 -0.128664
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.682211 -0.332642 -1.861528 -0.655248 0.053330
9 C 1 Z -1.436756 0.743022 -0.977098 -2.823592 -0.018885
10 C 1 XX -0.004791 -0.004019 -0.022197 -0.017205 -0.079700
11 C 1 YY 0.014197 0.012552 0.000506 0.004217 0.101226
12 C 1 ZZ -0.009405 -0.008533 0.021691 0.012988 -0.021526
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.007037 0.020394 -0.034334 0.051026 0.109489
16 C 2 S 0.003628 0.002589 -0.087834 0.021581 0.093987
17 C 2 S 0.016954 -0.074467 -0.045528 -0.080785 0.203038
18 C 2 S 0.380351 -0.636542 2.876346 -2.594518 0.057139
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y -0.082459 -0.111733 0.034410 -0.128061 0.114765
21 C 2 Z -0.154869 -0.004549 -0.119972 -0.073070 -0.128664
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y -0.682211 -0.332642 1.861528 -0.655248 -0.053330
24 C 2 Z -1.436756 -0.743022 -0.977098 2.823592 -0.018885
25 C 2 XX -0.004791 0.004019 -0.022197 0.017205 -0.079700
26 C 2 YY 0.014197 -0.012552 0.000506 -0.004217 0.101226
27 C 2 ZZ -0.009405 0.008533 0.021691 -0.012988 -0.021526
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ -0.007037 0.020394 0.034334 0.051026 -0.109489
31 C 3 S 0.026048 -0.045455 0.018665 0.065174 0.076502
32 C 3 S -0.011326 0.021062 -0.065482 0.049479 0.128715
33 C 3 S -1.211911 2.078733 -1.948747 -2.860748 -0.270320
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y -0.050919 -0.158842 0.113287 -0.115137 0.077155
36 C 3 Z -0.122988 0.023797 -0.024960 -0.128695 0.126571
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y -0.518129 -1.686758 -0.235178 -0.741052 -0.225869
39 C 3 Z -0.655626 0.260521 -1.692539 -2.817004 -0.320427
40 C 3 XX 0.003264 -0.024978 0.055324 0.044260 -0.079068
41 C 3 YY 0.006930 0.003293 -0.025448 -0.009650 -0.005639
42 C 3 ZZ -0.010194 0.021685 -0.029876 -0.034610 0.084707
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.021558 -0.011719 0.031403 -0.031049 -0.114878
46 C 4 S 0.026048 0.045455 0.018665 -0.065174 0.076502
47 C 4 S -0.011326 -0.021062 -0.065482 -0.049479 0.128715
48 C 4 S -1.211911 -2.078733 -1.948747 2.860748 -0.270320
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y 0.050919 -0.158842 -0.113287 -0.115137 -0.077155
51 C 4 Z -0.122988 -0.023797 -0.024960 0.128695 0.126571
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y 0.518129 -1.686758 0.235178 -0.741052 0.225869
54 C 4 Z -0.655626 -0.260521 -1.692539 2.817004 -0.320427
55 C 4 XX 0.003264 0.024978 0.055324 -0.044260 -0.079068
56 C 4 YY 0.006930 -0.003293 -0.025448 0.009650 -0.005639
57 C 4 ZZ -0.010194 -0.021685 -0.029876 0.034610 0.084707
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ -0.021558 -0.011719 -0.031403 -0.031049 0.114878
61 N 5 S -0.050943 0.000000 0.083475 0.000000 -0.008673
62 N 5 S 0.056131 0.000000 0.034777 0.000000 -0.054574
63 N 5 S 1.701115 0.000000 -2.272648 0.000000 0.185005
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 N 5 Y 0.000000 -0.247546 0.000000 0.063795 0.000000
66 N 5 Z -0.171546 0.000000 0.081211 0.000000 0.014644
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.000000 -0.963177 0.000000 0.488659 0.000000
69 N 5 Z -0.652394 0.000000 1.297095 0.000000 -0.160542
70 N 5 XX -0.017487 0.000000 0.046947 0.000000 -0.060814
71 N 5 YY -0.012783 0.000000 -0.030199 0.000000 -0.034167
72 N 5 ZZ 0.030270 0.000000 -0.016749 0.000000 0.094981
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 -0.006136 0.000000 -0.066761 0.000000
76 H 6 S 0.106791 0.000000 -0.070362 0.000000 0.418970
77 H 6 S 0.715448 0.000000 -0.516638 0.000000 -0.276753
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
79 H 6 Y 0.000000 -0.004137 0.000000 -0.083850 0.000000
80 H 6 Z 0.021617 0.000000 -0.008996 0.000000 0.071331
81 H 7 S 0.051851 0.090158 -0.106520 0.094967 0.357914
82 H 7 S -0.125278 -0.073286 0.980718 0.777452 -0.208351
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
84 H 7 Y 0.012698 0.005180 -0.004749 0.013120 0.070510
85 H 7 Z -0.018377 0.017817 0.006327 0.009501 0.042097
86 H 8 S 0.051851 -0.090158 -0.106520 -0.094967 0.357914
87 H 8 S -0.125278 0.073286 0.980718 -0.777452 -0.208351
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
89 H 8 Y -0.012698 0.005180 0.004749 0.013120 -0.070510
90 H 8 Z -0.018377 -0.017817 0.006327 -0.009501 0.042097
91 H 9 S -0.095925 0.051968 -0.089756 0.059370 0.349518
92 H 9 S -0.114658 0.668395 -0.482043 -0.734156 -0.347900
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 9 Y -0.010688 -0.005787 -0.034217 0.005821 0.030240
95 H 9 Z 0.006901 -0.020131 0.005500 0.012295 -0.068993
96 H 10 S -0.095925 -0.051968 -0.089756 -0.059370 0.349518
97 H 10 S -0.114658 -0.668395 -0.482043 0.734156 -0.347900
98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
99 H 10 Y 0.010688 -0.005787 0.034217 0.005821 -0.030240
100 H 10 Z 0.006901 0.020131 0.005500 -0.012295 -0.068993
31 32 33 34 35
0.6228 0.6966 0.6973 0.7309 0.7391
A A A A A
1 C 1 S -0.093014 0.000000 -0.108568 0.131042 0.000000
2 C 1 S -0.016929 0.000000 -0.137024 0.260303 0.000000
3 C 1 S 2.717291 0.000000 1.193914 0.464384 0.000000
4 C 1 X 0.000000 -0.537002 0.000000 0.000000 -0.598708
5 C 1 Y -0.064981 0.000000 0.006340 -0.107061 0.000000
6 C 1 Z 0.146188 0.000000 0.237149 -0.250544 0.000000
7 C 1 X 0.000000 0.557001 0.000000 0.000000 0.707448
8 C 1 Y -2.459526 0.000000 -1.037632 -0.259259 0.000000
9 C 1 Z 0.339146 0.000000 -0.791360 0.066534 0.000000
10 C 1 XX 0.032541 0.000000 0.075464 -0.093922 0.000000
11 C 1 YY -0.017587 0.000000 0.043692 0.061725 0.000000
12 C 1 ZZ -0.014954 0.000000 -0.119155 0.032197 0.000000
13 C 1 XY 0.000000 0.048716 0.000000 0.000000 0.070031
14 C 1 XZ 0.000000 0.052305 0.000000 0.000000 0.045060
15 C 1 YZ -0.028687 0.000000 0.020399 0.019238 0.000000
16 C 2 S 0.093014 0.000000 -0.108568 -0.131042 0.000000
17 C 2 S 0.016929 0.000000 -0.137024 -0.260303 0.000000
18 C 2 S -2.717291 0.000000 1.193914 -0.464384 0.000000
19 C 2 X 0.000000 -0.537002 0.000000 0.000000 0.598708
20 C 2 Y -0.064981 0.000000 -0.006340 -0.107061 0.000000
21 C 2 Z -0.146188 0.000000 0.237149 0.250544 0.000000
22 C 2 X 0.000000 0.557001 0.000000 0.000000 -0.707448
23 C 2 Y -2.459526 0.000000 1.037632 -0.259259 0.000000
24 C 2 Z -0.339146 0.000000 -0.791360 -0.066534 0.000000
25 C 2 XX -0.032541 0.000000 0.075464 0.093922 0.000000
26 C 2 YY 0.017587 0.000000 0.043692 -0.061725 0.000000
27 C 2 ZZ 0.014954 0.000000 -0.119155 -0.032197 0.000000
28 C 2 XY 0.000000 -0.048716 0.000000 0.000000 0.070031
29 C 2 XZ 0.000000 0.052305 0.000000 0.000000 -0.045060
30 C 2 YZ -0.028687 0.000000 -0.020399 0.019238 0.000000
31 C 3 S 0.047942 0.000000 -0.059774 0.098781 0.000000
32 C 3 S -0.101272 0.000000 -0.210856 0.032021 0.000000
33 C 3 S -4.099954 0.000000 -0.649908 -1.500664 0.000000
34 C 3 X 0.000000 -0.405299 0.000000 0.000000 -0.314459
35 C 3 Y 0.038838 0.000000 -0.235377 0.230865 0.000000
36 C 3 Z -0.052825 0.000000 -0.269985 0.311293 0.000000
37 C 3 X 0.000000 0.264665 0.000000 0.000000 0.350414
38 C 3 Y 3.166455 0.000000 0.352932 0.845857 0.000000
39 C 3 Z -1.214796 0.000000 -0.274020 -1.085015 0.000000
40 C 3 XX 0.030614 0.000000 0.001586 -0.115410 0.000000
41 C 3 YY -0.037960 0.000000 0.000148 0.078816 0.000000
42 C 3 ZZ 0.007346 0.000000 -0.001734 0.036594 0.000000
43 C 3 XY 0.000000 0.040996 0.000000 0.000000 -0.030019
44 C 3 XZ 0.000000 -0.089789 0.000000 0.000000 -0.088158
45 C 3 YZ -0.019196 0.000000 -0.041100 -0.032537 0.000000
46 C 4 S -0.047942 0.000000 -0.059774 -0.098781 0.000000
47 C 4 S 0.101272 0.000000 -0.210856 -0.032021 0.000000
48 C 4 S 4.099954 0.000000 -0.649908 1.500664 0.000000
49 C 4 X 0.000000 -0.405299 0.000000 0.000000 0.314459
50 C 4 Y 0.038838 0.000000 0.235377 0.230865 0.000000
51 C 4 Z 0.052825 0.000000 -0.269985 -0.311293 0.000000
52 C 4 X 0.000000 0.264665 0.000000 0.000000 -0.350414
53 C 4 Y 3.166455 0.000000 -0.352932 0.845857 0.000000
54 C 4 Z 1.214796 0.000000 -0.274020 1.085015 0.000000
55 C 4 XX -0.030614 0.000000 0.001586 0.115410 0.000000
56 C 4 YY 0.037960 0.000000 0.000148 -0.078816 0.000000
57 C 4 ZZ -0.007346 0.000000 -0.001734 -0.036594 0.000000
58 C 4 XY 0.000000 -0.040996 0.000000 0.000000 -0.030019
59 C 4 XZ 0.000000 -0.089789 0.000000 0.000000 0.088158
60 C 4 YZ -0.019196 0.000000 0.041100 -0.032537 0.000000
61 N 5 S 0.000000 0.000000 -0.019661 0.000000 0.000000
62 N 5 S 0.000000 0.000000 -0.208829 0.000000 0.000000
63 N 5 S 0.000000 0.000000 -0.889298 0.000000 0.000000
64 N 5 X 0.000000 -0.054881 0.000000 0.000000 0.000000
65 N 5 Y -0.312136 0.000000 0.000000 0.106246 0.000000
66 N 5 Z 0.000000 0.000000 -0.035716 0.000000 0.000000
67 N 5 X 0.000000 -0.184782 0.000000 0.000000 0.000000
68 N 5 Y -1.832603 0.000000 0.000000 -0.177955 0.000000
69 N 5 Z 0.000000 0.000000 0.871939 0.000000 0.000000
70 N 5 XX 0.000000 0.000000 -0.029028 0.000000 0.000000
71 N 5 YY 0.000000 0.000000 -0.041881 0.000000 0.000000
72 N 5 ZZ 0.000000 0.000000 0.070909 0.000000 0.000000
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 -0.043631
74 N 5 XZ 0.000000 0.041379 0.000000 0.000000 0.000000
75 N 5 YZ -0.013394 0.000000 0.000000 0.000233 0.000000
76 H 6 S 0.000000 0.000000 0.406643 0.000000 0.000000
77 H 6 S 0.000000 0.000000 -0.648038 0.000000 0.000000
78 H 6 X 0.000000 0.024317 0.000000 0.000000 0.000000
79 H 6 Y -0.024072 0.000000 0.000000 0.017538 0.000000
80 H 6 Z 0.000000 0.000000 0.150518 0.000000 0.000000
81 H 7 S -0.228437 0.000000 -0.058881 0.277345 0.000000
82 H 7 S 0.795183 0.000000 0.522421 -0.078495 0.000000
83 H 7 X 0.000000 -0.021453 0.000000 0.000000 0.002663
84 H 7 Y -0.034783 0.000000 -0.013137 0.060646 0.000000
85 H 7 Z -0.016107 0.000000 -0.026325 0.025743 0.000000
86 H 8 S 0.228437 0.000000 -0.058881 -0.277345 0.000000
87 H 8 S -0.795183 0.000000 0.522421 0.078495 0.000000
88 H 8 X 0.000000 -0.021453 0.000000 0.000000 -0.002663
89 H 8 Y -0.034783 0.000000 0.013137 0.060646 0.000000
90 H 8 Z 0.016107 0.000000 -0.026325 -0.025743 0.000000
91 H 9 S 0.090572 0.000000 0.242389 0.396644 0.000000
92 H 9 S -1.139858 0.000000 -0.384868 -0.806293 0.000000
93 H 9 X 0.000000 -0.009989 0.000000 0.000000 0.005113
94 H 9 Y 0.012588 0.000000 0.029524 0.085725 0.000000
95 H 9 Z -0.012172 0.000000 -0.021490 -0.059450 0.000000
96 H 10 S -0.090572 0.000000 0.242389 -0.396644 0.000000
97 H 10 S 1.139858 0.000000 -0.384868 0.806293 0.000000
98 H 10 X 0.000000 -0.009989 0.000000 0.000000 -0.005113
99 H 10 Y 0.012588 0.000000 -0.029524 0.085725 0.000000
100 H 10 Z 0.012172 0.000000 -0.021490 0.059450 0.000000
36 37 38 39 40
0.7500 0.7631 0.7792 0.7810 0.8624
A A A A A
1 C 1 S -0.035759 0.093036 0.000000 0.205751 0.000000
2 C 1 S -0.023645 0.105449 0.000000 0.579638 0.000000
3 C 1 S 0.585054 -1.408844 0.000000 -0.747116 0.000000
4 C 1 X 0.000000 0.000000 -0.454039 0.000000 0.379557
5 C 1 Y 0.213180 -0.391411 0.000000 -0.324780 0.000000
6 C 1 Z -0.316015 0.381043 0.000000 0.167932 0.000000
7 C 1 X 0.000000 0.000000 0.723060 0.000000 -0.785670
8 C 1 Y -0.554859 0.730837 0.000000 0.813763 0.000000
9 C 1 Z -0.041622 0.652966 0.000000 -0.223583 0.000000
10 C 1 XX 0.013657 -0.035750 0.000000 0.053663 0.000000
11 C 1 YY 0.016546 0.045600 0.000000 -0.159430 0.000000
12 C 1 ZZ -0.030203 -0.009851 0.000000 0.105767 0.000000
13 C 1 XY 0.000000 0.000000 0.000037 0.000000 0.018945
14 C 1 XZ 0.000000 0.000000 -0.064063 0.000000 0.077581
15 C 1 YZ -0.045858 0.127810 0.000000 0.038899 0.000000
16 C 2 S -0.035759 -0.093036 0.000000 0.205751 0.000000
17 C 2 S -0.023645 -0.105449 0.000000 0.579638 0.000000
18 C 2 S 0.585054 1.408844 0.000000 -0.747116 0.000000
19 C 2 X 0.000000 0.000000 -0.454039 0.000000 -0.379557
20 C 2 Y -0.213180 -0.391411 0.000000 0.324780 0.000000
21 C 2 Z -0.316015 -0.381043 0.000000 0.167932 0.000000
22 C 2 X 0.000000 0.000000 0.723060 0.000000 0.785670
23 C 2 Y 0.554859 0.730837 0.000000 -0.813763 0.000000
24 C 2 Z -0.041622 -0.652966 0.000000 -0.223583 0.000000
25 C 2 XX 0.013657 0.035750 0.000000 0.053663 0.000000
26 C 2 YY 0.016546 -0.045600 0.000000 -0.159430 0.000000
27 C 2 ZZ -0.030203 0.009851 0.000000 0.105767 0.000000
28 C 2 XY 0.000000 0.000000 -0.000037 0.000000 0.018945
29 C 2 XZ 0.000000 0.000000 -0.064063 0.000000 -0.077581
30 C 2 YZ 0.045858 0.127810 0.000000 -0.038899 0.000000
31 C 3 S 0.161592 0.030199 0.000000 0.097568 0.000000
32 C 3 S 0.250098 0.150363 0.000000 0.200275 0.000000
33 C 3 S -0.513938 0.171343 0.000000 -0.011827 0.000000
34 C 3 X 0.000000 0.000000 0.543960 0.000000 -0.668267
35 C 3 Y -0.369003 -0.002806 0.000000 -0.122114 0.000000
36 C 3 Z 0.009930 0.082064 0.000000 0.061390 0.000000
37 C 3 X 0.000000 0.000000 -0.717658 0.000000 1.333909
38 C 3 Y 0.481516 1.052016 0.000000 -0.026750 0.000000
39 C 3 Z -0.506603 1.211624 0.000000 -0.154274 0.000000
40 C 3 XX -0.134809 0.069144 0.000000 -0.093413 0.000000
41 C 3 YY 0.065177 -0.068666 0.000000 0.015882 0.000000
42 C 3 ZZ 0.069632 -0.000478 0.000000 0.077531 0.000000
43 C 3 XY 0.000000 0.000000 -0.105198 0.000000 -0.046161
44 C 3 XZ 0.000000 0.000000 -0.012731 0.000000 0.035188
45 C 3 YZ -0.013734 -0.042633 0.000000 -0.022634 0.000000
46 C 4 S 0.161592 -0.030199 0.000000 0.097568 0.000000
47 C 4 S 0.250098 -0.150363 0.000000 0.200275 0.000000
48 C 4 S -0.513938 -0.171343 0.000000 -0.011827 0.000000
49 C 4 X 0.000000 0.000000 0.543960 0.000000 0.668267
50 C 4 Y 0.369003 -0.002806 0.000000 0.122114 0.000000
51 C 4 Z 0.009930 -0.082064 0.000000 0.061390 0.000000
52 C 4 X 0.000000 0.000000 -0.717658 0.000000 -1.333909
53 C 4 Y -0.481516 1.052016 0.000000 0.026750 0.000000
54 C 4 Z -0.506603 -1.211624 0.000000 -0.154274 0.000000
55 C 4 XX -0.134809 -0.069144 0.000000 -0.093413 0.000000
56 C 4 YY 0.065177 0.068666 0.000000 0.015882 0.000000
57 C 4 ZZ 0.069632 0.000478 0.000000 0.077531 0.000000
58 C 4 XY 0.000000 0.000000 0.105198 0.000000 -0.046161
59 C 4 XZ 0.000000 0.000000 -0.012731 0.000000 -0.035188
60 C 4 YZ 0.013734 -0.042633 0.000000 0.022634 0.000000
61 N 5 S 0.008416 0.000000 0.000000 -0.081384 0.000000
62 N 5 S 0.103198 0.000000 0.000000 -0.265082 0.000000
63 N 5 S -0.520833 0.000000 0.000000 1.273960 0.000000
64 N 5 X 0.000000 0.000000 -0.106996 0.000000 0.000000
65 N 5 Y 0.000000 -0.100912 0.000000 0.000000 0.000000
66 N 5 Z 0.131119 0.000000 0.000000 0.149414 0.000000
67 N 5 X 0.000000 0.000000 -0.087738 0.000000 0.000000
68 N 5 Y 0.000000 -0.130577 0.000000 0.000000 0.000000
69 N 5 Z -0.112027 0.000000 0.000000 -0.513892 0.000000
70 N 5 XX 0.095681 0.000000 0.000000 -0.153818 0.000000
71 N 5 YY -0.011801 0.000000 0.000000 0.115956 0.000000
72 N 5 ZZ -0.083880 0.000000 0.000000 0.037862 0.000000
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.029671
74 N 5 XZ 0.000000 0.000000 0.049050 0.000000 0.000000
75 N 5 YZ 0.000000 -0.102762 0.000000 0.000000 0.000000
76 H 6 S -0.406734 0.000000 0.000000 0.198064 0.000000
77 H 6 S 0.355562 0.000000 0.000000 0.032922 0.000000
78 H 6 X 0.000000 0.000000 0.040789 0.000000 0.000000
79 H 6 Y 0.000000 -0.107030 0.000000 0.000000 0.000000
80 H 6 Z -0.154248 0.000000 0.000000 0.060220 0.000000
81 H 7 S -0.149157 0.364500 0.000000 -0.405311 0.000000
82 H 7 S 0.271402 -0.713354 0.000000 0.210800 0.000000
83 H 7 X 0.000000 0.000000 -0.008968 0.000000 -0.005750
84 H 7 Y -0.013827 0.073064 0.000000 -0.080346 0.000000
85 H 7 Z -0.054430 0.080077 0.000000 -0.011275 0.000000
86 H 8 S -0.149157 -0.364500 0.000000 -0.405311 0.000000
87 H 8 S 0.271402 0.713354 0.000000 0.210800 0.000000
88 H 8 X 0.000000 0.000000 -0.008968 0.000000 0.005750
89 H 8 Y 0.013827 0.073064 0.000000 0.080346 0.000000
90 H 8 Z -0.054430 -0.080077 0.000000 -0.011275 0.000000
91 H 9 S 0.315716 -0.087721 0.000000 -0.034571 0.000000
92 H 9 S -0.448086 0.133861 0.000000 -0.136767 0.000000
93 H 9 X 0.000000 0.000000 0.000458 0.000000 0.003338
94 H 9 Y 0.038835 0.022624 0.000000 0.020141 0.000000
95 H 9 Z -0.086473 0.048464 0.000000 -0.031365 0.000000
96 H 10 S 0.315716 0.087721 0.000000 -0.034571 0.000000
97 H 10 S -0.448086 -0.133861 0.000000 -0.136767 0.000000
98 H 10 X 0.000000 0.000000 0.000458 0.000000 -0.003338
99 H 10 Y -0.038835 0.022624 0.000000 -0.020141 0.000000
100 H 10 Z -0.086473 -0.048464 0.000000 -0.031365 0.000000
41 42 43 44 45
0.8784 0.8893 0.9786 0.9804 1.0048
A A A A A
1 C 1 S 0.055872 -0.109473 0.061912 -0.271532 0.018438
2 C 1 S 0.138966 -0.260471 0.117931 -0.584954 0.087349
3 C 1 S -1.189960 0.152005 0.860938 1.168131 -1.016279
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y -0.108381 -0.255728 0.364965 -0.452908 -0.180542
6 C 1 Z -0.375165 -0.304524 0.188326 -0.171734 0.021422
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.614140 1.264831 -1.798781 1.339705 1.132904
9 C 1 Z 1.744973 0.888369 -1.227352 0.764974 -0.204949
10 C 1 XX 0.041754 0.062994 -0.065666 0.008106 0.142150
11 C 1 YY 0.113789 0.084248 -0.048935 0.099310 -0.135408
12 C 1 ZZ -0.155543 -0.147243 0.114601 -0.107416 -0.006742
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ -0.095483 0.068066 0.104195 0.115220 0.036903
16 C 2 S 0.055872 0.109473 -0.061912 -0.271532 0.018438
17 C 2 S 0.138966 0.260471 -0.117931 -0.584954 0.087349
18 C 2 S -1.189960 -0.152005 -0.860938 1.168131 -1.016279
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.108381 -0.255728 0.364965 0.452908 0.180542
21 C 2 Z -0.375165 0.304524 -0.188326 -0.171734 0.021422
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y -0.614140 1.264831 -1.798781 -1.339705 -1.132904
24 C 2 Z 1.744973 -0.888369 1.227352 0.764974 -0.204949
25 C 2 XX 0.041754 -0.062994 0.065666 0.008106 0.142150
26 C 2 YY 0.113789 -0.084248 0.048935 0.099310 -0.135408
27 C 2 ZZ -0.155543 0.147243 -0.114601 -0.107416 -0.006742
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.095483 0.068066 0.104195 -0.115220 -0.036903
31 C 3 S 0.063357 -0.029160 0.010765 -0.205570 0.070997
32 C 3 S 0.160694 -0.106608 0.057123 -0.482038 0.153797
33 C 3 S 1.089895 -0.085188 -2.669600 1.478476 -0.786929
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y 0.015117 -0.468351 -0.375589 -0.141043 0.189613
36 C 3 Z -0.335153 -0.020476 0.450240 0.040247 -0.398462
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y -0.000029 1.520438 2.099787 0.312090 -1.019292
39 C 3 Z 1.526848 -0.165577 -2.549450 -0.125801 1.206104
40 C 3 XX -0.097737 0.018438 0.125897 -0.033007 0.038755
41 C 3 YY -0.022619 -0.193272 -0.109666 -0.044384 -0.079579
42 C 3 ZZ 0.120356 0.174834 -0.016232 0.077390 0.040825
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.221750 -0.029147 -0.023494 -0.073843 0.054522
46 C 4 S 0.063357 0.029160 -0.010765 -0.205570 0.070997
47 C 4 S 0.160694 0.106608 -0.057123 -0.482038 0.153797
48 C 4 S 1.089895 0.085188 2.669600 1.478476 -0.786929
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y -0.015117 -0.468351 -0.375589 0.141043 -0.189613
51 C 4 Z -0.335153 0.020476 -0.450240 0.040247 -0.398462
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y 0.000029 1.520438 2.099787 -0.312090 1.019292
54 C 4 Z 1.526848 0.165577 2.549450 -0.125801 1.206104
55 C 4 XX -0.097737 -0.018438 -0.125897 -0.033007 0.038755
56 C 4 YY -0.022619 0.193272 0.109666 -0.044384 -0.079579
57 C 4 ZZ 0.120356 -0.174834 0.016232 0.077390 0.040825
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ -0.221750 -0.029147 -0.023494 0.073843 -0.054522
61 N 5 S 0.000543 0.000000 0.000000 -0.052819 -0.004076
62 N 5 S -0.051985 0.000000 0.000000 -0.135122 0.013713
63 N 5 S -0.220471 0.000000 0.000000 0.392799 0.888276
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 N 5 Y 0.000000 -0.071687 -0.025305 0.000000 0.000000
66 N 5 Z -0.270521 0.000000 0.000000 0.159697 0.582815
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.000000 0.227986 0.385138 0.000000 0.000000
69 N 5 Z 0.255089 0.000000 0.000000 -0.386422 -1.103048
70 N 5 XX -0.012688 0.000000 0.000000 -0.008704 0.012629
71 N 5 YY -0.091700 0.000000 0.000000 0.000451 0.080435
72 N 5 ZZ 0.104388 0.000000 0.000000 0.008253 -0.093064
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 -0.007685 0.042089 0.000000 0.000000
76 H 6 S 0.346400 0.000000 0.000000 -0.093946 -0.208010
77 H 6 S -0.861873 0.000000 0.000000 0.107339 1.027763
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
79 H 6 Y 0.000000 0.083655 0.011941 0.000000 0.000000
80 H 6 Z 0.156645 0.000000 0.000000 -0.067400 -0.264315
81 H 7 S -0.106785 -0.123981 0.114736 -0.137267 0.126057
82 H 7 S -0.506196 -1.162295 1.116216 -1.391435 -0.437972
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
84 H 7 Y 0.020321 0.111353 -0.085130 0.172960 0.009462
85 H 7 Z 0.028151 0.000234 -0.019581 0.069950 -0.027894
86 H 8 S -0.106785 0.123981 -0.114736 -0.137267 0.126057
87 H 8 S -0.506196 1.162295 -1.116216 -1.391435 -0.437972
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
89 H 8 Y -0.020321 0.111353 -0.085130 -0.172960 -0.009462
90 H 8 Z 0.028151 -0.000234 0.019581 0.069950 -0.027894
91 H 9 S -0.102940 0.054178 -0.130181 -0.134921 0.249697
92 H 9 S 0.982583 -0.839634 -1.537045 -0.565739 1.039679
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 9 Y -0.060301 0.022653 0.059284 0.048118 -0.075604
95 H 9 Z 0.070185 -0.092490 -0.075976 -0.068698 0.083603
96 H 10 S -0.102940 -0.054178 0.130181 -0.134921 0.249697
97 H 10 S 0.982583 0.839634 1.537045 -0.565739 1.039679
98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
99 H 10 Y 0.060301 0.022653 0.059284 -0.048118 0.075604
100 H 10 Z 0.070185 0.092490 0.075976 -0.068698 0.083603
46 47 48 49 50
1.0636 1.0773 1.0898 1.1315 1.1463
A A A A A
1 C 1 S 0.000000 0.377726 0.000000 0.033523 0.341063
2 C 1 S 0.000000 0.846212 0.000000 0.083430 0.745498
3 C 1 S 0.000000 -3.921425 0.000000 -1.195484 -3.741873
4 C 1 X 0.085451 0.000000 0.132171 0.000000 0.000000
5 C 1 Y 0.000000 0.124653 0.000000 -0.180890 0.122640
6 C 1 Z 0.000000 -0.081078 0.000000 0.156189 -0.142251
7 C 1 X -0.518149 0.000000 -0.235752 0.000000 0.000000
8 C 1 Y 0.000000 0.104833 0.000000 2.901283 0.334914
9 C 1 Z 0.000000 0.683781 0.000000 -1.284146 1.588586
10 C 1 XX 0.000000 0.031437 0.000000 0.092809 0.097700
11 C 1 YY 0.000000 0.039437 0.000000 -0.196236 0.006560
12 C 1 ZZ 0.000000 -0.070874 0.000000 0.103427 -0.104260
13 C 1 XY 0.001369 0.000000 0.345941 0.000000 0.000000
14 C 1 XZ -0.050582 0.000000 0.084440 0.000000 0.000000
15 C 1 YZ 0.000000 -0.005200 0.000000 0.206397 -0.102998
16 C 2 S 0.000000 -0.377726 0.000000 -0.033523 0.341063
17 C 2 S 0.000000 -0.846212 0.000000 -0.083430 0.745498
18 C 2 S 0.000000 3.921425 0.000000 1.195484 -3.741873
19 C 2 X 0.085451 0.000000 0.132171 0.000000 0.000000
20 C 2 Y 0.000000 0.124653 0.000000 -0.180890 -0.122640
21 C 2 Z 0.000000 0.081078 0.000000 -0.156189 -0.142251
22 C 2 X -0.518149 0.000000 -0.235752 0.000000 0.000000
23 C 2 Y 0.000000 0.104833 0.000000 2.901283 -0.334914
24 C 2 Z 0.000000 -0.683781 0.000000 1.284146 1.588586
25 C 2 XX 0.000000 -0.031437 0.000000 -0.092809 0.097700
26 C 2 YY 0.000000 -0.039437 0.000000 0.196236 0.006560
27 C 2 ZZ 0.000000 0.070874 0.000000 -0.103427 -0.104260
28 C 2 XY -0.001369 0.000000 -0.345941 0.000000 0.000000
29 C 2 XZ -0.050582 0.000000 0.084440 0.000000 0.000000
30 C 2 YZ 0.000000 -0.005200 0.000000 0.206397 0.102998
31 C 3 S 0.000000 0.234235 0.000000 0.090261 -0.428227
32 C 3 S 0.000000 0.515788 0.000000 0.214204 -0.934819
33 C 3 S 0.000000 -0.906224 0.000000 1.364714 3.774734
34 C 3 X -0.125056 0.000000 0.153439 0.000000 0.000000
35 C 3 Y 0.000000 -0.204129 0.000000 0.172216 -0.100214
36 C 3 Z 0.000000 -0.330253 0.000000 0.178832 -0.010959
37 C 3 X 0.193662 0.000000 -0.013231 0.000000 0.000000
38 C 3 Y 0.000000 1.397085 0.000000 -2.498445 0.824963
39 C 3 Z 0.000000 2.536843 0.000000 -0.307218 1.101288
40 C 3 XX 0.000000 -0.060436 0.000000 -0.073256 0.029903
41 C 3 YY 0.000000 -0.170173 0.000000 0.079064 -0.179839
42 C 3 ZZ 0.000000 0.230609 0.000000 -0.005809 0.149936
43 C 3 XY -0.099642 0.000000 0.170127 0.000000 0.000000
44 C 3 XZ 0.084073 0.000000 -0.245247 0.000000 0.000000
45 C 3 YZ 0.000000 0.042477 0.000000 -0.051347 0.063629
46 C 4 S 0.000000 -0.234235 0.000000 -0.090261 -0.428227
47 C 4 S 0.000000 -0.515788 0.000000 -0.214204 -0.934819
48 C 4 S 0.000000 0.906224 0.000000 -1.364714 3.774734
49 C 4 X -0.125056 0.000000 0.153439 0.000000 0.000000
50 C 4 Y 0.000000 -0.204129 0.000000 0.172216 0.100214
51 C 4 Z 0.000000 0.330253 0.000000 -0.178832 -0.010959
52 C 4 X 0.193662 0.000000 -0.013231 0.000000 0.000000
53 C 4 Y 0.000000 1.397085 0.000000 -2.498445 -0.824963
54 C 4 Z 0.000000 -2.536843 0.000000 0.307218 1.101288
55 C 4 XX 0.000000 0.060436 0.000000 0.073256 0.029903
56 C 4 YY 0.000000 0.170173 0.000000 -0.079064 -0.179839
57 C 4 ZZ 0.000000 -0.230609 0.000000 0.005809 0.149936
58 C 4 XY 0.099642 0.000000 -0.170127 0.000000 0.000000
59 C 4 XZ 0.084073 0.000000 -0.245247 0.000000 0.000000
60 C 4 YZ 0.000000 0.042477 0.000000 -0.051347 -0.063629
61 N 5 S 0.000000 0.000000 0.000000 0.000000 0.103449
62 N 5 S 0.000000 0.000000 0.000000 0.000000 0.258260
63 N 5 S 0.000000 0.000000 0.000000 0.000000 0.084012
64 N 5 X -0.962768 0.000000 -0.215133 0.000000 0.000000
65 N 5 Y 0.000000 -0.171995 0.000000 -0.639372 0.000000
66 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.191670
67 N 5 X 1.342301 0.000000 0.492479 0.000000 0.000000
68 N 5 Y 0.000000 0.826871 0.000000 2.571758 0.000000
69 N 5 Z 0.000000 0.000000 0.000000 0.000000 -1.042247
70 N 5 XX 0.000000 0.000000 0.000000 0.000000 -0.048922
71 N 5 YY 0.000000 0.000000 0.000000 0.000000 0.014871
72 N 5 ZZ 0.000000 0.000000 0.000000 0.000000 0.034051
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ 0.017452 0.000000 0.137675 0.000000 0.000000
75 N 5 YZ 0.000000 -0.047664 0.000000 -0.092629 0.000000
76 H 6 S 0.000000 0.000000 0.000000 0.000000 0.217148
77 H 6 S 0.000000 0.000000 0.000000 0.000000 0.242337
78 H 6 X 0.044185 0.000000 0.184001 0.000000 0.000000
79 H 6 Y 0.000000 -0.003856 0.000000 0.008451 0.000000
80 H 6 Z 0.000000 0.000000 0.000000 0.000000 -0.126870
81 H 7 S 0.000000 0.118683 0.000000 -0.518414 0.124842
82 H 7 S 0.000000 0.419818 0.000000 -0.629619 0.169947
83 H 7 X -0.079546 0.000000 0.114834 0.000000 0.000000
84 H 7 Y 0.000000 -0.117186 0.000000 -0.067890 -0.128207
85 H 7 Z 0.000000 -0.055069 0.000000 0.006412 -0.016378
86 H 8 S 0.000000 -0.118683 0.000000 0.518414 0.124842
87 H 8 S 0.000000 -0.419818 0.000000 0.629619 0.169947
88 H 8 X -0.079546 0.000000 0.114834 0.000000 0.000000
89 H 8 Y 0.000000 -0.117186 0.000000 -0.067890 0.128207
90 H 8 Z 0.000000 0.055069 0.000000 -0.006412 -0.016378
91 H 9 S 0.000000 0.249891 0.000000 0.166456 -0.133342
92 H 9 S 0.000000 0.696415 0.000000 0.339531 -0.343712
93 H 9 X -0.042861 0.000000 0.137924 0.000000 0.000000
94 H 9 Y 0.000000 -0.041599 0.000000 -0.007081 0.081541
95 H 9 Z 0.000000 0.049551 0.000000 -0.021443 -0.093195
96 H 10 S 0.000000 -0.249891 0.000000 -0.166456 -0.133342
97 H 10 S 0.000000 -0.696415 0.000000 -0.339531 -0.343712
98 H 10 X -0.042861 0.000000 0.137924 0.000000 0.000000
99 H 10 Y 0.000000 -0.041599 0.000000 -0.007081 -0.081541
100 H 10 Z 0.000000 -0.049551 0.000000 0.021443 -0.093195
51 52 53 54 55
1.2421 1.2509 1.2791 1.2993 1.3350
A A A A A
1 C 1 S 0.000000 -0.042246 0.291119 0.000000 0.000000
2 C 1 S 0.000000 -0.131736 0.652747 0.000000 0.000000
3 C 1 S 0.000000 -0.903206 -0.083562 0.000000 0.000000
4 C 1 X -0.095042 0.000000 0.000000 0.079766 0.136599
5 C 1 Y 0.000000 0.062794 -0.204192 0.000000 0.000000
6 C 1 Z 0.000000 -0.083573 -0.193534 0.000000 0.000000
7 C 1 X -0.015438 0.000000 0.000000 -0.082384 -0.266102
8 C 1 Y 0.000000 2.260460 0.189685 0.000000 0.000000
9 C 1 Z 0.000000 0.845465 0.519080 0.000000 0.000000
10 C 1 XX 0.000000 0.053172 -0.097259 0.000000 0.000000
11 C 1 YY 0.000000 -0.074819 0.082503 0.000000 0.000000
12 C 1 ZZ 0.000000 0.021647 0.014756 0.000000 0.000000
13 C 1 XY 0.014990 0.000000 0.000000 -0.088813 0.457811
14 C 1 XZ -0.293297 0.000000 0.000000 0.432611 -0.081911
15 C 1 YZ 0.000000 -0.157327 -0.035016 0.000000 0.000000
16 C 2 S 0.000000 -0.042246 -0.291119 0.000000 0.000000
17 C 2 S 0.000000 -0.131736 -0.652747 0.000000 0.000000
18 C 2 S 0.000000 -0.903206 0.083562 0.000000 0.000000
19 C 2 X -0.095042 0.000000 0.000000 -0.079766 -0.136599
20 C 2 Y 0.000000 -0.062794 -0.204192 0.000000 0.000000
21 C 2 Z 0.000000 -0.083573 0.193534 0.000000 0.000000
22 C 2 X -0.015438 0.000000 0.000000 0.082384 0.266102
23 C 2 Y 0.000000 -2.260460 0.189685 0.000000 0.000000
24 C 2 Z 0.000000 0.845465 -0.519080 0.000000 0.000000
25 C 2 XX 0.000000 0.053172 0.097259 0.000000 0.000000
26 C 2 YY 0.000000 -0.074819 -0.082503 0.000000 0.000000
27 C 2 ZZ 0.000000 0.021647 -0.014756 0.000000 0.000000
28 C 2 XY -0.014990 0.000000 0.000000 -0.088813 0.457811
29 C 2 XZ -0.293297 0.000000 0.000000 -0.432611 0.081911
30 C 2 YZ 0.000000 0.157327 -0.035016 0.000000 0.000000
31 C 3 S 0.000000 -0.126752 -0.123085 0.000000 0.000000
32 C 3 S 0.000000 -0.249466 -0.319097 0.000000 0.000000
33 C 3 S 0.000000 0.667217 0.205141 0.000000 0.000000
34 C 3 X 0.029532 0.000000 0.000000 0.159514 0.042356
35 C 3 Y 0.000000 0.255933 0.075694 0.000000 0.000000
36 C 3 Z 0.000000 0.059877 0.008299 0.000000 0.000000
37 C 3 X -0.010563 0.000000 0.000000 -0.082951 -0.081898
38 C 3 Y 0.000000 -1.524660 1.337985 0.000000 0.000000
39 C 3 Z 0.000000 1.558302 -2.088459 0.000000 0.000000
40 C 3 XX 0.000000 0.076961 -0.035488 0.000000 0.000000
41 C 3 YY 0.000000 -0.128523 0.018149 0.000000 0.000000
42 C 3 ZZ 0.000000 0.051562 0.017340 0.000000 0.000000
43 C 3 XY 0.405911 0.000000 0.000000 -0.029898 0.092840
44 C 3 XZ 0.194689 0.000000 0.000000 -0.269625 -0.097214
45 C 3 YZ 0.000000 -0.137336 0.206476 0.000000 0.000000
46 C 4 S 0.000000 -0.126752 0.123085 0.000000 0.000000
47 C 4 S 0.000000 -0.249466 0.319097 0.000000 0.000000
48 C 4 S 0.000000 0.667217 -0.205141 0.000000 0.000000
49 C 4 X 0.029532 0.000000 0.000000 -0.159514 -0.042356
50 C 4 Y 0.000000 -0.255933 0.075694 0.000000 0.000000
51 C 4 Z 0.000000 0.059877 -0.008299 0.000000 0.000000
52 C 4 X -0.010563 0.000000 0.000000 0.082951 0.081898
53 C 4 Y 0.000000 1.524660 1.337985 0.000000 0.000000
54 C 4 Z 0.000000 1.558302 2.088459 0.000000 0.000000
55 C 4 XX 0.000000 0.076961 0.035488 0.000000 0.000000
56 C 4 YY 0.000000 -0.128523 -0.018149 0.000000 0.000000
57 C 4 ZZ 0.000000 0.051562 -0.017340 0.000000 0.000000
58 C 4 XY -0.405911 0.000000 0.000000 -0.029898 0.092840
59 C 4 XZ 0.194689 0.000000 0.000000 0.269625 0.097214
60 C 4 YZ 0.000000 0.137336 0.206476 0.000000 0.000000
61 N 5 S 0.000000 0.066454 0.000000 0.000000 0.000000
62 N 5 S 0.000000 0.216927 0.000000 0.000000 0.000000
63 N 5 S 0.000000 1.312180 0.000000 0.000000 0.000000
64 N 5 X 0.002187 0.000000 0.000000 0.000000 0.000000
65 N 5 Y 0.000000 0.000000 -0.161190 0.000000 0.000000
66 N 5 Z 0.000000 -0.255744 0.000000 0.000000 0.000000
67 N 5 X 0.135720 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.000000 0.000000 -0.110123 0.000000 0.000000
69 N 5 Z 0.000000 -0.316297 0.000000 0.000000 0.000000
70 N 5 XX 0.000000 -0.058750 0.000000 0.000000 0.000000
71 N 5 YY 0.000000 0.000785 0.000000 0.000000 0.000000
72 N 5 ZZ 0.000000 0.057965 0.000000 0.000000 0.000000
73 N 5 XY 0.000000 0.000000 0.000000 0.179886 -0.163941
74 N 5 XZ 0.042783 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 0.000000 -0.069247 0.000000 0.000000
76 H 6 S 0.000000 0.049527 0.000000 0.000000 0.000000
77 H 6 S 0.000000 -0.063256 0.000000 0.000000 0.000000
78 H 6 X 0.156886 0.000000 0.000000 0.000000 0.000000
79 H 6 Y 0.000000 0.000000 -0.064056 0.000000 0.000000
80 H 6 Z 0.000000 0.062163 0.000000 0.000000 0.000000
81 H 7 S 0.000000 -0.608603 -0.084643 0.000000 0.000000
82 H 7 S 0.000000 -0.820867 -0.108178 0.000000 0.000000
83 H 7 X -0.154436 0.000000 0.000000 0.071286 0.323053
84 H 7 Y 0.000000 -0.078185 -0.026663 0.000000 0.000000
85 H 7 Z 0.000000 -0.080672 0.062071 0.000000 0.000000
86 H 8 S 0.000000 -0.608603 0.084643 0.000000 0.000000
87 H 8 S 0.000000 -0.820867 0.108178 0.000000 0.000000
88 H 8 X -0.154436 0.000000 0.000000 -0.071286 -0.323053
89 H 8 Y 0.000000 0.078185 -0.026663 0.000000 0.000000
90 H 8 Z 0.000000 -0.080672 -0.062071 0.000000 0.000000
91 H 9 S 0.000000 0.592273 -0.811197 0.000000 0.000000
92 H 9 S 0.000000 0.715954 -0.960562 0.000000 0.000000
93 H 9 X 0.075833 0.000000 0.000000 0.228779 0.073229
94 H 9 Y 0.000000 -0.009220 -0.119344 0.000000 0.000000
95 H 9 Z 0.000000 -0.112380 0.033430 0.000000 0.000000
96 H 10 S 0.000000 0.592273 0.811197 0.000000 0.000000
97 H 10 S 0.000000 0.715954 0.960562 0.000000 0.000000
98 H 10 X 0.075833 0.000000 0.000000 -0.228779 -0.073229
99 H 10 Y 0.000000 0.009220 -0.119344 0.000000 0.000000
100 H 10 Z 0.000000 -0.112380 -0.033430 0.000000 0.000000
56 57 58 59 60
1.3575 1.3741 1.4672 1.5540 1.5701
A A A A A
1 C 1 S 0.009658 0.000000 0.202904 0.100760 -0.420975
2 C 1 S 0.062218 0.000000 0.422501 0.220710 -0.813841
3 C 1 S -1.547966 0.000000 -0.253809 -1.284538 7.537342
4 C 1 X 0.000000 0.015912 0.000000 0.000000 0.000000
5 C 1 Y 0.086319 0.000000 -0.254552 0.100214 0.122303
6 C 1 Z -0.072903 0.000000 0.032962 -0.014385 -0.209926
7 C 1 X 0.000000 -0.144550 0.000000 0.000000 0.000000
8 C 1 Y -0.731462 0.000000 -0.629402 0.555720 -4.132081
9 C 1 Z -1.307662 0.000000 -0.800934 0.192126 -2.637084
10 C 1 XX 0.167849 0.000000 -0.018477 -0.215418 -0.078859
11 C 1 YY 0.009939 0.000000 -0.057640 0.284193 -0.029350
12 C 1 ZZ -0.177788 0.000000 0.076117 -0.068776 0.108209
13 C 1 XY 0.000000 0.262593 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 -0.122042 0.000000 0.000000 0.000000
15 C 1 YZ 0.198130 0.000000 -0.086561 0.186493 0.285554
16 C 2 S -0.009658 0.000000 0.202904 0.100760 0.420975
17 C 2 S -0.062218 0.000000 0.422501 0.220710 0.813841
18 C 2 S 1.547966 0.000000 -0.253809 -1.284538 -7.537342
19 C 2 X 0.000000 0.015912 0.000000 0.000000 0.000000
20 C 2 Y 0.086319 0.000000 0.254552 -0.100214 0.122303
21 C 2 Z 0.072903 0.000000 0.032962 -0.014385 0.209926
22 C 2 X 0.000000 -0.144550 0.000000 0.000000 0.000000
23 C 2 Y -0.731462 0.000000 0.629402 -0.555720 -4.132081
24 C 2 Z 1.307662 0.000000 -0.800934 0.192126 2.637084
25 C 2 XX -0.167849 0.000000 -0.018477 -0.215418 0.078859
26 C 2 YY -0.009939 0.000000 -0.057640 0.284193 0.029350
27 C 2 ZZ 0.177788 0.000000 0.076117 -0.068776 -0.108209
28 C 2 XY 0.000000 -0.262593 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 -0.122042 0.000000 0.000000 0.000000
30 C 2 YZ 0.198130 0.000000 0.086561 -0.186493 0.285554
31 C 3 S -0.295658 0.000000 -0.060225 -0.133904 0.652907
32 C 3 S -0.669188 0.000000 -0.147555 -0.246193 1.244099
33 C 3 S 1.204895 0.000000 -0.522495 0.969742 -12.317867
34 C 3 X 0.000000 -0.114749 0.000000 0.000000 0.000000
35 C 3 Y 0.189748 0.000000 -0.105293 0.099701 0.042019
36 C 3 Z -0.162378 0.000000 -0.081711 -0.145129 -0.017535
37 C 3 X 0.000000 0.198072 0.000000 0.000000 0.000000
38 C 3 Y -0.698375 0.000000 -0.190001 -0.012687 4.317763
39 C 3 Z 0.126367 0.000000 0.223554 0.477924 -5.609978
40 C 3 XX 0.036416 0.000000 0.133372 -0.169079 0.122465
41 C 3 YY 0.056026 0.000000 -0.100777 -0.069559 -0.064066
42 C 3 ZZ -0.092442 0.000000 -0.032595 0.238638 -0.058400
43 C 3 XY 0.000000 -0.166052 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 0.214273 0.000000 0.000000 0.000000
45 C 3 YZ 0.009121 0.000000 0.124467 -0.236770 0.222657
46 C 4 S 0.295658 0.000000 -0.060225 -0.133904 -0.652907
47 C 4 S 0.669188 0.000000 -0.147555 -0.246193 -1.244099
48 C 4 S -1.204895 0.000000 -0.522495 0.969742 12.317867
49 C 4 X 0.000000 -0.114749 0.000000 0.000000 0.000000
50 C 4 Y 0.189748 0.000000 0.105293 -0.099701 0.042019
51 C 4 Z 0.162378 0.000000 -0.081711 -0.145129 0.017535
52 C 4 X 0.000000 0.198072 0.000000 0.000000 0.000000
53 C 4 Y -0.698375 0.000000 0.190001 0.012687 4.317763
54 C 4 Z -0.126367 0.000000 0.223554 0.477924 5.609978
55 C 4 XX -0.036416 0.000000 0.133372 -0.169079 -0.122465
56 C 4 YY -0.056026 0.000000 -0.100777 -0.069559 0.064066
57 C 4 ZZ 0.092442 0.000000 -0.032595 0.238638 0.058400
58 C 4 XY 0.000000 0.166052 0.000000 0.000000 0.000000
59 C 4 XZ 0.000000 0.214273 0.000000 0.000000 0.000000
60 C 4 YZ 0.009121 0.000000 -0.124467 0.236770 0.222657
61 N 5 S 0.000000 0.000000 -0.205806 -0.439886 0.000000
62 N 5 S 0.000000 0.000000 -0.479053 -0.932613 0.000000
63 N 5 S 0.000000 0.000000 0.937934 2.463144 0.000000
64 N 5 X 0.000000 0.216165 0.000000 0.000000 0.000000
65 N 5 Y -0.495581 0.000000 0.000000 0.000000 -0.017091
66 N 5 Z 0.000000 0.000000 -0.289710 -0.022890 0.000000
67 N 5 X 0.000000 -0.165349 0.000000 0.000000 0.000000
68 N 5 Y 2.029747 0.000000 0.000000 0.000000 -0.622717
69 N 5 Z 0.000000 0.000000 2.169040 0.611243 0.000000
70 N 5 XX 0.000000 0.000000 0.025231 -0.022872 0.000000
71 N 5 YY 0.000000 0.000000 0.126548 -0.059100 0.000000
72 N 5 ZZ 0.000000 0.000000 -0.151780 0.081972 0.000000
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ 0.000000 0.196760 0.000000 0.000000 0.000000
75 N 5 YZ -0.008873 0.000000 0.000000 0.000000 0.123170
76 H 6 S 0.000000 0.000000 -0.983798 -0.754450 0.000000
77 H 6 S 0.000000 0.000000 -0.538261 -0.380540 0.000000
78 H 6 X 0.000000 0.458435 0.000000 0.000000 0.000000
79 H 6 Y 0.284680 0.000000 0.000000 0.000000 -0.017800
80 H 6 Z 0.000000 0.000000 0.176983 0.046830 0.000000
81 H 7 S 0.584929 0.000000 0.500358 -0.345042 0.308714
82 H 7 S 0.641712 0.000000 0.331988 0.052385 1.112493
83 H 7 X 0.000000 0.123829 0.000000 0.000000 0.000000
84 H 7 Y 0.076551 0.000000 0.158996 -0.060081 0.166927
85 H 7 Z -0.019788 0.000000 -0.103560 -0.153760 0.064974
86 H 8 S -0.584929 0.000000 0.500358 -0.345042 -0.308714
87 H 8 S -0.641712 0.000000 0.331988 0.052385 -1.112493
88 H 8 X 0.000000 0.123829 0.000000 0.000000 0.000000
89 H 8 Y 0.076551 0.000000 -0.158996 0.060081 0.166927
90 H 8 Z 0.019788 0.000000 -0.103560 -0.153760 -0.064974
91 H 9 S -0.070139 0.000000 0.349191 -0.382685 -0.362060
92 H 9 S 0.035735 0.000000 0.069369 0.184259 -1.534171
93 H 9 X 0.000000 -0.249433 0.000000 0.000000 0.000000
94 H 9 Y 0.015294 0.000000 0.013105 -0.077689 -0.167360
95 H 9 Z 0.031201 0.000000 -0.080704 0.060911 0.233007
96 H 10 S 0.070139 0.000000 0.349191 -0.382685 0.362060
97 H 10 S -0.035735 0.000000 0.069369 0.184259 1.534171
98 H 10 X 0.000000 -0.249433 0.000000 0.000000 0.000000
99 H 10 Y 0.015294 0.000000 -0.013105 0.077689 -0.167360
100 H 10 Z -0.031201 0.000000 -0.080704 0.060911 -0.233007
61 62 63 64 65
1.7000 1.7639 1.7688 1.7692 1.7983
A A A A A
1 C 1 S 0.098322 0.000000 -0.005080 0.161131 0.000000
2 C 1 S 0.135125 0.000000 -0.011325 0.353814 0.000000
3 C 1 S -2.945179 0.000000 -1.458440 -0.602998 0.000000
4 C 1 X 0.000000 -0.062993 0.000000 0.000000 -0.190525
5 C 1 Y 0.223150 0.000000 0.053278 -0.067135 0.000000
6 C 1 Z -0.197947 0.000000 -0.049119 -0.181027 0.000000
7 C 1 X 0.000000 -0.481132 0.000000 0.000000 -0.648371
8 C 1 Y 1.912109 0.000000 0.625158 0.585639 0.000000
9 C 1 Z 0.269616 0.000000 -0.828284 0.728299 0.000000
10 C 1 XX 0.530286 0.000000 0.066771 0.202691 0.000000
11 C 1 YY -0.427506 0.000000 -0.303523 0.003121 0.000000
12 C 1 ZZ -0.102780 0.000000 0.236752 -0.205811 0.000000
13 C 1 XY 0.000000 0.007017 0.000000 0.000000 0.188323
14 C 1 XZ 0.000000 0.319520 0.000000 0.000000 0.114124
15 C 1 YZ 0.316629 0.000000 0.117559 -0.072070 0.000000
16 C 2 S 0.098322 0.000000 0.005080 0.161131 0.000000
17 C 2 S 0.135125 0.000000 0.011325 0.353814 0.000000
18 C 2 S -2.945179 0.000000 1.458440 -0.602998 0.000000
19 C 2 X 0.000000 0.062993 0.000000 0.000000 -0.190525
20 C 2 Y -0.223150 0.000000 0.053278 0.067135 0.000000
21 C 2 Z -0.197947 0.000000 0.049119 -0.181027 0.000000
22 C 2 X 0.000000 0.481132 0.000000 0.000000 -0.648371
23 C 2 Y -1.912109 0.000000 0.625158 -0.585639 0.000000
24 C 2 Z 0.269616 0.000000 0.828284 0.728299 0.000000
25 C 2 XX 0.530286 0.000000 -0.066771 0.202691 0.000000
26 C 2 YY -0.427506 0.000000 0.303523 0.003121 0.000000
27 C 2 ZZ -0.102780 0.000000 -0.236752 -0.205811 0.000000
28 C 2 XY 0.000000 0.007017 0.000000 0.000000 -0.188323
29 C 2 XZ 0.000000 -0.319520 0.000000 0.000000 0.114124
30 C 2 YZ -0.316629 0.000000 0.117559 0.072070 0.000000
31 C 3 S 0.092032 0.000000 -0.209853 0.025515 0.000000
32 C 3 S 0.209185 0.000000 -0.470076 0.041083 0.000000
33 C 3 S 1.188004 0.000000 0.925094 0.450544 0.000000
34 C 3 X 0.000000 0.156735 0.000000 0.000000 0.077508
35 C 3 Y -0.051938 0.000000 -0.060414 0.162929 0.000000
36 C 3 Z 0.150951 0.000000 -0.276670 0.143825 0.000000
37 C 3 X 0.000000 0.862384 0.000000 0.000000 0.311013
38 C 3 Y -0.016897 0.000000 -0.712169 -0.405298 0.000000
39 C 3 Z 0.611072 0.000000 1.284900 -0.053374 0.000000
40 C 3 XX 0.195062 0.000000 -0.058434 0.081054 0.000000
41 C 3 YY -0.252248 0.000000 -0.038898 0.145737 0.000000
42 C 3 ZZ 0.057185 0.000000 0.097332 -0.226790 0.000000
43 C 3 XY 0.000000 -0.338190 0.000000 0.000000 0.208683
44 C 3 XZ 0.000000 0.191927 0.000000 0.000000 0.367065
45 C 3 YZ -0.025526 0.000000 0.036163 -0.096745 0.000000
46 C 4 S 0.092032 0.000000 0.209853 0.025515 0.000000
47 C 4 S 0.209185 0.000000 0.470076 0.041083 0.000000
48 C 4 S 1.188004 0.000000 -0.925094 0.450544 0.000000
49 C 4 X 0.000000 -0.156735 0.000000 0.000000 0.077508
50 C 4 Y 0.051938 0.000000 -0.060414 -0.162929 0.000000
51 C 4 Z 0.150951 0.000000 0.276670 0.143825 0.000000
52 C 4 X 0.000000 -0.862384 0.000000 0.000000 0.311013
53 C 4 Y 0.016897 0.000000 -0.712169 0.405298 0.000000
54 C 4 Z 0.611072 0.000000 -1.284900 -0.053374 0.000000
55 C 4 XX 0.195062 0.000000 0.058434 0.081054 0.000000
56 C 4 YY -0.252248 0.000000 0.038898 0.145737 0.000000
57 C 4 ZZ 0.057185 0.000000 -0.097332 -0.226790 0.000000
58 C 4 XY 0.000000 -0.338190 0.000000 0.000000 -0.208683
59 C 4 XZ 0.000000 -0.191927 0.000000 0.000000 0.367065
60 C 4 YZ 0.025526 0.000000 0.036163 0.096745 0.000000
61 N 5 S -0.459480 0.000000 0.000000 -0.127217 0.000000
62 N 5 S -0.812291 0.000000 0.000000 -0.294561 0.000000
63 N 5 S 5.104213 0.000000 0.000000 0.625079 0.000000
64 N 5 X 0.000000 0.000000 0.000000 0.000000 -0.135891
65 N 5 Y 0.000000 0.000000 0.171027 0.000000 0.000000
66 N 5 Z -0.049829 0.000000 0.000000 0.117909 0.000000
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.958120
68 N 5 Y 0.000000 0.000000 0.910592 0.000000 0.000000
69 N 5 Z -1.978404 0.000000 0.000000 -0.651375 0.000000
70 N 5 XX 0.208547 0.000000 0.000000 0.044384 0.000000
71 N 5 YY -0.153262 0.000000 0.000000 -0.034951 0.000000
72 N 5 ZZ -0.055286 0.000000 0.000000 -0.009433 0.000000
73 N 5 XY 0.000000 0.079960 0.000000 0.000000 0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 -0.102652
75 N 5 YZ 0.000000 0.000000 0.051138 0.000000 0.000000
76 H 6 S 0.076929 0.000000 0.000000 0.170486 0.000000
77 H 6 S 0.196133 0.000000 0.000000 -0.019560 0.000000
78 H 6 X 0.000000 0.000000 0.000000 0.000000 -0.614153
79 H 6 Y 0.000000 0.000000 -0.077336 0.000000 0.000000
80 H 6 Z 0.280856 0.000000 0.000000 -0.008290 0.000000
81 H 7 S 0.008744 0.000000 0.227100 -0.093385 0.000000
82 H 7 S -0.436444 0.000000 -0.009267 -0.233081 0.000000
83 H 7 X 0.000000 0.316068 0.000000 0.000000 0.435934
84 H 7 Y -0.100960 0.000000 -0.163261 0.150853 0.000000
85 H 7 Z 0.033682 0.000000 0.526859 -0.317117 0.000000
86 H 8 S 0.008744 0.000000 -0.227100 -0.093385 0.000000
87 H 8 S -0.436444 0.000000 0.009267 -0.233081 0.000000
88 H 8 X 0.000000 -0.316068 0.000000 0.000000 0.435934
89 H 8 Y 0.100960 0.000000 -0.163261 -0.150853 0.000000
90 H 8 Z 0.033682 0.000000 -0.526859 -0.317117 0.000000
91 H 9 S 0.001882 0.000000 0.275727 0.003674 0.000000
92 H 9 S 0.070020 0.000000 0.366320 0.043526 0.000000
93 H 9 X 0.000000 -0.485807 0.000000 0.000000 -0.124938
94 H 9 Y -0.041588 0.000000 -0.147654 0.379860 0.000000
95 H 9 Z -0.044552 0.000000 -0.166098 0.286212 0.000000
96 H 10 S 0.001882 0.000000 -0.275727 0.003674 0.000000
97 H 10 S 0.070020 0.000000 -0.366320 0.043526 0.000000
98 H 10 X 0.000000 0.485807 0.000000 0.000000 -0.124938
99 H 10 Y 0.041588 0.000000 -0.147654 -0.379860 0.000000
100 H 10 Z -0.044552 0.000000 0.166098 0.286212 0.000000
66 67 68 69 70
1.8628 1.9002 1.9724 1.9937 2.0117
A A A A A
1 C 1 S -0.067803 0.000000 -0.068873 0.000000 -0.240736
2 C 1 S -0.152464 0.000000 -0.116964 0.000000 -0.515763
3 C 1 S -1.184957 0.000000 -0.911549 0.000000 -0.092310
4 C 1 X 0.000000 -0.109575 0.000000 -0.016678 0.000000
5 C 1 Y 0.116706 0.000000 0.104002 0.000000 0.017218
6 C 1 Z 0.009619 0.000000 0.034794 0.000000 0.370136
7 C 1 X 0.000000 0.051518 0.000000 0.106087 0.000000
8 C 1 Y 1.515142 0.000000 -0.597070 0.000000 -1.552714
9 C 1 Z -0.578465 0.000000 -0.150270 0.000000 0.957012
10 C 1 XX -0.028863 0.000000 -0.164403 0.000000 -0.214349
11 C 1 YY -0.181738 0.000000 -0.102454 0.000000 0.331862
12 C 1 ZZ 0.210601 0.000000 0.266857 0.000000 -0.117513
13 C 1 XY 0.000000 -0.382413 0.000000 -0.168501 0.000000
14 C 1 XZ 0.000000 0.128242 0.000000 0.717851 0.000000
15 C 1 YZ 0.074525 0.000000 -0.305315 0.000000 -0.102945
16 C 2 S -0.067803 0.000000 0.068873 0.000000 0.240736
17 C 2 S -0.152464 0.000000 0.116964 0.000000 0.515763
18 C 2 S -1.184957 0.000000 0.911549 0.000000 0.092310
19 C 2 X 0.000000 -0.109575 0.000000 -0.016678 0.000000
20 C 2 Y -0.116706 0.000000 0.104002 0.000000 0.017218
21 C 2 Z 0.009619 0.000000 -0.034794 0.000000 -0.370136
22 C 2 X 0.000000 0.051518 0.000000 0.106087 0.000000
23 C 2 Y -1.515142 0.000000 -0.597070 0.000000 -1.552714
24 C 2 Z -0.578465 0.000000 0.150270 0.000000 -0.957012
25 C 2 XX -0.028863 0.000000 0.164403 0.000000 0.214349
26 C 2 YY -0.181738 0.000000 0.102454 0.000000 -0.331862
27 C 2 ZZ 0.210601 0.000000 -0.266857 0.000000 0.117513
28 C 2 XY 0.000000 0.382413 0.000000 0.168501 0.000000
29 C 2 XZ 0.000000 0.128242 0.000000 0.717851 0.000000
30 C 2 YZ -0.074525 0.000000 -0.305315 0.000000 -0.102945
31 C 3 S -0.326226 0.000000 -0.021357 0.000000 -0.031419
32 C 3 S -0.684997 0.000000 -0.010831 0.000000 -0.068783
33 C 3 S 0.065203 0.000000 0.432069 0.000000 -1.328408
34 C 3 X 0.000000 -0.100782 0.000000 0.245214 0.000000
35 C 3 Y 0.265894 0.000000 -0.224668 0.000000 0.258302
36 C 3 Z -0.134667 0.000000 -0.180642 0.000000 0.158923
37 C 3 X 0.000000 -0.060683 0.000000 0.135360 0.000000
38 C 3 Y -1.357439 0.000000 -0.063690 0.000000 2.164786
39 C 3 Z 0.872312 0.000000 0.908585 0.000000 1.494350
40 C 3 XX -0.335658 0.000000 -0.041551 0.000000 -0.146594
41 C 3 YY 0.213082 0.000000 0.143893 0.000000 -0.162935
42 C 3 ZZ 0.122576 0.000000 -0.102342 0.000000 0.309529
43 C 3 XY 0.000000 -0.105758 0.000000 0.327039 0.000000
44 C 3 XZ 0.000000 0.312420 0.000000 0.204233 0.000000
45 C 3 YZ 0.170024 0.000000 0.161155 0.000000 0.075873
46 C 4 S -0.326226 0.000000 0.021357 0.000000 0.031419
47 C 4 S -0.684997 0.000000 0.010831 0.000000 0.068783
48 C 4 S 0.065203 0.000000 -0.432069 0.000000 1.328408
49 C 4 X 0.000000 -0.100782 0.000000 0.245214 0.000000
50 C 4 Y -0.265894 0.000000 -0.224668 0.000000 0.258302
51 C 4 Z -0.134667 0.000000 0.180642 0.000000 -0.158923
52 C 4 X 0.000000 -0.060683 0.000000 0.135360 0.000000
53 C 4 Y 1.357439 0.000000 -0.063690 0.000000 2.164786
54 C 4 Z 0.872312 0.000000 -0.908585 0.000000 -1.494350
55 C 4 XX -0.335658 0.000000 0.041551 0.000000 0.146594
56 C 4 YY 0.213082 0.000000 -0.143893 0.000000 0.162935
57 C 4 ZZ 0.122576 0.000000 0.102342 0.000000 -0.309529
58 C 4 XY 0.000000 0.105758 0.000000 -0.327039 0.000000
59 C 4 XZ 0.000000 0.312420 0.000000 0.204233 0.000000
60 C 4 YZ -0.170024 0.000000 0.161155 0.000000 0.075873
61 N 5 S -0.344672 0.000000 0.000000 0.000000 0.000000
62 N 5 S -0.658668 0.000000 0.000000 0.000000 0.000000
63 N 5 S 3.349883 0.000000 0.000000 0.000000 0.000000
64 N 5 X 0.000000 -0.077978 0.000000 -0.078546 0.000000
65 N 5 Y 0.000000 0.000000 -0.593391 0.000000 -0.082708
66 N 5 Z 0.055979 0.000000 0.000000 0.000000 0.000000
67 N 5 X 0.000000 -0.431836 0.000000 -0.602910 0.000000
68 N 5 Y 0.000000 0.000000 1.082734 0.000000 -1.143914
69 N 5 Z -0.506837 0.000000 0.000000 0.000000 0.000000
70 N 5 XX 0.080627 0.000000 0.000000 0.000000 0.000000
71 N 5 YY -0.066892 0.000000 0.000000 0.000000 0.000000
72 N 5 ZZ -0.013734 0.000000 0.000000 0.000000 0.000000
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ 0.000000 -0.056712 0.000000 0.104340 0.000000
75 N 5 YZ 0.000000 0.000000 0.017214 0.000000 0.000815
76 H 6 S -0.281605 0.000000 0.000000 0.000000 0.000000
77 H 6 S 0.141977 0.000000 0.000000 0.000000 0.000000
78 H 6 X 0.000000 0.494539 0.000000 0.371466 0.000000
79 H 6 Y 0.000000 0.000000 -0.539975 0.000000 0.180426
80 H 6 Z 0.183437 0.000000 0.000000 0.000000 0.000000
81 H 7 S -0.078687 0.000000 0.398081 0.000000 0.148375
82 H 7 S -0.328788 0.000000 0.184646 0.000000 0.370317
83 H 7 X 0.000000 0.432488 0.000000 -0.170556 0.000000
84 H 7 Y -0.154667 0.000000 0.302792 0.000000 -0.076049
85 H 7 Z 0.294483 0.000000 -0.106843 0.000000 -0.181782
86 H 8 S -0.078687 0.000000 -0.398081 0.000000 -0.148375
87 H 8 S -0.328788 0.000000 -0.184646 0.000000 -0.370317
88 H 8 X 0.000000 0.432488 0.000000 -0.170556 0.000000
89 H 8 Y 0.154667 0.000000 0.302792 0.000000 -0.076049
90 H 8 Z 0.294483 0.000000 0.106843 0.000000 0.181782
91 H 9 S 0.383986 0.000000 0.231058 0.000000 0.082018
92 H 9 S 0.446270 0.000000 0.179209 0.000000 0.074432
93 H 9 X 0.000000 0.519498 0.000000 -0.319614 0.000000
94 H 9 Y 0.320423 0.000000 0.000326 0.000000 -0.549330
95 H 9 Z 0.149367 0.000000 -0.205470 0.000000 -0.324670
96 H 10 S 0.383986 0.000000 -0.231058 0.000000 -0.082018
97 H 10 S 0.446270 0.000000 -0.179209 0.000000 -0.074432
98 H 10 X 0.000000 0.519498 0.000000 -0.319614 0.000000
99 H 10 Y -0.320423 0.000000 0.000326 0.000000 -0.549330
100 H 10 Z 0.149367 0.000000 0.205470 0.000000 0.324670
71 72 73 74 75
2.0257 2.0576 2.0806 2.1041 2.1122
A A A A A
1 C 1 S -0.175913 0.000000 0.001752 -0.047299 0.000000
2 C 1 S -0.413165 0.000000 -0.039093 -0.118961 0.000000
3 C 1 S -2.532578 0.000000 -2.136639 1.217102 0.000000
4 C 1 X 0.000000 0.212815 0.000000 0.000000 -0.116875
5 C 1 Y 0.153092 0.000000 0.115213 -0.252300 0.000000
6 C 1 Z 0.346298 0.000000 -0.378080 0.317213 0.000000
7 C 1 X 0.000000 0.131727 0.000000 0.000000 -0.187730
8 C 1 Y 1.032021 0.000000 0.913792 -0.546792 0.000000
9 C 1 Z 1.696430 0.000000 -0.258348 -0.806197 0.000000
10 C 1 XX 0.003969 0.000000 0.094548 0.092427 0.000000
11 C 1 YY 0.006262 0.000000 -0.105195 0.280460 0.000000
12 C 1 ZZ -0.010232 0.000000 0.010647 -0.372887 0.000000
13 C 1 XY 0.000000 0.417462 0.000000 0.000000 0.265282
14 C 1 XZ 0.000000 0.095900 0.000000 0.000000 0.337092
15 C 1 YZ -0.162120 0.000000 0.326886 0.303822 0.000000
16 C 2 S -0.175913 0.000000 -0.001752 -0.047299 0.000000
17 C 2 S -0.413165 0.000000 0.039093 -0.118961 0.000000
18 C 2 S -2.532578 0.000000 2.136639 1.217102 0.000000
19 C 2 X 0.000000 -0.212815 0.000000 0.000000 0.116875
20 C 2 Y -0.153092 0.000000 0.115213 0.252300 0.000000
21 C 2 Z 0.346298 0.000000 0.378080 0.317213 0.000000
22 C 2 X 0.000000 -0.131727 0.000000 0.000000 0.187730
23 C 2 Y -1.032021 0.000000 0.913792 0.546792 0.000000
24 C 2 Z 1.696430 0.000000 0.258348 -0.806197 0.000000
25 C 2 XX 0.003969 0.000000 -0.094548 0.092427 0.000000
26 C 2 YY 0.006262 0.000000 0.105195 0.280460 0.000000
27 C 2 ZZ -0.010232 0.000000 -0.010647 -0.372887 0.000000
28 C 2 XY 0.000000 0.417462 0.000000 0.000000 0.265282
29 C 2 XZ 0.000000 -0.095900 0.000000 0.000000 -0.337092
30 C 2 YZ 0.162120 0.000000 0.326886 -0.303822 0.000000
31 C 3 S -0.059698 0.000000 -0.192699 0.211472 0.000000
32 C 3 S -0.045699 0.000000 -0.482011 0.460069 0.000000
33 C 3 S 2.562402 0.000000 0.457415 -1.220733 0.000000
34 C 3 X 0.000000 0.139460 0.000000 0.000000 -0.018451
35 C 3 Y 0.225043 0.000000 0.379690 0.122915 0.000000
36 C 3 Z 0.236371 0.000000 -0.024123 0.128963 0.000000
37 C 3 X 0.000000 0.068415 0.000000 0.000000 0.023622
38 C 3 Y 0.356987 0.000000 -0.039923 -0.190432 0.000000
39 C 3 Z 1.246309 0.000000 0.639779 -0.363730 0.000000
40 C 3 XX -0.232977 0.000000 0.342458 0.036790 0.000000
41 C 3 YY -0.067421 0.000000 -0.462899 -0.082960 0.000000
42 C 3 ZZ 0.300399 0.000000 0.120441 0.046170 0.000000
43 C 3 XY 0.000000 -0.114631 0.000000 0.000000 0.835055
44 C 3 XZ 0.000000 -0.387861 0.000000 0.000000 0.308442
45 C 3 YZ 0.372940 0.000000 -0.229418 0.364927 0.000000
46 C 4 S -0.059698 0.000000 0.192699 0.211472 0.000000
47 C 4 S -0.045699 0.000000 0.482011 0.460069 0.000000
48 C 4 S 2.562402 0.000000 -0.457415 -1.220733 0.000000
49 C 4 X 0.000000 -0.139460 0.000000 0.000000 0.018451
50 C 4 Y -0.225043 0.000000 0.379690 -0.122915 0.000000
51 C 4 Z 0.236371 0.000000 0.024123 0.128963 0.000000
52 C 4 X 0.000000 -0.068415 0.000000 0.000000 -0.023622
53 C 4 Y -0.356987 0.000000 -0.039923 0.190432 0.000000
54 C 4 Z 1.246309 0.000000 -0.639779 -0.363730 0.000000
55 C 4 XX -0.232977 0.000000 -0.342458 0.036790 0.000000
56 C 4 YY -0.067421 0.000000 0.462899 -0.082960 0.000000
57 C 4 ZZ 0.300399 0.000000 -0.120441 0.046170 0.000000
58 C 4 XY 0.000000 -0.114631 0.000000 0.000000 0.835055
59 C 4 XZ 0.000000 0.387861 0.000000 0.000000 -0.308442
60 C 4 YZ -0.372940 0.000000 -0.229418 -0.364927 0.000000
61 N 5 S -0.313337 0.000000 0.000000 0.141553 0.000000
62 N 5 S -0.689795 0.000000 0.000000 0.289028 0.000000
63 N 5 S 1.243177 0.000000 0.000000 -0.907750 0.000000
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 N 5 Y 0.000000 0.000000 0.124869 0.000000 0.000000
66 N 5 Z 0.421513 0.000000 0.000000 -0.438484 0.000000
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.000000 0.000000 2.078173 0.000000 0.000000
69 N 5 Z -2.131551 0.000000 0.000000 1.689768 0.000000
70 N 5 XX 0.102145 0.000000 0.000000 -0.032872 0.000000
71 N 5 YY -0.102158 0.000000 0.000000 -0.153717 0.000000
72 N 5 ZZ 0.000013 0.000000 0.000000 0.186589 0.000000
73 N 5 XY 0.000000 -0.116092 0.000000 0.000000 0.393640
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 0.000000 -0.035940 0.000000 0.000000
76 H 6 S 0.676641 0.000000 0.000000 -0.578491 0.000000
77 H 6 S 0.161568 0.000000 0.000000 -0.092274 0.000000
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
79 H 6 Y 0.000000 0.000000 -0.888117 0.000000 0.000000
80 H 6 Z 0.045554 0.000000 0.000000 -0.421650 0.000000
81 H 7 S -0.042685 0.000000 0.029244 -0.121139 0.000000
82 H 7 S -0.466385 0.000000 -0.054666 0.353753 0.000000
83 H 7 X 0.000000 -0.618605 0.000000 0.000000 -0.150928
84 H 7 Y 0.096668 0.000000 -0.110986 -0.204827 0.000000
85 H 7 Z -0.420380 0.000000 -0.188110 -0.020298 0.000000
86 H 8 S -0.042685 0.000000 -0.029244 -0.121139 0.000000
87 H 8 S -0.466385 0.000000 0.054666 0.353753 0.000000
88 H 8 X 0.000000 0.618605 0.000000 0.000000 0.150928
89 H 8 Y -0.096668 0.000000 -0.110986 0.204827 0.000000
90 H 8 Z -0.420380 0.000000 0.188110 -0.020298 0.000000
91 H 9 S -0.019784 0.000000 0.040805 0.241098 0.000000
92 H 9 S 0.100238 0.000000 0.161149 -0.097708 0.000000
93 H 9 X 0.000000 -0.373019 0.000000 0.000000 -0.216023
94 H 9 Y -0.004985 0.000000 -0.080668 0.242138 0.000000
95 H 9 Z -0.280927 0.000000 0.078253 -0.062795 0.000000
96 H 10 S -0.019784 0.000000 -0.040805 0.241098 0.000000
97 H 10 S 0.100238 0.000000 -0.161149 -0.097708 0.000000
98 H 10 X 0.000000 0.373019 0.000000 0.000000 0.216023
99 H 10 Y 0.004985 0.000000 -0.080668 -0.242138 0.000000
100 H 10 Z -0.280927 0.000000 -0.078253 -0.062795 0.000000
76 77 78 79 80
2.1564 2.1976 2.2269 2.3026 2.3296
A A A A A
1 C 1 S 0.000000 0.407683 0.003519 -0.309080 -0.189294
2 C 1 S 0.000000 0.748113 -0.080676 -0.615618 -0.315510
3 C 1 S 0.000000 -2.072105 -1.247263 2.042972 4.027146
4 C 1 X 0.004384 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 0.052884 0.232174 -0.035781 -0.327051
6 C 1 Z 0.000000 0.176520 0.397222 -0.281626 -0.299276
7 C 1 X 0.014988 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 0.737463 -0.090785 -0.804311 -1.745876
9 C 1 Z 0.000000 1.497851 0.734970 -0.654490 -1.109306
10 C 1 XX 0.000000 0.607642 0.460188 -0.317035 -0.414328
11 C 1 YY 0.000000 -0.344731 -0.142973 -0.167151 0.132857
12 C 1 ZZ 0.000000 -0.262912 -0.317215 0.484186 0.281471
13 C 1 XY 0.385254 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.362432 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 -0.083276 -0.000670 0.344019 0.070245
16 C 2 S 0.000000 -0.407683 0.003519 -0.309080 0.189294
17 C 2 S 0.000000 -0.748113 -0.080676 -0.615618 0.315510
18 C 2 S 0.000000 2.072105 -1.247263 2.042972 -4.027146
19 C 2 X 0.004384 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000000 0.052884 -0.232174 0.035781 -0.327051
21 C 2 Z 0.000000 -0.176520 0.397222 -0.281626 0.299276
22 C 2 X 0.014988 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.737463 0.090785 0.804311 -1.745876
24 C 2 Z 0.000000 -1.497851 0.734970 -0.654490 1.109306
25 C 2 XX 0.000000 -0.607642 0.460188 -0.317035 0.414328
26 C 2 YY 0.000000 0.344731 -0.142973 -0.167151 -0.132857
27 C 2 ZZ 0.000000 0.262912 -0.317215 0.484186 -0.281471
28 C 2 XY -0.385254 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.362432 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 -0.083276 0.000670 -0.344019 0.070245
31 C 3 S 0.000000 0.262360 -0.178722 0.141067 0.339778
32 C 3 S 0.000000 0.478479 -0.293188 0.245928 0.585696
33 C 3 S 0.000000 -1.504204 1.583259 -1.566087 -5.943133
34 C 3 X -0.027944 0.000000 0.000000 0.000000 0.000000
35 C 3 Y 0.000000 0.456296 0.019728 -0.316958 0.407616
36 C 3 Z 0.000000 0.258621 0.341122 -0.323884 -0.518924
37 C 3 X -0.003357 0.000000 0.000000 0.000000 0.000000
38 C 3 Y 0.000000 2.519030 0.213496 0.210156 1.826964
39 C 3 Z 0.000000 0.611789 0.863820 -1.005209 -2.409861
40 C 3 XX 0.000000 0.357975 -0.512841 0.296955 0.614326
41 C 3 YY 0.000000 -0.600756 -0.176060 -0.353010 -0.321857
42 C 3 ZZ 0.000000 0.242781 0.688900 0.056055 -0.292469
43 C 3 XY -0.176241 0.000000 0.000000 0.000000 0.000000
44 C 3 XZ 0.511951 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.000000 0.220657 0.119086 0.032077 0.093095
46 C 4 S 0.000000 -0.262360 -0.178722 0.141067 -0.339778
47 C 4 S 0.000000 -0.478479 -0.293188 0.245928 -0.585696
48 C 4 S 0.000000 1.504204 1.583259 -1.566087 5.943133
49 C 4 X -0.027944 0.000000 0.000000 0.000000 0.000000
50 C 4 Y 0.000000 0.456296 -0.019728 0.316958 0.407616
51 C 4 Z 0.000000 -0.258621 0.341122 -0.323884 0.518924
52 C 4 X -0.003357 0.000000 0.000000 0.000000 0.000000
53 C 4 Y 0.000000 2.519030 -0.213496 -0.210156 1.826964
54 C 4 Z 0.000000 -0.611789 0.863820 -1.005209 2.409861
55 C 4 XX 0.000000 -0.357975 -0.512841 0.296955 -0.614326
56 C 4 YY 0.000000 0.600756 -0.176060 -0.353010 0.321857
57 C 4 ZZ 0.000000 -0.242781 0.688900 0.056055 0.292469
58 C 4 XY 0.176241 0.000000 0.000000 0.000000 0.000000
59 C 4 XZ 0.511951 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ 0.000000 0.220657 -0.119086 -0.032077 0.093095
61 N 5 S 0.000000 0.000000 0.375251 0.252378 0.000000
62 N 5 S 0.000000 0.000000 0.833006 0.573345 0.000000
63 N 5 S 0.000000 0.000000 -0.966066 -1.132007 0.000000
64 N 5 X 0.123366 0.000000 0.000000 0.000000 0.000000
65 N 5 Y 0.000000 0.317486 0.000000 0.000000 -0.117622
66 N 5 Z 0.000000 0.000000 -0.346462 0.138779 0.000000
67 N 5 X 0.046977 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.000000 -0.568255 0.000000 0.000000 -0.955910
69 N 5 Z 0.000000 0.000000 0.788017 -0.224926 0.000000
70 N 5 XX 0.000000 0.000000 -0.124302 -0.195263 0.000000
71 N 5 YY 0.000000 0.000000 0.243597 0.281688 0.000000
72 N 5 ZZ 0.000000 0.000000 -0.119295 -0.086425 0.000000
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ 0.371934 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 -0.108281 0.000000 0.000000 0.040684
76 H 6 S 0.000000 0.000000 -0.128363 0.207206 0.000000
77 H 6 S 0.000000 0.000000 -0.234681 -0.005311 0.000000
78 H 6 X -0.387720 0.000000 0.000000 0.000000 0.000000
79 H 6 Y 0.000000 0.151695 0.000000 0.000000 0.263041
80 H 6 Z 0.000000 0.000000 0.050698 0.366718 0.000000
81 H 7 S 0.000000 0.097547 0.149791 -0.001617 0.020084
82 H 7 S 0.000000 -0.538292 -0.048114 0.299763 0.544502
83 H 7 X -0.440861 0.000000 0.000000 0.000000 0.000000
84 H 7 Y 0.000000 0.271072 0.178609 -0.139692 -0.261331
85 H 7 Z 0.000000 -0.074232 -0.119342 -0.328115 -0.045519
86 H 8 S 0.000000 -0.097547 0.149791 -0.001617 -0.020084
87 H 8 S 0.000000 0.538292 -0.048114 0.299763 -0.544502
88 H 8 X -0.440861 0.000000 0.000000 0.000000 0.000000
89 H 8 Y 0.000000 0.271072 -0.178609 0.139692 -0.261331
90 H 8 Z 0.000000 0.074232 -0.119342 -0.328115 0.045519
91 H 9 S 0.000000 0.050680 -0.149182 0.025375 -0.010107
92 H 9 S 0.000000 -0.393457 0.257368 -0.304268 -0.875361
93 H 9 X 0.468647 0.000000 0.000000 0.000000 0.000000
94 H 9 Y 0.000000 -0.071984 0.012995 0.330480 0.281664
95 H 9 Z 0.000000 -0.210297 0.288955 0.215022 -0.360502
96 H 10 S 0.000000 -0.050680 -0.149182 0.025375 0.010107
97 H 10 S 0.000000 0.393457 0.257368 -0.304268 0.875361
98 H 10 X 0.468647 0.000000 0.000000 0.000000 0.000000
99 H 10 Y 0.000000 -0.071984 -0.012995 -0.330480 0.281664
100 H 10 Z 0.000000 0.210297 0.288955 0.215022 0.360502
81 82 83 84 85
2.4895 2.5081 2.5100 2.6496 2.7130
A A A A A
1 C 1 S -0.027859 0.000000 0.009399 0.000000 -0.002347
2 C 1 S -0.042618 0.000000 -0.095454 0.000000 0.114028
3 C 1 S -0.109062 0.000000 -2.711389 0.000000 4.663348
4 C 1 X 0.000000 -0.071267 0.000000 -0.078926 0.000000
5 C 1 Y 0.611174 0.000000 0.221989 0.000000 0.270632
6 C 1 Z -0.120801 0.000000 -0.236761 0.000000 -0.197220
7 C 1 X 0.000000 -0.040841 0.000000 -0.064584 0.000000
8 C 1 Y 0.574993 0.000000 1.407712 0.000000 -1.787913
9 C 1 Z -0.344887 0.000000 -0.959734 0.000000 -1.042960
10 C 1 XX -0.056951 0.000000 0.451295 0.000000 -0.509420
11 C 1 YY -0.353178 0.000000 0.305472 0.000000 0.290437
12 C 1 ZZ 0.410129 0.000000 -0.756767 0.000000 0.218983
13 C 1 XY 0.000000 0.386361 0.000000 0.435577 0.000000
14 C 1 XZ 0.000000 0.518782 0.000000 -0.416250 0.000000
15 C 1 YZ 0.343312 0.000000 -0.050697 0.000000 -0.303480
16 C 2 S -0.027859 0.000000 -0.009399 0.000000 0.002347
17 C 2 S -0.042618 0.000000 0.095454 0.000000 -0.114028
18 C 2 S -0.109062 0.000000 2.711389 0.000000 -4.663348
19 C 2 X 0.000000 0.071267 0.000000 0.078926 0.000000
20 C 2 Y -0.611174 0.000000 0.221989 0.000000 0.270632
21 C 2 Z -0.120801 0.000000 0.236761 0.000000 0.197220
22 C 2 X 0.000000 0.040841 0.000000 0.064584 0.000000
23 C 2 Y -0.574993 0.000000 1.407712 0.000000 -1.787913
24 C 2 Z -0.344887 0.000000 0.959734 0.000000 1.042960
25 C 2 XX -0.056951 0.000000 -0.451295 0.000000 0.509420
26 C 2 YY -0.353178 0.000000 -0.305472 0.000000 -0.290437
27 C 2 ZZ 0.410129 0.000000 0.756767 0.000000 -0.218983
28 C 2 XY 0.000000 0.386361 0.000000 0.435577 0.000000
29 C 2 XZ 0.000000 -0.518782 0.000000 0.416250 0.000000
30 C 2 YZ -0.343312 0.000000 -0.050697 0.000000 -0.303480
31 C 3 S 0.015870 0.000000 0.276657 0.000000 0.249020
32 C 3 S 0.009190 0.000000 0.630507 0.000000 0.330023
33 C 3 S -0.355656 0.000000 1.148086 0.000000 -7.078274
34 C 3 X 0.000000 0.137287 0.000000 0.015021 0.000000
35 C 3 Y -0.126220 0.000000 -0.007720 0.000000 0.048556
36 C 3 Z -0.213560 0.000000 0.281653 0.000000 0.235578
37 C 3 X 0.000000 0.088814 0.000000 0.013683 0.000000
38 C 3 Y -0.034078 0.000000 -1.024354 0.000000 2.074815
39 C 3 Z -0.266474 0.000000 0.157619 0.000000 -2.513583
40 C 3 XX 0.149912 0.000000 -0.115011 0.000000 0.738818
41 C 3 YY -0.087264 0.000000 0.368216 0.000000 -0.457712
42 C 3 ZZ -0.062648 0.000000 -0.253205 0.000000 -0.281105
43 C 3 XY 0.000000 -0.377915 0.000000 -0.476168 0.000000
44 C 3 XZ 0.000000 0.807119 0.000000 0.007999 0.000000
45 C 3 YZ -0.062851 0.000000 0.105969 0.000000 -0.456347
46 C 4 S 0.015870 0.000000 -0.276657 0.000000 -0.249020
47 C 4 S 0.009190 0.000000 -0.630507 0.000000 -0.330023
48 C 4 S -0.355656 0.000000 -1.148086 0.000000 7.078274
49 C 4 X 0.000000 -0.137287 0.000000 -0.015021 0.000000
50 C 4 Y 0.126220 0.000000 -0.007720 0.000000 0.048556
51 C 4 Z -0.213560 0.000000 -0.281653 0.000000 -0.235578
52 C 4 X 0.000000 -0.088814 0.000000 -0.013683 0.000000
53 C 4 Y 0.034078 0.000000 -1.024354 0.000000 2.074815
54 C 4 Z -0.266474 0.000000 -0.157619 0.000000 2.513583
55 C 4 XX 0.149912 0.000000 0.115011 0.000000 -0.738818
56 C 4 YY -0.087264 0.000000 -0.368216 0.000000 0.457712
57 C 4 ZZ -0.062648 0.000000 0.253205 0.000000 0.281105
58 C 4 XY 0.000000 -0.377915 0.000000 -0.476168 0.000000
59 C 4 XZ 0.000000 -0.807119 0.000000 -0.007999 0.000000
60 C 4 YZ 0.062851 0.000000 0.105969 0.000000 -0.456347
61 N 5 S -0.416901 0.000000 0.000000 0.000000 0.000000
62 N 5 S -0.837472 0.000000 0.000000 0.000000 0.000000
63 N 5 S 1.863969 0.000000 0.000000 0.000000 0.000000
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 N 5 Y 0.000000 0.000000 -0.196919 0.000000 -0.353490
66 N 5 Z -0.542391 0.000000 0.000000 0.000000 0.000000
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.000000 0.000000 3.131986 0.000000 -1.072099
69 N 5 Z -1.589594 0.000000 0.000000 0.000000 0.000000
70 N 5 XX -0.464128 0.000000 0.000000 0.000000 0.000000
71 N 5 YY 0.213975 0.000000 0.000000 0.000000 0.000000
72 N 5 ZZ 0.250153 0.000000 0.000000 0.000000 0.000000
73 N 5 XY 0.000000 -0.237232 0.000000 1.014871 0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 0.000000 -0.449033 0.000000 -0.005149
76 H 6 S 0.491954 0.000000 0.000000 0.000000 0.000000
77 H 6 S 0.674338 0.000000 0.000000 0.000000 0.000000
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
79 H 6 Y 0.000000 0.000000 -0.395384 0.000000 0.295470
80 H 6 Z -0.782306 0.000000 0.000000 0.000000 0.000000
81 H 7 S -0.254301 0.000000 0.096633 0.000000 -0.315447
82 H 7 S -0.320448 0.000000 -0.021810 0.000000 0.225396
83 H 7 X 0.000000 -0.350531 0.000000 -0.089627 0.000000
84 H 7 Y 0.496907 0.000000 -0.308664 0.000000 0.347514
85 H 7 Z 0.041824 0.000000 0.417279 0.000000 0.451422
86 H 8 S -0.254301 0.000000 -0.096633 0.000000 0.315447
87 H 8 S -0.320448 0.000000 0.021810 0.000000 -0.225396
88 H 8 X 0.000000 0.350531 0.000000 0.089627 0.000000
89 H 8 Y -0.496907 0.000000 -0.308664 0.000000 0.347514
90 H 8 Z 0.041824 0.000000 -0.417279 0.000000 -0.451422
91 H 9 S -0.014113 0.000000 0.055762 0.000000 0.213074
92 H 9 S -0.103999 0.000000 0.085596 0.000000 -0.479717
93 H 9 X 0.000000 0.524705 0.000000 0.183956 0.000000
94 H 9 Y 0.089682 0.000000 -0.040843 0.000000 -0.362940
95 H 9 Z 0.013066 0.000000 -0.231632 0.000000 0.325705
96 H 10 S -0.014113 0.000000 -0.055762 0.000000 -0.213074
97 H 10 S -0.103999 0.000000 -0.085596 0.000000 0.479717
98 H 10 X 0.000000 -0.524705 0.000000 -0.183956 0.000000
99 H 10 Y -0.089682 0.000000 -0.040843 0.000000 -0.362940
100 H 10 Z 0.013066 0.000000 0.231632 0.000000 -0.325705
86 87 88 89 90
2.7347 2.7569 2.8064 2.9539 2.9822
A A A A A
1 C 1 S 0.108091 0.000000 0.100691 -0.362659 -0.195861
2 C 1 S 0.259159 0.000000 0.129842 -0.741970 -0.484572
3 C 1 S 1.251905 0.000000 -1.808426 0.169775 -0.209904
4 C 1 X 0.000000 0.096611 0.000000 0.000000 0.000000
5 C 1 Y 0.437404 0.000000 0.035976 0.439158 -0.585644
6 C 1 Z 0.276359 0.000000 -0.426583 0.453334 -0.194062
7 C 1 X 0.000000 0.081097 0.000000 0.000000 0.000000
8 C 1 Y -0.268788 0.000000 0.461090 0.426559 -0.469056
9 C 1 Z -0.284320 0.000000 0.364402 -0.658664 -0.275915
10 C 1 XX -0.127487 0.000000 0.337568 -0.072211 0.349471
11 C 1 YY 0.514811 0.000000 -0.403054 0.324266 -0.529786
12 C 1 ZZ -0.387324 0.000000 0.065486 -0.252055 0.180316
13 C 1 XY 0.000000 -0.556282 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 -0.103100 0.000000 0.000000 0.000000
15 C 1 YZ 0.024973 0.000000 0.661763 -0.240826 -0.581958
16 C 2 S 0.108091 0.000000 0.100691 0.362659 0.195861
17 C 2 S 0.259159 0.000000 0.129842 0.741970 0.484572
18 C 2 S 1.251905 0.000000 -1.808426 -0.169775 0.209904
19 C 2 X 0.000000 0.096611 0.000000 0.000000 0.000000
20 C 2 Y -0.437404 0.000000 -0.035976 0.439158 -0.585644
21 C 2 Z 0.276359 0.000000 -0.426583 -0.453334 0.194062
22 C 2 X 0.000000 0.081097 0.000000 0.000000 0.000000
23 C 2 Y 0.268788 0.000000 -0.461090 0.426559 -0.469056
24 C 2 Z -0.284320 0.000000 0.364402 0.658664 0.275915
25 C 2 XX -0.127487 0.000000 0.337568 0.072211 -0.349471
26 C 2 YY 0.514811 0.000000 -0.403054 -0.324266 0.529786
27 C 2 ZZ -0.387324 0.000000 0.065486 0.252055 -0.180316
28 C 2 XY 0.000000 0.556282 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 -0.103100 0.000000 0.000000 0.000000
30 C 2 YZ -0.024973 0.000000 -0.661763 -0.240826 -0.581958
31 C 3 S 0.356495 0.000000 -0.247591 -0.174550 -0.049973
32 C 3 S 0.786047 0.000000 -0.465266 -0.327209 -0.185278
33 C 3 S -0.301442 0.000000 1.560957 1.326951 -1.541060
34 C 3 X 0.000000 -0.037119 0.000000 0.000000 0.000000
35 C 3 Y 0.294704 0.000000 0.432843 0.561952 -0.233935
36 C 3 Z -0.320793 0.000000 -0.444184 0.124977 0.475817
37 C 3 X 0.000000 -0.035361 0.000000 0.000000 0.000000
38 C 3 Y 0.165090 0.000000 0.198398 -1.224625 0.240906
39 C 3 Z -0.554104 0.000000 0.359507 -0.167409 -0.143506
40 C 3 XX -0.119328 0.000000 -0.267737 -0.175409 0.342814
41 C 3 YY -0.208954 0.000000 0.613418 -0.881777 -0.352179
42 C 3 ZZ 0.328283 0.000000 -0.345680 1.057186 0.009365
43 C 3 XY 0.000000 0.058576 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 -0.213825 0.000000 0.000000 0.000000
45 C 3 YZ -0.271135 0.000000 -0.194618 0.380897 0.499518
46 C 4 S 0.356495 0.000000 -0.247591 0.174550 0.049973
47 C 4 S 0.786047 0.000000 -0.465266 0.327209 0.185278
48 C 4 S -0.301442 0.000000 1.560957 -1.326951 1.541060
49 C 4 X 0.000000 -0.037119 0.000000 0.000000 0.000000
50 C 4 Y -0.294704 0.000000 -0.432843 0.561952 -0.233935
51 C 4 Z -0.320793 0.000000 -0.444184 -0.124977 -0.475817
52 C 4 X 0.000000 -0.035361 0.000000 0.000000 0.000000
53 C 4 Y -0.165090 0.000000 -0.198398 -1.224625 0.240906
54 C 4 Z -0.554104 0.000000 0.359507 0.167409 0.143506
55 C 4 XX -0.119328 0.000000 -0.267737 0.175409 -0.342814
56 C 4 YY -0.208954 0.000000 0.613418 0.881777 0.352179
57 C 4 ZZ 0.328283 0.000000 -0.345680 -1.057186 -0.009365
58 C 4 XY 0.000000 -0.058576 0.000000 0.000000 0.000000
59 C 4 XZ 0.000000 -0.213825 0.000000 0.000000 0.000000
60 C 4 YZ 0.271135 0.000000 0.194618 0.380897 0.499518
61 N 5 S 0.120250 0.000000 0.083377 0.000000 0.000000
62 N 5 S 0.269711 0.000000 0.304525 0.000000 0.000000
63 N 5 S -0.283104 0.000000 1.954621 0.000000 0.000000
64 N 5 X 0.000000 -0.021684 0.000000 0.000000 0.000000
65 N 5 Y 0.000000 0.000000 0.000000 -0.241698 -0.165423
66 N 5 Z 0.358807 0.000000 -0.121469 0.000000 0.000000
67 N 5 X 0.000000 -0.125626 0.000000 0.000000 0.000000
68 N 5 Y 0.000000 0.000000 0.000000 0.922617 -0.074559
69 N 5 Z 1.079840 0.000000 -0.460216 0.000000 0.000000
70 N 5 XX -0.134238 0.000000 -0.502538 0.000000 0.000000
71 N 5 YY 0.059066 0.000000 0.395731 0.000000 0.000000
72 N 5 ZZ 0.075172 0.000000 0.106807 0.000000 0.000000
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ 0.000000 1.091263 0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 0.000000 0.000000 -0.275534 -0.185256
76 H 6 S -0.686842 0.000000 -0.330230 0.000000 0.000000
77 H 6 S -0.355641 0.000000 -0.062801 0.000000 0.000000
78 H 6 X 0.000000 -0.544449 0.000000 0.000000 0.000000
79 H 6 Y 0.000000 0.000000 0.000000 0.009086 0.175625
80 H 6 Z 0.556225 0.000000 0.349289 0.000000 0.000000
81 H 7 S -0.600342 0.000000 0.116501 -0.195287 1.019913
82 H 7 S -0.081895 0.000000 0.042256 -0.093506 0.390304
83 H 7 X 0.000000 0.289838 0.000000 0.000000 0.000000
84 H 7 Y 0.508691 0.000000 -0.041075 0.056991 -0.808932
85 H 7 Z 0.477361 0.000000 -0.353350 0.308706 -0.312757
86 H 8 S -0.600342 0.000000 0.116501 0.195287 -1.019913
87 H 8 S -0.081895 0.000000 0.042256 0.093506 -0.390304
88 H 8 X 0.000000 0.289838 0.000000 0.000000 0.000000
89 H 8 Y -0.508691 0.000000 0.041075 0.056991 -0.808932
90 H 8 Z 0.477361 0.000000 -0.353350 -0.308706 0.312757
91 H 9 S -0.672997 0.000000 -0.456222 -0.111080 0.750780
92 H 9 S -0.360716 0.000000 -0.199874 0.064200 0.174033
93 H 9 X 0.000000 -0.106575 0.000000 0.000000 0.000000
94 H 9 Y 0.578364 0.000000 -0.062443 0.622720 -0.269454
95 H 9 Z -0.511177 0.000000 -0.594445 0.282939 0.651477
96 H 10 S -0.672997 0.000000 -0.456222 0.111080 -0.750780
97 H 10 S -0.360716 0.000000 -0.199874 -0.064200 -0.174033
98 H 10 X 0.000000 -0.106575 0.000000 0.000000 0.000000
99 H 10 Y -0.578364 0.000000 0.062443 0.622720 -0.269454
100 H 10 Z -0.511177 0.000000 -0.594445 -0.282939 -0.651477
91 92 93 94 95
3.0012 3.0716 3.1733 3.7139 3.7934
A A A A A
1 C 1 S -0.227340 -0.068532 0.104018 0.016012 -0.055344
2 C 1 S -0.586061 -0.195923 0.240236 0.133121 -0.191060
3 C 1 S -1.826284 -0.860183 -0.739790 1.639766 -1.345129
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y -0.131512 0.354908 -0.454665 0.158041 -0.258301
6 C 1 Z -0.250785 -0.103733 0.344901 0.261305 -0.035748
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.462136 0.674568 0.088349 -0.160413 -0.020597
9 C 1 Z -0.005382 -0.248578 0.386366 -0.498292 -0.144293
10 C 1 XX 0.467554 0.149718 0.091996 -0.376431 0.378891
11 C 1 YY -0.201619 0.296227 0.382270 0.869778 -0.864816
12 C 1 ZZ -0.265935 -0.445945 -0.474266 -0.493347 0.485925
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ -0.635895 0.226738 -0.788355 0.806004 -0.751507
16 C 2 S -0.227340 -0.068532 -0.104018 -0.016012 -0.055344
17 C 2 S -0.586061 -0.195923 -0.240236 -0.133121 -0.191060
18 C 2 S -1.826284 -0.860183 0.739790 -1.639766 -1.345129
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.131512 -0.354908 -0.454665 0.158041 0.258301
21 C 2 Z -0.250785 -0.103733 -0.344901 -0.261305 -0.035748
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y -0.462136 -0.674568 0.088349 -0.160413 0.020597
24 C 2 Z -0.005382 -0.248578 -0.386366 0.498292 -0.144293
25 C 2 XX 0.467554 0.149718 -0.091996 0.376431 0.378891
26 C 2 YY -0.201619 0.296227 -0.382270 -0.869778 -0.864816
27 C 2 ZZ -0.265935 -0.445945 0.474266 0.493347 0.485925
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.635895 -0.226738 -0.788355 0.806004 0.751507
31 C 3 S 0.212309 0.013602 0.127064 -0.024917 0.023270
32 C 3 S 0.482424 -0.022589 0.279561 -0.183285 0.098083
33 C 3 S 0.752705 -0.477685 0.768635 -2.825761 0.555908
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y 0.183360 -0.148406 0.248509 -0.238676 -0.040679
36 C 3 Z 0.036134 0.591336 0.278582 0.291804 -0.112969
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y 0.037539 -0.297485 0.002215 0.159282 -0.048582
39 C 3 Z 0.164412 0.284119 0.304591 -0.479009 0.195896
40 C 3 XX -0.199946 0.261548 -0.089694 0.570390 -0.200933
41 C 3 YY -0.210351 0.008419 -0.281178 0.104681 -0.208503
42 C 3 ZZ 0.410297 -0.269967 0.370871 -0.675071 0.409436
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ -0.241061 0.516417 -0.108149 1.650104 -0.408746
46 C 4 S 0.212309 0.013602 -0.127064 0.024917 0.023270
47 C 4 S 0.482424 -0.022589 -0.279561 0.183285 0.098083
48 C 4 S 0.752705 -0.477685 -0.768635 2.825761 0.555908
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y -0.183360 0.148406 0.248509 -0.238676 0.040679
51 C 4 Z 0.036134 0.591336 -0.278582 -0.291804 -0.112969
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y -0.037539 0.297485 0.002215 0.159282 0.048582
54 C 4 Z 0.164412 0.284119 -0.304591 0.479009 0.195896
55 C 4 XX -0.199946 0.261548 0.089694 -0.570390 -0.200933
56 C 4 YY -0.210351 0.008419 0.281178 -0.104681 -0.208503
57 C 4 ZZ 0.410297 -0.269967 -0.370871 0.675071 0.409436
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ 0.241061 -0.516417 -0.108149 1.650104 0.408746
61 N 5 S -0.529080 -0.368899 0.000000 0.000000 -0.072848
62 N 5 S -1.082910 -0.624264 0.000000 0.000000 -0.054649
63 N 5 S 2.011987 3.507539 0.000000 0.000000 1.893045
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 N 5 Y 0.000000 0.000000 -0.436682 0.086217 0.000000
66 N 5 Z -0.186742 0.546727 0.000000 0.000000 0.402838
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.000000 0.000000 -0.283899 0.323840 0.000000
69 N 5 Z -1.280379 -0.303944 0.000000 0.000000 0.538941
70 N 5 XX -0.263663 -0.887008 0.000000 0.000000 -0.486716
71 N 5 YY 0.660099 0.449560 0.000000 0.000000 -0.989089
72 N 5 ZZ -0.396436 0.437448 0.000000 0.000000 1.475805
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 0.000000 1.308935 0.314964 0.000000
76 H 6 S 0.634567 -1.001004 0.000000 0.000000 -1.552589
77 H 6 S 0.334038 -0.145556 0.000000 0.000000 -0.209171
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
79 H 6 Y 0.000000 0.000000 -0.466409 -0.231247 0.000000
80 H 6 Z -0.540158 0.763843 0.000000 0.000000 0.964404
81 H 7 S 0.792153 -0.240104 0.267181 -0.980105 1.024731
82 H 7 S 0.134722 -0.088360 0.030162 -0.055550 0.234458
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
84 H 7 Y -0.769180 0.032480 -0.327138 0.560523 -0.522520
85 H 7 Z 0.031998 0.226958 0.217780 0.244948 -0.289911
86 H 8 S 0.792153 -0.240104 -0.267181 0.980105 1.024731
87 H 8 S 0.134722 -0.088360 -0.030162 0.055550 0.234458
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
89 H 8 Y 0.769180 -0.032480 -0.327138 0.560523 0.522520
90 H 8 Z 0.031998 0.226958 -0.217780 -0.244948 -0.289911
91 H 9 S -0.457524 0.772315 -0.209062 1.528179 -0.412380
92 H 9 S -0.089038 0.288666 0.035289 0.120103 0.010570
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 9 Y 0.330959 -0.406138 0.167461 -0.529007 0.264915
95 H 9 Z -0.245186 0.435329 -0.057972 0.759824 -0.132966
96 H 10 S -0.457524 0.772315 0.209062 -1.528179 -0.412380
97 H 10 S -0.089038 0.288666 -0.035289 -0.120103 0.010570
98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
99 H 10 Y -0.330959 0.406138 0.167461 -0.529007 -0.264915
100 H 10 Z -0.245186 0.435329 0.057972 -0.759824 -0.132966
...... END OF RHF CALCULATION ......
STEP CPU TIME = 1.24 TOTAL CPU TIME = 3.0 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 3.3 SECONDS, CPU UTILIZATION IS 90.69%
----------------------------------------------------------------
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 2.00393 1.86960
2 C 1 S 0.65859 0.47765
3 C 1 S 0.39317 0.27202
4 C 1 X 0.59041 0.54337
5 C 1 Y 0.67803 0.59937
6 C 1 Z 0.72567 0.64492
7 C 1 X 0.46333 0.48618
8 C 1 Y 0.11233 0.30751
9 C 1 Z 0.17153 0.28951
10 C 1 XX 0.02032 0.08428
11 C 1 YY 0.01214 0.19148
12 C 1 ZZ 0.01116 0.18402
13 C 1 XY 0.02210 0.02385
14 C 1 XZ 0.04209 0.05122
15 C 1 YZ 0.00000 0.08878
16 C 2 S 2.00393 1.86960
17 C 2 S 0.65859 0.47765
18 C 2 S 0.39317 0.27202
19 C 2 X 0.59041 0.54337
20 C 2 Y 0.67803 0.59937
21 C 2 Z 0.72567 0.64492
22 C 2 X 0.46333 0.48618
23 C 2 Y 0.11233 0.30751
24 C 2 Z 0.17153 0.28951
25 C 2 XX 0.02032 0.08428
26 C 2 YY 0.01214 0.19148
27 C 2 ZZ 0.01116 0.18402
28 C 2 XY 0.02210 0.02385
29 C 2 XZ 0.04209 0.05122
30 C 2 YZ 0.00000 0.08878
31 C 3 S 2.00437 1.86873
32 C 3 S 0.64835 0.47313
33 C 3 S 0.47404 0.27455
34 C 3 X 0.58220 0.52794
35 C 3 Y 0.71745 0.63563
36 C 3 Z 0.72463 0.64014
37 C 3 X 0.48883 0.50156
38 C 3 Y 0.19706 0.32090
39 C 3 Z 0.17389 0.33044
40 C 3 XX 0.01854 0.08509
41 C 3 YY 0.01002 0.17991
42 C 3 ZZ 0.01255 0.19175
43 C 3 XY 0.01123 0.02928
44 C 3 XZ 0.02512 0.02213
45 C 3 YZ 0.00000 0.07052
46 C 4 S 2.00437 1.86873
47 C 4 S 0.64835 0.47313
48 C 4 S 0.47404 0.27455
49 C 4 X 0.58220 0.52794
50 C 4 Y 0.71745 0.63563
51 C 4 Z 0.72463 0.64014
52 C 4 X 0.48883 0.50156
53 C 4 Y 0.19706 0.32090
54 C 4 Z 0.17389 0.33044
55 C 4 XX 0.01854 0.08509
56 C 4 YY 0.01002 0.17991
57 C 4 ZZ 0.01255 0.19175
58 C 4 XY 0.01123 0.02928
59 C 4 XZ 0.02512 0.02213
60 C 4 YZ 0.00000 0.07052
61 N 5 S 2.00374 1.88753
62 N 5 S 0.72498 0.51564
63 N 5 S 0.66479 0.31875
64 N 5 X 0.88857 0.83082
65 N 5 Y 0.77540 0.69104
66 N 5 Z 0.76790 0.67974
67 N 5 X 0.69065 0.63830
68 N 5 Y 0.37204 0.40666
69 N 5 Z 0.28653 0.42311
70 N 5 XX 0.01135 0.11184
71 N 5 YY 0.00580 0.16985
72 N 5 ZZ 0.01131 0.18275
73 N 5 XY 0.00258 0.02428
74 N 5 XZ 0.01289 0.00421
75 N 5 YZ 0.00000 0.02867
76 H 6 S 0.72873 0.56662
77 H 6 S 0.09727 0.18321
78 H 6 X 0.01475 0.04541
79 H 6 Y 0.00614 0.02249
80 H 6 Z 0.03764 0.06053
81 H 7 S 0.75726 0.59440
82 H 7 S 0.17587 0.24979
83 H 7 X 0.00723 0.02199
84 H 7 Y 0.02002 0.03787
85 H 7 Z 0.00623 0.01674
86 H 8 S 0.75726 0.59440
87 H 8 S 0.17587 0.24979
88 H 8 X 0.00723 0.02199
89 H 8 Y 0.02002 0.03787
90 H 8 Z 0.00623 0.01674
91 H 9 S 0.75883 0.59024
92 H 9 S 0.19669 0.25246
93 H 9 X 0.00704 0.02097
94 H 9 Y 0.01057 0.02391
95 H 9 Z 0.01568 0.03043
96 H 10 S 0.75883 0.59024
97 H 10 S 0.19669 0.25246
98 H 10 X 0.00704 0.02097
99 H 10 Y 0.01057 0.02391
100 H 10 Z 0.01568 0.03043
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.7438173
2 -0.1490897 4.7438173
3 0.5981569 -0.0972797 4.7452976
4 -0.0972797 0.5981569 0.5456268 4.7452976
5 0.4401986 0.4401986 -0.0809183 -0.0809183 6.1471926
6 -0.0299791 -0.0299791 0.0065608 0.0065608 0.3997630
7 0.4254557 0.0039361 -0.0290022 0.0036135 -0.0265032
8 0.0039361 0.4254557 0.0036135 -0.0290022 -0.0265032
9 -0.0386422 0.0082137 0.4329436 -0.0367076 0.0030011
10 0.0082137 -0.0386422 -0.0367076 0.4329436 0.0030011
6 7 8 9 10
6 0.5402537
7 -0.0041544 0.5961101
8 -0.0041544 -0.0001669 0.5961101
9 -0.0001681 -0.0025861 -0.0001007 0.6274954
10 -0.0001681 -0.0001007 -0.0025861 -0.0046529 0.6274954
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.904787 0.095213 6.113767 -0.113767
2 C 5.904787 0.095213 6.113767 -0.113767
3 C 6.088291 -0.088291 6.151705 -0.151705
4 C 6.088291 -0.088291 6.151705 -0.151705
5 N 7.218512 -0.218512 6.913210 0.086790
6 H 0.884535 0.115465 0.878258 0.121742
7 H 0.966602 0.033398 0.920788 0.079212
8 H 0.966602 0.033398 0.920788 0.079212
9 H 0.988796 0.011204 0.918005 0.081995
10 H 0.988796 0.011204 0.918005 0.081995
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C 3.06 2.74 0.11 0.00 0.00 0.00 0.00 5.90
2 C 3.06 2.74 0.11 0.00 0.00 0.00 0.00 5.90
3 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09
4 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09
5 N 3.39 3.78 0.04 0.00 0.00 0.00 0.00 7.22
6 H 0.83 0.06 0.00 0.00 0.00 0.00 0.00 0.88
7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97
8 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97
9 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99
10 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 2.243 0.074 1 3 1.376 1.601 1 5 1.369 1.194
1 7 1.075 0.988 2 4 1.376 1.601 2 5 1.369 1.194
2 8 1.075 0.988 3 4 1.424 1.346 3 9 1.075 0.994
4 10 1.075 0.994 5 6 1.002 0.973
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.854 3.854 0.000
2 C 3.854 3.854 0.000
3 C 3.975 3.975 0.000
4 C 3.975 3.975 -0.000
5 N 3.453 3.453 0.000
6 H 1.003 1.003 0.000
7 H 0.993 0.993 -0.000
8 H 0.993 0.993 0.000
9 H 0.994 0.994 0.000
10 H 0.994 0.994 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 -0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 -0.000000 1.979453 1.979453
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.0 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 3.4 SECONDS, CPU UTILIZATION IS 89.94%
---------------------------
COUPLED CLUSTER CALCULATION
---------------------------
CCTYP =CR-CCL
TOTAL NUMBER OF MOS = 95
NUMBER OF OCCUPIED MOS = 18
NUMBER OF FROZEN CORE MOS = 5
NUMBER OF FROZEN VIRTUAL MOS = 0
MAXIMUM CC ITERATIONS = 30
MAXIMUM DIIS ITERATIONS = 5
CONVERGENCE CRITERION FOR CC = 7
AMPLITUDE ACCURACY THRESHOLD = 0.0E+00
--------------------------------------------
PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
--------------------------------------------
NUMBER OF CORE MOLECULAR ORBITALS = 5
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 95
TOTAL NUMBER OF MOLECULAR ORBITALS = 95
TOTAL NUMBER OF ATOMIC ORBITALS = 100
THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
AO INTEGRALS WILL BE READ IN FROM DISK...
EVALUATING THE FROZEN CORE ENERGY...
----- FROZEN CORE ENERGY = -251.7078847894
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
# OF WORDS AVAILABLE = 40000000
# OF WORDS NEEDED = 45560202
PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION:
MINIMUM= 615202 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
MAXIMUM= 45560202 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS
( 505000 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS)
THIS RUN USES= 22835202 WORDS,
DISTRIBUTING 2 PASSES EACH CONTAINING 45 ORBITALS OVER 1 PROCESSORS.
CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
PASS # 1 TOOK 1.83 SECONDS.
PASS # 2 TOOK 2.29 SECONDS.
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 2188444
... END OF INTEGRAL TRANSFORMATION ...
STEP CPU TIME = 4.22 TOTAL CPU TIME = 7.3 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 7.7 SECONDS, CPU UTILIZATION IS 94.78%
CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES.
-----------------------
COUPLED-CLUSTER PROGRAM
-----------------------
-------------------------------------------------------
P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL
-------------------------------------------------------
*****************************************************************
THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER
OPTIONS:
CCTYP = LCCD, CCD, CCSD, CCSD(T)
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002).
CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q)
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000);
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000).
CCTYP = EOM-CCSD, CR-EOM
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004);
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
CCTYP = CR-CCL
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123,
224105-1 - 224105-10 (2005).
CCTYP = CR-EOML
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
P. PIECUCH, J. R. GOUR, AND M. WLOCH,
INT. J. QUANTUM CHEM. 109, 3268-3304 (2009);
K. KOWALSKI AND P. PIECUCH,
J. CHEM. PHYS. 120, 1715-1738 (2004).
IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE
OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
*****************************************************************
THE FOLLOWING CALCULATIONS WILL BE PERFORMED:
CCSD
THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD
THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS.
CONVERGENCE THRESHOLD: 1.0E-07
MAXIMUM NUMBER OF ITERATIONS: 30
MEMORY TO BE USED IN CC INTEGRAL SORTING IS 35639574 WORDS.
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 6421462 WORDS.
2188444 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
1222 [IJ|KL] TYPE, 24606 [AJ|KL] TYPE,
73045 [AB|IJ] TYPE, 132449 [IA|BJ] TYPE,
785369 [AB|CI] TYPE, 1171753 [AB|CD] TYPE.
TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES.
....... DONE WITH CC INTEGRAL PREPARATION .......
STEP CPU TIME = 1.20 TOTAL CPU TIME = 8.5 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 8.9 SECONDS, CPU UTILIZATION IS 95.38%
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 10606297 WORDS.
ITER: 1 CCSD CORR. ENERGY: -0.7029339971 CONV.: 1.0110E-02
ITER: 2 CCSD CORR. ENERGY: -0.7176173272 CONV.: -7.4329E-03
ITER: 3 CCSD CORR. ENERGY: -0.7195384520 CONV.: -1.9080E-03
ITER: 4 CCSD CORR. ENERGY: -0.7208874274 CONV.: -1.8032E-02
ITER: 5 CCSD CORR. ENERGY: -0.7209271575 CONV.: -1.7879E-02
ITER: 6 CCSD CORR. ENERGY: -0.7216944915 CONV.: -1.5051E-02
ITER: 7 CCSD CORR. ENERGY: -0.7241969860 CONV.: -5.5392E-03
ITER: 8 CCSD CORR. ENERGY: -0.7254775316 CONV.: 1.1333E-03
ITER: 9 CCSD CORR. ENERGY: -0.7256923779 CONV.: 1.3949E-04
ITER: 10 CCSD CORR. ENERGY: -0.7257118574 CONV.: 6.3622E-05
ITER: 11 CCSD CORR. ENERGY: -0.7257112340 CONV.: 1.4569E-05
ITER: 12 CCSD CORR. ENERGY: -0.7257132358 CONV.: -9.8644E-06
ITER: 13 CCSD CORR. ENERGY: -0.7257126469 CONV.: 1.8223E-06
ITER: 14 CCSD CORR. ENERGY: -0.7257127903 CONV.: 8.5978E-07
ITER: 15 CCSD CORR. ENERGY: -0.7257128023 CONV.: 4.0925E-07
ITER: 16 CCSD CORR. ENERGY: -0.7257128224 CONV.: 2.1014E-07
ITER: 17 CCSD CORR. ENERGY: -0.7257128301 CONV.: 9.0080E-08
ITER: 18 CCSD CORR. ENERGY: -0.7257128282 CONV.: 9.0080E-08
THE CCSD ITERATIONS HAVE CONVERGED
MBPT(2) CORRELATION ENERGY: -0.6957219338
CCSD CORRELATION ENERGY: -0.7257128282
T1 DIAGNOSTIC = 0.01090265
NORM OF THE T1 VECTOR= 0.05559280
NORM OF THE T2 VECTOR= 0.47354495
THE FIVE LARGEST T1 AMPLITUDES ARE:
T1 AMPLITUDE IS -0.022870 FOR I= 18 -> A= 35
T1 AMPLITUDE IS 0.021078 FOR I= 17 -> A= 20
T1 AMPLITUDE IS 0.016864 FOR I= 14 -> A= 20
T1 AMPLITUDE IS -0.013161 FOR I= 17 -> A= 38
T1 AMPLITUDE IS 0.011881 FOR I= 18 -> A= 23
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
T2 AMPLITUDE IS -0.081399 FOR I,J= 18 18 -> A,B= 20 20
T2 AMPLITUDE IS -0.053856 FOR I,J= 17 17 -> A,B= 23 23
T2 AMPLITUDE IS -0.049800 FOR I,J= 18 18 -> A,B= 23 23
T2 AMPLITUDE IS -0.046925 FOR I,J= 17 17 -> A,B= 20 20
T2 AMPLITUDE IS 0.043218 FOR I,J= 17 18 -> A,B= 20 23
PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES
EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES.
....... DONE WITH CC AMPLITUDE ITERATIONS .......
STEP CPU TIME = 36.60 TOTAL CPU TIME = 45.1 ( 0.8 MIN)
TOTAL WALL CLOCK TIME= 45.7 SECONDS, CPU UTILIZATION IS 98.58%
SUMMARY OF RESULTS
REFERENCE ENERGY: -208.8286147000
MBPT(2) ENERGY: -209.5243366338 CORR.E= -0.6957219338
CCSD ENERGY: -209.5543275282 CORR.E= -0.7257128282
THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO
CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES...
--------------------------
EQUATION-OF-MOTION PROGRAM
--------------------------
-------------------------------------------------------
K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL
-------------------------------------------------------
CARRYING OUT CR-CCL CALCULATION.
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 7394464 WORDS.
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 13329393 WORDS.
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 7563633 WORDS.
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 7732802 WORDS.
MEMORY USAGE BY WDEX: 7394464 NEEDED, 39999910 AVAILABLE
MEMORY USAGE BY INTQUAT2: 9398466 NEEDED, 39999910 AVAILABLE
MEMORY USAGE BY BAR3: 2261259 NEEDED, 39999910 AVAILABLE
MEMORY USAGE BY DENR3: 1507481 NEEDED, 39999910 AVAILABLE
MEMORY USAGE BY DENCI3: 1501293 NEEDED, 39999910 AVAILABLE
MEMORY USAGE BY EXTIB: 3007004 NEEDED, 39999910 AVAILABLE
MEMORY USAGE BY LAMBDIIS: 14418471 NEEDED, 39999910 AVAILABLE
SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS
ITR CONVERG.
1 0.026037063
2 0.004897524
3 0.002122803
4 0.000641489
5 0.000276655
6 0.000134245
7 0.000049044
8 0.000013134
9 0.000005270
10 0.000002518
11 0.000000852
12 0.000000274
13 0.000000134
14 0.000000067
SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A
THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE
LA2= -0.0512074235 FOR I,J -> A,B = 12 12 18 18
LA2= -0.0759942563 FOR I,J -> A,B = 13 13 15 15
MEMORY USAGE BY DAVPR: 10406397 NEEDED, 39999910 AVAILABLE
MEMORY USAGE BY D.M. CALC.: 4563360 NEEDED, 39999910 AVAILABLE
GROUND STATE CCSD PROPERTIES
----------------------------
X-COMPONENT Y-COMPONENT Z-COMPONENT
----------- ----------- -----------
---------------------------------------------------------------------
CCSD DIPOLE MOM. 0.000000000 0.000000000 0.800774632
---------------------------------------------------------------------
THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS
1.9812 1.9754 1.9737 1.9659 1.9654 1.9647 1.9585 1.9547 1.9569 1.9585
1.9544 1.9339 1.9220 0.0231 0.0688 0.0215 0.0207 0.0535 0.0180 0.0245
0.0280 0.0293 0.0088 0.0089 0.0095 0.0001 0.0091 0.0108 0.0083 0.0091
0.0076 0.0198 0.0038 0.0255 0.0008 0.0002 0.0002 0.0161 0.0006 0.0001
0.0116 0.0005 0.0079 0.0028 0.0033 0.0072 0.0047 0.0045 0.0077 0.0048
0.0034 0.0057 0.0035 0.0026 0.0001 0.0002 0.0038 0.0015 0.0014 0.0005
0.0013 0.0010 0.0019 0.0017 0.0011 0.0002 0.0009 0.0009 0.0015 0.0022
0.0007 0.0001 0.0017 0.0010 0.0006 0.0007 0.0005 0.0002 0.0011 0.0014
0.0001 0.0010 0.0006 0.0003 0.0004 0.0004 0.0020 0.0036 0.0003 0.0003
THERE ARE 10.00 UNCORRELATED E- IN FILLED ORBITALS
THERE ARE 25.47 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-)
THERE ARE 0.53 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-)
SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES.
RIGHT EOM-CC NATURAL ORBITALS
-----------------------------
NOTE: LEFT NATURAL ORBITALS ARE NOT IDENTICAL TO THE RIGHT,
BUT ARE NOT PRINTED OUT.
1 2 3 4 5
2.0000 2.0000 2.0000 2.0000 2.0000
A A A A A
1 C 1 S 0.000095 0.708493 0.708364 -0.010991 0.010976
2 C 1 S 0.000076 0.003052 0.002868 -0.000327 0.000260
3 C 1 S 0.003051 -0.005289 -0.000904 0.003020 -0.002439
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y -0.000103 -0.000363 -0.000509 -0.000058 -0.000063
6 C 1 Z 0.000122 0.000568 0.000693 0.000133 0.000011
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y -0.002152 0.000598 -0.002632 -0.001367 0.000977
9 C 1 Z 0.000065 0.002278 -0.000605 -0.001316 0.000611
10 C 1 XX 0.000054 -0.000498 -0.000747 0.000167 -0.000290
11 C 1 YY -0.000095 0.000417 0.000811 -0.000083 0.000280
12 C 1 ZZ 0.000041 0.000081 -0.000064 -0.000083 0.000010
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000247 0.000278 0.000256 -0.000240 0.000318
16 C 2 S 0.000095 -0.708493 0.708364 -0.010991 -0.010976
17 C 2 S 0.000076 -0.003052 0.002868 -0.000327 -0.000260
18 C 2 S 0.003051 0.005289 -0.000904 0.003020 0.002439
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000103 -0.000363 0.000509 0.000058 -0.000063
21 C 2 Z 0.000122 -0.000568 0.000693 0.000133 -0.000011
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.002152 0.000598 0.002632 0.001367 0.000977
24 C 2 Z 0.000065 -0.002278 -0.000605 -0.001316 -0.000611
25 C 2 XX 0.000054 0.000498 -0.000747 0.000167 0.000290
26 C 2 YY -0.000095 -0.000417 0.000811 -0.000083 -0.000280
27 C 2 ZZ 0.000041 -0.000081 -0.000064 -0.000083 -0.000010
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ -0.000247 0.000278 -0.000256 0.000240 0.000318
31 C 3 S -0.000034 0.010502 0.010555 0.708425 -0.708759
32 C 3 S -0.000053 -0.000224 -0.000046 0.003090 -0.003447
33 C 3 S -0.000766 0.001833 -0.000859 -0.005691 0.008682
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y -0.000078 0.000014 -0.000119 0.000023 -0.000013
36 C 3 Z -0.000131 -0.000041 -0.000050 -0.000031 -0.000036
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y 0.000496 0.001347 0.000558 -0.000104 -0.002106
39 C 3 Z -0.000734 0.001769 -0.000614 -0.001269 0.001437
40 C 3 XX -0.000086 0.000261 0.000229 -0.000206 0.000713
41 C 3 YY 0.000065 -0.000064 0.000048 -0.000151 -0.000277
42 C 3 ZZ 0.000021 -0.000197 -0.000277 0.000357 -0.000436
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ -0.000070 0.000373 0.000194 -0.000213 0.000717
46 C 4 S -0.000034 -0.010502 0.010555 0.708425 0.708759
47 C 4 S -0.000053 0.000224 -0.000046 0.003090 0.003447
48 C 4 S -0.000766 -0.001833 -0.000859 -0.005691 -0.008682
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y 0.000078 0.000014 0.000119 -0.000023 -0.000013
51 C 4 Z -0.000131 0.000041 -0.000050 -0.000031 0.000036
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y -0.000496 0.001347 -0.000558 0.000104 -0.002106
54 C 4 Z -0.000734 -0.001769 -0.000614 -0.001269 -0.001437
55 C 4 XX -0.000086 -0.000261 0.000229 -0.000206 -0.000713
56 C 4 YY 0.000065 0.000064 0.000048 -0.000151 0.000277
57 C 4 ZZ 0.000021 0.000197 -0.000277 0.000357 0.000436
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ 0.000070 0.000373 -0.000194 0.000213 0.000717
61 N 5 S 1.001896 0.000000 0.000259 0.000146 0.000000
62 N 5 S 0.003435 0.000000 0.001034 0.000247 0.000000
63 N 5 S -0.008656 0.000000 -0.004935 -0.001541 0.000000
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 N 5 Y 0.000000 0.000239 0.000000 0.000000 -0.000009
66 N 5 Z 0.000039 0.000000 -0.000224 -0.000091 0.000000
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.000000 -0.001914 0.000000 0.000000 0.000560
69 N 5 Z 0.002379 0.000000 0.003361 0.001105 0.000000
70 N 5 XX -0.000188 0.000000 0.000668 -0.000034 0.000000
71 N 5 YY -0.000195 0.000000 -0.000208 -0.000118 0.000000
72 N 5 ZZ 0.000383 0.000000 -0.000459 0.000152 0.000000
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 0.000328 0.000000 0.000000 0.000063
76 H 6 S -0.000582 0.000000 -0.000196 -0.000245 0.000000
77 H 6 S -0.000015 0.000000 -0.000534 -0.000183 0.000000
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
79 H 6 Y 0.000000 0.000282 0.000000 0.000000 -0.000097
80 H 6 Z 0.000725 0.000000 -0.000329 0.000067 0.000000
81 H 7 S -0.000040 -0.000668 -0.000476 0.000199 -0.000243
82 H 7 S 0.000528 0.000319 0.001804 0.000591 -0.000259
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
84 H 7 Y 0.000121 0.000478 0.000548 -0.000126 0.000159
85 H 7 Z -0.000117 0.000006 0.000174 -0.000010 0.000057
86 H 8 S -0.000040 0.000668 -0.000476 0.000199 0.000243
87 H 8 S 0.000528 -0.000319 0.001804 0.000591 0.000259
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
89 H 8 Y -0.000121 0.000478 -0.000548 0.000126 0.000159
90 H 8 Z -0.000117 -0.000006 0.000174 -0.000010 -0.000057
91 H 9 S -0.000156 0.000226 0.000130 -0.000450 0.000814
92 H 9 S -0.000264 0.000165 -0.000122 0.000707 -0.000241
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 9 Y 0.000018 -0.000167 -0.000118 0.000285 -0.000341
95 H 9 Z -0.000017 0.000113 0.000156 -0.000233 0.000551
96 H 10 S -0.000156 -0.000226 0.000130 -0.000450 -0.000814
97 H 10 S -0.000264 -0.000165 -0.000122 0.000707 0.000241
98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
99 H 10 Y -0.000018 -0.000167 0.000118 -0.000285 -0.000341
100 H 10 Z -0.000017 -0.000113 0.000156 -0.000233 -0.000551
6 7 8 9 10
1.9812 1.9754 1.9737 1.9659 1.9654
A A A A A
1 C 1 S -0.013432 -0.001474 -0.014654 0.004035 -0.004472
2 C 1 S 0.183005 -0.020282 0.247837 -0.184203 0.104411
3 C 1 S 0.062544 -0.017993 0.153848 -0.140277 0.090233
4 C 1 X -0.000000 0.000000 -0.000000 -0.000000 -0.000000
5 C 1 Y -0.065416 -0.017874 0.031324 -0.053504 0.054806
6 C 1 Z -0.002136 0.122553 -0.028116 0.007642 0.163522
7 C 1 X 0.000000 -0.000000 0.000000 0.000000 -0.000000
8 C 1 Y 0.017953 -0.009230 -0.003738 -0.005159 0.003334
9 C 1 Z 0.010223 0.041217 -0.024499 0.009266 0.031313
10 C 1 XX -0.011254 -0.000370 -0.008207 0.003033 -0.002271
11 C 1 YY 0.006277 0.004910 -0.002225 -0.012939 0.010099
12 C 1 ZZ 0.004977 -0.004541 0.010433 0.009906 -0.007827
13 C 1 XY -0.000000 0.000000 -0.000000 -0.000000 0.000000
14 C 1 XZ -0.000000 0.000000 -0.000000 -0.000000 0.000000
15 C 1 YZ -0.008009 -0.020890 0.000497 -0.011342 -0.003033
16 C 2 S -0.013432 -0.001474 0.014654 0.004035 0.004472
17 C 2 S 0.183005 -0.020282 -0.247837 -0.184203 -0.104411
18 C 2 S 0.062544 -0.017993 -0.153848 -0.140277 -0.090233
19 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.000000
20 C 2 Y 0.065416 0.017874 0.031324 0.053504 0.054806
21 C 2 Z -0.002136 0.122553 0.028116 0.007642 -0.163522
22 C 2 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000
23 C 2 Y -0.017953 0.009230 -0.003738 0.005159 0.003334
24 C 2 Z 0.010223 0.041217 0.024499 0.009266 -0.031313
25 C 2 XX -0.011254 -0.000370 0.008207 0.003033 0.002271
26 C 2 YY 0.006277 0.004910 0.002225 -0.012939 -0.010099
27 C 2 ZZ 0.004977 -0.004541 -0.010433 0.009906 0.007827
28 C 2 XY -0.000000 -0.000000 -0.000000 -0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 -0.000000
30 C 2 YZ 0.008009 0.020890 0.000497 0.011342 -0.003033
31 C 3 S -0.010367 0.016804 -0.010314 -0.004858 0.008461
32 C 3 S 0.144900 -0.229796 0.153353 0.095437 -0.187997
33 C 3 S 0.097961 -0.132383 0.089136 0.087034 -0.179277
34 C 3 X 0.000000 -0.000000 0.000000 0.000000 -0.000000
35 C 3 Y -0.024376 0.035851 0.090407 -0.035952 -0.115360
36 C 3 Z 0.052062 0.012795 0.048935 -0.163674 0.066259
37 C 3 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000
38 C 3 Y -0.004169 0.020852 0.022955 -0.017164 -0.018381
39 C 3 Z 0.017677 0.001792 0.021216 -0.038812 -0.004384
40 C 3 XX -0.007668 0.009571 -0.003771 -0.000331 0.000277
41 C 3 YY 0.002489 -0.012331 -0.009972 0.007903 0.006296
42 C 3 ZZ 0.005179 0.002760 0.013743 -0.007572 -0.006573
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 -0.000000
44 C 3 XZ -0.000000 0.000000 -0.000000 -0.000000 0.000000
45 C 3 YZ 0.000683 -0.000907 0.007113 -0.003680 0.009125
46 C 4 S -0.010367 0.016804 0.010314 -0.004858 -0.008461
47 C 4 S 0.144900 -0.229796 -0.153353 0.095437 0.187997
48 C 4 S 0.097961 -0.132383 -0.089136 0.087034 0.179277
49 C 4 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000
50 C 4 Y 0.024376 -0.035851 0.090407 0.035952 -0.115360
51 C 4 Z 0.052062 0.012795 -0.048935 -0.163674 -0.066259
52 C 4 X 0.000000 -0.000000 0.000000 0.000000 -0.000000
53 C 4 Y 0.004169 -0.020852 0.022955 0.017164 -0.018381
54 C 4 Z 0.017677 0.001792 -0.021216 -0.038812 0.004384
55 C 4 XX -0.007668 0.009571 0.003771 -0.000331 -0.000277
56 C 4 YY 0.002489 -0.012331 0.009972 0.007903 -0.006296
57 C 4 ZZ 0.005179 0.002760 -0.013743 -0.007572 0.006573
58 C 4 XY 0.000000 -0.000000 0.000000 0.000000 -0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 -0.000000
60 C 4 YZ -0.000683 0.000907 0.007113 0.003680 0.009125
61 N 5 S -0.012524 -0.005919 -0.000000 -0.000862 0.000000
62 N 5 S 0.288275 0.258725 0.000000 0.133584 -0.000000
63 N 5 S 0.240661 0.197877 0.000000 0.134831 -0.000000
64 N 5 X -0.000000 0.000000 0.000000 0.000000 -0.000000
65 N 5 Y -0.000000 -0.000000 0.133996 0.000000 0.159133
66 N 5 Z -0.036296 0.081262 0.000000 0.229838 0.000000
67 N 5 X -0.000000 0.000000 0.000000 -0.000000 -0.000000
68 N 5 Y -0.000000 -0.000000 0.064476 0.000000 0.077302
69 N 5 Z -0.043237 0.002878 -0.000000 0.066453 0.000000
70 N 5 XX -0.011109 -0.003453 -0.000000 0.002976 -0.000000
71 N 5 YY 0.005936 0.003900 0.000000 -0.010083 0.000000
72 N 5 ZZ 0.005173 -0.000447 0.000000 0.007107 -0.000000
73 N 5 XY -0.000000 -0.000000 -0.000000 -0.000000 0.000000
74 N 5 XZ 0.000000 -0.000000 -0.000000 0.000000 -0.000000
75 N 5 YZ 0.000000 0.000000 -0.013141 -0.000000 -0.004555
76 H 6 S 0.113593 0.175539 0.000000 0.244347 0.000000
77 H 6 S 0.015967 0.018269 0.000000 0.050837 0.000000
78 H 6 X 0.000000 -0.000000 -0.000000 0.000000 -0.000000
79 H 6 Y -0.000000 -0.000000 0.002067 0.000000 0.002953
80 H 6 Z -0.017966 -0.025746 -0.000000 -0.026711 -0.000000
81 H 7 S 0.056678 0.011588 0.150454 -0.148475 0.155523
82 H 7 S -0.002478 0.003638 0.039382 -0.045940 0.056376
83 H 7 X -0.000000 0.000000 -0.000000 -0.000000 0.000000
84 H 7 Y -0.008635 -0.003028 -0.014753 0.010880 -0.011703
85 H 7 Z -0.002876 0.000896 -0.007136 0.003690 -0.002493
86 H 8 S 0.056678 0.011588 -0.150454 -0.148475 -0.155523
87 H 8 S -0.002478 0.003638 -0.039382 -0.045940 -0.056376
88 H 8 X 0.000000 0.000000 0.000000 0.000000 -0.000000
89 H 8 Y 0.008635 0.003028 -0.014753 -0.010880 -0.011703
90 H 8 Z -0.002876 0.000896 0.007136 0.003690 0.002493
91 H 9 S 0.040062 -0.120723 0.095829 0.140095 -0.212066
92 H 9 S 0.005094 -0.027398 0.022601 0.044915 -0.072541
93 H 9 X 0.000000 -0.000000 0.000000 0.000000 -0.000000
94 H 9 Y -0.003417 0.009220 -0.004520 -0.008433 0.009811
95 H 9 Z 0.004733 -0.010424 0.010086 0.008296 -0.014760
96 H 10 S 0.040062 -0.120723 -0.095829 0.140095 0.212066
97 H 10 S 0.005094 -0.027398 -0.022601 0.044915 0.072541
98 H 10 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000
99 H 10 Y 0.003417 -0.009220 -0.004520 0.008433 0.009811
100 H 10 Z 0.004733 -0.010424 -0.010086 0.008296 0.014760
11 12 13 14 15
1.9647 1.9585 1.9585 1.9569 1.9547
A A A A A
1 C 1 S 0.004303 0.002537 0.000106 -0.000000 0.001707
2 C 1 S -0.060311 0.100404 -0.008719 -0.000000 -0.008575
3 C 1 S -0.087061 0.127454 -0.031256 0.000000 -0.083755
4 C 1 X 0.000000 -0.000000 -0.000000 0.227822 0.000000
5 C 1 Y -0.243054 -0.243253 0.097412 -0.000000 -0.206156
6 C 1 Z -0.069731 -0.174527 -0.149776 -0.000000 0.215761
7 C 1 X 0.000000 -0.000000 -0.000000 0.119676 0.000000
8 C 1 Y -0.053309 -0.095106 0.036151 -0.000000 -0.044276
9 C 1 Z -0.026312 -0.078928 -0.021909 -0.000000 0.095836
10 C 1 XX -0.005387 -0.001204 0.003698 -0.000000 -0.005553
11 C 1 YY 0.015392 -0.007968 -0.017253 0.000000 -0.003918
12 C 1 ZZ -0.010005 0.009172 0.013555 0.000000 0.009471
13 C 1 XY -0.000000 0.000000 0.000000 -0.024455 -0.000000
14 C 1 XZ -0.000000 -0.000000 -0.000000 0.008575 -0.000000
15 C 1 YZ -0.001537 -0.004310 0.026160 0.000000 -0.032897
16 C 2 S 0.004303 -0.002537 0.000106 -0.000000 -0.001707
17 C 2 S -0.060311 -0.100404 -0.008719 0.000000 0.008575
18 C 2 S -0.087061 -0.127454 -0.031256 -0.000000 0.083755
19 C 2 X 0.000000 -0.000000 -0.000000 0.227822 0.000000
20 C 2 Y 0.243054 -0.243253 -0.097412 -0.000000 -0.206156
21 C 2 Z -0.069731 0.174527 -0.149776 0.000000 -0.215761
22 C 2 X 0.000000 -0.000000 -0.000000 0.119676 -0.000000
23 C 2 Y 0.053309 -0.095106 -0.036151 -0.000000 -0.044276
24 C 2 Z -0.026312 0.078928 -0.021909 0.000000 -0.095836
25 C 2 XX -0.005387 0.001204 0.003698 0.000000 0.005553
26 C 2 YY 0.015392 0.007968 -0.017253 -0.000000 0.003918
27 C 2 ZZ -0.010005 -0.009172 0.013555 -0.000000 -0.009471
28 C 2 XY 0.000000 -0.000000 -0.000000 0.024455 -0.000000
29 C 2 XZ 0.000000 -0.000000 -0.000000 0.008575 0.000000
30 C 2 YZ 0.001537 -0.004310 -0.026160 -0.000000 -0.032897
31 C 3 S 0.002031 0.002681 -0.000542 -0.000000 -0.002187
32 C 3 S 0.008585 0.044619 0.069738 0.000000 0.000376
33 C 3 S -0.012569 -0.013621 0.079713 -0.000000 0.089578
34 C 3 X 0.000000 -0.000000 -0.000000 0.111677 0.000000
35 C 3 Y -0.116199 -0.017838 -0.178084 0.000000 -0.001453
36 C 3 Z 0.118009 0.250943 0.194044 0.000000 -0.155506
37 C 3 X -0.000000 0.000000 0.000000 0.041873 -0.000000
38 C 3 Y -0.036079 -0.004841 -0.055704 0.000000 -0.022705
39 C 3 Z 0.036540 0.046100 0.078383 -0.000000 -0.017832
40 C 3 XX -0.003262 0.001515 -0.002157 0.000000 -0.000610
41 C 3 YY 0.000269 -0.013763 0.009474 -0.000000 -0.003913
42 C 3 ZZ 0.002994 0.012248 -0.007317 -0.000000 0.004523
43 C 3 XY 0.000000 -0.000000 -0.000000 -0.003223 0.000000
44 C 3 XZ -0.000000 -0.000000 -0.000000 0.012748 -0.000000
45 C 3 YZ -0.010108 0.016982 0.001106 0.000000 -0.026677
46 C 4 S 0.002031 -0.002681 -0.000542 -0.000000 0.002187
47 C 4 S 0.008585 -0.044619 0.069738 -0.000000 -0.000376
48 C 4 S -0.012569 0.013621 0.079713 0.000000 -0.089578
49 C 4 X 0.000000 -0.000000 -0.000000 0.111677 0.000000
50 C 4 Y 0.116199 -0.017838 0.178084 -0.000000 -0.001453
51 C 4 Z 0.118009 -0.250943 0.194044 -0.000000 0.155506
52 C 4 X 0.000000 -0.000000 -0.000000 0.041873 0.000000
53 C 4 Y 0.036079 -0.004841 0.055704 0.000000 -0.022705
54 C 4 Z 0.036540 -0.046100 0.078383 0.000000 0.017832
55 C 4 XX -0.003262 -0.001515 -0.002157 -0.000000 0.000610
56 C 4 YY 0.000269 0.013763 0.009474 0.000000 0.003913
57 C 4 ZZ 0.002994 -0.012248 -0.007317 0.000000 -0.004523
58 C 4 XY 0.000000 -0.000000 -0.000000 0.003223 0.000000
59 C 4 XZ 0.000000 -0.000000 -0.000000 0.012748 0.000000
60 C 4 YZ 0.010108 0.016982 -0.001106 0.000000 -0.026677
61 N 5 S 0.000240 -0.000000 -0.004421 0.000000 0.000000
62 N 5 S 0.061436 -0.000000 -0.106956 0.000000 0.000000
63 N 5 S 0.075068 -0.000000 -0.123818 -0.000000 0.000000
64 N 5 X 0.000000 -0.000000 -0.000000 0.441484 0.000000
65 N 5 Y 0.000000 0.133556 -0.000000 -0.000000 0.413815
66 N 5 Z -0.195779 0.000000 0.345864 -0.000000 -0.000000
67 N 5 X 0.000000 -0.000000 -0.000000 0.303407 0.000000
68 N 5 Y 0.000000 0.040480 -0.000000 -0.000000 0.212299
69 N 5 Z -0.083752 0.000000 0.126958 -0.000000 -0.000000
70 N 5 XX -0.001949 -0.000000 -0.001489 -0.000000 -0.000000
71 N 5 YY -0.007905 -0.000000 -0.012424 0.000000 0.000000
72 N 5 ZZ 0.009853 0.000000 0.013912 0.000000 -0.000000
73 N 5 XY -0.000000 0.000000 0.000000 -0.000000 -0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 -0.011894 -0.000000
75 N 5 YZ -0.000000 -0.017570 0.000000 0.000000 -0.010196
76 H 6 S -0.100077 0.000000 0.257974 0.000000 -0.000000
77 H 6 S -0.017336 0.000000 0.100687 0.000000 -0.000000
78 H 6 X 0.000000 -0.000000 -0.000000 0.018582 -0.000000
79 H 6 Y 0.000000 0.004631 -0.000000 0.000000 0.014808
80 H 6 Z 0.011080 -0.000000 -0.015981 0.000000 0.000000
81 H 7 S -0.223847 -0.195992 0.026694 -0.000000 -0.113396
82 H 7 S -0.067605 -0.087954 0.009903 0.000000 -0.060305
83 H 7 X -0.000000 -0.000000 -0.000000 0.008452 -0.000000
84 H 7 Y 0.016694 0.009391 0.001629 0.000000 0.001283
85 H 7 Z 0.009029 0.000820 -0.007224 -0.000000 0.006669
86 H 8 S -0.223847 0.195992 0.026694 -0.000000 0.113396
87 H 8 S -0.067605 0.087954 0.009903 -0.000000 0.060305
88 H 8 X 0.000000 -0.000000 -0.000000 0.008452 0.000000
89 H 8 Y -0.016694 0.009391 -0.001629 0.000000 0.001283
90 H 8 Z 0.009029 -0.000820 -0.007224 -0.000000 -0.006669
91 H 9 S -0.113658 -0.167718 -0.187735 0.000000 0.129851
92 H 9 S -0.032543 -0.091485 -0.084785 -0.000000 0.083643
93 H 9 X 0.000000 -0.000000 -0.000000 0.003727 0.000000
94 H 9 Y 0.005269 0.008698 0.004427 -0.000000 -0.003560
95 H 9 Z -0.007590 -0.001844 -0.009203 -0.000000 0.000966
96 H 10 S -0.113658 0.167718 -0.187735 0.000000 -0.129851
97 H 10 S -0.032543 0.091485 -0.084785 0.000000 -0.083643
98 H 10 X -0.000000 0.000000 0.000000 0.003727 -0.000000
99 H 10 Y -0.005269 0.008698 -0.004427 -0.000000 -0.003560
100 H 10 Z -0.007590 0.001844 -0.009203 0.000000 -0.000966
16 17 18 19 20
1.9544 1.9339 1.9220 0.0688 0.0535
A A A A A
1 C 1 S -0.000020 0.000000 -0.000000 -0.000000 -0.000000
2 C 1 S -0.030131 0.000000 -0.000000 -0.000000 -0.000000
3 C 1 S -0.000821 -0.000000 0.000000 0.000000 0.000000
4 C 1 X 0.000000 0.066612 0.367876 0.481851 -0.337463
5 C 1 Y 0.047267 0.000000 0.000000 0.000000 0.000000
6 C 1 Z 0.227986 -0.000000 -0.000000 -0.000000 -0.000000
7 C 1 X 0.000000 0.028955 0.296824 0.216293 -0.167375
8 C 1 Y 0.005250 -0.000000 -0.000000 0.000000 -0.000000
9 C 1 Z 0.089247 -0.000000 -0.000000 0.000000 0.000000
10 C 1 XX -0.002335 0.000000 -0.000000 -0.000000 -0.000000
11 C 1 YY 0.017472 -0.000000 -0.000000 -0.000000 -0.000000
12 C 1 ZZ -0.015136 0.000000 0.000000 0.000000 0.000000
13 C 1 XY -0.000000 0.004876 -0.006067 0.020790 0.001604
14 C 1 XZ -0.000000 -0.031271 -0.007822 -0.013203 -0.052128
15 C 1 YZ 0.011231 -0.000000 0.000000 -0.000000 -0.000000
16 C 2 S -0.000020 -0.000000 0.000000 -0.000000 0.000000
17 C 2 S -0.030131 -0.000000 0.000000 -0.000000 0.000000
18 C 2 S -0.000821 0.000000 -0.000000 0.000000 -0.000000
19 C 2 X 0.000000 0.066612 -0.367876 0.481851 0.337463
20 C 2 Y -0.047267 0.000000 -0.000000 -0.000000 -0.000000
21 C 2 Z 0.227986 0.000000 0.000000 0.000000 -0.000000
22 C 2 X 0.000000 0.028955 -0.296824 0.216293 0.167375
23 C 2 Y -0.005250 -0.000000 -0.000000 -0.000000 -0.000000
24 C 2 Z 0.089247 0.000000 0.000000 -0.000000 -0.000000
25 C 2 XX -0.002335 -0.000000 0.000000 -0.000000 0.000000
26 C 2 YY 0.017472 0.000000 0.000000 0.000000 0.000000
27 C 2 ZZ -0.015136 -0.000000 -0.000000 -0.000000 -0.000000
28 C 2 XY 0.000000 -0.004876 -0.006067 -0.020790 0.001604
29 C 2 XZ 0.000000 -0.031271 0.007822 -0.013203 0.052128
30 C 2 YZ -0.011231 -0.000000 0.000000 -0.000000 -0.000000
31 C 3 S 0.001061 -0.000000 0.000000 -0.000000 -0.000000
32 C 3 S 0.031875 -0.000000 0.000000 -0.000000 -0.000000
33 C 3 S 0.027142 -0.000000 -0.000000 0.000000 0.000000
34 C 3 X 0.000000 0.347420 0.218546 -0.246804 0.552740
35 C 3 Y -0.353789 -0.000000 -0.000000 -0.000000 0.000000
36 C 3 Z -0.144709 0.000000 0.000000 0.000000 -0.000000
37 C 3 X 0.000000 0.249898 0.164457 -0.120026 0.258268
38 C 3 Y -0.137693 -0.000000 0.000000 0.000000 -0.000000
39 C 3 Z -0.062957 -0.000000 -0.000000 0.000000 -0.000000
40 C 3 XX -0.000494 -0.000000 0.000000 0.000000 -0.000000
41 C 3 YY 0.017907 0.000000 -0.000000 -0.000000 -0.000000
42 C 3 ZZ -0.017413 0.000000 -0.000000 0.000000 0.000000
43 C 3 XY 0.000000 -0.017894 0.018261 0.038593 0.028956
44 C 3 XZ 0.000000 0.006724 0.019826 0.036635 -0.005174
45 C 3 YZ 0.003438 -0.000000 0.000000 -0.000000 -0.000000
46 C 4 S 0.001061 0.000000 -0.000000 0.000000 0.000000
47 C 4 S 0.031875 0.000000 -0.000000 0.000000 0.000000
48 C 4 S 0.027142 0.000000 0.000000 -0.000000 -0.000000
49 C 4 X 0.000000 0.347420 -0.218546 -0.246804 -0.552740
50 C 4 Y 0.353789 -0.000000 -0.000000 0.000000 0.000000
51 C 4 Z -0.144709 -0.000000 -0.000000 -0.000000 -0.000000
52 C 4 X 0.000000 0.249898 -0.164457 -0.120026 -0.258268
53 C 4 Y 0.137693 -0.000000 0.000000 0.000000 -0.000000
54 C 4 Z -0.062957 0.000000 0.000000 0.000000 -0.000000
55 C 4 XX -0.000494 0.000000 -0.000000 0.000000 0.000000
56 C 4 YY 0.017907 -0.000000 0.000000 0.000000 0.000000
57 C 4 ZZ -0.017413 -0.000000 0.000000 -0.000000 -0.000000
58 C 4 XY 0.000000 0.017894 0.018261 -0.038593 0.028956
59 C 4 XZ 0.000000 0.006724 -0.019826 0.036635 0.005174
60 C 4 YZ -0.003438 -0.000000 0.000000 -0.000000 -0.000000
61 N 5 S 0.002028 0.000000 0.000000 0.000000 0.000000
62 N 5 S -0.000365 0.000000 0.000000 0.000000 0.000000
63 N 5 S -0.039935 0.000000 0.000000 -0.000000 0.000000
64 N 5 X 0.000000 -0.313237 0.000000 -0.477752 0.000000
65 N 5 Y -0.000000 0.000000 0.000000 -0.000000 -0.000000
66 N 5 Z -0.098206 0.000000 0.000000 -0.000000 -0.000000
67 N 5 X 0.000000 -0.281591 0.000000 -0.158396 0.000000
68 N 5 Y -0.000000 0.000000 -0.000000 0.000000 -0.000000
69 N 5 Z -0.025787 0.000000 -0.000000 -0.000000 0.000000
70 N 5 XX -0.000874 -0.000000 -0.000000 -0.000000 0.000000
71 N 5 YY 0.016296 0.000000 -0.000000 0.000000 -0.000000
72 N 5 ZZ -0.015422 0.000000 0.000000 0.000000 -0.000000
73 N 5 XY -0.000000 -0.000000 0.027354 0.000000 -0.053917
74 N 5 XZ -0.000000 -0.004648 0.000000 -0.025140 0.000000
75 N 5 YZ 0.000000 -0.000000 0.000000 0.000000 0.000000
76 H 6 S -0.107852 0.000000 -0.000000 0.000000 -0.000000
77 H 6 S -0.053505 0.000000 0.000000 0.000000 0.000000
78 H 6 X -0.000000 -0.016210 -0.000000 -0.009864 -0.000000
79 H 6 Y -0.000000 0.000000 -0.000000 -0.000000 0.000000
80 H 6 Z 0.004560 -0.000000 0.000000 0.000000 0.000000
81 H 7 S 0.119256 0.000000 0.000000 0.000000 0.000000
82 H 7 S 0.070761 0.000000 0.000000 -0.000000 0.000000
83 H 7 X 0.000000 0.003102 0.014235 0.017659 -0.011971
84 H 7 Y -0.004002 -0.000000 0.000000 -0.000000 -0.000000
85 H 7 Z 0.003462 0.000000 0.000000 -0.000000 -0.000000
86 H 8 S 0.119256 -0.000000 0.000000 -0.000000 -0.000000
87 H 8 S 0.070761 -0.000000 -0.000000 -0.000000 -0.000000
88 H 8 X 0.000000 0.003102 -0.014235 0.017659 0.011971
89 H 8 Y 0.004002 -0.000000 0.000000 -0.000000 -0.000000
90 H 8 Z 0.003462 -0.000000 -0.000000 0.000000 0.000000
91 H 9 S -0.074084 -0.000000 0.000000 -0.000000 -0.000000
92 H 9 S -0.043403 0.000000 -0.000000 -0.000000 0.000000
93 H 9 X 0.000000 0.013451 0.008632 -0.008301 0.019943
94 H 9 Y -0.006352 0.000000 -0.000000 -0.000000 0.000000
95 H 9 Z -0.007967 0.000000 0.000000 -0.000000 -0.000000
96 H 10 S -0.074084 0.000000 -0.000000 0.000000 -0.000000
97 H 10 S -0.043403 0.000000 0.000000 0.000000 -0.000000
98 H 10 X -0.000000 0.013451 -0.008632 -0.008301 -0.019943
99 H 10 Y 0.006352 0.000000 -0.000000 -0.000000 0.000000
100 H 10 Z -0.007967 -0.000000 -0.000000 0.000000 0.000000
21 22 23 24 25
0.0293 0.0280 0.0255 0.0245 0.0231
A A A A A
1 C 1 S -0.047327 -0.043687 0.130136 0.103900 -0.034511
2 C 1 S -0.249127 -0.207455 0.521154 0.416505 -0.123362
3 C 1 S -0.313914 -0.054720 0.408264 0.471504 -0.052275
4 C 1 X 0.000000 -0.000000 0.000000 0.000000 -0.000000
5 C 1 Y 0.258026 0.291163 -0.018136 0.003011 -0.155910
6 C 1 Z -0.181056 -0.390580 -0.243708 -0.098503 -0.245636
7 C 1 X 0.000000 0.000000 -0.000000 0.000000 0.000000
8 C 1 Y 0.171422 0.036688 -0.067067 -0.155263 0.009346
9 C 1 Z 0.004726 -0.160503 -0.120792 -0.110971 -0.065618
10 C 1 XX -0.031127 -0.005484 0.049810 0.023452 -0.032205
11 C 1 YY -0.014291 0.035304 -0.016570 0.002478 0.095502
12 C 1 ZZ 0.045418 -0.029820 -0.033240 -0.025930 -0.063297
13 C 1 XY 0.000000 -0.000000 0.000000 -0.000000 -0.000000
14 C 1 XZ 0.000000 -0.000000 0.000000 -0.000000 0.000000
15 C 1 YZ -0.057945 -0.040860 -0.018391 -0.026357 0.048766
16 C 2 S 0.047327 -0.043687 0.130136 -0.103900 -0.034511
17 C 2 S 0.249127 -0.207455 0.521154 -0.416505 -0.123362
18 C 2 S 0.313914 -0.054720 0.408264 -0.471504 -0.052275
19 C 2 X -0.000000 0.000000 -0.000000 0.000000 0.000000
20 C 2 Y 0.258026 -0.291163 0.018136 0.003011 0.155910
21 C 2 Z 0.181056 -0.390580 -0.243708 0.098503 -0.245636
22 C 2 X -0.000000 -0.000000 0.000000 0.000000 -0.000000
23 C 2 Y 0.171422 -0.036688 0.067067 -0.155263 -0.009346
24 C 2 Z -0.004726 -0.160503 -0.120792 0.110971 -0.065618
25 C 2 XX 0.031127 -0.005484 0.049810 -0.023452 -0.032205
26 C 2 YY 0.014291 0.035304 -0.016570 -0.002478 0.095502
27 C 2 ZZ -0.045418 -0.029820 -0.033240 0.025930 -0.063297
28 C 2 XY -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
29 C 2 XZ -0.000000 0.000000 -0.000000 0.000000 -0.000000
30 C 2 YZ -0.057945 0.040860 0.018391 -0.026357 -0.048766
31 C 3 S -0.029608 0.015907 -0.053697 -0.149003 -0.065706
32 C 3 S -0.138403 0.046207 -0.235234 -0.617996 -0.246941
33 C 3 S -0.074449 -0.068108 -0.266076 -0.726347 -0.130771
34 C 3 X -0.000000 0.000000 -0.000000 -0.000000 -0.000000
35 C 3 Y 0.375149 -0.030484 -0.154062 0.209272 -0.159276
36 C 3 Z 0.134521 -0.147870 -0.392761 -0.056219 0.033336
37 C 3 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
38 C 3 Y 0.152864 0.008763 -0.053400 0.207971 -0.040689
39 C 3 Z 0.083797 -0.067909 -0.185252 -0.197401 -0.013379
40 C 3 XX -0.021255 -0.004710 -0.014740 -0.029252 -0.049588
41 C 3 YY 0.063495 0.033721 -0.021803 0.039387 -0.005480
42 C 3 ZZ -0.042240 -0.029011 0.036542 -0.010135 0.055069
43 C 3 XY -0.000000 0.000000 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 -0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.041082 0.080540 0.090688 0.011882 -0.057881
46 C 4 S 0.029608 0.015907 -0.053697 0.149003 -0.065706
47 C 4 S 0.138403 0.046207 -0.235234 0.617996 -0.246941
48 C 4 S 0.074449 -0.068108 -0.266076 0.726347 -0.130771
49 C 4 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
50 C 4 Y 0.375149 0.030484 0.154062 0.209272 0.159276
51 C 4 Z -0.134521 -0.147870 -0.392761 0.056219 0.033336
52 C 4 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
53 C 4 Y 0.152864 -0.008763 0.053400 0.207971 0.040689
54 C 4 Z -0.083797 -0.067909 -0.185252 0.197401 -0.013379
55 C 4 XX 0.021255 -0.004710 -0.014740 0.029252 -0.049588
56 C 4 YY -0.063495 0.033721 -0.021803 -0.039387 -0.005480
57 C 4 ZZ 0.042240 -0.029011 0.036542 0.010135 0.055069
58 C 4 XY -0.000000 0.000000 0.000000 -0.000000 0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 -0.000000
60 C 4 YZ 0.041082 -0.080540 -0.090688 0.011882 0.057881
61 N 5 S -0.000000 0.170985 -0.071395 0.000000 -0.079235
62 N 5 S -0.000000 0.642832 -0.273395 0.000000 -0.249889
63 N 5 S 0.000000 0.231534 -0.155239 -0.000000 0.009858
64 N 5 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000
65 N 5 Y 0.643434 0.000000 -0.000000 -0.248452 -0.000000
66 N 5 Z 0.000000 -0.328412 0.069886 0.000000 -0.410593
67 N 5 X -0.000000 0.000000 0.000000 -0.000000 -0.000000
68 N 5 Y 0.125056 -0.000000 0.000000 -0.101948 -0.000000
69 N 5 Z -0.000000 -0.023473 0.035329 0.000000 -0.064104
70 N 5 XX -0.000000 0.080500 -0.013563 0.000000 -0.038764
71 N 5 YY 0.000000 -0.073771 -0.008109 0.000000 -0.077894
72 N 5 ZZ 0.000000 -0.006729 0.021672 -0.000000 0.116658
73 N 5 XY 0.000000 0.000000 -0.000000 -0.000000 -0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 -0.000000 -0.000000
75 N 5 YZ 0.055991 0.000000 0.000000 -0.034103 -0.000000
76 H 6 S -0.000000 -0.143165 0.164838 -0.000000 0.522786
77 H 6 S 0.000000 0.005051 0.027406 -0.000000 0.125106
78 H 6 X -0.000000 -0.000000 -0.000000 0.000000 0.000000
79 H 6 Y 0.027406 0.000000 -0.000000 -0.009341 -0.000000
80 H 6 Z 0.000000 0.014590 -0.012896 -0.000000 -0.014503
81 H 7 S 0.002200 0.092993 -0.281317 -0.254295 0.284423
82 H 7 S -0.014281 0.042965 -0.059513 -0.044506 0.068597
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
84 H 7 Y 0.006886 0.005592 0.012971 0.009761 0.009222
85 H 7 Z -0.018076 -0.028862 -0.008442 -0.002255 -0.003404
86 H 8 S -0.002200 0.092993 -0.281317 0.254295 0.284423
87 H 8 S 0.014281 0.042965 -0.059513 0.044506 0.068597
88 H 8 X -0.000000 0.000000 0.000000 0.000000 0.000000
89 H 8 Y 0.006886 -0.005592 -0.012971 0.009761 -0.009222
90 H 8 Z 0.018076 -0.028862 -0.008442 0.002255 -0.003404
91 H 9 S -0.028010 -0.163724 -0.046822 0.292242 0.282264
92 H 9 S -0.012260 -0.053089 -0.031950 0.029984 0.063845
93 H 9 X -0.000000 0.000000 -0.000000 -0.000000 -0.000000
94 H 9 Y 0.014966 -0.005091 -0.021663 -0.002543 -0.003182
95 H 9 Z 0.014185 -0.002432 -0.007367 0.017429 -0.007370
96 H 10 S 0.028010 -0.163724 -0.046822 -0.292242 0.282264
97 H 10 S 0.012260 -0.053089 -0.031950 -0.029984 0.063845
98 H 10 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
99 H 10 Y 0.014966 0.005091 0.021663 -0.002543 0.003182
100 H 10 Z -0.014185 -0.002432 -0.007367 -0.017429 -0.007370
26 27 28 29 30
0.0215 0.0207 0.0198 0.0180 0.0161
A A A A A
1 C 1 S 0.015116 0.057995 -0.044878 -0.049012 -0.010622
2 C 1 S 0.064993 0.217493 -0.142318 -0.132556 -0.019848
3 C 1 S 0.102793 0.152459 -0.144070 -0.029213 0.135043
4 C 1 X -0.000000 0.000000 -0.000000 0.000000 -0.000000
5 C 1 Y 0.037147 0.384230 -0.150391 -0.491576 -0.445589
6 C 1 Z -0.175999 0.226994 0.493509 -0.226947 -0.182569
7 C 1 X -0.000000 -0.000000 0.000000 -0.000000 0.000000
8 C 1 Y -0.036956 -0.044625 -0.055715 0.009341 -0.010843
9 C 1 Z -0.057108 -0.016714 0.175967 0.070251 -0.090731
10 C 1 XX 0.003515 0.043927 -0.024435 0.001648 0.013096
11 C 1 YY 0.001524 -0.033275 -0.031708 -0.015353 0.030529
12 C 1 ZZ -0.005038 -0.010652 0.056142 0.013705 -0.043624
13 C 1 XY 0.000000 0.000000 -0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 -0.000000 0.000000 -0.000000
15 C 1 YZ 0.032013 -0.036325 0.020942 0.023358 -0.073267
16 C 2 S 0.015116 -0.057995 0.044878 -0.049012 0.010622
17 C 2 S 0.064993 -0.217493 0.142318 -0.132556 0.019848
18 C 2 S 0.102793 -0.152459 0.144070 -0.029213 -0.135043
19 C 2 X -0.000000 -0.000000 0.000000 0.000000 0.000000
20 C 2 Y -0.037147 0.384230 -0.150391 0.491576 -0.445589
21 C 2 Z -0.175999 -0.226994 -0.493509 -0.226947 0.182569
22 C 2 X 0.000000 0.000000 -0.000000 0.000000 -0.000000
23 C 2 Y 0.036956 -0.044625 -0.055715 -0.009341 -0.010843
24 C 2 Z -0.057108 0.016714 -0.175967 0.070251 0.090731
25 C 2 XX 0.003515 -0.043927 0.024435 0.001648 -0.013096
26 C 2 YY 0.001524 0.033275 0.031708 -0.015353 -0.030529
27 C 2 ZZ -0.005038 0.010652 -0.056142 0.013705 0.043624
28 C 2 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
29 C 2 XZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
30 C 2 YZ -0.032013 -0.036325 0.020942 -0.023358 -0.073267
31 C 3 S -0.072071 0.064404 0.016573 0.023525 0.007651
32 C 3 S -0.277709 0.242220 0.060099 0.074834 -0.014307
33 C 3 S -0.241469 0.231663 0.036279 0.032085 -0.174645
34 C 3 X 0.000000 -0.000000 0.000000 0.000000 0.000000
35 C 3 Y -0.292709 0.128057 0.480346 0.204614 0.401336
36 C 3 Z 0.184602 -0.316547 0.381787 -0.262927 -0.500755
37 C 3 X -0.000000 0.000000 -0.000000 0.000000 -0.000000
38 C 3 Y -0.004139 -0.053840 0.173726 -0.116135 0.031456
39 C 3 Z -0.080622 0.072238 0.140970 -0.045878 -0.011954
40 C 3 XX -0.046999 0.031051 0.001795 0.001468 -0.022045
41 C 3 YY 0.014282 0.022551 0.039678 -0.095385 0.027549
42 C 3 ZZ 0.032716 -0.053602 -0.041473 0.093916 -0.005504
43 C 3 XY 0.000000 -0.000000 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 0.000000 -0.000000 0.000000 0.000000
45 C 3 YZ -0.032397 0.012345 -0.013770 0.028928 -0.033672
46 C 4 S -0.072071 -0.064404 -0.016573 0.023525 -0.007651
47 C 4 S -0.277709 -0.242220 -0.060099 0.074834 0.014307
48 C 4 S -0.241469 -0.231663 -0.036279 0.032085 0.174645
49 C 4 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000
50 C 4 Y 0.292709 0.128057 0.480346 -0.204614 0.401336
51 C 4 Z 0.184602 0.316547 -0.381787 -0.262927 0.500755
52 C 4 X -0.000000 -0.000000 0.000000 -0.000000 0.000000
53 C 4 Y 0.004139 -0.053840 0.173726 0.116135 0.031456
54 C 4 Z -0.080622 -0.072238 -0.140970 -0.045878 0.011954
55 C 4 XX -0.046999 -0.031051 -0.001795 0.001468 0.022045
56 C 4 YY 0.014282 -0.022551 -0.039678 -0.095385 -0.027549
57 C 4 ZZ 0.032716 0.053602 0.041473 0.093916 0.005504
58 C 4 XY 0.000000 -0.000000 0.000000 0.000000 -0.000000
59 C 4 XZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
60 C 4 YZ 0.032397 0.012345 -0.013770 -0.028928 -0.033672
61 N 5 S 0.104361 -0.000000 0.000000 0.010969 -0.000000
62 N 5 S 0.355308 -0.000000 0.000000 0.026734 0.000000
63 N 5 S 0.141363 -0.000000 -0.000000 -0.003542 0.000000
64 N 5 X -0.000000 0.000000 -0.000000 0.000000 0.000000
65 N 5 Y 0.000000 -0.083322 -0.438818 0.000000 -0.068981
66 N 5 Z 0.563440 -0.000000 -0.000000 0.451747 0.000000
67 N 5 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
68 N 5 Y 0.000000 -0.013405 -0.020074 0.000000 -0.149406
69 N 5 Z -0.046764 0.000000 0.000000 -0.048207 0.000000
70 N 5 XX 0.054079 0.000000 0.000000 -0.012361 -0.000000
71 N 5 YY -0.030242 -0.000000 0.000000 -0.023304 0.000000
72 N 5 ZZ -0.023837 0.000000 -0.000000 0.035665 -0.000000
73 N 5 XY -0.000000 0.000000 -0.000000 0.000000 0.000000
74 N 5 XZ -0.000000 0.000000 0.000000 0.000000 -0.000000
75 N 5 YZ 0.000000 0.029958 -0.016391 -0.000000 -0.115366
76 H 6 S -0.520152 0.000000 0.000000 -0.254872 -0.000000
77 H 6 S -0.161925 0.000000 -0.000000 -0.102418 -0.000000
78 H 6 X -0.000000 0.000000 0.000000 -0.000000 -0.000000
79 H 6 Y 0.000000 -0.001240 -0.014167 -0.000000 -0.018157
80 H 6 Z 0.008564 -0.000000 -0.000000 0.004065 0.000000
81 H 7 S 0.013762 -0.407611 0.033118 0.381384 0.272440
82 H 7 S 0.006751 -0.144815 0.001168 0.144246 0.121311
83 H 7 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
84 H 7 Y 0.004192 -0.017180 -0.017622 0.014123 0.021142
85 H 7 Z -0.012795 -0.006767 0.036059 0.015730 0.003182
86 H 8 S 0.013762 0.407611 -0.033118 0.381384 -0.272440
87 H 8 S 0.006751 0.144815 -0.001168 0.144246 -0.121311
88 H 8 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
89 H 8 Y -0.004192 -0.017180 -0.017622 -0.014123 0.021142
90 H 8 Z -0.012795 0.006767 -0.036059 0.015730 -0.003182
91 H 9 S 0.367016 -0.348619 -0.028788 -0.216280 -0.311227
92 H 9 S 0.130483 -0.117525 -0.000356 -0.091492 -0.163257
93 H 9 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
94 H 9 Y 0.003500 -0.013472 0.032949 -0.019488 -0.016458
95 H 9 Z -0.018161 0.008017 0.021321 0.006977 0.028999
96 H 10 S 0.367016 0.348619 0.028788 -0.216280 0.311227
97 H 10 S 0.130483 0.117525 0.000356 -0.091492 0.163257
98 H 10 X -0.000000 0.000000 -0.000000 -0.000000 0.000000
99 H 10 Y -0.003500 -0.013472 0.032949 0.019488 -0.016458
100 H 10 Z -0.018161 -0.008017 -0.021321 0.006977 -0.028999
31 32 33 34 35
0.0116 0.0108 0.0095 0.0091 0.0091
A A A A A
1 C 1 S 0.000000 0.008928 0.160820 0.000000 0.000000
2 C 1 S 0.000000 0.038183 0.390680 0.000000 0.000000
3 C 1 S -0.000000 -0.017090 -0.434109 0.000000 -0.000000
4 C 1 X -0.291400 0.000000 0.000000 0.455979 0.182107
5 C 1 Y 0.000000 0.268862 0.140045 -0.000000 0.000000
6 C 1 Z -0.000000 0.121765 -0.033230 -0.000000 0.000000
7 C 1 X 0.083248 -0.000000 -0.000000 -0.508190 -0.162700
8 C 1 Y -0.000000 -0.132306 0.109958 0.000000 0.000000
9 C 1 Z -0.000000 -0.175947 0.098702 0.000000 0.000000
10 C 1 XX 0.000000 0.030605 -0.203926 -0.000000 -0.000000
11 C 1 YY -0.000000 0.182785 0.074283 -0.000000 0.000000
12 C 1 ZZ -0.000000 -0.213390 0.129643 0.000000 0.000000
13 C 1 XY -0.089442 -0.000000 -0.000000 -0.214435 -0.156768
14 C 1 XZ 0.104767 0.000000 -0.000000 -0.176702 -0.142197
15 C 1 YZ 0.000000 0.105761 0.125062 -0.000000 0.000000
16 C 2 S 0.000000 0.008928 0.160820 -0.000000 -0.000000
17 C 2 S 0.000000 0.038183 0.390680 -0.000000 -0.000000
18 C 2 S -0.000000 -0.017090 -0.434109 0.000000 -0.000000
19 C 2 X -0.291400 -0.000000 -0.000000 -0.455979 0.182107
20 C 2 Y -0.000000 -0.268862 -0.140045 0.000000 -0.000000
21 C 2 Z -0.000000 0.121765 -0.033230 -0.000000 0.000000
22 C 2 X 0.083248 0.000000 0.000000 0.508190 -0.162700
23 C 2 Y 0.000000 0.132306 -0.109958 -0.000000 0.000000
24 C 2 Z 0.000000 -0.175947 0.098702 0.000000 0.000000
25 C 2 XX 0.000000 0.030605 -0.203926 0.000000 -0.000000
26 C 2 YY -0.000000 0.182785 0.074283 -0.000000 0.000000
27 C 2 ZZ -0.000000 -0.213390 0.129643 0.000000 0.000000
28 C 2 XY 0.089442 0.000000 -0.000000 -0.214435 0.156768
29 C 2 XZ 0.104767 0.000000 0.000000 0.176702 -0.142197
30 C 2 YZ 0.000000 -0.105761 -0.125062 0.000000 -0.000000
31 C 3 S 0.000000 0.013077 0.184547 0.000000 -0.000000
32 C 3 S 0.000000 0.045068 0.456653 0.000000 -0.000000
33 C 3 S -0.000000 -0.045039 -0.302972 -0.000000 0.000000
34 C 3 X 0.085864 0.000000 0.000000 0.232592 0.385967
35 C 3 Y 0.000000 0.162226 0.073995 0.000000 0.000000
36 C 3 Z -0.000000 -0.289957 0.029451 -0.000000 0.000000
37 C 3 X -0.117407 -0.000000 -0.000000 -0.289548 -0.373676
38 C 3 Y -0.000000 -0.070773 -0.089798 0.000000 -0.000000
39 C 3 Z -0.000000 0.176168 -0.054615 0.000000 -0.000000
40 C 3 XX -0.000000 0.030895 -0.245783 -0.000000 0.000000
41 C 3 YY 0.000000 -0.030052 0.038542 0.000000 -0.000000
42 C 3 ZZ 0.000000 -0.000844 0.207241 -0.000000 0.000000
43 C 3 XY -0.144035 -0.000000 0.000000 -0.068876 -0.130091
44 C 3 XZ 0.029979 -0.000000 0.000000 0.192914 0.287946
45 C 3 YZ -0.000000 -0.236410 -0.019037 -0.000000 0.000000
46 C 4 S 0.000000 0.013077 0.184547 0.000000 -0.000000
47 C 4 S 0.000000 0.045068 0.456653 0.000000 -0.000000
48 C 4 S -0.000000 -0.045039 -0.302972 -0.000000 0.000000
49 C 4 X 0.085864 0.000000 -0.000000 -0.232592 0.385967
50 C 4 Y -0.000000 -0.162226 -0.073995 0.000000 -0.000000
51 C 4 Z -0.000000 -0.289957 0.029451 -0.000000 0.000000
52 C 4 X -0.117407 -0.000000 0.000000 0.289548 -0.373676
53 C 4 Y -0.000000 0.070773 0.089798 -0.000000 0.000000
54 C 4 Z 0.000000 0.176168 -0.054615 0.000000 -0.000000
55 C 4 XX -0.000000 0.030895 -0.245783 -0.000000 0.000000
56 C 4 YY 0.000000 -0.030052 0.038542 0.000000 -0.000000
57 C 4 ZZ 0.000000 -0.000844 0.207241 0.000000 0.000000
58 C 4 XY 0.144035 0.000000 -0.000000 -0.068876 0.130091
59 C 4 XZ 0.029979 -0.000000 -0.000000 -0.192914 0.287946
60 C 4 YZ 0.000000 0.236410 0.019037 -0.000000 -0.000000
61 N 5 S -0.000000 0.021856 0.064259 -0.000000 0.000000
62 N 5 S -0.000000 0.065800 0.178513 -0.000000 0.000000
63 N 5 S 0.000000 -0.000684 0.174344 0.000000 -0.000000
64 N 5 X -0.863809 -0.000000 0.000000 -0.000000 0.052906
65 N 5 Y 0.000000 0.000000 -0.000000 0.000000 -0.000000
66 N 5 Z -0.000000 0.292598 -0.069463 -0.000000 -0.000000
67 N 5 X 0.886122 0.000000 -0.000000 -0.000000 0.008188
68 N 5 Y 0.000000 0.000000 -0.000000 0.000000 0.000000
69 N 5 Z 0.000000 -0.144794 -0.146083 0.000000 -0.000000
70 N 5 XX 0.000000 0.027273 -0.126382 0.000000 -0.000000
71 N 5 YY -0.000000 -0.223697 0.073891 -0.000000 -0.000000
72 N 5 ZZ -0.000000 0.196424 0.052491 -0.000000 0.000000
73 N 5 XY -0.000000 0.000000 -0.000000 -0.017540 -0.000000
74 N 5 XZ 0.054641 0.000000 -0.000000 0.000000 -0.047040
75 N 5 YZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
76 H 6 S -0.000000 -0.008182 0.046018 -0.000000 0.000000
77 H 6 S -0.000000 -0.029245 0.020465 0.000000 -0.000000
78 H 6 X 0.065612 0.000000 0.000000 0.000000 -0.013932
79 H 6 Y -0.000000 -0.000000 0.000000 0.000000 -0.000000
80 H 6 Z -0.000000 -0.003076 -0.003477 0.000000 0.000000
81 H 7 S 0.000000 -0.056152 -0.011125 -0.000000 -0.000000
82 H 7 S 0.000000 -0.066161 -0.116062 -0.000000 -0.000000
83 H 7 X -0.002375 -0.000000 -0.000000 -0.078316 -0.052398
84 H 7 Y 0.000000 -0.023299 -0.040544 0.000000 -0.000000
85 H 7 Z -0.000000 -0.022133 0.001587 0.000000 0.000000
86 H 8 S 0.000000 -0.056152 -0.011125 0.000000 0.000000
87 H 8 S 0.000000 -0.066161 -0.116062 -0.000000 -0.000000
88 H 8 X -0.002375 -0.000000 0.000000 0.078316 -0.052398
89 H 8 Y 0.000000 0.023299 0.040544 0.000000 0.000000
90 H 8 Z -0.000000 -0.022133 0.001587 0.000000 -0.000000
91 H 9 S 0.000000 -0.068226 0.068818 0.000000 -0.000000
92 H 9 S -0.000000 -0.078277 -0.090087 0.000000 0.000000
93 H 9 X -0.021015 -0.000000 -0.000000 -0.059375 -0.082443
94 H 9 Y -0.000000 -0.012033 -0.042794 0.000000 -0.000000
95 H 9 Z 0.000000 0.032080 0.020055 -0.000000 -0.000000
96 H 10 S -0.000000 -0.068226 0.068818 0.000000 -0.000000
97 H 10 S -0.000000 -0.078277 -0.090087 0.000000 0.000000
98 H 10 X -0.021015 0.000000 0.000000 0.059375 -0.082443
99 H 10 Y 0.000000 0.012033 0.042794 -0.000000 0.000000
100 H 10 Z -0.000000 0.032080 0.020055 0.000000 -0.000000
36 37 38 39 40
0.0089 0.0088 0.0083 0.0079 0.0077
A A A A A
1 C 1 S 0.017150 0.024036 -0.190717 0.000000 0.000000
2 C 1 S 0.070200 0.071541 -0.441049 0.000000 0.000000
3 C 1 S -0.161066 0.155053 0.467055 -0.000000 -0.000000
4 C 1 X 0.000000 0.000000 -0.000000 0.030970 -0.051226
5 C 1 Y -0.029379 -0.317935 -0.143703 -0.000000 0.000000
6 C 1 Z -0.356140 -0.037831 -0.034451 0.000000 -0.000000
7 C 1 X -0.000000 -0.000000 0.000000 -0.014284 0.018780
8 C 1 Y 0.085545 0.068587 0.058360 0.000000 0.000000
9 C 1 Z 0.269765 -0.117053 0.089394 -0.000000 -0.000000
10 C 1 XX -0.010223 -0.017298 0.233857 -0.000000 0.000000
11 C 1 YY -0.184329 0.033441 -0.194312 0.000000 -0.000000
12 C 1 ZZ 0.194551 -0.016144 -0.039545 0.000000 -0.000000
13 C 1 XY 0.000000 -0.000000 -0.000000 0.287216 -0.256248
14 C 1 XZ -0.000000 -0.000000 0.000000 -0.035841 0.323928
15 C 1 YZ 0.122843 -0.170438 -0.135270 -0.000000 0.000000
16 C 2 S -0.017150 0.024036 0.190717 0.000000 -0.000000
17 C 2 S -0.070200 0.071541 0.441049 0.000000 -0.000000
18 C 2 S 0.161066 0.155053 -0.467055 -0.000000 0.000000
19 C 2 X 0.000000 -0.000000 -0.000000 0.030970 0.051226
20 C 2 Y -0.029379 0.317935 -0.143703 0.000000 0.000000
21 C 2 Z 0.356140 -0.037831 0.034451 0.000000 -0.000000
22 C 2 X -0.000000 0.000000 0.000000 -0.014284 -0.018780
23 C 2 Y 0.085545 -0.068587 0.058360 -0.000000 0.000000
24 C 2 Z -0.269765 -0.117053 -0.089394 0.000000 0.000000
25 C 2 XX 0.010223 -0.017298 -0.233857 -0.000000 0.000000
26 C 2 YY 0.184329 0.033441 0.194312 0.000000 -0.000000
27 C 2 ZZ -0.194551 -0.016144 0.039545 0.000000 0.000000
28 C 2 XY -0.000000 -0.000000 0.000000 -0.287216 -0.256248
29 C 2 XZ -0.000000 0.000000 0.000000 -0.035841 -0.323928
30 C 2 YZ 0.122843 0.170438 -0.135270 0.000000 0.000000
31 C 3 S 0.006280 0.094080 -0.120572 -0.000000 0.000000
32 C 3 S -0.007265 0.210253 -0.277404 -0.000000 0.000000
33 C 3 S -0.124950 -0.287012 0.568776 0.000000 0.000000
34 C 3 X -0.000000 0.000000 0.000000 0.391272 0.208092
35 C 3 Y 0.205174 -0.183405 -0.191219 -0.000000 0.000000
36 C 3 Z -0.192510 -0.261213 -0.058299 -0.000000 -0.000000
37 C 3 X 0.000000 -0.000000 -0.000000 -0.280224 -0.121494
38 C 3 Y -0.095742 0.277666 -0.043515 0.000000 -0.000000
39 C 3 Z -0.055374 0.122330 0.103973 0.000000 0.000000
40 C 3 XX -0.085978 -0.160829 0.148363 0.000000 -0.000000
41 C 3 YY -0.070469 0.335729 0.021062 0.000000 0.000000
42 C 3 ZZ 0.156448 -0.174901 -0.169425 -0.000000 0.000000
43 C 3 XY 0.000000 -0.000000 -0.000000 0.219684 -0.066219
44 C 3 XZ 0.000000 0.000000 -0.000000 -0.003067 -0.122086
45 C 3 YZ -0.012517 -0.098013 0.042954 -0.000000 -0.000000
46 C 4 S -0.006280 0.094080 0.120572 -0.000000 0.000000
47 C 4 S 0.007265 0.210253 0.277404 -0.000000 0.000000
48 C 4 S 0.124950 -0.287012 -0.568776 0.000000 -0.000000
49 C 4 X 0.000000 -0.000000 -0.000000 0.391272 -0.208092
50 C 4 Y 0.205174 0.183405 -0.191219 0.000000 -0.000000
51 C 4 Z 0.192510 -0.261213 0.058299 -0.000000 -0.000000
52 C 4 X -0.000000 0.000000 0.000000 -0.280224 0.121494
53 C 4 Y -0.095742 -0.277666 -0.043515 -0.000000 -0.000000
54 C 4 Z 0.055374 0.122330 -0.103973 0.000000 -0.000000
55 C 4 XX 0.085978 -0.160829 -0.148363 0.000000 -0.000000
56 C 4 YY 0.070469 0.335729 -0.021062 0.000000 -0.000000
57 C 4 ZZ -0.156448 -0.174901 0.169425 -0.000000 0.000000
58 C 4 XY -0.000000 -0.000000 0.000000 -0.219684 -0.066219
59 C 4 XZ 0.000000 -0.000000 0.000000 -0.003067 0.122086
60 C 4 YZ -0.012517 0.098013 0.042954 -0.000000 -0.000000
61 N 5 S 0.000000 -0.034486 -0.000000 0.000000 -0.000000
62 N 5 S 0.000000 -0.107337 0.000000 0.000000 -0.000000
63 N 5 S -0.000000 -0.110308 -0.000000 -0.000000 0.000000
64 N 5 X -0.000000 0.000000 -0.000000 -0.077362 -0.000000
65 N 5 Y -0.269186 0.000000 -0.211768 0.000000 0.000000
66 N 5 Z 0.000000 0.196903 -0.000000 0.000000 -0.000000
67 N 5 X 0.000000 -0.000000 -0.000000 0.277691 0.000000
68 N 5 Y 0.504711 -0.000000 0.070473 -0.000000 0.000000
69 N 5 Z 0.000000 0.014528 0.000000 -0.000000 0.000000
70 N 5 XX -0.000000 -0.097362 0.000000 -0.000000 0.000000
71 N 5 YY 0.000000 0.064407 0.000000 0.000000 0.000000
72 N 5 ZZ 0.000000 0.032954 -0.000000 0.000000 -0.000000
73 N 5 XY -0.000000 -0.000000 0.000000 -0.000000 0.526881
74 N 5 XZ -0.000000 0.000000 0.000000 0.447038 0.000000
75 N 5 YZ 0.341598 -0.000000 0.164777 0.000000 -0.000000
76 H 6 S 0.000000 -0.024358 0.000000 0.000000 -0.000000
77 H 6 S -0.000000 0.028101 -0.000000 -0.000000 0.000000
78 H 6 X -0.000000 0.000000 0.000000 0.145291 0.000000
79 H 6 Y 0.083645 -0.000000 0.041823 0.000000 -0.000000
80 H 6 Z -0.000000 -0.000710 -0.000000 -0.000000 0.000000
81 H 7 S 0.000431 0.042645 -0.158429 0.000000 -0.000000
82 H 7 S -0.034676 0.015491 0.130813 -0.000000 0.000000
83 H 7 X 0.000000 -0.000000 -0.000000 0.039518 -0.044257
84 H 7 Y -0.018664 0.038967 0.070050 -0.000000 0.000000
85 H 7 Z 0.057347 -0.016131 0.030318 -0.000000 0.000000
86 H 8 S -0.000431 0.042645 0.158429 0.000000 0.000000
87 H 8 S 0.034676 0.015491 -0.130813 -0.000000 -0.000000
88 H 8 X -0.000000 0.000000 -0.000000 0.039518 0.044257
89 H 8 Y -0.018664 -0.038967 0.070050 0.000000 0.000000
90 H 8 Z -0.057347 -0.016131 -0.030318 -0.000000 -0.000000
91 H 9 S -0.009636 0.020277 -0.121739 -0.000000 -0.000000
92 H 9 S -0.017536 -0.052959 0.135451 -0.000000 0.000000
93 H 9 X -0.000000 -0.000000 0.000000 0.024123 0.038248
94 H 9 Y -0.042456 0.044979 0.048658 0.000000 0.000000
95 H 9 Z 0.005655 0.067068 -0.033087 -0.000000 -0.000000
96 H 10 S 0.009636 0.020277 0.121739 -0.000000 0.000000
97 H 10 S 0.017536 -0.052959 -0.135451 0.000000 -0.000000
98 H 10 X 0.000000 0.000000 -0.000000 0.024123 -0.038248
99 H 10 Y -0.042456 -0.044979 0.048658 -0.000000 0.000000
100 H 10 Z -0.005655 0.067068 0.033087 0.000000 0.000000
41 42 43 44 45
0.0076 0.0072 0.0057 0.0048 0.0047
A A A A A
1 C 1 S -0.099990 -0.000000 -0.000000 0.000000 0.062143
2 C 1 S -0.232981 -0.000000 -0.000000 0.000000 0.117224
3 C 1 S 0.308294 0.000000 0.000000 0.000000 -0.011492
4 C 1 X -0.000000 0.323210 -0.147465 -0.454022 -0.000000
5 C 1 Y 0.143071 0.000000 0.000000 0.000000 0.043271
6 C 1 Z -0.233875 -0.000000 -0.000000 -0.000000 -0.250538
7 C 1 X 0.000000 -0.155822 0.182284 0.460823 0.000000
8 C 1 Y -0.079508 0.000000 -0.000000 0.000000 0.366828
9 C 1 Z 0.031186 0.000000 0.000000 -0.000000 0.060395
10 C 1 XX 0.136447 0.000000 -0.000000 0.000000 0.030064
11 C 1 YY -0.181033 -0.000000 -0.000000 -0.000000 -0.134474
12 C 1 ZZ 0.044585 0.000000 0.000000 0.000000 0.104410
13 C 1 XY -0.000000 0.133900 0.183314 -0.271482 -0.000000
14 C 1 XZ -0.000000 0.258774 -0.115402 -0.195028 -0.000000
15 C 1 YZ 0.077150 0.000000 -0.000000 -0.000000 -0.093565
16 C 2 S -0.099990 -0.000000 -0.000000 0.000000 0.062143
17 C 2 S -0.232981 -0.000000 -0.000000 0.000000 0.117224
18 C 2 S 0.308294 0.000000 0.000000 -0.000000 -0.011492
19 C 2 X -0.000000 0.323210 -0.147465 0.454022 0.000000
20 C 2 Y -0.143071 -0.000000 -0.000000 -0.000000 -0.043271
21 C 2 Z -0.233875 -0.000000 -0.000000 -0.000000 -0.250538
22 C 2 X 0.000000 -0.155822 0.182284 -0.460823 -0.000000
23 C 2 Y 0.079508 -0.000000 -0.000000 -0.000000 -0.366828
24 C 2 Z 0.031186 0.000000 -0.000000 -0.000000 0.060395
25 C 2 XX 0.136447 0.000000 -0.000000 0.000000 0.030064
26 C 2 YY -0.181033 -0.000000 -0.000000 -0.000000 -0.134474
27 C 2 ZZ 0.044585 0.000000 0.000000 0.000000 0.104410
28 C 2 XY -0.000000 -0.133900 -0.183314 -0.271482 -0.000000
29 C 2 XZ -0.000000 0.258774 -0.115402 0.195028 0.000000
30 C 2 YZ -0.077150 -0.000000 -0.000000 0.000000 0.093565
31 C 3 S 0.095185 0.000000 0.000000 -0.000000 -0.104515
32 C 3 S 0.213775 0.000000 0.000000 -0.000000 -0.230887
33 C 3 S -0.421552 -0.000000 -0.000000 0.000000 0.119262
34 C 3 X -0.000000 0.152488 -0.320702 -0.268935 -0.000000
35 C 3 Y -0.027123 -0.000000 -0.000000 -0.000000 -0.072267
36 C 3 Z -0.107966 -0.000000 -0.000000 -0.000000 -0.186274
37 C 3 X -0.000000 -0.112709 0.199791 0.225120 0.000000
38 C 3 Y -0.057619 0.000000 0.000000 -0.000000 -0.457541
39 C 3 Z -0.036859 0.000000 0.000000 0.000000 0.433063
40 C 3 XX -0.110581 -0.000000 0.000000 0.000000 0.162409
41 C 3 YY 0.041133 0.000000 -0.000000 -0.000000 -0.211809
42 C 3 ZZ 0.069448 0.000000 0.000000 0.000000 0.049400
43 C 3 XY 0.000000 -0.356538 -0.299651 0.001501 0.000000
44 C 3 XZ 0.000000 -0.228504 0.244203 0.297604 0.000000
45 C 3 YZ -0.115031 -0.000000 -0.000000 -0.000000 -0.340478
46 C 4 S 0.095185 0.000000 0.000000 -0.000000 -0.104515
47 C 4 S 0.213775 0.000000 0.000000 -0.000000 -0.230887
48 C 4 S -0.421552 -0.000000 -0.000000 0.000000 0.119262
49 C 4 X -0.000000 0.152488 -0.320702 0.268935 0.000000
50 C 4 Y 0.027123 0.000000 0.000000 0.000000 0.072267
51 C 4 Z -0.107966 -0.000000 -0.000000 -0.000000 -0.186274
52 C 4 X 0.000000 -0.112709 0.199791 -0.225120 -0.000000
53 C 4 Y 0.057619 0.000000 0.000000 0.000000 0.457541
54 C 4 Z -0.036859 0.000000 0.000000 0.000000 0.433063
55 C 4 XX -0.110581 -0.000000 -0.000000 0.000000 0.162409
56 C 4 YY 0.041133 0.000000 -0.000000 -0.000000 -0.211809
57 C 4 ZZ 0.069448 0.000000 0.000000 0.000000 0.049400
58 C 4 XY -0.000000 0.356538 0.299651 0.001501 -0.000000
59 C 4 XZ 0.000000 -0.228504 0.244203 -0.297604 -0.000000
60 C 4 YZ 0.115031 0.000000 0.000000 0.000000 0.340478
61 N 5 S -0.203203 -0.000000 -0.000000 0.000000 0.262713
62 N 5 S -0.451519 -0.000000 -0.000000 0.000000 0.595659
63 N 5 S 0.655415 0.000000 0.000000 -0.000000 -0.573302
64 N 5 X 0.000000 0.082378 0.246251 0.000000 -0.000000
65 N 5 Y -0.000000 -0.000000 -0.000000 0.000000 -0.000000
66 N 5 Z -0.172757 -0.000000 -0.000000 -0.000000 -0.255362
67 N 5 X 0.000000 -0.101931 -0.317721 -0.000000 0.000000
68 N 5 Y 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
69 N 5 Z 0.057418 0.000000 -0.000000 0.000000 0.493975
70 N 5 XX 0.434707 0.000000 0.000000 -0.000000 -0.326299
71 N 5 YY -0.106801 -0.000000 0.000000 0.000000 0.507269
72 N 5 ZZ -0.327906 -0.000000 -0.000000 -0.000000 -0.180971
73 N 5 XY -0.000000 -0.000000 -0.000000 0.200368 0.000000
74 N 5 XZ -0.000000 0.024708 0.375210 -0.000000 0.000000
75 N 5 YZ 0.000000 -0.000000 0.000000 0.000000 -0.000000
76 H 6 S -0.231442 -0.000000 -0.000000 -0.000000 -0.092036
77 H 6 S 0.106353 0.000000 0.000000 0.000000 0.058977
78 H 6 X 0.000000 -0.018978 0.091147 -0.000000 0.000000
79 H 6 Y -0.000000 -0.000000 0.000000 -0.000000 0.000000
80 H 6 Z 0.055719 0.000000 0.000000 0.000000 0.016187
81 H 7 S -0.081152 -0.000000 -0.000000 -0.000000 -0.141407
82 H 7 S 0.083035 0.000000 -0.000000 0.000000 -0.019045
83 H 7 X -0.000000 0.073150 0.047968 -0.106872 -0.000000
84 H 7 Y 0.010087 0.000000 -0.000000 0.000000 0.054029
85 H 7 Z 0.036708 0.000000 0.000000 -0.000000 -0.023278
86 H 8 S -0.081152 -0.000000 -0.000000 -0.000000 -0.141407
87 H 8 S 0.083035 0.000000 -0.000000 0.000000 -0.019045
88 H 8 X 0.000000 0.073150 0.047968 0.106872 0.000000
89 H 8 Y -0.010087 -0.000000 -0.000000 -0.000000 -0.054029
90 H 8 Z 0.036708 0.000000 0.000000 -0.000000 -0.023278
91 H 9 S 0.158505 0.000000 0.000000 0.000000 0.241439
92 H 9 S -0.122585 -0.000000 -0.000000 -0.000000 0.001698
93 H 9 X 0.000000 -0.019230 -0.116675 -0.089522 -0.000000
94 H 9 Y -0.038971 -0.000000 -0.000000 -0.000000 -0.073663
95 H 9 Z 0.047342 0.000000 0.000000 0.000000 0.029397
96 H 10 S 0.158505 0.000000 0.000000 0.000000 0.241439
97 H 10 S -0.122585 -0.000000 0.000000 -0.000000 0.001698
98 H 10 X 0.000000 -0.019230 -0.116675 0.089522 0.000000
99 H 10 Y 0.038971 0.000000 0.000000 0.000000 0.073663
100 H 10 Z 0.047342 0.000000 0.000000 0.000000 0.029397
46 47 48 49 50
0.0045 0.0038 0.0038 0.0036 0.0035
A A A A A
1 C 1 S -0.162116 -0.000000 -0.000000 -0.007468 -0.024717
2 C 1 S -0.359618 -0.000000 -0.000000 -0.018925 -0.058016
3 C 1 S 0.332912 -0.000000 0.000000 -0.388358 0.152281
4 C 1 X -0.000000 0.420595 0.243360 -0.000000 0.000000
5 C 1 Y 0.161861 0.000000 -0.000000 -0.006359 0.121991
6 C 1 Z -0.033964 -0.000000 0.000000 0.100325 -0.155271
7 C 1 X 0.000000 -0.429780 -0.249984 0.000000 -0.000000
8 C 1 Y -0.511020 -0.000000 0.000000 0.651505 0.246507
9 C 1 Z -0.254256 0.000000 0.000000 0.042586 0.419414
10 C 1 XX 0.283828 -0.000000 0.000000 -0.007171 0.203765
11 C 1 YY 0.066286 0.000000 -0.000000 0.083322 -0.362153
12 C 1 ZZ -0.350115 0.000000 0.000000 -0.076151 0.158388
13 C 1 XY -0.000000 -0.273777 -0.227979 0.000000 -0.000000
14 C 1 XZ 0.000000 -0.162416 -0.202989 -0.000000 0.000000
15 C 1 YZ 0.305521 0.000000 -0.000000 -0.210292 0.296231
16 C 2 S 0.162116 -0.000000 0.000000 0.007468 -0.024717
17 C 2 S 0.359618 -0.000000 0.000000 0.018925 -0.058016
18 C 2 S -0.332912 0.000000 -0.000000 0.388358 0.152281
19 C 2 X -0.000000 0.420595 -0.243360 -0.000000 0.000000
20 C 2 Y 0.161861 -0.000000 -0.000000 -0.006359 -0.121991
21 C 2 Z 0.033964 -0.000000 -0.000000 -0.100325 -0.155271
22 C 2 X 0.000000 -0.429780 0.249984 0.000000 0.000000
23 C 2 Y -0.511020 -0.000000 -0.000000 0.651505 -0.246507
24 C 2 Z 0.254256 0.000000 -0.000000 -0.042586 0.419414
25 C 2 XX -0.283828 -0.000000 -0.000000 0.007171 0.203765
26 C 2 YY -0.066286 0.000000 0.000000 -0.083322 -0.362153
27 C 2 ZZ 0.350115 0.000000 0.000000 0.076151 0.158388
28 C 2 XY 0.000000 0.273777 -0.227979 -0.000000 0.000000
29 C 2 XZ 0.000000 -0.162416 0.202989 0.000000 -0.000000
30 C 2 YZ 0.305521 -0.000000 -0.000000 -0.210292 -0.296231
31 C 3 S -0.119839 -0.000000 -0.000000 0.234853 -0.050298
32 C 3 S -0.274823 -0.000000 -0.000000 0.547170 -0.106797
33 C 3 S 0.222350 0.000000 0.000000 -0.057779 0.119155
34 C 3 X -0.000000 -0.262995 -0.438789 -0.000000 0.000000
35 C 3 Y 0.292384 -0.000000 0.000000 -0.398055 -0.073239
36 C 3 Z 0.046440 -0.000000 0.000000 0.135609 -0.096009
37 C 3 X 0.000000 0.261233 0.420033 -0.000000 0.000000
38 C 3 Y -0.295105 0.000000 -0.000000 -0.344751 -0.016677
39 C 3 Z 0.512990 0.000000 0.000000 0.819928 0.186618
40 C 3 XX 0.144839 0.000000 -0.000000 -0.297399 0.032669
41 C 3 YY -0.156411 0.000000 -0.000000 0.317712 0.106191
42 C 3 ZZ 0.011572 -0.000000 0.000000 -0.020313 -0.138860
43 C 3 XY 0.000000 -0.059472 0.298554 0.000000 -0.000000
44 C 3 XZ -0.000000 -0.201914 -0.333769 -0.000000 -0.000000
45 C 3 YZ -0.297194 0.000000 0.000000 -0.306928 0.061878
46 C 4 S 0.119839 -0.000000 -0.000000 -0.234853 -0.050298
47 C 4 S 0.274823 -0.000000 -0.000000 -0.547170 -0.106797
48 C 4 S -0.222350 0.000000 -0.000000 0.057779 0.119155
49 C 4 X 0.000000 -0.262995 0.438789 0.000000 -0.000000
50 C 4 Y 0.292384 0.000000 0.000000 -0.398055 0.073239
51 C 4 Z -0.046440 -0.000000 -0.000000 -0.135609 -0.096009
52 C 4 X -0.000000 0.261233 -0.420033 -0.000000 0.000000
53 C 4 Y -0.295105 0.000000 -0.000000 -0.344751 0.016677
54 C 4 Z -0.512990 -0.000000 -0.000000 -0.819928 0.186618
55 C 4 XX -0.144839 0.000000 -0.000000 0.297399 0.032669
56 C 4 YY 0.156411 0.000000 0.000000 -0.317712 0.106191
57 C 4 ZZ -0.011572 -0.000000 -0.000000 0.020313 -0.138860
58 C 4 XY -0.000000 0.059472 0.298554 0.000000 -0.000000
59 C 4 XZ -0.000000 -0.201914 0.333769 0.000000 -0.000000
60 C 4 YZ -0.297194 -0.000000 0.000000 -0.306928 -0.061878
61 N 5 S 0.000000 -0.000000 -0.000000 -0.000000 0.349155
62 N 5 S 0.000000 -0.000000 -0.000000 -0.000000 0.793924
63 N 5 S -0.000000 0.000000 0.000000 0.000000 -0.719071
64 N 5 X 0.000000 -0.165180 0.000000 0.000000 -0.000000
65 N 5 Y 0.345641 -0.000000 0.000000 -0.254411 -0.000000
66 N 5 Z -0.000000 0.000000 -0.000000 0.000000 -0.234350
67 N 5 X -0.000000 0.205166 -0.000000 0.000000 -0.000000
68 N 5 Y 0.027707 0.000000 -0.000000 0.305691 0.000000
69 N 5 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.417249
70 N 5 XX -0.000000 0.000000 -0.000000 0.000000 -0.268888
71 N 5 YY 0.000000 -0.000000 -0.000000 0.000000 -0.235693
72 N 5 ZZ -0.000000 0.000000 0.000000 -0.000000 0.504582
73 N 5 XY 0.000000 -0.000000 -0.035179 -0.000000 -0.000000
74 N 5 XZ -0.000000 0.499556 -0.000000 -0.000000 0.000000
75 N 5 YZ 0.111659 0.000000 -0.000000 0.151375 0.000000
76 H 6 S -0.000000 -0.000000 0.000000 0.000000 0.253182
77 H 6 S 0.000000 0.000000 -0.000000 0.000000 -0.146262
78 H 6 X 0.000000 0.167903 -0.000000 -0.000000 0.000000
79 H 6 Y 0.023103 0.000000 -0.000000 0.034753 0.000000
80 H 6 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.053722
81 H 7 S 0.148894 0.000000 0.000000 -0.299844 -0.292718
82 H 7 S 0.021069 -0.000000 -0.000000 -0.052559 0.001567
83 H 7 X -0.000000 -0.189848 -0.156564 0.000000 -0.000000
84 H 7 Y -0.038647 -0.000000 -0.000000 0.103069 -0.009403
85 H 7 Z -0.024070 0.000000 0.000000 -0.059787 0.219345
86 H 8 S -0.148894 -0.000000 -0.000000 0.299844 -0.292718
87 H 8 S -0.021069 -0.000000 0.000000 0.052559 0.001567
88 H 8 X 0.000000 -0.189848 0.156564 0.000000 -0.000000
89 H 8 Y -0.038647 0.000000 -0.000000 0.103069 0.009403
90 H 8 Z 0.024070 0.000000 0.000000 0.059787 0.219345
91 H 9 S 0.199361 -0.000000 0.000000 0.444675 0.196004
92 H 9 S 0.006279 0.000000 0.000000 -0.035216 0.018975
93 H 9 X 0.000000 0.066640 0.216690 0.000000 0.000000
94 H 9 Y -0.014624 0.000000 -0.000000 0.033441 0.006783
95 H 9 Z 0.062679 -0.000000 0.000000 0.157568 0.062066
96 H 10 S -0.199361 0.000000 -0.000000 -0.444675 0.196004
97 H 10 S -0.006279 0.000000 0.000000 0.035216 0.018975
98 H 10 X 0.000000 0.066640 -0.216690 -0.000000 0.000000
99 H 10 Y -0.014624 -0.000000 -0.000000 0.033441 -0.006783
100 H 10 Z -0.062679 0.000000 0.000000 -0.157568 0.062066
51 52 53 54 55
0.0034 0.0033 0.0028 0.0026 0.0022
A A A A A
1 C 1 S 0.141977 -0.232566 -0.107424 -0.072543 0.000000
2 C 1 S 0.345615 -0.513557 -0.215565 -0.155620 0.000000
3 C 1 S -0.600603 0.744762 -0.041204 -0.206458 0.000000
4 C 1 X -0.000000 0.000000 0.000000 0.000000 -0.043446
5 C 1 Y -0.236028 0.168298 -0.069064 0.317147 -0.000000
6 C 1 Z -0.150674 0.458285 0.398348 -0.233007 0.000000
7 C 1 X 0.000000 0.000000 -0.000000 0.000000 -0.299084
8 C 1 Y -0.379709 0.374869 0.175551 0.541106 0.000000
9 C 1 Z -0.155089 -0.023235 -0.305959 0.451485 0.000000
10 C 1 XX -0.241676 0.143640 -0.025977 -0.369092 0.000000
11 C 1 YY 0.318767 0.075381 0.321832 0.173213 -0.000000
12 C 1 ZZ -0.077091 -0.219022 -0.295855 0.195879 -0.000000
13 C 1 XY -0.000000 -0.000000 0.000000 -0.000000 0.406315
14 C 1 XZ -0.000000 0.000000 0.000000 0.000000 -0.172404
15 C 1 YZ 0.067950 -0.297402 -0.368411 0.189056 0.000000
16 C 2 S -0.141977 -0.232566 0.107424 -0.072543 -0.000000
17 C 2 S -0.345615 -0.513557 0.215565 -0.155620 -0.000000
18 C 2 S 0.600603 0.744762 0.041204 -0.206458 0.000000
19 C 2 X 0.000000 -0.000000 0.000000 -0.000000 0.043446
20 C 2 Y -0.236028 -0.168298 -0.069064 -0.317147 0.000000
21 C 2 Z 0.150674 0.458285 -0.398348 -0.233007 0.000000
22 C 2 X -0.000000 0.000000 0.000000 -0.000000 0.299084
23 C 2 Y -0.379709 -0.374869 0.175551 -0.541106 0.000000
24 C 2 Z 0.155089 -0.023235 0.305959 0.451485 -0.000000
25 C 2 XX 0.241676 0.143640 0.025977 -0.369092 0.000000
26 C 2 YY -0.318767 0.075381 -0.321832 0.173213 -0.000000
27 C 2 ZZ 0.077091 -0.219022 0.295855 0.195879 0.000000
28 C 2 XY 0.000000 -0.000000 0.000000 -0.000000 0.406315
29 C 2 XZ -0.000000 -0.000000 -0.000000 0.000000 0.172404
30 C 2 YZ 0.067950 0.297402 -0.368411 -0.189056 0.000000
31 C 3 S -0.023857 0.195123 0.004679 -0.220682 0.000000
32 C 3 S -0.055212 0.444807 0.006408 -0.460105 0.000000
33 C 3 S -0.061433 -0.379965 0.242297 1.021307 -0.000000
34 C 3 X -0.000000 0.000000 -0.000000 0.000000 -0.031090
35 C 3 Y -0.221745 0.128431 0.468326 0.143826 0.000000
36 C 3 Z -0.241345 0.386822 0.347304 -0.328164 -0.000000
37 C 3 X -0.000000 -0.000000 0.000000 0.000000 -0.171096
38 C 3 Y 0.593460 -0.275422 -0.407295 0.081715 0.000000
39 C 3 Z -0.095711 -0.155178 -0.239009 0.050582 0.000000
40 C 3 XX 0.056015 -0.281523 0.024115 -0.219087 0.000000
41 C 3 YY 0.276664 -0.123970 -0.415843 0.139726 -0.000000
42 C 3 ZZ -0.332679 0.405493 0.391727 0.079361 0.000000
43 C 3 XY 0.000000 0.000000 -0.000000 -0.000000 0.519526
44 C 3 XZ -0.000000 -0.000000 0.000000 -0.000000 0.186195
45 C 3 YZ -0.059403 0.029363 0.105747 -0.310528 -0.000000
46 C 4 S 0.023857 0.195123 -0.004679 -0.220682 -0.000000
47 C 4 S 0.055212 0.444807 -0.006408 -0.460105 -0.000000
48 C 4 S 0.061433 -0.379965 -0.242297 1.021307 -0.000000
49 C 4 X -0.000000 -0.000000 0.000000 -0.000000 0.031090
50 C 4 Y -0.221745 -0.128431 0.468326 -0.143826 0.000000
51 C 4 Z 0.241345 0.386822 -0.347304 -0.328164 0.000000
52 C 4 X 0.000000 0.000000 -0.000000 -0.000000 0.171096
53 C 4 Y 0.593460 0.275422 -0.407295 -0.081715 0.000000
54 C 4 Z 0.095711 -0.155178 0.239009 0.050582 0.000000
55 C 4 XX -0.056015 -0.281523 -0.024115 -0.219087 -0.000000
56 C 4 YY -0.276664 -0.123970 0.415843 0.139726 -0.000000
57 C 4 ZZ 0.332679 0.405493 -0.391727 0.079361 0.000000
58 C 4 XY 0.000000 0.000000 -0.000000 -0.000000 0.519526
59 C 4 XZ -0.000000 0.000000 -0.000000 0.000000 -0.186195
60 C 4 YZ -0.059403 -0.029363 0.105747 0.310528 -0.000000
61 N 5 S -0.000000 -0.034431 -0.000000 -0.233060 0.000000
62 N 5 S -0.000000 -0.080833 -0.000000 -0.461449 0.000000
63 N 5 S 0.000000 -0.137028 0.000000 1.226833 -0.000000
64 N 5 X -0.000000 0.000000 0.000000 0.000000 0.000000
65 N 5 Y -0.384454 -0.000000 -0.488240 -0.000000 0.000000
66 N 5 Z 0.000000 0.109408 0.000000 0.127548 -0.000000
67 N 5 X -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
68 N 5 Y 0.651365 0.000000 0.542480 0.000000 0.000000
69 N 5 Z 0.000000 -0.290623 -0.000000 -0.367376 0.000000
70 N 5 XX 0.000000 -0.094116 -0.000000 -0.302956 0.000000
71 N 5 YY 0.000000 -0.155688 -0.000000 0.094640 -0.000000
72 N 5 ZZ -0.000000 0.249804 0.000000 0.208316 -0.000000
73 N 5 XY -0.000000 -0.000000 0.000000 -0.000000 0.810201
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.398758 0.000000 0.333243 0.000000 -0.000000
76 H 6 S -0.000000 0.168136 -0.000000 -0.409742 0.000000
77 H 6 S 0.000000 -0.080240 -0.000000 0.047681 0.000000
78 H 6 X 0.000000 -0.000000 0.000000 0.000000 0.000000
79 H 6 Y 0.161343 0.000000 0.135049 -0.000000 0.000000
80 H 6 Z 0.000000 -0.046936 0.000000 0.107511 -0.000000
81 H 7 S 0.321987 -0.476754 0.024800 -0.611930 -0.000000
82 H 7 S -0.091219 0.115709 -0.017992 -0.101597 -0.000000
83 H 7 X -0.000000 -0.000000 0.000000 -0.000000 0.062184
84 H 7 Y -0.067920 0.160625 0.069292 0.092290 0.000000
85 H 7 Z -0.075496 -0.051236 -0.220290 0.123267 -0.000000
86 H 8 S -0.321987 -0.476754 -0.024800 -0.611930 0.000000
87 H 8 S 0.091219 0.115709 0.017992 -0.101597 -0.000000
88 H 8 X 0.000000 -0.000000 -0.000000 0.000000 -0.062184
89 H 8 Y -0.067920 -0.160625 0.069292 -0.092290 0.000000
90 H 8 Z 0.075496 -0.051236 0.220290 0.123267 -0.000000
91 H 9 S -0.323909 -0.003558 -0.063918 -0.685116 -0.000000
92 H 9 S 0.004783 -0.051521 0.034831 0.104034 0.000000
93 H 9 X 0.000000 0.000000 -0.000000 0.000000 0.004487
94 H 9 Y 0.166886 -0.107010 -0.136678 0.122366 0.000000
95 H 9 Z 0.024846 -0.085382 -0.128654 -0.110766 -0.000000
96 H 10 S 0.323909 -0.003558 0.063918 -0.685116 0.000000
97 H 10 S -0.004783 -0.051521 -0.034831 0.104034 0.000000
98 H 10 X -0.000000 -0.000000 0.000000 -0.000000 -0.004487
99 H 10 Y 0.166886 0.107010 -0.136678 -0.122366 0.000000
100 H 10 Z -0.024846 -0.085382 0.128654 -0.110766 0.000000
56 57 58 59 60
0.0020 0.0019 0.0017 0.0017 0.0015
A A A A A
1 C 1 S -0.071633 0.156783 0.414421 -0.000000 -0.009849
2 C 1 S -0.150446 0.343061 0.936033 -0.000000 -0.000879
3 C 1 S -0.681847 0.173421 -0.411786 0.000000 0.312407
4 C 1 X 0.000000 0.000000 -0.000000 0.008234 0.000000
5 C 1 Y 0.165074 0.214588 -0.197556 0.000000 -0.088417
6 C 1 Z -0.064995 0.051321 -0.091149 0.000000 0.352479
7 C 1 X -0.000000 -0.000000 0.000000 -0.132547 0.000000
8 C 1 Y 0.338791 0.888130 0.535811 -0.000000 0.366465
9 C 1 Z 0.212149 0.380568 0.519631 -0.000000 -0.299677
10 C 1 XX -0.231839 -0.192673 -0.215176 0.000000 -0.249143
11 C 1 YY 0.035702 0.373543 0.147361 0.000000 0.434569
12 C 1 ZZ 0.196137 -0.180870 0.067815 -0.000000 -0.185426
13 C 1 XY 0.000000 0.000000 -0.000000 -0.237776 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.760241 -0.000000
15 C 1 YZ -0.324011 0.472046 -0.212529 0.000000 0.397316
16 C 2 S -0.071633 -0.156783 0.414421 -0.000000 -0.009849
17 C 2 S -0.150446 -0.343061 0.936033 -0.000000 -0.000879
18 C 2 S -0.681847 -0.173421 -0.411786 0.000000 0.312407
19 C 2 X -0.000000 -0.000000 0.000000 0.008234 -0.000000
20 C 2 Y -0.165074 0.214588 0.197556 -0.000000 0.088417
21 C 2 Z -0.064995 -0.051321 -0.091149 0.000000 0.352479
22 C 2 X 0.000000 0.000000 -0.000000 -0.132547 0.000000
23 C 2 Y -0.338791 0.888130 -0.535811 -0.000000 -0.366465
24 C 2 Z 0.212149 -0.380568 0.519631 -0.000000 -0.299677
25 C 2 XX -0.231839 0.192673 -0.215176 0.000000 -0.249143
26 C 2 YY 0.035702 -0.373543 0.147361 0.000000 0.434569
27 C 2 ZZ 0.196137 0.180870 0.067815 -0.000000 -0.185426
28 C 2 XY 0.000000 0.000000 0.000000 0.237776 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.760241 0.000000
30 C 2 YZ 0.324011 0.472046 0.212529 -0.000000 -0.397316
31 C 3 S -0.234064 0.043186 0.098410 -0.000000 0.018701
32 C 3 S -0.515566 0.098813 0.191266 -0.000000 0.037243
33 C 3 S 0.118449 0.170060 0.161142 -0.000000 -0.159678
34 C 3 X 0.000000 -0.000000 0.000000 0.070171 0.000000
35 C 3 Y 0.117452 0.277010 -0.003412 0.000000 -0.220581
36 C 3 Z 0.172824 -0.080335 0.087808 0.000000 0.048857
37 C 3 X 0.000000 0.000000 0.000000 0.280849 -0.000000
38 C 3 Y -0.835813 0.206856 -0.244293 0.000000 0.022416
39 C 3 Z 0.657568 -0.683649 -0.157960 0.000000 0.450240
40 C 3 XX 0.123930 -0.136239 0.318803 -0.000000 0.162358
41 C 3 YY 0.148571 -0.086367 -0.029615 -0.000000 -0.288412
42 C 3 ZZ -0.272502 0.222605 -0.289187 0.000000 0.126054
43 C 3 XY 0.000000 0.000000 -0.000000 0.228946 -0.000000
44 C 3 XZ 0.000000 0.000000 0.000000 0.465185 -0.000000
45 C 3 YZ 0.349041 -0.359041 -0.303537 0.000000 0.431388
46 C 4 S -0.234064 -0.043186 0.098410 -0.000000 0.018701
47 C 4 S -0.515566 -0.098813 0.191266 -0.000000 0.037243
48 C 4 S 0.118449 -0.170060 0.161142 -0.000000 -0.159678
49 C 4 X 0.000000 0.000000 0.000000 0.070171 -0.000000
50 C 4 Y -0.117452 0.277010 0.003412 -0.000000 0.220581
51 C 4 Z 0.172824 0.080335 0.087808 -0.000000 0.048857
52 C 4 X 0.000000 -0.000000 -0.000000 0.280849 0.000000
53 C 4 Y 0.835813 0.206856 0.244293 -0.000000 -0.022416
54 C 4 Z 0.657568 0.683649 -0.157960 0.000000 0.450240
55 C 4 XX 0.123930 0.136239 0.318803 -0.000000 0.162358
56 C 4 YY 0.148571 0.086367 -0.029615 0.000000 -0.288412
57 C 4 ZZ -0.272502 -0.222605 -0.289187 0.000000 0.126054
58 C 4 XY -0.000000 0.000000 -0.000000 -0.228946 0.000000
59 C 4 XZ 0.000000 -0.000000 0.000000 0.465185 0.000000
60 C 4 YZ -0.349041 -0.359041 0.303537 -0.000000 -0.431388
61 N 5 S -0.360956 -0.000000 -0.009090 0.000000 0.161372
62 N 5 S -0.762208 -0.000000 -0.066268 0.000000 0.356948
63 N 5 S 1.076206 -0.000000 -0.047590 -0.000000 0.165775
64 N 5 X -0.000000 0.000000 0.000000 0.020425 0.000000
65 N 5 Y 0.000000 0.278349 0.000000 -0.000000 0.000000
66 N 5 Z 0.291832 0.000000 0.053229 0.000000 0.132892
67 N 5 X -0.000000 -0.000000 -0.000000 -0.496241 -0.000000
68 N 5 Y 0.000000 -0.247934 -0.000000 -0.000000 -0.000000
69 N 5 Z -0.496889 -0.000000 0.030639 0.000000 1.125448
70 N 5 XX -0.195878 -0.000000 0.515400 -0.000000 -0.002500
71 N 5 YY -0.131778 0.000000 -0.691989 0.000000 -0.192729
72 N 5 ZZ 0.327656 -0.000000 0.176589 -0.000000 0.195229
73 N 5 XY 0.000000 0.000000 -0.000000 0.000000 0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 0.400072 0.000000
75 N 5 YZ -0.000000 -0.027982 -0.000000 -0.000000 0.000000
76 H 6 S -0.208752 -0.000000 -0.016842 -0.000000 -1.109456
77 H 6 S 0.065358 0.000000 -0.171740 0.000000 0.330115
78 H 6 X 0.000000 0.000000 0.000000 0.005130 -0.000000
79 H 6 Y 0.000000 0.024523 0.000000 -0.000000 0.000000
80 H 6 Z 0.033573 0.000000 -0.028183 0.000000 0.338807
81 H 7 S 0.044835 -1.120850 -0.460404 0.000000 -0.632548
82 H 7 S -0.008971 0.063583 0.152044 0.000000 -0.019339
83 H 7 X 0.000000 0.000000 0.000000 0.021873 -0.000000
84 H 7 Y -0.023304 0.234649 0.155996 -0.000000 0.108334
85 H 7 Z 0.032960 0.083256 0.032067 0.000000 0.041717
86 H 8 S 0.044835 1.120850 -0.460404 -0.000000 -0.632548
87 H 8 S -0.008971 -0.063583 0.152044 -0.000000 -0.019339
88 H 8 X 0.000000 -0.000000 0.000000 0.021873 -0.000000
89 H 8 Y 0.023304 0.234649 -0.155996 -0.000000 -0.108334
90 H 8 Z 0.032960 -0.083256 0.032067 0.000000 0.041717
91 H 9 S 0.939867 -0.802070 -0.035516 0.000000 0.547054
92 H 9 S 0.010001 0.056929 -0.011077 0.000000 -0.073479
93 H 9 X 0.000000 0.000000 0.000000 -0.014395 -0.000000
94 H 9 Y -0.114244 0.158731 0.014230 0.000000 0.005691
95 H 9 Z 0.170227 -0.097416 0.009750 0.000000 0.140010
96 H 10 S 0.939867 0.802070 -0.035516 -0.000000 0.547054
97 H 10 S 0.010001 -0.056929 -0.011077 -0.000000 -0.073479
98 H 10 X -0.000000 0.000000 0.000000 -0.014395 -0.000000
99 H 10 Y 0.114244 0.158731 -0.014230 -0.000000 -0.005691
100 H 10 Z 0.170227 0.097416 0.009750 -0.000000 0.140010
61 62 63 64 65
0.0015 0.0014 0.0014 0.0013 0.0011
A A A A A
1 C 1 S 0.236384 -0.040841 0.155685 -0.062582 0.548213
2 C 1 S 0.547469 -0.097901 0.294708 -0.177632 1.130097
3 C 1 S -0.771247 0.448901 -0.215192 -0.029686 -0.454087
4 C 1 X -0.000000 0.000000 -0.000000 -0.000000 -0.000000
5 C 1 Y -0.302403 -0.246881 0.002644 0.181655 -0.102621
6 C 1 Z 0.286386 0.442353 -0.021195 -0.355118 -0.094778
7 C 1 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000
8 C 1 Y 0.746565 -0.249649 0.349888 -0.210049 0.182359
9 C 1 Z -0.002201 -0.289243 0.193120 0.389723 0.367264
10 C 1 XX -0.288748 0.380835 0.321561 0.217009 0.334294
11 C 1 YY -0.216467 -0.142341 0.238028 0.084732 -0.248284
12 C 1 ZZ 0.505214 -0.238494 -0.559588 -0.301741 -0.086010
13 C 1 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 -0.000000 0.000000
15 C 1 YZ 0.006686 0.143947 0.330344 0.054969 -0.155169
16 C 2 S -0.236384 0.040841 0.155685 -0.062582 -0.548213
17 C 2 S -0.547469 0.097901 0.294708 -0.177632 -1.130097
18 C 2 S 0.771247 -0.448901 -0.215192 -0.029686 0.454087
19 C 2 X 0.000000 0.000000 0.000000 -0.000000 0.000000
20 C 2 Y -0.302403 -0.246881 -0.002644 -0.181655 -0.102621
21 C 2 Z -0.286386 -0.442353 -0.021195 -0.355118 0.094778
22 C 2 X -0.000000 -0.000000 -0.000000 0.000000 -0.000000
23 C 2 Y 0.746565 -0.249649 -0.349888 0.210049 0.182359
24 C 2 Z 0.002201 0.289243 0.193120 0.389723 -0.367264
25 C 2 XX 0.288748 -0.380835 0.321561 0.217009 -0.334294
26 C 2 YY 0.216467 0.142341 0.238028 0.084732 0.248284
27 C 2 ZZ -0.505214 0.238494 -0.559588 -0.301741 0.086010
28 C 2 XY -0.000000 -0.000000 0.000000 0.000000 -0.000000
29 C 2 XZ 0.000000 0.000000 -0.000000 -0.000000 -0.000000
30 C 2 YZ 0.006686 0.143947 -0.330344 -0.054969 -0.155169
31 C 3 S -0.349534 0.157070 -0.153395 0.454774 0.354743
32 C 3 S -0.764301 0.383949 -0.310536 0.942605 0.708123
33 C 3 S 1.393519 -0.610101 0.372024 -0.564697 -1.038728
34 C 3 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000
35 C 3 Y -0.054894 -0.117526 0.424452 -0.088568 0.174361
36 C 3 Z -0.177037 0.002428 0.329131 0.106599 0.125773
37 C 3 X -0.000000 0.000000 -0.000000 0.000000 -0.000000
38 C 3 Y -0.435747 0.442723 -0.662331 0.436473 -0.002804
39 C 3 Z 1.108711 -0.391830 -0.095731 -0.281995 -0.854068
40 C 3 XX 0.283783 -0.626947 -0.216407 0.305626 0.323930
41 C 3 YY -0.319050 0.366815 0.366462 -0.182967 -0.031269
42 C 3 ZZ 0.035267 0.260131 -0.150055 -0.122658 -0.292661
43 C 3 XY -0.000000 -0.000000 0.000000 -0.000000 0.000000
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ -0.215452 0.372861 0.131229 0.040671 -0.102232
46 C 4 S 0.349534 -0.157070 -0.153395 0.454774 -0.354743
47 C 4 S 0.764301 -0.383949 -0.310536 0.942605 -0.708123
48 C 4 S -1.393519 0.610101 0.372024 -0.564697 1.038728
49 C 4 X -0.000000 -0.000000 -0.000000 0.000000 -0.000000
50 C 4 Y -0.054894 -0.117526 -0.424452 0.088568 0.174361
51 C 4 Z 0.177037 -0.002428 0.329131 0.106599 -0.125773
52 C 4 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
53 C 4 Y -0.435747 0.442723 0.662331 -0.436473 -0.002804
54 C 4 Z -1.108711 0.391830 -0.095731 -0.281995 0.854068
55 C 4 XX -0.283783 0.626947 -0.216407 0.305626 -0.323930
56 C 4 YY 0.319050 -0.366815 0.366462 -0.182967 0.031269
57 C 4 ZZ -0.035267 -0.260131 -0.150055 -0.122658 0.292661
58 C 4 XY -0.000000 -0.000000 0.000000 -0.000000 0.000000
59 C 4 XZ 0.000000 0.000000 -0.000000 -0.000000 -0.000000
60 C 4 YZ -0.215452 0.372861 -0.131229 -0.040671 -0.102232
61 N 5 S -0.000000 -0.000000 0.218730 -0.379853 -0.000000
62 N 5 S -0.000000 -0.000000 0.491197 -0.739174 -0.000000
63 N 5 S -0.000000 -0.000000 0.066830 1.468711 0.000000
64 N 5 X -0.000000 -0.000000 -0.000000 0.000000 0.000000
65 N 5 Y 0.165427 0.312787 0.000000 -0.000000 0.168106
66 N 5 Z -0.000000 0.000000 -0.020377 -0.017929 0.000000
67 N 5 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000
68 N 5 Y -0.907088 -0.603900 -0.000000 0.000000 -0.649294
69 N 5 Z -0.000000 0.000000 0.570326 -0.018670 -0.000000
70 N 5 XX -0.000000 0.000000 -0.186827 -0.658640 -0.000000
71 N 5 YY 0.000000 -0.000000 0.329024 0.269082 0.000000
72 N 5 ZZ -0.000000 0.000000 -0.142197 0.389558 0.000000
73 N 5 XY -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
74 N 5 XZ 0.000000 -0.000000 -0.000000 -0.000000 0.000000
75 N 5 YZ 0.558529 0.418262 0.000000 -0.000000 0.279897
76 H 6 S 0.000000 0.000000 -0.489474 -0.582438 -0.000000
77 H 6 S -0.000000 -0.000000 0.150352 -0.259440 0.000000
78 H 6 X -0.000000 -0.000000 0.000000 0.000000 -0.000000
79 H 6 Y 0.046957 0.046019 0.000000 -0.000000 0.007574
80 H 6 Z -0.000000 -0.000000 0.190768 0.012917 0.000000
81 H 7 S -0.133867 0.264249 -0.298641 0.063904 0.045738
82 H 7 S -0.071203 -0.066420 -0.016083 -0.068411 0.190379
83 H 7 X -0.000000 0.000000 0.000000 0.000000 -0.000000
84 H 7 Y 0.054129 -0.059116 0.119027 -0.005916 0.221892
85 H 7 Z 0.007231 -0.032178 -0.065303 -0.135770 -0.106266
86 H 8 S 0.133867 -0.264249 -0.298641 0.063904 -0.045738
87 H 8 S 0.071203 0.066420 -0.016083 -0.068411 -0.190379
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
89 H 8 Y 0.054129 -0.059116 -0.119027 0.005916 0.221892
90 H 8 Z -0.007231 0.032178 -0.065303 -0.135770 0.106266
91 H 9 S 0.311715 -0.311810 0.126925 -0.083196 -0.070765
92 H 9 S -0.000877 0.006098 -0.071961 0.141842 0.077513
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 9 Y -0.094621 0.032662 0.172359 0.077145 0.198870
95 H 9 Z 0.073164 -0.091991 0.211638 -0.082030 -0.008870
96 H 10 S -0.311715 0.311810 0.126925 -0.083196 0.070765
97 H 10 S 0.000877 -0.006098 -0.071961 0.141842 -0.077513
98 H 10 X -0.000000 -0.000000 0.000000 0.000000 -0.000000
99 H 10 Y -0.094621 0.032662 -0.172359 -0.077145 0.198870
100 H 10 Z -0.073164 0.091991 0.211638 -0.082030 0.008870
66 67 68 69 70
0.0011 0.0010 0.0010 0.0010 0.0009
A A A A A
1 C 1 S 0.000000 0.079514 -0.000000 -0.000000 0.159604
2 C 1 S 0.000000 0.137079 -0.000000 -0.000000 0.339073
3 C 1 S -0.000000 0.574357 -0.000000 -0.000000 -0.688573
4 C 1 X -0.083384 0.000000 -0.058175 0.132506 -0.000000
5 C 1 Y 0.000000 -0.302544 0.000000 0.000000 -0.078641
6 C 1 Z 0.000000 0.023013 0.000000 0.000000 0.204875
7 C 1 X 0.068011 -0.000000 -0.070611 -1.153318 0.000000
8 C 1 Y -0.000000 -0.661759 0.000000 -0.000000 0.807493
9 C 1 Z -0.000000 -0.644842 0.000000 -0.000000 0.620138
10 C 1 XX 0.000000 0.191788 -0.000000 -0.000000 -0.081806
11 C 1 YY -0.000000 -0.132331 0.000000 0.000000 0.568954
12 C 1 ZZ 0.000000 -0.059457 0.000000 0.000000 -0.487147
13 C 1 XY -0.253259 0.000000 -0.204006 0.348785 -0.000000
14 C 1 XZ 0.575259 0.000000 -0.110538 -0.010701 0.000000
15 C 1 YZ -0.000000 -0.353368 0.000000 0.000000 0.212184
16 C 2 S 0.000000 0.079514 -0.000000 0.000000 -0.159604
17 C 2 S 0.000000 0.137079 -0.000000 0.000000 -0.339073
18 C 2 S -0.000000 0.574357 -0.000000 -0.000000 0.688573
19 C 2 X 0.083384 0.000000 -0.058175 0.132506 -0.000000
20 C 2 Y -0.000000 0.302544 -0.000000 0.000000 -0.078641
21 C 2 Z 0.000000 0.023013 -0.000000 0.000000 -0.204875
22 C 2 X -0.068011 -0.000000 -0.070611 -1.153318 0.000000
23 C 2 Y 0.000000 0.661759 -0.000000 -0.000000 0.807493
24 C 2 Z -0.000000 -0.644842 0.000000 0.000000 -0.620138
25 C 2 XX 0.000000 0.191788 -0.000000 -0.000000 0.081806
26 C 2 YY -0.000000 -0.132331 0.000000 -0.000000 -0.568954
27 C 2 ZZ -0.000000 -0.059457 0.000000 0.000000 0.487147
28 C 2 XY -0.253259 -0.000000 0.204006 -0.348785 0.000000
29 C 2 XZ -0.575259 0.000000 -0.110538 -0.010701 -0.000000
30 C 2 YZ 0.000000 0.353368 -0.000000 -0.000000 0.212184
31 C 3 S -0.000000 -0.033202 -0.000000 -0.000000 0.044723
32 C 3 S -0.000000 -0.060334 -0.000000 -0.000000 0.083449
33 C 3 S 0.000000 -0.348112 0.000000 0.000000 1.222503
34 C 3 X 0.044363 0.000000 -0.130273 -0.114814 0.000000
35 C 3 Y -0.000000 0.055901 -0.000000 -0.000000 -0.067132
36 C 3 Z 0.000000 0.072773 -0.000000 -0.000000 0.127168
37 C 3 X -0.332726 0.000000 -0.128613 0.624016 -0.000000
38 C 3 Y 0.000000 0.113522 -0.000000 -0.000000 -0.692570
39 C 3 Z -0.000000 -0.353178 0.000000 0.000000 1.028587
40 C 3 XX -0.000000 -0.126789 0.000000 -0.000000 0.186606
41 C 3 YY 0.000000 0.231771 -0.000000 -0.000000 0.248487
42 C 3 ZZ -0.000000 -0.104982 0.000000 0.000000 -0.435093
43 C 3 XY 0.746372 0.000000 -0.207817 0.124327 -0.000000
44 C 3 XZ 0.423565 -0.000000 0.250071 0.231607 -0.000000
45 C 3 YZ -0.000000 -0.228889 0.000000 0.000000 0.804013
46 C 4 S -0.000000 -0.033202 0.000000 -0.000000 -0.044723
47 C 4 S -0.000000 -0.060334 0.000000 -0.000000 -0.083449
48 C 4 S 0.000000 -0.348112 0.000000 -0.000000 -1.222503
49 C 4 X -0.044363 0.000000 -0.130273 -0.114814 0.000000
50 C 4 Y -0.000000 -0.055901 0.000000 0.000000 -0.067132
51 C 4 Z -0.000000 0.072773 -0.000000 -0.000000 -0.127168
52 C 4 X 0.332726 0.000000 -0.128613 0.624016 -0.000000
53 C 4 Y -0.000000 -0.113522 -0.000000 -0.000000 -0.692570
54 C 4 Z 0.000000 -0.353178 0.000000 0.000000 -1.028587
55 C 4 XX -0.000000 -0.126789 0.000000 -0.000000 -0.186606
56 C 4 YY 0.000000 0.231771 -0.000000 -0.000000 -0.248487
57 C 4 ZZ 0.000000 -0.104982 0.000000 0.000000 0.435093
58 C 4 XY 0.746372 -0.000000 0.207817 -0.124327 0.000000
59 C 4 XZ -0.423565 -0.000000 0.250071 0.231607 -0.000000
60 C 4 YZ 0.000000 0.228889 -0.000000 0.000000 0.804013
61 N 5 S 0.000000 0.170075 -0.000000 -0.000000 -0.000000
62 N 5 S 0.000000 0.367524 -0.000000 -0.000000 -0.000000
63 N 5 S 0.000000 -0.537150 0.000000 0.000000 0.000000
64 N 5 X -0.000000 -0.000000 -0.011670 -0.268954 0.000000
65 N 5 Y -0.000000 -0.000000 0.000000 -0.000000 0.132144
66 N 5 Z 0.000000 0.156095 -0.000000 -0.000000 0.000000
67 N 5 X 0.000000 0.000000 -0.052000 1.168514 -0.000000
68 N 5 Y 0.000000 0.000000 0.000000 0.000000 -0.632357
69 N 5 Z 0.000000 1.623727 -0.000000 0.000000 0.000000
70 N 5 XX -0.000000 -0.228401 0.000000 0.000000 -0.000000
71 N 5 YY -0.000000 -0.443750 0.000000 0.000000 -0.000000
72 N 5 ZZ 0.000000 0.672152 -0.000000 -0.000000 0.000000
73 N 5 XY -0.576916 -0.000000 0.000000 0.000000 0.000000
74 N 5 XZ -0.000000 -0.000000 -0.005180 -0.541168 0.000000
75 N 5 YZ 0.000000 -0.000000 -0.000000 -0.000000 0.019909
76 H 6 S -0.000000 -1.498298 0.000000 0.000000 -0.000000
77 H 6 S 0.000000 0.408733 -0.000000 -0.000000 0.000000
78 H 6 X 0.000000 -0.000000 0.152586 0.245291 -0.000000
79 H 6 Y -0.000000 -0.000000 0.000000 0.000000 0.571089
80 H 6 Z 0.000000 0.456841 -0.000000 -0.000000 0.000000
81 H 7 S 0.000000 0.595505 -0.000000 -0.000000 -0.637504
82 H 7 S 0.000000 0.002948 0.000000 0.000000 -0.100017
83 H 7 X 0.045408 -0.000000 0.442516 0.242489 -0.000000
84 H 7 Y 0.000000 -0.276980 0.000000 0.000000 -0.001867
85 H 7 Z 0.000000 0.178534 -0.000000 0.000000 0.379566
86 H 8 S 0.000000 0.595505 -0.000000 0.000000 0.637504
87 H 8 S 0.000000 0.002948 0.000000 0.000000 0.100017
88 H 8 X -0.045408 -0.000000 0.442516 0.242489 -0.000000
89 H 8 Y -0.000000 0.276980 -0.000000 -0.000000 -0.001867
90 H 8 Z 0.000000 0.178534 -0.000000 -0.000000 -0.379566
91 H 9 S -0.000000 -0.193115 0.000000 0.000000 0.880254
92 H 9 S -0.000000 -0.134309 0.000000 0.000000 0.105080
93 H 9 X 0.070568 -0.000000 0.675975 -0.185455 0.000000
94 H 9 Y -0.000000 -0.342438 0.000000 0.000000 -0.225935
95 H 9 Z 0.000000 -0.276995 0.000000 0.000000 0.026984
96 H 10 S -0.000000 -0.193115 0.000000 -0.000000 -0.880254
97 H 10 S -0.000000 -0.134309 0.000000 0.000000 -0.105080
98 H 10 X -0.070568 -0.000000 0.675975 -0.185455 0.000000
99 H 10 Y 0.000000 0.342438 -0.000000 -0.000000 -0.225935
100 H 10 Z -0.000000 -0.276995 0.000000 0.000000 -0.026984
71 72 73 74 75
0.0009 0.0008 0.0007 0.0007 0.0006
A A A A A
1 C 1 S -0.000000 -0.000000 0.008511 0.000000 -0.251177
2 C 1 S -0.000000 -0.000000 -0.000379 -0.000000 -0.482006
3 C 1 S 0.000000 0.000000 0.188930 0.000000 0.964862
4 C 1 X -0.083341 0.144152 -0.000000 0.046026 -0.000000
5 C 1 Y 0.000000 -0.000000 -0.201216 -0.000000 -0.099968
6 C 1 Z 0.000000 -0.000000 0.114294 -0.000000 0.036347
7 C 1 X -0.260709 -1.000564 0.000000 -0.401141 0.000000
8 C 1 Y -0.000000 0.000000 -0.259853 0.000000 -0.118944
9 C 1 Z -0.000000 0.000000 -0.526214 -0.000000 -0.364656
10 C 1 XX -0.000000 0.000000 0.118127 0.000000 -0.227444
11 C 1 YY 0.000000 -0.000000 -0.459364 -0.000000 0.154439
12 C 1 ZZ 0.000000 -0.000000 0.341237 0.000000 0.073005
13 C 1 XY -0.331716 0.189510 -0.000000 0.536270 -0.000000
14 C 1 XZ -0.167234 0.464950 -0.000000 0.117278 -0.000000
15 C 1 YZ 0.000000 -0.000000 -0.071638 -0.000000 0.553560
16 C 2 S 0.000000 -0.000000 0.008511 -0.000000 0.251177
17 C 2 S 0.000000 -0.000000 -0.000379 -0.000000 0.482006
18 C 2 S -0.000000 0.000000 0.188930 0.000000 -0.964862
19 C 2 X 0.083341 -0.144152 -0.000000 0.046026 -0.000000
20 C 2 Y -0.000000 -0.000000 0.201216 0.000000 -0.099968
21 C 2 Z 0.000000 0.000000 0.114294 0.000000 -0.036347
22 C 2 X 0.260709 1.000564 0.000000 -0.401141 0.000000
23 C 2 Y -0.000000 0.000000 0.259853 0.000000 -0.118944
24 C 2 Z 0.000000 -0.000000 -0.526214 -0.000000 0.364656
25 C 2 XX 0.000000 -0.000000 0.118127 0.000000 0.227444
26 C 2 YY 0.000000 0.000000 -0.459364 -0.000000 -0.154439
27 C 2 ZZ -0.000000 -0.000000 0.341237 0.000000 -0.073005
28 C 2 XY -0.331716 0.189510 0.000000 -0.536270 0.000000
29 C 2 XZ 0.167234 -0.464950 -0.000000 0.117278 -0.000000
30 C 2 YZ 0.000000 -0.000000 0.071638 -0.000000 0.553560
31 C 3 S -0.000000 0.000000 -0.252129 -0.000000 0.111573
32 C 3 S -0.000000 0.000000 -0.511134 -0.000000 0.196139
33 C 3 S -0.000000 -0.000000 0.101879 0.000000 -1.880640
34 C 3 X -0.112386 -0.213673 0.000000 -0.063415 -0.000000
35 C 3 Y 0.000000 -0.000000 -0.190004 -0.000000 0.210786
36 C 3 Z -0.000000 0.000000 0.050345 0.000000 -0.423013
37 C 3 X 0.117835 1.649603 -0.000000 0.134278 0.000000
38 C 3 Y 0.000000 0.000000 -0.097826 -0.000000 -0.080066
39 C 3 Z -0.000000 -0.000000 -0.123781 -0.000000 0.357134
40 C 3 XX 0.000000 0.000000 -0.137467 -0.000000 0.270245
41 C 3 YY -0.000000 -0.000000 -0.083769 0.000000 -0.177566
42 C 3 ZZ 0.000000 0.000000 0.221236 -0.000000 -0.092678
43 C 3 XY -0.277283 -0.178235 0.000000 -0.113989 -0.000000
44 C 3 XZ 0.228352 0.417153 -0.000000 0.365781 -0.000000
45 C 3 YZ 0.000000 0.000000 -0.104303 -0.000000 0.762032
46 C 4 S 0.000000 0.000000 -0.252129 -0.000000 -0.111573
47 C 4 S 0.000000 0.000000 -0.511134 -0.000000 -0.196139
48 C 4 S 0.000000 0.000000 0.101879 -0.000000 1.880640
49 C 4 X 0.112386 0.213673 0.000000 -0.063415 0.000000
50 C 4 Y 0.000000 0.000000 0.190004 -0.000000 0.210786
51 C 4 Z 0.000000 -0.000000 0.050345 -0.000000 0.423013
52 C 4 X -0.117835 -1.649603 -0.000000 0.134278 -0.000000
53 C 4 Y -0.000000 0.000000 0.097826 0.000000 -0.080066
54 C 4 Z 0.000000 0.000000 -0.123781 -0.000000 -0.357134
55 C 4 XX 0.000000 -0.000000 -0.137467 -0.000000 -0.270245
56 C 4 YY 0.000000 0.000000 -0.083769 -0.000000 0.177566
57 C 4 ZZ -0.000000 -0.000000 0.221236 0.000000 0.092678
58 C 4 XY -0.277283 -0.178235 -0.000000 0.113989 -0.000000
59 C 4 XZ -0.228352 -0.417153 -0.000000 0.365781 -0.000000
60 C 4 YZ -0.000000 0.000000 0.104303 -0.000000 0.762032
61 N 5 S -0.000000 -0.000000 -0.162294 -0.000000 0.000000
62 N 5 S -0.000000 -0.000000 -0.345316 -0.000000 0.000000
63 N 5 S 0.000000 0.000000 0.658559 -0.000000 0.000000
64 N 5 X -0.000000 -0.000000 0.000000 -0.054529 0.000000
65 N 5 Y -0.000000 0.000000 0.000000 -0.000000 0.102803
66 N 5 Z 0.000000 0.000000 -0.644369 -0.000000 0.000000
67 N 5 X 0.000000 0.000000 -0.000000 0.891200 -0.000000
68 N 5 Y 0.000000 -0.000000 -0.000000 0.000000 0.289427
69 N 5 Z -0.000000 -0.000000 1.505916 0.000000 0.000000
70 N 5 XX -0.000000 -0.000000 -0.044601 0.000000 -0.000000
71 N 5 YY 0.000000 -0.000000 -0.402913 -0.000000 -0.000000
72 N 5 ZZ 0.000000 0.000000 0.447514 0.000000 0.000000
73 N 5 XY 0.046279 0.038564 0.000000 -0.000000 0.000000
74 N 5 XZ -0.000000 -0.000000 -0.000000 0.074181 0.000000
75 N 5 YZ -0.000000 0.000000 0.000000 0.000000 0.001766
76 H 6 S -0.000000 -0.000000 -0.689641 -0.000000 -0.000000
77 H 6 S 0.000000 0.000000 -0.458433 -0.000000 0.000000
78 H 6 X 0.000000 0.000000 0.000000 -0.722084 0.000000
79 H 6 Y -0.000000 -0.000000 -0.000000 0.000000 -0.288694
80 H 6 Z 0.000000 0.000000 -0.428699 -0.000000 0.000000
81 H 7 S -0.000000 0.000000 0.484538 0.000000 -0.381467
82 H 7 S 0.000000 -0.000000 -0.016409 -0.000000 0.122961
83 H 7 X 0.678289 0.010683 0.000000 -0.417907 0.000000
84 H 7 Y 0.000000 -0.000000 -0.036609 -0.000000 0.062760
85 H 7 Z -0.000000 -0.000000 -0.309315 -0.000000 -0.364191
86 H 8 S -0.000000 0.000000 0.484538 0.000000 0.381467
87 H 8 S 0.000000 0.000000 -0.016409 -0.000000 -0.122961
88 H 8 X -0.678289 -0.010683 0.000000 -0.417907 0.000000
89 H 8 Y -0.000000 -0.000000 0.036609 0.000000 0.062760
90 H 8 Z 0.000000 0.000000 -0.309315 -0.000000 0.364191
91 H 9 S -0.000000 -0.000000 -0.003240 -0.000000 0.702369
92 H 9 S 0.000000 -0.000000 -0.157680 -0.000000 0.181455
93 H 9 X 0.451031 -0.193339 -0.000000 0.363259 -0.000000
94 H 9 Y 0.000000 -0.000000 0.038115 -0.000000 0.278398
95 H 9 Z 0.000000 0.000000 0.329156 0.000000 0.005039
96 H 10 S 0.000000 0.000000 -0.003240 0.000000 -0.702369
97 H 10 S -0.000000 -0.000000 -0.157680 -0.000000 -0.181455
98 H 10 X -0.451031 0.193339 -0.000000 0.363259 -0.000000
99 H 10 Y 0.000000 0.000000 -0.038115 -0.000000 0.278398
100 H 10 Z -0.000000 -0.000000 0.329156 0.000000 -0.005039
76 77 78 79 80
0.0006 0.0006 0.0005 0.0005 0.0005
A A A A A
1 C 1 S -0.137305 0.246081 -0.000000 0.027001 0.000000
2 C 1 S -0.270529 0.511444 -0.000000 0.056306 0.000000
3 C 1 S 1.472076 -0.739186 0.000000 1.908164 -0.000000
4 C 1 X -0.000000 -0.000000 -0.039636 0.000000 0.056580
5 C 1 Y -0.471500 0.204982 -0.000000 -0.593412 0.000000
6 C 1 Z -0.218056 0.207311 -0.000000 -0.328629 0.000000
7 C 1 X 0.000000 0.000000 0.409233 -0.000000 -0.186905
8 C 1 Y 0.513243 -0.140639 0.000000 0.739211 0.000000
9 C 1 Z -0.024593 -0.432151 0.000000 0.350135 0.000000
10 C 1 XX -0.188429 -0.000812 0.000000 -0.058369 0.000000
11 C 1 YY 0.190842 -0.265347 0.000000 0.167767 -0.000000
12 C 1 ZZ -0.002413 0.266160 -0.000000 -0.109398 -0.000000
13 C 1 XY 0.000000 -0.000000 0.336076 0.000000 -0.438993
14 C 1 XZ -0.000000 -0.000000 0.250631 -0.000000 -0.224155
15 C 1 YZ 0.436022 0.183704 0.000000 -0.082301 -0.000000
16 C 2 S -0.137305 0.246081 -0.000000 -0.027001 0.000000
17 C 2 S -0.270529 0.511444 -0.000000 -0.056306 0.000000
18 C 2 S 1.472076 -0.739186 0.000000 -1.908164 -0.000000
19 C 2 X 0.000000 0.000000 -0.039636 0.000000 -0.056580
20 C 2 Y 0.471500 -0.204982 0.000000 -0.593412 -0.000000
21 C 2 Z -0.218056 0.207311 -0.000000 0.328629 0.000000
22 C 2 X -0.000000 -0.000000 0.409233 -0.000000 0.186905
23 C 2 Y -0.513243 0.140639 -0.000000 0.739211 0.000000
24 C 2 Z -0.024593 -0.432151 -0.000000 -0.350135 -0.000000
25 C 2 XX -0.188429 -0.000812 -0.000000 0.058369 0.000000
26 C 2 YY 0.190842 -0.265347 0.000000 -0.167767 -0.000000
27 C 2 ZZ -0.002413 0.266160 -0.000000 0.109398 -0.000000
28 C 2 XY -0.000000 0.000000 -0.336076 0.000000 -0.438993
29 C 2 XZ 0.000000 0.000000 0.250631 -0.000000 0.224155
30 C 2 YZ -0.436022 -0.183704 -0.000000 -0.082301 0.000000
31 C 3 S -0.075389 0.046702 -0.000000 0.187373 0.000000
32 C 3 S -0.161914 0.146998 -0.000000 0.347300 0.000000
33 C 3 S -0.837369 -0.740351 0.000000 -0.758863 -0.000000
34 C 3 X 0.000000 0.000000 0.038313 0.000000 -0.093891
35 C 3 Y 0.278861 0.409160 -0.000000 -0.162284 0.000000
36 C 3 Z -0.213255 -0.606862 0.000000 0.203795 -0.000000
37 C 3 X -0.000000 -0.000000 -0.149694 -0.000000 0.282455
38 C 3 Y -0.696745 -0.757686 -0.000000 0.128281 -0.000000
39 C 3 Z 0.209353 0.852756 -0.000000 -1.620250 0.000000
40 C 3 XX 0.054935 -0.210889 0.000000 0.163441 -0.000000
41 C 3 YY 0.422661 0.163847 -0.000000 0.440695 -0.000000
42 C 3 ZZ -0.477596 0.047042 -0.000000 -0.604136 0.000000
43 C 3 XY -0.000000 0.000000 -0.098457 -0.000000 0.418943
44 C 3 XZ 0.000000 -0.000000 0.205283 0.000000 -0.580223
45 C 3 YZ 0.062805 -0.138739 0.000000 -0.122099 -0.000000
46 C 4 S -0.075389 0.046702 0.000000 -0.187373 0.000000
47 C 4 S -0.161914 0.146998 0.000000 -0.347300 0.000000
48 C 4 S -0.837369 -0.740351 -0.000000 0.758863 -0.000000
49 C 4 X -0.000000 -0.000000 0.038313 -0.000000 0.093891
50 C 4 Y -0.278861 -0.409160 0.000000 -0.162284 0.000000
51 C 4 Z -0.213255 -0.606862 0.000000 -0.203795 -0.000000
52 C 4 X 0.000000 0.000000 -0.149694 0.000000 -0.282455
53 C 4 Y 0.696745 0.757686 -0.000000 0.128281 0.000000
54 C 4 Z 0.209353 0.852756 -0.000000 1.620250 0.000000
55 C 4 XX 0.054935 -0.210889 0.000000 -0.163441 -0.000000
56 C 4 YY 0.422661 0.163847 0.000000 -0.440695 0.000000
57 C 4 ZZ -0.477596 0.047042 -0.000000 0.604136 0.000000
58 C 4 XY -0.000000 -0.000000 0.098457 -0.000000 0.418943
59 C 4 XZ 0.000000 0.000000 0.205283 -0.000000 0.580223
60 C 4 YZ -0.062805 0.138739 -0.000000 -0.122099 0.000000
61 N 5 S 0.058765 0.150456 -0.000000 0.000000 0.000000
62 N 5 S 0.073761 0.316516 -0.000000 0.000000 0.000000
63 N 5 S -0.565388 0.099054 0.000000 -0.000000 -0.000000
64 N 5 X -0.000000 0.000000 0.108808 -0.000000 -0.000000
65 N 5 Y 0.000000 0.000000 0.000000 0.025556 -0.000000
66 N 5 Z -0.414052 -0.168839 -0.000000 -0.000000 0.000000
67 N 5 X 0.000000 -0.000000 -0.689725 0.000000 0.000000
68 N 5 Y -0.000000 0.000000 0.000000 -0.537200 -0.000000
69 N 5 Z 0.683083 0.892605 0.000000 0.000000 0.000000
70 N 5 XX 0.245357 -0.022892 -0.000000 0.000000 0.000000
71 N 5 YY 0.222467 -0.221450 0.000000 0.000000 -0.000000
72 N 5 ZZ -0.467824 0.244342 -0.000000 -0.000000 0.000000
73 N 5 XY 0.000000 0.000000 -0.000000 0.000000 -0.057407
74 N 5 XZ -0.000000 0.000000 -0.597840 0.000000 0.000000
75 N 5 YZ -0.000000 0.000000 -0.000000 0.591393 0.000000
76 H 6 S 0.479797 -0.603262 0.000000 0.000000 -0.000000
77 H 6 S -0.614448 0.091556 -0.000000 -0.000000 0.000000
78 H 6 X -0.000000 0.000000 0.896905 -0.000000 -0.000000
79 H 6 Y 0.000000 -0.000000 0.000000 -0.561000 0.000000
80 H 6 Z -0.450171 0.099996 -0.000000 -0.000000 0.000000
81 H 7 S -0.392560 -0.004622 -0.000000 -0.183368 0.000000
82 H 7 S -0.340796 0.344046 -0.000000 -0.718234 -0.000000
83 H 7 X -0.000000 0.000000 -0.516567 0.000000 0.484732
84 H 7 Y -0.228722 0.409875 -0.000000 -0.321588 0.000000
85 H 7 Z -0.230574 -0.130087 -0.000000 -0.053470 0.000000
86 H 8 S -0.392560 -0.004622 -0.000000 0.183368 0.000000
87 H 8 S -0.340796 0.344046 -0.000000 0.718234 0.000000
88 H 8 X -0.000000 0.000000 -0.516567 0.000000 -0.484732
89 H 8 Y 0.228722 -0.409875 0.000000 -0.321588 -0.000000
90 H 8 Z -0.230574 -0.130087 -0.000000 0.053470 0.000000
91 H 9 S 0.285061 -0.228117 0.000000 -0.003379 -0.000000
92 H 9 S 0.329687 0.947945 -0.000000 -0.634535 0.000000
93 H 9 X 0.000000 -0.000000 0.239084 0.000000 -0.694418
94 H 9 Y -0.263534 0.277263 -0.000000 -0.312455 0.000000
95 H 9 Z -0.283908 -0.478412 0.000000 -0.130817 -0.000000
96 H 10 S 0.285061 -0.228117 0.000000 0.003379 -0.000000
97 H 10 S 0.329687 0.947945 -0.000000 0.634535 0.000000
98 H 10 X 0.000000 -0.000000 0.239084 -0.000000 0.694418
99 H 10 Y 0.263534 -0.277263 0.000000 -0.312455 -0.000000
100 H 10 Z -0.283908 -0.478412 -0.000000 0.130817 -0.000000
81 82 83 84 85
0.0004 0.0004 0.0003 0.0003 0.0003
A A A A A
1 C 1 S 0.068600 0.165128 0.272804 -0.087704 -0.110009
2 C 1 S 0.036918 0.327665 0.580374 -0.214368 -0.230281
3 C 1 S -0.666467 -0.471380 -0.396849 0.077691 0.384756
4 C 1 X 0.000000 -0.000000 -0.000000 0.000000 -0.000000
5 C 1 Y -0.419549 0.083524 0.475994 -0.274746 -0.187481
6 C 1 Z -0.226516 0.312349 -0.008346 -0.215739 0.266133
7 C 1 X 0.000000 0.000000 0.000000 -0.000000 0.000000
8 C 1 Y 1.846091 -0.203266 -0.733230 0.962167 0.045234
9 C 1 Z 1.016727 -0.024191 -0.879819 0.270621 0.849147
10 C 1 XX 0.416121 0.058991 -0.100652 0.065031 0.088950
11 C 1 YY -0.598141 0.651371 0.247085 -0.492399 0.316625
12 C 1 ZZ 0.182019 -0.710361 -0.146433 0.427368 -0.405575
13 C 1 XY -0.000000 0.000000 -0.000000 0.000000 0.000000
14 C 1 XZ -0.000000 0.000000 -0.000000 -0.000000 0.000000
15 C 1 YZ 0.092356 -0.302425 0.849192 -0.433140 -0.801271
16 C 2 S -0.068600 0.165128 0.272804 0.087704 0.110009
17 C 2 S -0.036918 0.327665 0.580374 0.214368 0.230281
18 C 2 S 0.666467 -0.471380 -0.396849 -0.077691 -0.384756
19 C 2 X -0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y -0.419549 -0.083524 -0.475994 -0.274746 -0.187481
21 C 2 Z 0.226516 0.312349 -0.008346 0.215739 -0.266133
22 C 2 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000
23 C 2 Y 1.846091 0.203266 0.733230 0.962167 0.045234
24 C 2 Z -1.016727 -0.024191 -0.879819 -0.270621 -0.849147
25 C 2 XX -0.416121 0.058991 -0.100652 -0.065031 -0.088950
26 C 2 YY 0.598141 0.651371 0.247085 0.492399 -0.316625
27 C 2 ZZ -0.182019 -0.710361 -0.146433 -0.427368 0.405575
28 C 2 XY -0.000000 -0.000000 -0.000000 -0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 -0.000000
30 C 2 YZ 0.092356 0.302425 -0.849192 -0.433140 -0.801271
31 C 3 S -0.086211 0.097705 -0.155166 0.297031 0.147553
32 C 3 S -0.221098 0.235231 -0.369264 0.641632 0.257969
33 C 3 S 0.541409 0.291615 -0.275425 -0.254227 -1.435017
34 C 3 X -0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y -0.122186 0.202190 -0.171169 0.266346 0.416764
36 C 3 Z 0.318378 0.114232 0.174185 -0.435033 0.319863
37 C 3 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
38 C 3 Y 0.675209 -0.181706 0.744812 -0.753917 1.453377
39 C 3 Z -0.635309 0.661070 -0.786771 1.520400 -0.083984
40 C 3 XX 0.207097 -0.218776 0.236995 -0.076675 0.136212
41 C 3 YY -0.274711 -0.134394 0.332218 -0.088972 -1.002459
42 C 3 ZZ 0.067614 0.353169 -0.569212 0.165647 0.866246
43 C 3 XY 0.000000 -0.000000 -0.000000 0.000000 -0.000000
44 C 3 XZ -0.000000 0.000000 -0.000000 -0.000000 0.000000
45 C 3 YZ 0.221229 0.099130 0.278767 -1.066403 0.195976
46 C 4 S 0.086211 0.097705 -0.155166 -0.297031 -0.147553
47 C 4 S 0.221098 0.235231 -0.369264 -0.641632 -0.257969
48 C 4 S -0.541409 0.291615 -0.275425 0.254227 1.435017
49 C 4 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000
50 C 4 Y -0.122186 -0.202190 0.171169 0.266346 0.416764
51 C 4 Z -0.318378 0.114232 0.174185 0.435033 -0.319863
52 C 4 X -0.000000 -0.000000 0.000000 0.000000 0.000000
53 C 4 Y 0.675209 0.181706 -0.744812 -0.753917 1.453377
54 C 4 Z 0.635309 0.661070 -0.786771 -1.520400 0.083984
55 C 4 XX -0.207097 -0.218776 0.236995 0.076675 -0.136212
56 C 4 YY 0.274711 -0.134394 0.332218 0.088972 1.002459
57 C 4 ZZ -0.067614 0.353169 -0.569212 -0.165647 -0.866246
58 C 4 XY 0.000000 -0.000000 -0.000000 0.000000 -0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 -0.000000
60 C 4 YZ 0.221229 -0.099130 -0.278767 -1.066403 0.195976
61 N 5 S 0.000000 -0.155485 -0.197949 -0.000000 -0.000000
62 N 5 S 0.000000 -0.386252 -0.362182 -0.000000 -0.000000
63 N 5 S -0.000000 -0.471080 1.445576 0.000000 0.000000
64 N 5 X 0.000000 0.000000 0.000000 -0.000000 -0.000000
65 N 5 Y 0.269590 0.000000 -0.000000 0.002025 -0.215231
66 N 5 Z 0.000000 -0.421779 -0.184710 0.000000 0.000000
67 N 5 X -0.000000 0.000000 -0.000000 0.000000 -0.000000
68 N 5 Y -0.304898 -0.000000 0.000000 -0.750066 -0.867964
69 N 5 Z -0.000000 1.712117 -0.158259 -0.000000 -0.000000
70 N 5 XX -0.000000 0.255087 -0.190021 -0.000000 -0.000000
71 N 5 YY -0.000000 0.310218 0.502844 0.000000 0.000000
72 N 5 ZZ 0.000000 -0.565305 -0.312823 0.000000 0.000000
73 N 5 XY 0.000000 0.000000 -0.000000 0.000000 -0.000000
74 N 5 XZ -0.000000 0.000000 0.000000 0.000000 -0.000000
75 N 5 YZ -0.600062 -0.000000 -0.000000 -0.228448 0.529177
76 H 6 S -0.000000 0.037894 0.080993 -0.000000 0.000000
77 H 6 S 0.000000 -0.693284 -0.098369 0.000000 0.000000
78 H 6 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000
79 H 6 Y 0.535057 0.000000 -0.000000 0.490786 -0.214083
80 H 6 Z 0.000000 -0.663741 -0.186955 0.000000 0.000000
81 H 7 S 0.178666 -0.174869 -0.487304 0.371900 0.171848
82 H 7 S -1.109730 0.242786 0.846324 -0.768041 -0.426711
83 H 7 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
84 H 7 Y -0.322445 -0.020762 0.581236 -0.411368 -0.353059
85 H 7 Z -0.461028 0.649672 0.163727 -0.021306 0.346177
86 H 8 S -0.178666 -0.174869 -0.487304 -0.371900 -0.171848
87 H 8 S 1.109730 0.242786 0.846324 0.768041 0.426711
88 H 8 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000
89 H 8 Y -0.322445 0.020762 -0.581236 -0.411368 -0.353059
90 H 8 Z 0.461028 0.649672 0.163727 0.021306 -0.346177
91 H 9 S 0.109605 -0.036145 0.290417 -0.544024 -0.049292
92 H 9 S -0.594536 0.298747 -0.666492 1.218390 -0.276560
93 H 9 X -0.000000 0.000000 -0.000000 -0.000000 0.000000
94 H 9 Y -0.068940 0.167835 -0.615473 0.241084 0.434889
95 H 9 Z 0.414611 -0.104545 0.071227 -0.649574 0.302738
96 H 10 S -0.109605 -0.036145 0.290417 0.544024 0.049292
97 H 10 S 0.594536 0.298747 -0.666492 -1.218390 0.276560
98 H 10 X 0.000000 0.000000 -0.000000 0.000000 -0.000000
99 H 10 Y -0.068940 -0.167835 0.615473 0.241084 0.434889
100 H 10 Z -0.414611 -0.104545 0.071227 0.649574 -0.302738
86 87 88 89 90
0.0002 0.0002 0.0002 0.0002 0.0002
A A A A A
1 C 1 S 0.032425 0.146573 0.000604 0.067469 -0.190109
2 C 1 S -0.000841 0.246513 -0.031888 0.112016 -0.321730
3 C 1 S -3.303485 -1.313616 -2.167998 -1.860549 4.555906
4 C 1 X -0.000000 0.000000 0.000000 -0.000000 0.000000
5 C 1 Y 0.215151 0.156723 -0.303340 0.052866 -0.008533
6 C 1 Z -0.156745 -0.263713 -0.066320 -0.021275 -0.058183
7 C 1 X 0.000000 0.000000 0.000000 0.000000 -0.000000
8 C 1 Y 4.330421 0.251079 -1.591778 0.545824 -1.261999
9 C 1 Z 0.573784 -2.583333 0.152264 1.779268 -3.352760
10 C 1 XX 0.363049 0.350332 0.162452 0.146722 -0.242120
11 C 1 YY -0.276061 -0.080963 -0.202067 -0.083803 -0.027916
12 C 1 ZZ -0.086988 -0.269369 0.039615 -0.062919 0.270036
13 C 1 XY 0.000000 0.000000 -0.000000 -0.000000 -0.000000
14 C 1 XZ 0.000000 -0.000000 -0.000000 0.000000 0.000000
15 C 1 YZ 0.212456 0.296039 -0.336661 0.022261 0.153235
16 C 2 S 0.032425 -0.146573 -0.000604 0.067469 -0.190109
17 C 2 S -0.000841 -0.246513 0.031888 0.112016 -0.321730
18 C 2 S -3.303485 1.313616 2.167998 -1.860549 4.555906
19 C 2 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
20 C 2 Y -0.215151 0.156723 -0.303340 -0.052866 0.008533
21 C 2 Z -0.156745 0.263713 0.066320 -0.021275 -0.058183
22 C 2 X -0.000000 0.000000 -0.000000 0.000000 0.000000
23 C 2 Y -4.330421 0.251079 -1.591778 -0.545824 1.261999
24 C 2 Z 0.573784 2.583333 -0.152264 1.779268 -3.352760
25 C 2 XX 0.363049 -0.350332 -0.162452 0.146722 -0.242120
26 C 2 YY -0.276061 0.080963 0.202067 -0.083803 -0.027916
27 C 2 ZZ -0.086988 0.269369 -0.039615 -0.062919 0.270036
28 C 2 XY 0.000000 -0.000000 -0.000000 0.000000 0.000000
29 C 2 XZ -0.000000 0.000000 0.000000 -0.000000 -0.000000
30 C 2 YZ -0.212456 0.296039 -0.336661 -0.022261 -0.153235
31 C 3 S -0.122088 0.404440 -0.006222 -0.182022 0.380673
32 C 3 S -0.217356 0.712328 -0.033567 -0.298052 0.705303
33 C 3 S 1.638510 -5.853762 -0.880345 4.188548 -4.274874
34 C 3 X 0.000000 0.000000 0.000000 -0.000000 -0.000000
35 C 3 Y 0.222332 0.130151 -0.164553 0.188055 -0.046777
36 C 3 Z 0.073208 0.112401 0.167993 -0.171496 -0.293251
37 C 3 X -0.000000 -0.000000 -0.000000 0.000000 0.000000
38 C 3 Y -1.338700 2.511379 0.197853 1.417465 -0.452686
39 C 3 Z 1.912829 -1.892185 1.982930 0.128506 -3.052856
40 C 3 XX -0.032942 0.373070 0.103310 -0.269423 0.248300
41 C 3 YY -0.015334 -0.250967 -0.014571 0.048298 -0.051649
42 C 3 ZZ 0.048277 -0.122102 -0.088739 0.221125 -0.196652
43 C 3 XY -0.000000 -0.000000 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 -0.000000 -0.000000 0.000000 0.000000
45 C 3 YZ -0.023467 0.116590 0.201507 -0.255826 -0.311599
46 C 4 S -0.122088 -0.404440 0.006222 -0.182022 0.380673
47 C 4 S -0.217356 -0.712328 0.033567 -0.298052 0.705303
48 C 4 S 1.638510 5.853762 0.880345 4.188548 -4.274874
49 C 4 X -0.000000 0.000000 -0.000000 0.000000 0.000000
50 C 4 Y -0.222332 0.130151 -0.164553 -0.188055 0.046777
51 C 4 Z 0.073208 -0.112401 -0.167993 -0.171496 -0.293251
52 C 4 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
53 C 4 Y 1.338700 2.511379 0.197853 -1.417465 0.452686
54 C 4 Z 1.912829 1.892185 -1.982930 0.128506 -3.052856
55 C 4 XX -0.032942 -0.373070 -0.103310 -0.269423 0.248300
56 C 4 YY -0.015334 0.250967 0.014571 0.048298 -0.051649
57 C 4 ZZ 0.048277 0.122102 0.088739 0.221125 -0.196652
58 C 4 XY -0.000000 0.000000 0.000000 0.000000 0.000000
59 C 4 XZ -0.000000 0.000000 0.000000 -0.000000 -0.000000
60 C 4 YZ 0.023467 0.116590 0.201507 0.255826 0.311599
61 N 5 S -0.671826 -0.000000 -0.000000 0.018867 -0.113519
62 N 5 S -1.189884 -0.000000 -0.000000 0.025663 -0.219761
63 N 5 S 7.626297 0.000000 0.000000 -0.357924 0.084918
64 N 5 X 0.000000 0.000000 -0.000000 0.000000 -0.000000
65 N 5 Y 0.000000 -0.197723 -0.042883 0.000000 -0.000000
66 N 5 Z 0.169050 0.000000 0.000000 -0.117885 -0.077661
67 N 5 X -0.000000 -0.000000 0.000000 -0.000000 0.000000
68 N 5 Y -0.000000 3.578872 -0.320175 0.000000 0.000000
69 N 5 Z -2.403493 -0.000000 0.000000 -1.433655 0.818595
70 N 5 XX -0.277169 -0.000000 -0.000000 0.110179 -0.111297
71 N 5 YY 0.045540 0.000000 -0.000000 0.031706 0.084289
72 N 5 ZZ 0.231629 0.000000 0.000000 -0.141885 0.027008
73 N 5 XY 0.000000 0.000000 -0.000000 0.000000 -0.000000
74 N 5 XZ -0.000000 0.000000 -0.000000 -0.000000 -0.000000
75 N 5 YZ -0.000000 -0.233850 0.140435 -0.000000 -0.000000
76 H 6 S -0.326869 0.000000 -0.000000 0.588763 -0.308847
77 H 6 S 0.389004 0.000000 -0.000000 0.433232 0.389410
78 H 6 X 0.000000 -0.000000 -0.000000 0.000000 0.000000
79 H 6 Y 0.000000 -0.366929 -0.050978 0.000000 -0.000000
80 H 6 Z 0.427021 0.000000 0.000000 -0.401120 -0.099880
81 H 7 S -0.213254 0.217084 0.607628 0.056731 -0.040412
82 H 7 S -2.152216 0.637119 1.688862 -0.639501 0.744874
83 H 7 X -0.000000 -0.000000 -0.000000 0.000000 0.000000
84 H 7 Y 0.115695 -0.136408 -0.696351 0.157115 -0.050457
85 H 7 Z 0.231420 0.302797 -0.331807 -0.193373 0.311670
86 H 8 S -0.213254 -0.217084 -0.607628 0.056731 -0.040412
87 H 8 S -2.152216 -0.637119 -1.688862 -0.639501 0.744874
88 H 8 X 0.000000 -0.000000 -0.000000 0.000000 0.000000
89 H 8 Y -0.115695 -0.136408 -0.696351 -0.157115 0.050457
90 H 8 Z 0.231420 -0.302797 0.331807 -0.193373 0.311670
91 H 9 S 0.241304 0.191259 0.427213 -0.624163 -0.036776
92 H 9 S 0.870367 -1.165511 1.431763 -1.608839 -1.340160
93 H 9 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
94 H 9 Y -0.015389 -0.198681 -0.430035 0.306439 0.499375
95 H 9 Z -0.052437 -0.134109 0.364151 -0.710523 -0.178328
96 H 10 S 0.241304 -0.191259 -0.427213 -0.624163 -0.036776
97 H 10 S 0.870367 1.165511 -1.431763 -1.608839 -1.340160
98 H 10 X -0.000000 0.000000 0.000000 0.000000 0.000000
99 H 10 Y 0.015389 -0.198681 -0.430035 -0.306439 -0.499375
100 H 10 Z -0.052437 0.134109 -0.364151 -0.710523 -0.178328
91 92 93 94 95
0.0001 0.0001 0.0001 0.0001 0.0001
A A A A A
1 C 1 S 0.473413 -0.058377 0.070723 0.206111 0.101756
2 C 1 S 0.841278 -0.011679 0.148132 0.271986 0.127182
3 C 1 S -8.673902 4.711783 2.106210 -7.798880 -2.063495
4 C 1 X 0.000000 -0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.035976 0.094257 -0.096429 -0.156430 -0.120230
6 C 1 Z 0.190977 0.218796 -0.023976 0.035376 -0.061382
7 C 1 X 0.000000 0.000000 0.000000 0.000000 -0.000000
8 C 1 Y 3.925008 -1.404837 -3.879042 3.470632 -0.606832
9 C 1 Z 4.108169 0.141920 1.812879 0.795174 -0.049184
10 C 1 XX 0.357144 -0.520493 -0.056676 0.585118 0.317794
11 C 1 YY 0.060219 0.633838 -0.160870 -0.424516 -0.297635
12 C 1 ZZ -0.417363 -0.113345 0.217545 -0.160603 -0.020160
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000
15 C 1 YZ 0.086192 0.228903 -0.243373 -0.388140 -0.224892
16 C 2 S -0.473413 -0.058377 -0.070723 -0.206111 0.101756
17 C 2 S -0.841278 -0.011679 -0.148132 -0.271986 0.127182
18 C 2 S 8.673902 4.711783 -2.106210 7.798880 -2.063495
19 C 2 X -0.000000 0.000000 -0.000000 -0.000000 0.000000
20 C 2 Y 0.035976 -0.094257 -0.096429 -0.156430 0.120230
21 C 2 Z -0.190977 0.218796 0.023976 -0.035376 -0.061382
22 C 2 X 0.000000 -0.000000 0.000000 0.000000 -0.000000
23 C 2 Y 3.925008 1.404837 -3.879042 3.470632 0.606832
24 C 2 Z -4.108169 0.141920 -1.812879 -0.795174 -0.049184
25 C 2 XX -0.357144 -0.520493 0.056676 -0.585118 0.317794
26 C 2 YY -0.060219 0.633838 0.160870 0.424516 -0.297635
27 C 2 ZZ 0.417363 -0.113345 -0.217545 0.160603 -0.020160
28 C 2 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 -0.000000
30 C 2 YZ 0.086192 -0.228903 -0.243373 -0.388140 0.224892
31 C 3 S -0.251755 0.062865 0.246382 -0.476133 -0.085529
32 C 3 S -0.413795 0.100445 0.453880 -0.730504 -0.122776
33 C 3 S 8.372684 -1.298587 -5.357129 12.349571 1.409861
34 C 3 X 0.000000 0.000000 0.000000 -0.000000 -0.000000
35 C 3 Y -0.029200 -0.118142 0.066253 0.116463 0.098316
36 C 3 Z 0.031750 -0.034344 -0.151743 -0.122145 -0.039785
37 C 3 X 0.000000 -0.000000 0.000000 0.000000 0.000000
38 C 3 Y -0.794464 0.333319 6.411333 -4.585511 0.419549
39 C 3 Z 7.115007 -1.032591 -1.311344 3.312992 0.167941
40 C 3 XX -0.203624 0.101574 0.008665 -0.790277 -0.226311
41 C 3 YY 0.044987 0.033205 -0.180721 0.262960 -0.024432
42 C 3 ZZ 0.158637 -0.134779 0.172056 0.527317 0.250743
43 C 3 XY -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
44 C 3 XZ -0.000000 0.000000 -0.000000 -0.000000 0.000000
45 C 3 YZ 0.141816 0.060848 -0.442460 -0.580890 -0.164244
46 C 4 S 0.251755 0.062865 -0.246382 0.476133 -0.085529
47 C 4 S 0.413795 0.100445 -0.453880 0.730504 -0.122776
48 C 4 S -8.372684 -1.298587 5.357129 -12.349571 1.409861
49 C 4 X 0.000000 -0.000000 0.000000 0.000000 -0.000000
50 C 4 Y -0.029200 0.118142 0.066253 0.116463 -0.098316
51 C 4 Z -0.031750 -0.034344 0.151743 0.122145 -0.039785
52 C 4 X -0.000000 0.000000 -0.000000 -0.000000 0.000000
53 C 4 Y -0.794464 -0.333319 6.411333 -4.585511 -0.419549
54 C 4 Z -7.115007 -1.032591 1.311344 -3.312992 0.167941
55 C 4 XX 0.203624 0.101574 -0.008665 0.790277 -0.226311
56 C 4 YY -0.044987 0.033205 0.180721 -0.262960 -0.024432
57 C 4 ZZ -0.158637 -0.134779 -0.172056 -0.527317 0.250743
58 C 4 XY -0.000000 -0.000000 -0.000000 0.000000 -0.000000
59 C 4 XZ 0.000000 -0.000000 0.000000 0.000000 -0.000000
60 C 4 YZ 0.141816 -0.060848 -0.442460 -0.580890 0.164244
61 N 5 S -0.000000 0.487631 -0.000000 -0.000000 -0.124223
62 N 5 S -0.000000 0.894697 -0.000000 -0.000000 -0.161660
63 N 5 S 0.000000 -4.045430 0.000000 0.000000 2.593747
64 N 5 X 0.000000 0.000000 0.000000 0.000000 -0.000000
65 N 5 Y 0.178635 -0.000000 0.181958 -0.067636 -0.000000
66 N 5 Z -0.000000 0.086514 0.000000 0.000000 0.264898
67 N 5 X -0.000000 -0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.916370 -0.000000 -3.474019 2.586184 0.000000
69 N 5 Z -0.000000 2.714040 -0.000000 -0.000000 1.592309
70 N 5 XX -0.000000 0.145637 -0.000000 -0.000000 -0.352069
71 N 5 YY 0.000000 -0.176829 -0.000000 0.000000 -0.282439
72 N 5 ZZ 0.000000 0.031192 0.000000 0.000000 0.634508
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 -0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ -0.006864 -0.000000 0.097210 -0.131699 -0.000000
76 H 6 S -0.000000 -0.280120 -0.000000 0.000000 -1.055843
77 H 6 S 0.000000 -1.451743 -0.000000 0.000000 -1.908340
78 H 6 X -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
79 H 6 Y -0.423423 0.000000 0.323531 -0.288383 -0.000000
80 H 6 Z -0.000000 0.520913 0.000000 -0.000000 1.262620
81 H 7 S -0.139891 -0.584754 0.407670 0.461902 0.459002
82 H 7 S -1.998409 -0.745259 1.118316 -0.098166 1.185970
83 H 7 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000
84 H 7 Y 0.267136 0.806641 -0.018937 -0.661489 -0.455816
85 H 7 Z -0.098733 0.262981 -0.357597 -0.179536 -0.182550
86 H 8 S 0.139891 -0.584754 -0.407670 -0.461902 0.459002
87 H 8 S 1.998409 -0.745259 -1.118316 0.098166 1.185970
88 H 8 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000
89 H 8 Y 0.267136 -0.806641 -0.018937 -0.661489 0.455816
90 H 8 Z 0.098733 0.262981 0.357597 0.179536 -0.182550
91 H 9 S 0.336289 0.051388 -0.597118 -0.669939 -0.289326
92 H 9 S 2.098198 -0.350100 -2.275417 0.472397 -0.528793
93 H 9 X -0.000000 0.000000 -0.000000 -0.000000 0.000000
94 H 9 Y -0.288787 -0.015104 -0.045194 0.674112 0.174795
95 H 9 Z -0.211421 0.078252 -0.597448 -0.596273 -0.262965
96 H 10 S -0.336289 0.051388 0.597118 0.669939 -0.289326
97 H 10 S -2.098198 -0.350100 2.275417 -0.472397 -0.528793
98 H 10 X 0.000000 -0.000000 0.000000 0.000000 -0.000000
99 H 10 Y -0.288787 0.015104 -0.045194 0.674112 -0.174795
100 H 10 Z 0.211421 0.078252 0.597448 0.596273 -0.262965
... END OF RIGHT EOM NATURAL ORBITALS ...
..... DONE WITH EOM-CCSD .....
STEP CPU TIME = 27.05 TOTAL CPU TIME = 72.1 ( 1.2 MIN)
TOTAL WALL CLOCK TIME= 73.1 SECONDS, CPU UTILIZATION IS 98.69%
EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM
TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS
------------------ -------------------
CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH
------------------ -------------------
A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED
BEGINNING TRIPLES CORRECTION FOR STATE 0
MEMORY REQUIRED FOR XINTQUA= 14501564
MEMORY REQUIRED FOR XINTRIPL= 14333396
MEMORY REQUIRED FOR XINTRIH= 8904973
MEMORY REQUIRED FOR DEN12CR= 2006004 MTRIP= 1
MEMORY REQUIRED FOR XT3WT2NNN= 24890370 MTRIP= 1
LAMBDA CORRECTION FOR ROOT NO. 0
THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE
GROUND STATE CCSD TOTAL ENERGY= -209.5543275282
MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS
[SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005);
P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT.
418, 463 (2005)]
GROUND STATE CR-CC(2,3),A CORRECTION -0.025353, TOTAL E= -209.5796802181
GROUND STATE CR-CC(2,3),B CORRECTION -0.024037, TOTAL E= -209.5783649674
GROUND STATE CR-CC(2,3),C CORRECTION -0.029237, TOTAL E= -209.5835642699
GROUND STATE CR-CC(2,3),D CORRECTION -0.029211, TOTAL E= -209.5835387709
CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY.
CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L)
ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS
[SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)]
GROUND STATE CR-CCSD(T)IA CORRECTION -0.018216, TOTAL E= -209.5725432829
GROUND STATE CR-CCSD(T)IB CORRECTION -0.017231, TOTAL E= -209.5715586708
GROUND STATE CR-CCSD(T)IC CORRECTION -0.021119, TOTAL E= -209.5754466622
GROUND STATE CR-CCSD(T)ID CORRECTION -0.021100, TOTAL E= -209.5754274767
GROUND STATE CR-CCSD(T)IIA CORRECTION -0.019002, TOTAL E= -209.5733299784
GROUND STATE CR-CCSD(T)IIB CORRECTION -0.018017, TOTAL E= -209.5723442237
GROUND STATE CR-CCSD(T)IIC CORRECTION -0.021909, TOTAL E= -209.5762367233
GROUND STATE CR-CCSD(T)IID CORRECTION -0.021890, TOTAL E= -209.5762175154
SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS
THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D
CCSD ENERGY: -209.5543275282 CORR.E= -0.7257128282
CR-CC(2,3),A OR CCSD(2)_T ENERGY: -209.5796802181 CORR.E= -0.7510655180
CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -209.5835387709 CORR.E= -0.7549240708
CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 71.7
.... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS ....
STEP CPU TIME = 71.67 TOTAL CPU TIME = 143.8 ( 2.4 MIN)
TOTAL WALL CLOCK TIME= 144.9 SECONDS, CPU UTILIZATION IS 99.25%
--------------------------------------
CCSD PROPERTIES...FOR THE GROUND STATE
USING THE EXPECTATION VALUE DENSITY
--------------------------------------
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 2.00393 1.86972
2 C 1 S 0.66845 0.48227
3 C 1 S 0.38235 0.26969
4 C 1 X 0.63162 0.57932
5 C 1 Y 0.68097 0.59773
6 C 1 Z 0.72270 0.64007
7 C 1 X 0.44530 0.46657
8 C 1 Y 0.10840 0.30417
9 C 1 Z 0.18538 0.29032
10 C 1 XX 0.02280 0.08927
11 C 1 YY 0.01573 0.19008
12 C 1 ZZ 0.01510 0.18249
13 C 1 XY 0.02392 0.02687
14 C 1 XZ 0.04238 0.05211
15 C 1 YZ 0.00000 0.09089
16 C 2 S 2.00393 1.86972
17 C 2 S 0.66845 0.48227
18 C 2 S 0.38235 0.26969
19 C 2 X 0.63162 0.57932
20 C 2 Y 0.68097 0.59773
21 C 2 Z 0.72270 0.64007
22 C 2 X 0.44530 0.46657
23 C 2 Y 0.10840 0.30417
24 C 2 Z 0.18538 0.29032
25 C 2 XX 0.02280 0.08927
26 C 2 YY 0.01573 0.19008
27 C 2 ZZ 0.01510 0.18249
28 C 2 XY 0.02392 0.02687
29 C 2 XZ 0.04238 0.05211
30 C 2 YZ 0.00000 0.09089
31 C 3 S 2.00437 1.86883
32 C 3 S 0.66094 0.47850
33 C 3 S 0.44866 0.27139
34 C 3 X 0.60964 0.55108
35 C 3 Y 0.71618 0.63144
36 C 3 Z 0.72490 0.63667
37 C 3 X 0.45238 0.47098
38 C 3 Y 0.19547 0.31851
39 C 3 Z 0.16235 0.32681
40 C 3 XX 0.02055 0.08995
41 C 3 YY 0.01292 0.17821
42 C 3 ZZ 0.01641 0.19023
43 C 3 XY 0.01438 0.03284
44 C 3 XZ 0.02829 0.02621
45 C 3 YZ 0.00000 0.07436
46 C 4 S 2.00437 1.86883
47 C 4 S 0.66094 0.47850
48 C 4 S 0.44866 0.27139
49 C 4 X 0.60964 0.55108
50 C 4 Y 0.71618 0.63144
51 C 4 Z 0.72490 0.63667
52 C 4 X 0.45238 0.47098
53 C 4 Y 0.19547 0.31851
54 C 4 Z 0.16235 0.32681
55 C 4 XX 0.02055 0.08995
56 C 4 YY 0.01292 0.17821
57 C 4 ZZ 0.01641 0.19023
58 C 4 XY 0.01438 0.03284
59 C 4 XZ 0.02829 0.02621
60 C 4 YZ 0.00000 0.07436
61 N 5 S 2.00375 1.88773
62 N 5 S 0.74045 0.52268
63 N 5 S 0.62246 0.31365
64 N 5 X 0.88050 0.82087
65 N 5 Y 0.77920 0.69157
66 N 5 Z 0.77380 0.68098
67 N 5 X 0.64384 0.60597
68 N 5 Y 0.34608 0.39773
69 N 5 Z 0.25879 0.41289
70 N 5 XX 0.01592 0.11509
71 N 5 YY 0.01007 0.16929
72 N 5 ZZ 0.01567 0.18378
73 N 5 XY 0.00730 0.02872
74 N 5 XZ 0.01552 0.00905
75 N 5 YZ 0.00000 0.03290
76 H 6 S 0.72911 0.56372
77 H 6 S 0.10922 0.18766
78 H 6 X 0.01593 0.04473
79 H 6 Y 0.00818 0.02450
80 H 6 Z 0.03390 0.06061
81 H 7 S 0.74928 0.58668
82 H 7 S 0.19491 0.25425
83 H 7 X 0.00905 0.02455
84 H 7 Y 0.01845 0.03983
85 H 7 Z 0.00740 0.01955
86 H 8 S 0.74928 0.58668
87 H 8 S 0.19491 0.25425
88 H 8 X 0.00905 0.02455
89 H 8 Y 0.01845 0.03983
90 H 8 Z 0.00740 0.01955
91 H 9 S 0.75039 0.58209
92 H 9 S 0.21430 0.25585
93 H 9 X 0.00874 0.02296
94 H 9 Y 0.01099 0.02657
95 H 9 Z 0.01518 0.03303
96 H 10 S 0.75039 0.58209
97 H 10 S 0.21430 0.25585
98 H 10 X 0.00874 0.02296
99 H 10 Y 0.01099 0.02657
100 H 10 Z 0.01518 0.03303
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.9589978
2 -0.1542055 4.9589978
3 0.4716294 -0.0599811 4.9338830
4 -0.0599811 0.4716294 0.4505669 4.9338830
5 0.4067195 0.4067195 -0.0665968 -0.0665968 6.1123254
6 -0.0322003 -0.0322003 0.0075170 0.0075170 0.3706526
7 0.3892980 0.0047065 -0.0330762 0.0046196 -0.0284420
8 0.0047065 0.3892980 0.0046196 -0.0330762 -0.0284420
9 -0.0458089 0.0098628 0.4000496 -0.0411619 0.0034960
10 0.0098628 -0.0458089 -0.0411619 0.4000496 0.0034960
6 7 8 9 10
6 0.5850489
7 -0.0047823 0.6504964
8 -0.0047823 -0.0002324 0.6504964
9 -0.0002122 -0.0033487 -0.0001487 0.6826475
10 -0.0002122 -0.0001487 -0.0033487 -0.0057724 0.6826475
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.949018 0.050982 6.131563 -0.131563
2 C 5.949018 0.050982 6.131563 -0.131563
3 C 6.067450 -0.067450 6.146012 -0.146012
4 C 6.067450 -0.067450 6.146012 -0.146012
5 N 7.113332 -0.113332 6.872910 0.127090
6 H 0.896346 0.103654 0.881220 0.118780
7 H 0.979090 0.020910 0.924847 0.075153
8 H 0.979090 0.020910 0.924847 0.075153
9 H 0.999603 0.000397 0.920513 0.079487
10 H 0.999603 0.000397 0.920513 0.079487
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C 3.05 2.77 0.12 0.00 0.00 0.00 0.00 5.95
2 C 3.05 2.77 0.12 0.00 0.00 0.00 0.00 5.95
3 C 3.11 2.86 0.09 0.00 0.00 0.00 0.00 6.07
4 C 3.11 2.86 0.09 0.00 0.00 0.00 0.00 6.07
5 N 3.37 3.68 0.06 0.00 0.00 0.00 0.00 7.11
6 H 0.84 0.06 0.00 0.00 0.00 0.00 0.00 0.90
7 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.98
8 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.98
9 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 1.00
10 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 1.00
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 2.243 0.061 1 3 1.376 1.457 1 5 1.369 1.154
1 7 1.075 0.933 2 4 1.376 1.457 2 5 1.369 1.154
2 8 1.075 0.933 3 4 1.424 1.283 3 9 1.075 0.938
4 10 1.075 0.938 5 6 1.002 0.924
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.968 3.613 0.355
2 C 3.968 3.613 0.355
3 C 4.082 3.728 0.354
4 C 4.082 3.728 0.354
5 N 3.693 3.330 0.363
6 H 1.015 0.956 0.059
7 H 1.004 0.940 0.064
8 H 1.004 0.940 0.064
9 H 1.004 0.939 0.065
10 H 1.004 0.939 0.065
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 -0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 2.035382 2.035382
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 143.8 ( 2.4 MIN)
TOTAL WALL CLOCK TIME= 144.9 SECONDS, CPU UTILIZATION IS 99.24%
35639664 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:40:58 2021
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 135.858 + 7.945 = 143.803
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node compute-1-7.local were:
-rw-rw-r-- 1 scemama scemama 548320 Jul 26 16:40 /state/partition1/1174840/pyrrole.dat
-rw-rw-r-- 1 scemama scemama 1038 Jul 26 16:38 /state/partition1/1174840/pyrrole.F05
-rw-rw-r-- 1 scemama scemama 77406880 Jul 26 16:38 /state/partition1/1174840/pyrrole.F08
-rw-rw-r-- 1 scemama scemama 26315104 Jul 26 16:38 /state/partition1/1174840/pyrrole.F09
-rw-rw-r-- 1 scemama scemama 2421280 Jul 26 16:40 /state/partition1/1174840/pyrrole.F10
-rw-rw-r-- 1 scemama scemama 4533760 Jul 26 16:39 /state/partition1/1174840/pyrrole.F70
-rw-rw-r-- 1 scemama scemama 80240160 Jul 26 16:39 /state/partition1/1174840/pyrrole.F71
-rw-rw-r-- 1 scemama scemama 810802608 Jul 26 16:38 /state/partition1/1174840/pyrrole.F72
-rw-rw-r-- 1 scemama scemama 56056 Jul 26 16:39 /state/partition1/1174840/pyrrole.F73
-rw-rw-r-- 1 scemama scemama 112224112 Jul 26 16:39 /state/partition1/1174840/pyrrole.F74
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174840/pyrrole.F75
-rw-rw-r-- 1 scemama scemama 6766760 Jul 26 16:39 /state/partition1/1174840/pyrrole.F76
-rw-rw-r-- 1 scemama scemama 237397160 Jul 26 16:39 /state/partition1/1174840/pyrrole.F77
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F80
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F81
-rw-rw-r-- 1 scemama scemama 8016008 Jul 26 16:39 /state/partition1/1174840/pyrrole.F82
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F83
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F84
-rw-rw-r-- 1 scemama scemama 685464 Jul 26 16:39 /state/partition1/1174840/pyrrole.F85
-rw-rw-r-- 1 scemama scemama 281224328 Jul 26 16:39 /state/partition1/1174840/pyrrole.F86
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F87
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F88
-rw-rw-r-- 1 scemama scemama 8024016 Jul 26 16:39 /state/partition1/1174840/pyrrole.F89
-rw-rw-r-- 1 scemama scemama 758912 Jul 26 16:39 /state/partition1/1174840/pyrrole.F90
-rw-rw-r-- 1 scemama scemama 2466464 Jul 26 16:39 /state/partition1/1174840/pyrrole.F91
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F92
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F93
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174840/pyrrole.F94
-rw-rw-r-- 1 scemama scemama 40040 Jul 26 16:39 /state/partition1/1174840/pyrrole.F95
-rw-rw-r-- 1 scemama scemama 40080040 Jul 26 16:39 /state/partition1/1174840/pyrrole.F96
-rw-rw-r-- 1 scemama scemama 16048032 Jul 26 16:39 /state/partition1/1174840/pyrrole.F97
-rw-rw-r-- 1 scemama scemama 40040 Jul 26 16:39 /state/partition1/1174840/pyrrole.F98
-rw-rw-r-- 1 scemama scemama 40080040 Jul 26 16:39 /state/partition1/1174840/pyrrole.F99
Reference in New Issue Copy Permalink