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|
Primary working directories : /lustre/scratch/tmp/pbs.6216304.nova
Secondary working directories : /lustre/scratch/tmp/pbs.6216304.nova
Wavefunction directory : /home/langner/wfu/
Main file repository : /lustre/scratch/tmp/pbs.6216304.nova/
SHA1 : c18f7d37f9f045f75d4f3096db241dde02ddca0a
ARCHNAME : Linux/x86_64
FC : /usr/local/intel/13.1-5/composer_xe_2013.5.192/bin/intel64/ifort
FCVERSION : 13.1.3
BLASLIB : -L/usr/local/intel/13.1-5/composer_xe_2013.5.192/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
id : dmwwroc
Nodes nprocs
wn453 1
Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=6; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
***, divinylbenzene normal mode analysis
basis=sto-3g
geometry={angstrom;
C,, 1.4163719978, 0.2355121874, 0.0000000000
C,, 0.4890015094, 1.3144209166, 0.0000000000
C,, -0.8947801234, 1.0867269771, 0.0000000000
C,, -1.4163720294, -0.2355123705, 0.0000000000
C,, -0.4890015794, -1.3144210102, 0.0000000000
C,, 0.8947802299, -1.0867270423, 0.0000000000
C,, 2.8841366364, 0.5340603619, 0.0000000000
C,, -2.8841366816, -0.5340602541, 0.0000000000
H,, 1.5818369242, -1.9427803982, 0.0000000000
H,, -1.5818369485, 1.9427802557, 0.0000000000
H,, 0.8701448970, 2.3449968145, 0.0000000000
H,, -0.8701450118, -2.3449968779, 0.0000000000
C,, 3.8854284299, -0.3632773132, 0.0000000000
C,, -3.8854283949, 0.3632775240, 0.0000000000
H,, 3.1308836661, 1.6066979605, 0.0000000000
H,, -3.1308838129, -1.6066978140, 0.0000000000
H,, -4.9342673261, 0.0437742937, 0.0000000000
H,, 4.9342673873, -0.0437741237, 0.0000000000
H,, -3.7106041810, 1.4455140984, 0.0000000000
H,, 3.7106044660, -1.4455139314, 0.0000000000
}
ks,b3lyp;
{freq;print,hessian}
Variables initialized (774), CPU time= 0.01 sec
Commands initialized (547), CPU time= 0.00 sec, 516 directives.
Default parameters read. Elapsed time= 0.09 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2012.1 linked 19 Sep 2013 14:11:18
**********************************************************************************************************************************
LABEL *
Linux-2.6.18-348.3.1.el5/wn453(x86_64) 64 bit serial version DATE: 19-Feb-14 TIME: 06:53:47
**********************************************************************************************************************************
SHA1: c18f7d37f9f045f75d4f3096db241dde02ddca0a
**********************************************************************************************************************************
Variable memory set to 8000000 words, buffer space 230000 words
SETTING BASIS = STO-3G
Recomputing integrals since basis changed
Using spherical harmonics
Library entry C S STO-3G selected for orbital group 1
Library entry C P STO-3G selected for orbital group 1
Library entry H S STO-3G selected for orbital group 2
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C2h
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 2.676555206 0.445053708 0.000000000
2 C 6.00 -2.676555206 -0.445053708 0.000000000
3 C 6.00 0.924078997 2.483895642 0.000000000
4 C 6.00 -0.924078997 -2.483895642 0.000000000
5 C 6.00 -1.690889482 2.053616428 0.000000000
6 C 6.00 1.690889482 -2.053616428 0.000000000
7 C 6.00 5.450228411 1.009227720 0.000000000
8 C 6.00 -5.450228411 -1.009227720 0.000000000
9 H 1.00 2.989238594 -3.671322751 0.000000000
10 H 1.00 -2.989238594 3.671322751 0.000000000
11 H 1.00 1.644335658 4.431401818 0.000000000
12 H 1.00 -1.644335658 -4.431401818 0.000000000
13 C 6.00 7.342395603 -0.686494831 0.000000000
14 C 6.00 -7.342395603 0.686494831 0.000000000
15 H 1.00 5.916512817 3.036218983 0.000000000
16 H 1.00 -5.916512817 -3.036218983 0.000000000
17 H 1.00 -9.324413963 0.082721266 0.000000000
18 H 1.00 9.324413963 -0.082721266 0.000000000
19 H 1.00 -7.012025953 2.731625607 0.000000000
20 H 1.00 7.012025953 -2.731625607 0.000000000
Bond lengths in Bohr (Angstrom)
1-3 2.688503170 1-6 2.686054610 1-7 2.830469107 2-4 2.688503170 2-5 2.686054610
( 1.422694604) ( 1.421398882) ( 1.497819742) ( 1.422694604) ( 1.421398882)
2- 8 2.830469107 3- 5 2.650132137 3-11 2.076427212 4- 6 2.650132137 4-12 2.076427212
( 1.497819742) ( 1.402389528) ( 1.098797956) ( 1.402389528) ( 1.098797956)
5-10 2.074291245 6- 9 2.074291245 7-13 2.540821058 7-15 2.079931424 8-14 2.540821058
( 1.097667651) ( 1.097667651) ( 1.344544596) ( 1.100652306) ( 1.344544596)
8-16 2.079931424 13-18 2.071940950 13-20 2.071642826 14-17 2.071940950 14-19 2.071642826
( 1.100652306) ( 1.096423929) ( 1.096266169) ( 1.096423929) ( 1.096266169)
Bond angles
1- 3- 5 121.33655069 1- 3-11 119.02328488 1- 6- 4 120.87203890 1- 6- 9 119.72189484
1- 7-13 126.63663867 1- 7-15 114.45211469 2- 4- 6 121.33655069 2- 4-12 119.02328488
2- 5- 3 120.87203890 2- 5-10 119.72189484 2- 8-14 126.63663867 2- 8-16 114.45211469
3- 1- 6 117.79141041 3- 1- 7 119.18324005 3- 5-10 119.40606626 4- 2- 5 117.79141041
4- 2- 8 119.18324005 4- 6- 9 119.40606626 5- 2- 8 123.02534954 5- 3-11 119.64016443
6- 1- 7 123.02534954 6- 4-12 119.64016443 7-13-18 121.19185855 7-13-20 122.68979456
8-14-17 121.19185855 8-14-19 122.68979456 13- 7-15 118.91124664 14- 8-16 118.91124664
17-14-19 116.11834690 18-13-20 116.11834690
NUCLEAR CHARGE: 70
NUMBER OF PRIMITIVE AOS: 180
NUMBER OF SYMMETRY AOS: 180
NUMBER OF CONTRACTIONS: 60 ( 25Ag + 5Au + 25Bu + 5Bg )
NUMBER OF CORE ORBITALS: 10 ( 5Ag + 0Au + 5Bu + 0Bg )
NUMBER OF VALENCE ORBITALS: 50 ( 20Ag + 5Au + 20Bu + 5Bg )
NUCLEAR REPULSION ENERGY 445.81038901
Eigenvalues of metric
1 0.193E+00 0.216E+00 0.224E+00 0.283E+00 0.298E+00 0.314E+00 0.321E+00 0.343E+00
2 0.676E+00 0.773E+00 0.842E+00 0.122E+01 0.152E+01
3 0.182E+00 0.195E+00 0.249E+00 0.262E+00 0.291E+00 0.299E+00 0.321E+00 0.360E+00
4 0.598E+00 0.759E+00 0.109E+01 0.118E+01 0.134E+01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
2.884 MB (compressed) written to integral file ( 54.3%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 529115. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 529115 RECORD LENGTH: 524288
Memory used in sort: 1.09 MW
SORT1 READ 612696. AND WROTE 513244. INTEGRALS IN 2 RECORDS. CPU TIME: 0.03 SEC, REAL TIME: 0.05 SEC
SORT2 READ 513244. AND WROTE 529115. INTEGRALS IN 11 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.07 SEC
FILE SIZES: FILE 1: 10.7 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 19.1 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 10.00 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 0.96 0.87
REAL TIME * 2.07 SEC
DISK USED * 19.56 MB
**********************************************************************************************************************************
Density functional group B3LYP=B88+DIRAC+LYP+VWN5
Functional: B88(Automatically generated (new) B88) Gradient terms: 1
Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0
Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1
Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0
Use grid at 1800.2
Exact exchange will be calculated, factor: 0.2000
Functional: B88 Factor: 0.7200
Functional: DIRAC Factor: 0.0800
Functional: LYP Factor: 0.8100
Functional: VWN5 Factor: 0.1900
Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 24610 points in CPU time 0.6
Computed new grid on record 1800.1 in CPU time 0.8
52543 words reserved for DFT integration
PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993
NUMBER OF ELECTRONS: 35+ 35-
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.40E-06 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Use fine grid record 1800.2 for energy threshold 1.0D-06
Orbital guess generated from atomic densities. Full valence occupancy: 25 5 25 5
Molecular orbital dump at record 2100.2
Initial alpha occupancy: 15 2 15 3
Initial beta occupancy: 15 2 15 3
Wave function symmetry: 1
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB.
1 0.000D+00 0.000D+00 -381.99107005 1245.842517 0.00000 0.00000 0.00000 0 start
2 0.000D+00 0.106D-01 -381.97882231 1232.342781 0.00000 0.00000 0.00000 1 diag
3 0.406D-01 0.127D-01 -382.04430793 1237.775422 0.00000 0.00000 0.00000 2 diag
4 0.256D-01 0.405D-02 -382.05065059 1238.100954 0.00000 0.00000 0.00000 3 diag
5 0.671D-02 0.391D-03 -382.05070124 1238.103338 0.00000 0.00000 0.00000 4 diag
6 0.764D-03 0.153D-03 -382.05071067 1238.106803 0.00000 0.00000 0.00000 5 diag
7 0.276D-03 0.366D-04 -382.05071117 1238.107575 0.00000 0.00000 0.00000 6 diag
8 0.639D-04 0.681D-05 -382.05071120 1238.107495 0.00000 0.00000 0.00000 7 diag
9 0.125D-04 0.104D-05 -382.05071120 1238.107611 0.00000 0.00000 0.00000 8 diag
10 0.224D-05 0.503D-06 -382.05071120 1238.107642 0.00000 0.00000 0.00000 9 orth
11 0.768D-06 0.301D-07 -382.05071120 1238.107649 0.00000 0.00000 0.00000 0 orth
Final occupancy: 15 2 15 3
!RKS STATE 1.1 Energy -382.050711195855
Nuclear energy 445.81038901
One-electron energy -1400.38921196
Two-electron energy 619.05382444
SCF exchange energy -55.29325390 Factor= 0.2000
Density functional -46.52571268 B88=-55.31214433 DIRAC=-49.79030031 LYP= -2.30532872 VWN5= -4.47593932
Virial quotient -1.01652325
!RKS STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Orbital energies:
1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1
-10.016161 -10.004105 -10.002789 -10.001932 -9.988350 -0.805742 -0.714216 -0.584953 -0.555256 -0.506442
11.1 12.1 13.1 14.1 15.1 16.1 17.1
-0.453741 -0.392319 -0.343598 -0.289107 -0.283753 0.335755 0.384933
1.2 2.2 3.2 4.2
-0.320804 -0.208760 0.041017 0.093957
1.3 2.3 3.3 4.3 5.3 6.3 7.3 8.3 9.3 10.3
-10.016208 -10.004106 -10.002792 -10.002070 -9.988350 -0.750217 -0.696055 -0.663798 -0.527948 -0.435610
11.3 12.3 13.3 14.3 15.3 16.3 17.3
-0.406947 -0.394215 -0.370295 -0.347416 -0.307552 0.344278 0.382895
1.4 2.4 3.4 4.4 5.4
-0.259846 -0.191389 -0.149423 0.114197 0.276050
HOMO 3.4 -0.149423 = -4.0660eV
LUMO 3.2 0.041017 = 1.1161eV
LUMO-HOMO 0.190440 = 5.1821eV
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 10.79 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1800
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID
2 5 0.50 700 1000 520 1800 2100
GEOM BASIS MCVARS GRID RKS
PROGRAMS * TOTAL KS INT
CPU TIMES * 4.24 3.28 0.87
REAL TIME * 13.98 SEC
DISK USED * 19.56 MB
**********************************************************************************************************************************
PROGRAM * HESSIAN
*** Long output written to logfile /home/langner/basicMolpro2012/dvb_ir.log ***
Computing numerical hessian using default procedure for command KS-SCF
Symmetry elements for unique displacements: Z XY
Using no symmetry in wavefunction calculations
Running default procedure: KS-SCF000
Recomputing wavefunction at reference geometry
Numerically approximating hessian using central gradient differences
Task list generated. Total number of displacements: 50
5 tasks completed, CPU=1m 22s Elapsed=1m 46s
10 tasks completed, CPU=2m 44s Elapsed=3m 21s
15 tasks completed, CPU=4m 6s Elapsed=4m 57s
20 tasks completed, CPU=5m 28s Elapsed=6m 33s
25 tasks completed, CPU=6m 47s Elapsed=8m 3s
30 tasks completed, CPU=8m 5s Elapsed=9m 31s
35 tasks completed, CPU=9m 27s Elapsed=11m 19s
40 tasks completed, CPU=10m 46s Elapsed=12m 59s
45 tasks completed, CPU=12m 6s Elapsed=14m 33s
50 tasks completed, CPU=13m 26s Elapsed=16m 3s
Numerical KS-SCF000 hessian completed. CPU-time: 806.07 sec, Elapsed: 963.78 sec
KS-SCF hessian saved to record 5300.2
FREQUENCIES * CALCULATION OF HARMONIC VIBRATIONAL SPECTRA FOR KS-SCF
Permanent Dipole Moment [debye]
1- 3 0.000000 0.000000 0.000000
Dipole Moment Norm 0.0000000 [debye]
Dipole Moment Derivatives [debye/ang]
1 2 3 4 5 6 7 8
1 0.8960091 -0.3494727 0.0000000 -0.8872049 0.3565069 0.0000000 -0.5464489 -0.5249910
2 -0.0043324 -0.7185776 0.0000000 0.3925368 0.1330015 0.0000000 -0.4786894 -0.2043654
3 0.0000000 -0.0000000 0.1318345 -0.0000000 -0.0000000 -0.4359899 -0.0000000 0.0000000
9 10 11 12 13 14 15 16
1 0.0000000 0.8960091 -0.3494727 0.0000000 -0.8872049 0.3565069 0.0000000 -0.5464489
2 0.0000000 -0.0043324 -0.7185776 0.0000000 0.3925368 0.1330015 0.0000000 -0.4786894
3 -0.3987065 -0.0000000 0.0000000 0.1318345 0.0000000 0.0000000 -0.4359899 0.0000000
17 18 19 20 21 22 23 24
1 -0.5249910 0.0000000 0.9577389 1.6192255 0.0000000 0.9577389 1.6192255 0.0000000
2 -0.2043654 0.0000000 0.0929476 -0.0216304 0.0000000 0.0929476 -0.0216304 0.0000000
3 -0.0000000 -0.3987065 -0.0000000 -0.0000000 -0.3782403 0.0000000 0.0000000 -0.3782403
25 26 27 28 29 30 31 32
1 0.1662261 0.0434906 0.0000000 0.1662261 0.0434906 0.0000000 0.1736015 -0.0924251
2 0.0561910 0.3064476 0.0000000 0.0561910 0.3064476 0.0000000 -0.0592535 0.2867048
3 0.0000000 0.0000000 0.3798301 -0.0000000 -0.0000000 0.3798301 0.0000000 0.0000000
33 34 35 36 37 38 39 40
1 0.0000000 0.1736015 -0.0924251 0.0000000 -1.2375515 -0.2690862 0.0000000 -1.2375515
2 0.0000000 -0.0592535 0.2867048 0.0000000 0.2162280 -0.1799519 0.0000000 0.2162280
3 0.3726484 -0.0000000 -0.0000000 0.3726484 -0.0000000 -0.0000000 -0.9817923 0.0000000
41 42 43 44 45 46 47 48
1 -0.2690862 0.0000000 -0.1474123 -0.3140639 0.0000000 -0.1474123 -0.3140639 0.0000000
2 -0.1799519 0.0000000 0.0893510 0.0957984 0.0000000 0.0893510 0.0957984 0.0000000
3 0.0000000 -0.9817923 0.0000000 -0.0000000 0.3852952 -0.0000000 0.0000000 0.3852952
49 50 51 52 53 54 55 56
1 0.5528126 0.2715048 0.0000000 0.5528126 0.2715048 0.0000000 0.0777015 -0.7449828
2 -0.2082575 0.1287710 0.0000000 -0.2082575 0.1287710 0.0000000 -0.0989639 0.1754640
3 -0.0000000 0.0000000 0.4522768 0.0000000 -0.0000000 0.4522768 0.0000000 0.0000000
57 58 59 60
1 0.0000000 0.0777015 -0.7449828 0.0000000
2 0.0000000 -0.0989639 0.1754640 0.0000000
3 0.4727336 -0.0000000 -0.0000000 0.4727336
Projecting out rotations and translations
Force Constants (Second Derivatives of the Energy) in [a.u.]
CX1 CY1 CZ1 CX2 CY2
CX1 0.7057117
CY1 0.0038721 0.7252394
CZ1 0.0000000 0.0000000 0.1578713
CX2 -0.2088654 0.0529959 0.0000000 0.7585435
CY2 0.1379330 -0.2647147 0.0000000 0.0558417 0.8217797
CZ2 0.0000000 0.0000000 -0.0665767 0.0000000 0.0000000
CX3 -0.0549491 0.0803755 0.0000000 -0.3780519 -0.0887973
CY3 0.0102232 0.0611510 0.0000000 0.0140760 -0.1540061
CZ3 0.0000000 0.0000000 0.0070035 0.0000000 0.0000000
CX4 0.0103864 0.0157590 0.0000000 -0.0159688 -0.0369803
CY4 0.0157590 -0.0839444 0.0000000 -0.1087508 0.0211268
CZ4 0.0000000 0.0000000 -0.0089539 0.0000000 0.0000000
CX5 -0.0159688 -0.1087508 0.0000000 -0.0767247 0.0271399
CY5 -0.0369803 0.0211268 0.0000000 0.0271399 -0.0082725
CZ5 0.0000000 0.0000000 0.0069228 0.0000000 0.0000000
CX6 -0.1549502 -0.0167770 0.0000000 0.0749073 -0.0059422
CY6 -0.0975693 -0.3191265 0.0000000 0.0531185 -0.0599747
CZ6 0.0000000 0.0000000 -0.0674537 0.0000000 0.0000000
CX7 -0.2372799 -0.0268832 0.0000000 -0.0445604 0.0062936
CY7 -0.0564151 -0.1234663 0.0000000 0.0319318 0.0065997
CZ7 0.0000000 0.0000000 -0.0633644 0.0000000 0.0000000
CX8 -0.0060884 -0.0002251 0.0000000 0.0100613 -0.0016496
CY8 0.0015420 -0.0003057 0.0000000 -0.0008070 -0.0064395
CZ8 0.0000000 0.0000000 -0.0010014 0.0000000 0.0000000
HX9 0.0127302 -0.0139892 0.0000000 -0.0015816 -0.0025544
HY9 0.0222800 -0.0147538 0.0000000 -0.0041162 -0.0036867
HZ9 0.0000000 0.0000000 0.0027632 0.0000000 0.0000000
HX10 -0.0040221 -0.0034005 0.0000000 -0.0136462 0.0287325
HY10 -0.0018070 0.0001372 0.0000000 -0.0112206 0.0089766
HZ10 0.0000000 0.0000000 0.0088486 0.0000000 0.0000000
HX11 0.0099818 0.0235273 0.0000000 -0.1066469 -0.1102758
HY11 -0.0134331 -0.0147137 0.0000000 -0.1101511 -0.3653074
HZ11 0.0000000 0.0000000 0.0024544 0.0000000 0.0000000
HX12 -0.0052456 0.0014905 0.0000000 -0.0004926 0.0006027
HY12 0.0000412 0.0012235 0.0000000 0.0007926 0.0010562
HZ12 0.0000000 0.0000000 0.0088018 0.0000000 0.0000000
CX13 -0.0483887 0.0216835 0.0000000 0.0027736 -0.0069727
CY13 0.0129636 0.0173545 0.0000000 -0.0070875 0.0010044
CZ13 0.0000000 0.0000000 0.0054716 0.0000000 0.0000000
CX14 0.0018476 0.0007895 0.0000000 -0.0016392 0.0013982
CY14 -0.0019621 0.0000537 0.0000000 0.0029763 -0.0006385
CZ14 0.0000000 0.0000000 -0.0000462 0.0000000 0.0000000
HX15 -0.0068180 -0.0317185 0.0000000 0.0017043 -0.0019974
HY15 0.0037927 -0.0026276 0.0000000 0.0024107 0.0013781
HZ15 0.0000000 0.0000000 0.0023459 0.0000000 0.0000000
HX16 0.0001785 -0.0000383 0.0000000 0.0003722 -0.0017430
HY16 0.0000557 0.0002180 0.0000000 0.0001331 -0.0001539
HZ16 0.0000000 0.0000000 0.0001174 0.0000000 0.0000000
HX17 0.0001167 0.0001562 0.0000000 0.0000144 -0.0002295
HY17 -0.0000650 0.0000520 0.0000000 -0.0000220 0.0002031
HZ17 0.0000000 0.0000000 0.0001512 0.0000000 0.0000000
HX18 -0.0000447 0.0027664 0.0000000 -0.0003944 -0.0004989
HY18 0.0012812 -0.0033173 0.0000000 0.0009130 0.0008062
HZ18 0.0000000 0.0000000 0.0129296 0.0000000 0.0000000
HX19 -0.0000658 0.0001303 0.0000000 0.0000455 -0.0001888
HY19 -0.0001075 -0.0001177 0.0000000 0.0000134 0.0003593
HZ19 0.0000000 0.0000000 -0.0000760 0.0000000 0.0000000
HX20 0.0017338 -0.0017635 0.0000000 0.0001501 -0.0001118
HY20 -0.0014044 0.0005316 0.0000000 -0.0001876 -0.0000960
HZ20 0.0000000 0.0000000 -0.0082089 0.0000000 0.0000000
CZ2 CX3 CY3 CZ3 CX4
CZ2 0.1411677
CX3 0.0000000 0.7964689
CY3 0.0000000 -0.0664916 0.7841154
CZ3 -0.0624158 0.0000000 0.0000000 0.1412230
CX4 0.0000000 -0.1549502 -0.0975693 0.0000000 0.7057117
CY4 0.0000000 -0.0167770 -0.3191265 0.0000000 0.0038721
CZ4 0.0069228 0.0000000 0.0000000 -0.0674537 0.0000000
CX5 0.0000000 0.0749073 0.0531185 0.0000000 -0.2088654
CY5 0.0000000 -0.0059422 -0.0599747 0.0000000 0.1379330
CZ5 -0.0071353 0.0000000 0.0000000 0.0065590 0.0000000
CX6 0.0000000 -0.0509400 -0.0423251 0.0000000 -0.0549491
CY6 0.0000000 -0.0423251 -0.0318247 0.0000000 0.0102232
CZ6 0.0065590 0.0000000 0.0000000 -0.0063937 0.0000000
CX7 0.0000000 0.0069258 0.0062711 0.0000000 -0.0060884
CY7 0.0000000 0.0009448 -0.0049301 0.0000000 0.0015420
CZ7 0.0040410 0.0000000 0.0000000 0.0074425 0.0000000
CX8 0.0000000 -0.0252834 -0.0212618 0.0000000 -0.2372799
CY8 0.0000000 -0.0334939 0.0012463 0.0000000 -0.0564151
CZ8 0.0068393 0.0000000 0.0000000 0.0027354 0.0000000
HX9 0.0000000 0.0000217 -0.0009922 0.0000000 -0.0040221
HY9 0.0000000 -0.0010441 0.0004469 0.0000000 -0.0018070
HZ9 0.0076914 0.0000000 0.0000000 -0.0009578 0.0000000
HX10 0.0000000 -0.1985956 0.1668191 0.0000000 0.0127302
HY10 0.0000000 0.1674278 -0.2744529 0.0000000 0.0222800
HZ10 0.0037432 0.0000000 0.0000000 -0.0402887 0.0000000
HX11 0.0000000 -0.0059823 -0.0331282 0.0000000 -0.0052456
HY11 0.0000000 0.0063071 0.0017497 0.0000000 0.0000412
HZ11 -0.0398407 0.0000000 0.0000000 0.0033330 0.0000000
HX12 0.0000000 -0.0036260 0.0024900 0.0000000 0.0099818
HY12 0.0000000 0.0040509 -0.0015770 0.0000000 -0.0134331
HZ12 -0.0009064 0.0000000 0.0000000 0.0073814 0.0000000
CX13 0.0000000 -0.0032631 -0.0009312 0.0000000 0.0018476
CY13 0.0000000 0.0016035 0.0020058 0.0000000 -0.0019621
CZ13 0.0014920 0.0000000 0.0000000 -0.0000561 0.0000000
CX14 0.0000000 0.0039667 0.0066575 0.0000000 -0.0483887
CY14 0.0000000 -0.0050282 -0.0049957 0.0000000 0.0129636
CZ14 -0.0005144 0.0000000 0.0000000 0.0002703 0.0000000
HX15 0.0000000 0.0000842 0.0000755 0.0000000 0.0001785
HY15 0.0000000 -0.0000035 -0.0001032 0.0000000 0.0000557
HZ15 -0.0010065 0.0000000 0.0000000 -0.0000777 0.0000000
HX16 0.0000000 -0.0052442 0.0018721 0.0000000 -0.0068180
HY16 0.0000000 0.0000532 0.0006603 0.0000000 0.0037927
HZ16 0.0000626 0.0000000 0.0000000 0.0024993 0.0000000
HX17 0.0000000 0.0004724 0.0002165 0.0000000 -0.0000447
HY17 0.0000000 -0.0001332 -0.0005308 0.0000000 0.0012812
HZ17 -0.0003342 0.0000000 0.0000000 -0.0004336 0.0000000
HX18 0.0000000 -0.0001983 0.0004229 0.0000000 0.0001167
HY18 0.0000000 0.0000592 -0.0002613 0.0000000 -0.0000650
HZ18 0.0000294 0.0000000 0.0000000 -0.0009043 0.0000000
HX19 0.0000000 -0.0019262 0.0005021 0.0000000 0.0017338
HY19 0.0000000 -0.0008016 0.0006025 0.0000000 -0.0014044
HZ19 0.0001817 0.0000000 0.0000000 0.0003013 0.0000000
HX20 0.0000000 0.0001634 -0.0000451 0.0000000 -0.0000658
HY20 0.0000000 0.0000158 -0.0001950 0.0000000 -0.0001075
HZ20 -0.0000001 0.0000000 0.0000000 0.0002326 0.0000000
CY4 CZ4 CX5 CY5 CZ5
CY4 0.7252394
CZ4 0.0000000 0.1578713
CX5 0.0529959 0.0000000 0.7585435
CY5 -0.2647147 0.0000000 0.0558417 0.8217797
CZ5 0.0000000 -0.0665767 0.0000000 0.0000000 0.1411677
CX6 0.0803755 0.0000000 -0.3780519 -0.0887973 0.0000000
CY6 0.0611510 0.0000000 0.0140760 -0.1540061 0.0000000
CZ6 0.0000000 0.0070035 0.0000000 0.0000000 -0.0624158
CX7 -0.0002251 0.0000000 0.0100613 -0.0016496 0.0000000
CY7 -0.0003057 0.0000000 -0.0008070 -0.0064395 0.0000000
CZ7 0.0000000 -0.0010014 0.0000000 0.0000000 0.0068393
CX8 -0.0268832 0.0000000 -0.0445604 0.0062936 0.0000000
CY8 -0.1234663 0.0000000 0.0319318 0.0065997 0.0000000
CZ8 0.0000000 -0.0633644 0.0000000 0.0000000 0.0040410
HX9 -0.0034005 0.0000000 -0.0136462 0.0287325 0.0000000
HY9 0.0001372 0.0000000 -0.0112206 0.0089766 0.0000000
HZ9 0.0000000 0.0088486 0.0000000 0.0000000 0.0037432
HX10 -0.0139892 0.0000000 -0.0015816 -0.0025544 0.0000000
HY10 -0.0147538 0.0000000 -0.0041162 -0.0036867 0.0000000
HZ10 0.0000000 0.0027632 0.0000000 0.0000000 0.0076914
HX11 0.0014905 0.0000000 -0.0004926 0.0006027 0.0000000
HY11 0.0012235 0.0000000 0.0007926 0.0010562 0.0000000
HZ11 0.0000000 0.0088018 0.0000000 0.0000000 -0.0009064
HX12 0.0235273 0.0000000 -0.1066469 -0.1102758 0.0000000
HY12 -0.0147137 0.0000000 -0.1101511 -0.3653074 0.0000000
HZ12 0.0000000 0.0024544 0.0000000 0.0000000 -0.0398407
CX13 0.0007895 0.0000000 -0.0016392 0.0013982 0.0000000
CY13 0.0000537 0.0000000 0.0029763 -0.0006385 0.0000000
CZ13 0.0000000 -0.0000462 0.0000000 0.0000000 -0.0005144
CX14 0.0216835 0.0000000 0.0027736 -0.0069727 0.0000000
CY14 0.0173545 0.0000000 -0.0070875 0.0010044 0.0000000
CZ14 0.0000000 0.0054716 0.0000000 0.0000000 0.0014920
HX15 -0.0000383 0.0000000 0.0003722 -0.0017430 0.0000000
HY15 0.0002180 0.0000000 0.0001331 -0.0001539 0.0000000
HZ15 0.0000000 0.0001174 0.0000000 0.0000000 0.0000626
HX16 -0.0317185 0.0000000 0.0017043 -0.0019974 0.0000000
HY16 -0.0026276 0.0000000 0.0024107 0.0013781 0.0000000
HZ16 0.0000000 0.0023459 0.0000000 0.0000000 -0.0010065
HX17 0.0027664 0.0000000 -0.0003944 -0.0004989 0.0000000
HY17 -0.0033173 0.0000000 0.0009130 0.0008062 0.0000000
HZ17 0.0000000 0.0129296 0.0000000 0.0000000 0.0000294
HX18 0.0001562 0.0000000 0.0000144 -0.0002295 0.0000000
HY18 0.0000520 0.0000000 -0.0000220 0.0002031 0.0000000
HZ18 0.0000000 0.0001512 0.0000000 0.0000000 -0.0003342
HX19 -0.0017635 0.0000000 0.0001501 -0.0001118 0.0000000
HY19 0.0005316 0.0000000 -0.0001876 -0.0000960 0.0000000
HZ19 0.0000000 -0.0082089 0.0000000 0.0000000 -0.0000001
HX20 0.0001303 0.0000000 0.0000455 -0.0001888 0.0000000
HY20 -0.0001177 0.0000000 0.0000134 0.0003593 0.0000000
HZ20 0.0000000 -0.0000760 0.0000000 0.0000000 0.0001817
CX6 CY6 CZ6 CX7 CY7
CX6 0.7964689
CY6 -0.0664916 0.7841154
CZ6 0.0000000 0.0000000 0.1412230
CX7 -0.0252834 -0.0212618 0.0000000 0.7752943
CY7 -0.0334939 0.0012463 0.0000000 -0.1431034 0.8793069
CZ7 0.0000000 0.0000000 0.0027354 0.0000000 0.0000000
CX8 0.0069258 0.0062711 0.0000000 0.0031992 -0.0006643
CY8 0.0009448 -0.0049301 0.0000000 -0.0006643 -0.0003649
CZ8 0.0000000 0.0000000 0.0074425 0.0000000 0.0000000
HX9 -0.1985956 0.1668191 0.0000000 -0.0000745 0.0012846
HY9 0.1674278 -0.2744529 0.0000000 0.0016923 0.0013412
HZ9 0.0000000 0.0000000 -0.0402887 0.0000000 0.0000000
HX10 0.0000217 -0.0009922 0.0000000 -0.0003001 0.0012838
HY10 -0.0010441 0.0004469 0.0000000 -0.0002137 0.0004284
HZ10 0.0000000 0.0000000 -0.0009578 0.0000000 0.0000000
HX11 -0.0036260 0.0024900 0.0000000 0.0013237 0.0020118
HY11 0.0040509 -0.0015770 0.0000000 -0.0022600 0.0017156
HZ11 0.0000000 0.0000000 0.0073814 0.0000000 0.0000000
HX12 -0.0059823 -0.0331282 0.0000000 0.0001955 -0.0015516
HY12 0.0063071 0.0017497 0.0000000 0.0000885 0.0000847
HZ12 0.0000000 0.0000000 0.0033330 0.0000000 0.0000000
CX13 0.0039667 0.0066575 0.0000000 -0.3919840 0.2546774
CY13 -0.0050282 -0.0049957 0.0000000 0.2316512 -0.3684294
CZ13 0.0000000 0.0000000 0.0002703 0.0000000 0.0000000
CX14 -0.0032631 -0.0009312 0.0000000 -0.0009405 0.0002130
CY14 0.0016035 0.0020058 0.0000000 0.0015014 -0.0000623
CZ14 0.0000000 0.0000000 -0.0000561 0.0000000 0.0000000
HX15 -0.0052442 0.0018721 0.0000000 -0.0858231 -0.0748857
HY15 0.0000532 0.0006603 0.0000000 -0.0720601 -0.3834974
HZ15 0.0000000 0.0000000 0.0024993 0.0000000 0.0000000
HX16 0.0000842 0.0000755 0.0000000 0.0000641 -0.0000944
HY16 -0.0000035 -0.0001032 0.0000000 0.0000148 0.0001272
HZ16 0.0000000 0.0000000 -0.0000777 0.0000000 0.0000000
HX17 -0.0001983 0.0004229 0.0000000 -0.0000531 -0.0001030
HY17 0.0000592 -0.0002613 0.0000000 -0.0000172 -0.0000826
HZ17 0.0000000 0.0000000 -0.0009043 0.0000000 0.0000000
HX18 0.0004724 0.0002165 0.0000000 -0.0158983 -0.0124996
HY18 -0.0001332 -0.0005308 0.0000000 0.0286626 0.0099889
HZ18 0.0000000 0.0000000 -0.0004336 0.0000000 0.0000000
HX19 0.0001634 -0.0000451 0.0000000 -0.0000288 0.0002493
HY19 0.0000158 -0.0001950 0.0000000 0.0001200 0.0001060
HZ19 0.0000000 0.0000000 0.0002326 0.0000000 0.0000000
HX20 -0.0019262 0.0005021 0.0000000 0.0112504 0.0294796
HY20 -0.0008016 0.0006025 0.0000000 -0.0079573 -0.0133668
HZ20 0.0000000 0.0000000 0.0003013 0.0000000 0.0000000
CZ7 CX8 CY8 CZ8 HX9
CZ7 0.1385079
CX8 0.0000000 0.7752943
CY8 0.0000000 -0.1431034 0.8793069
CZ8 -0.0010714 0.0000000 0.0000000 0.1385079
HX9 0.0000000 -0.0003001 0.0012838 0.0000000 0.2053649
HY9 0.0000000 -0.0002137 0.0004284 0.0000000 -0.1742617
HZ9 -0.0039141 0.0000000 0.0000000 0.0000542 0.0000000
HX10 0.0000000 -0.0000745 0.0012846 0.0000000 -0.0000261
HY10 0.0000000 0.0016923 0.0013412 0.0000000 0.0002305
HZ10 0.0000542 0.0000000 0.0000000 -0.0039141 0.0000000
HX11 0.0000000 0.0001955 -0.0015516 0.0000000 0.0006090
HY11 0.0000000 0.0000885 0.0000847 0.0000000 -0.0006774
HZ11 -0.0038639 0.0000000 0.0000000 0.0001545 0.0000000
HX12 0.0000000 0.0013237 0.0020118 0.0000000 0.0019032
HY12 0.0000000 -0.0022600 0.0017156 0.0000000 0.0001506
HZ12 0.0001545 0.0000000 0.0000000 -0.0038639 0.0000000
CX13 0.0000000 -0.0009405 0.0002130 0.0000000 -0.0011433
CY13 0.0000000 0.0015014 -0.0000623 0.0000000 -0.0018377
CZ13 -0.0525100 0.0000000 0.0000000 0.0000820 0.0000000
CX14 0.0000000 -0.3919840 0.2546774 0.0000000 -0.0003795
CY14 0.0000000 0.2316512 -0.3684294 0.0000000 -0.0004379
CZ14 0.0000820 0.0000000 0.0000000 -0.0525100 0.0000000
HX15 0.0000000 0.0000641 -0.0000944 0.0000000 0.0000135
HY15 0.0000000 0.0000148 0.0001272 0.0000000 0.0000498
HZ15 -0.0445993 0.0000000 0.0000000 0.0000282 0.0000000
HX16 0.0000000 -0.0858231 -0.0748857 0.0000000 -0.0000104
HY16 0.0000000 -0.0720601 -0.3834974 0.0000000 0.0000238
HZ16 0.0000282 0.0000000 0.0000000 -0.0445993 0.0000000
HX17 0.0000000 -0.0158983 -0.0124996 0.0000000 -0.0000610
HY17 0.0000000 0.0286626 0.0099889 0.0000000 0.0000991
HZ17 -0.0000066 0.0000000 0.0000000 0.0056465 0.0000000
HX18 0.0000000 -0.0000531 -0.0001030 0.0000000 0.0001214
HY18 0.0000000 -0.0000172 -0.0000826 0.0000000 -0.0000983
HZ18 0.0056465 0.0000000 0.0000000 -0.0000066 0.0000000
HX19 0.0000000 0.0112504 0.0294796 0.0000000 0.0000111
HY19 0.0000000 -0.0079573 -0.0133668 0.0000000 -0.0000220
HZ19 0.0000701 0.0000000 0.0000000 0.0047296 0.0000000
HX20 0.0000000 -0.0000288 0.0002493 0.0000000 -0.0009345
HY20 0.0000000 0.0001200 0.0001060 0.0000000 -0.0004027
HZ20 0.0047296 0.0000000 0.0000000 0.0000701 0.0000000
HY9 HZ9 HX10 HY10 HZ10
HY9 0.2805241
HZ9 0.0000000 0.0276535
HX10 0.0002305 0.0000000 0.2053649
HY10 -0.0000590 0.0000000 -0.1742617 0.2805241
HZ10 0.0000000 -0.0011864 0.0000000 0.0000000 0.0276535
HX11 0.0011244 0.0000000 0.0019032 -0.0000057 0.0000000
HY11 -0.0008015 0.0000000 0.0001506 0.0011678 0.0000000
HZ11 0.0000000 0.0001456 0.0000000 0.0000000 -0.0051118
HX12 -0.0000057 0.0000000 0.0006090 0.0011244 0.0000000
HY12 0.0011678 0.0000000 -0.0006774 -0.0008015 0.0000000
HZ12 0.0000000 -0.0051118 0.0000000 0.0000000 0.0001456
CX13 0.0003649 0.0000000 -0.0003795 -0.0001407 0.0000000
CY13 0.0002345 0.0000000 -0.0004379 -0.0001238 0.0000000
CZ13 0.0000000 0.0003270 0.0000000 0.0000000 -0.0001129
CX14 -0.0001407 0.0000000 -0.0011433 0.0003649 0.0000000
CY14 -0.0001238 0.0000000 -0.0018377 0.0002345 0.0000000
CZ14 0.0000000 -0.0001129 0.0000000 0.0000000 0.0003270
HX15 0.0000179 0.0000000 -0.0000104 0.0000061 0.0000000
HY15 0.0001171 0.0000000 0.0000238 0.0000075 0.0000000
HZ15 0.0000000 -0.0000614 0.0000000 0.0000000 0.0000129
HX16 0.0000061 0.0000000 0.0000135 0.0000179 0.0000000
HY16 0.0000075 0.0000000 0.0000498 0.0001171 0.0000000
HZ16 0.0000000 0.0000129 0.0000000 0.0000000 -0.0000614
HX17 -0.0000361 0.0000000 0.0001214 0.0000294 0.0000000
HY17 0.0000306 0.0000000 -0.0000983 0.0000531 0.0000000
HZ17 0.0000000 0.0000081 0.0000000 0.0000000 0.0001391
HX18 0.0000294 0.0000000 -0.0000610 -0.0000361 0.0000000
HY18 0.0000531 0.0000000 0.0000991 0.0000306 0.0000000
HZ18 0.0000000 0.0001391 0.0000000 0.0000000 0.0000081
HX19 0.0000164 0.0000000 -0.0009345 -0.0003439 0.0000000
HY19 -0.0000101 0.0000000 -0.0004027 0.0004227 0.0000000
HZ19 0.0000000 -0.0000127 0.0000000 0.0000000 0.0002592
HX20 -0.0003439 0.0000000 0.0000111 0.0000164 0.0000000
HY20 0.0004227 0.0000000 -0.0000220 -0.0000101 0.0000000
HZ20 0.0000000 0.0002592 0.0000000 0.0000000 -0.0000127
HX11 HY11 HZ11 HX12 HY12
HX11 0.1080843
HY11 0.1146453 0.3753594
HZ11 0.0000000 0.0000000 0.0283645
HX12 0.0001199 -0.0001734 0.0000000 0.1080843
HY12 -0.0001734 -0.0001950 0.0000000 0.1146453 0.3753594
HZ12 0.0000000 0.0000000 -0.0010686 0.0000000 0.0000000
CX13 -0.0000775 -0.0000991 0.0000000 0.0000725 -0.0000199
CY13 -0.0002797 0.0001765 0.0000000 -0.0000488 -0.0000008
CZ13 0.0000000 0.0000000 0.0001199 0.0000000 0.0000000
CX14 0.0000725 -0.0000199 0.0000000 -0.0000775 -0.0000991
CY14 -0.0000488 -0.0000008 0.0000000 -0.0002797 0.0001765
CZ14 0.0000000 0.0000000 0.0000306 0.0000000 0.0000000
HX15 0.0002246 0.0007259 0.0000000 -0.0004530 0.0000093
HY15 -0.0003697 0.0000207 0.0000000 -0.0000557 0.0000335
HZ15 0.0000000 0.0000000 -0.0000352 0.0000000 0.0000000
HX16 -0.0004530 0.0000093 0.0000000 0.0002246 0.0007259
HY16 -0.0000557 0.0000335 0.0000000 -0.0003697 0.0000207
HZ16 0.0000000 0.0000000 -0.0002168 0.0000000 0.0000000
HX17 -0.0000165 0.0000109 0.0000000 -0.0000233 0.0000913
HY17 0.0000465 0.0000065 0.0000000 0.0000017 0.0000373
HZ17 0.0000000 0.0000000 0.0000058 0.0000000 0.0000000
HX18 -0.0000233 0.0000913 0.0000000 -0.0000165 0.0000109
HY18 0.0000017 0.0000373 0.0000000 0.0000465 0.0000065
HZ18 0.0000000 0.0000000 0.0003252 0.0000000 0.0000000
HX19 -0.0000546 -0.0000146 0.0000000 0.0001039 -0.0000851
HY19 -0.0000212 0.0000008 0.0000000 -0.0000303 -0.0000369
HZ19 0.0000000 0.0000000 0.0000202 0.0000000 0.0000000
HX20 0.0001039 -0.0000851 0.0000000 -0.0000546 -0.0000146
HY20 -0.0000303 -0.0000369 0.0000000 -0.0000212 0.0000008
HZ20 0.0000000 0.0000000 -0.0000937 0.0000000 0.0000000
HZ12 CX13 CY13 CZ13 CX14
HZ12 0.0283645
CX13 0.0000000 0.8950561
CY13 0.0000000 -0.1078196 0.8705854
CZ13 0.0000306 0.0000000 0.0000000 0.1136932
CX14 0.0000000 0.0001451 -0.0008049 0.0000000 0.8950561
CY14 0.0000000 -0.0008049 0.0004270 0.0000000 -0.1078196
CZ14 0.0001199 0.0000000 0.0000000 0.0000543 0.0000000
HX15 0.0000000 0.0081760 0.0324796 0.0000000 -0.0000856
HY15 0.0000000 -0.0095086 -0.0155146 0.0000000 -0.0000247
HZ15 -0.0002168 0.0000000 0.0000000 0.0056977 0.0000000
HX16 0.0000000 -0.0000856 -0.0003555 0.0000000 0.0081760
HY16 0.0000000 -0.0000247 0.0001204 0.0000000 -0.0095086
HZ16 -0.0000352 0.0000000 0.0000000 -0.0000059 0.0000000
HX17 0.0000000 0.0000470 0.0000382 0.0000000 -0.3800408
HY17 0.0000000 0.0000119 0.0000352 0.0000000 -0.1027265
HZ17 0.0003252 0.0000000 0.0000000 -0.0000169 0.0000000
HX18 0.0000000 -0.3800408 -0.0997054 0.0000000 0.0000470
HY18 0.0000000 -0.1027265 -0.1008592 0.0000000 0.0000119
HZ18 0.0000058 0.0000000 0.0000000 -0.0353898 0.0000000
HX19 0.0000000 0.0000348 0.0003827 0.0000000 -0.0841770
HY19 0.0000000 -0.0001363 -0.0001558 0.0000000 -0.0566117
HZ19 -0.0000937 0.0000000 0.0000000 -0.0000196 0.0000000
HX20 0.0000000 -0.0841770 -0.0582290 0.0000000 0.0000348
HY20 0.0000000 -0.0566117 -0.4012176 0.0000000 -0.0001363
HZ20 0.0000202 0.0000000 0.0000000 -0.0385667 0.0000000
CY14 CZ14 HX15 HY15 HZ15
CY14 0.8705854
CZ14 0.0000000 0.1136932
HX15 -0.0003555 0.0000000 0.0896397
HY15 0.0001204 0.0000000 0.0735315 0.3978568
HZ15 0.0000000 -0.0000059 0.0000000 0.0000000 0.0304608
HX16 0.0324796 0.0000000 0.0000227 -0.0000245 0.0000000
HY16 -0.0155146 0.0000000 -0.0000245 0.0000086 0.0000000
HZ16 0.0000000 0.0056977 0.0000000 0.0000000 0.0000147
HX17 -0.0997054 0.0000000 0.0000097 0.0000038 0.0000000
HY17 -0.1008592 0.0000000 -0.0000145 0.0000171 0.0000000
HZ17 0.0000000 -0.0353898 0.0000000 0.0000000 0.0000048
HX18 0.0000382 0.0000000 0.0016561 -0.0001278 0.0000000
HY18 0.0000352 0.0000000 -0.0000513 0.0018931 0.0000000
HZ18 0.0000000 -0.0000169 0.0000000 0.0000000 -0.0092941
HX19 -0.0582290 0.0000000 -0.0000277 0.0000322 0.0000000
HY19 -0.4012176 0.0000000 -0.0000464 -0.0000050 0.0000000
HZ19 0.0000000 -0.0385667 0.0000000 0.0000000 0.0000018
HX20 0.0003827 0.0000000 -0.0036836 0.0020733 0.0000000
HY20 -0.0001558 0.0000000 0.0022518 -0.0005567 0.0000000
HZ20 0.0000000 -0.0000196 0.0000000 0.0000000 0.0140510
HX16 HY16 HZ16 HX17 HY17
HX16 0.0896397
HY16 0.0735315 0.3978568
HZ16 0.0000000 0.0000000 0.0304608
HX17 0.0016561 -0.0001278 0.0000000 0.3924127
HY17 -0.0000513 0.0018931 0.0000000 0.1019477 0.0932540
HZ17 0.0000000 0.0000000 -0.0092941 0.0000000 0.0000000
HX18 0.0000097 0.0000038 0.0000000 -0.0000248 -0.0000164
HY18 -0.0000145 0.0000171 0.0000000 -0.0000164 -0.0000151
HZ18 0.0000000 0.0000000 0.0000048 0.0000000 0.0000000
HX19 -0.0036836 0.0020733 0.0000000 0.0019009 -0.0299167
HY19 0.0022518 -0.0005567 0.0000000 0.0075000 -0.0013307
HZ19 0.0000000 0.0000000 0.0140510 0.0000000 0.0000000
HX20 -0.0000277 0.0000322 0.0000000 0.0000040 0.0000382
HY20 -0.0000464 -0.0000050 0.0000000 0.0000334 0.0000199
HZ20 0.0000000 0.0000000 0.0000018 0.0000000 0.0000000
HZ17 HX18 HY18 HZ18 HX19
HZ17 0.0248659
HX18 0.0000000 0.3924127
HY18 0.0000000 0.1019477 0.0932540
HZ18 0.0000267 0.0000000 0.0000000 0.0248659
HX19 0.0000000 0.0000040 0.0000382 0.0000000 0.0754769
HY19 0.0000000 0.0000334 0.0000199 0.0000000 0.0577686
HZ19 0.0022693 0.0000000 0.0000000 -0.0000219 0.0000000
HX20 0.0000000 0.0019009 -0.0299167 0.0000000 0.0000233
HY20 0.0000000 0.0075000 -0.0013307 0.0000000 0.0000261
HZ20 -0.0000219 0.0000000 0.0000000 0.0022693 0.0000000
HY19 HZ19 HX20 HY20 HZ20
HY19 0.4151197
HZ19 0.0000000 0.0248729
HX20 0.0000261 0.0000000 0.0754769
HY20 -0.0000743 0.0000000 0.0577686 0.4151197
HZ20 0.0000000 0.0000098 0.0000000 0.0000000 0.0248729
Atomic Masses
1- 10 12.011000 12.011000 12.011000 12.011000 12.011000 12.011000 12.011000 12.011000 1.007940 1.007940
11- 20 1.007940 1.007940 12.011000 12.011000 1.007940 1.007940 1.007940 1.007940 1.007940 1.007940
Mass weighted Second Derivative Matrix
CX1 CY1 CZ1 CX2 CY2
CX1 0.0587555
CY1 0.0003224 0.0603813
CZ1 0.0000000 0.0000000 0.0131439
CX2 -0.0173895 0.0044123 0.0000000 0.0631541
CY2 0.0114839 -0.0220394 0.0000000 0.0046492 0.0684189
CZ2 0.0000000 0.0000000 -0.0055430 0.0000000 0.0000000
CX3 -0.0045749 0.0066918 0.0000000 -0.0314755 -0.0073930
CY3 0.0008512 0.0050912 0.0000000 0.0011719 -0.0128221
CZ3 0.0000000 0.0000000 0.0005831 0.0000000 0.0000000
CX4 0.0008647 0.0013120 0.0000000 -0.0013295 -0.0030789
CY4 0.0013120 -0.0069890 0.0000000 -0.0090543 0.0017590
CZ4 0.0000000 0.0000000 -0.0007455 0.0000000 0.0000000
CX5 -0.0013295 -0.0090543 0.0000000 -0.0063879 0.0022596
CY5 -0.0030789 0.0017590 0.0000000 0.0022596 -0.0006887
CZ5 0.0000000 0.0000000 0.0005764 0.0000000 0.0000000
CX6 -0.0129007 -0.0013968 0.0000000 0.0062366 -0.0004947
CY6 -0.0081233 -0.0265695 0.0000000 0.0044225 -0.0049933
CZ6 0.0000000 0.0000000 -0.0056160 0.0000000 0.0000000
CX7 -0.0197552 -0.0022382 0.0000000 -0.0037100 0.0005240
CY7 -0.0046970 -0.0102794 0.0000000 0.0026585 0.0005495
CZ7 0.0000000 0.0000000 -0.0052755 0.0000000 0.0000000
CX8 -0.0005069 -0.0000187 0.0000000 0.0008377 -0.0001373
CY8 0.0001284 -0.0000254 0.0000000 -0.0000672 -0.0005361
CZ8 0.0000000 0.0000000 -0.0000834 0.0000000 0.0000000
HX9 0.0036587 -0.0040205 0.0000000 -0.0004546 -0.0007341
HY9 0.0064034 -0.0042403 0.0000000 -0.0011830 -0.0010596
HZ9 0.0000000 0.0000000 0.0007941 0.0000000 0.0000000
HX10 -0.0011560 -0.0009773 0.0000000 -0.0039220 0.0082578
HY10 -0.0005194 0.0000394 0.0000000 -0.0032248 0.0025799
HZ10 0.0000000 0.0000000 0.0025431 0.0000000 0.0000000
HX11 0.0028688 0.0067618 0.0000000 -0.0306508 -0.0316937
HY11 -0.0038607 -0.0042288 0.0000000 -0.0316579 -0.1049909
HZ11 0.0000000 0.0000000 0.0007054 0.0000000 0.0000000
HX12 -0.0015076 0.0004284 0.0000000 -0.0001416 0.0001732
HY12 0.0000118 0.0003516 0.0000000 0.0002278 0.0003036
HZ12 0.0000000 0.0000000 0.0025297 0.0000000 0.0000000
CX13 -0.0040287 0.0018053 0.0000000 0.0002309 -0.0005805
CY13 0.0010793 0.0014449 0.0000000 -0.0005901 0.0000836
CZ13 0.0000000 0.0000000 0.0004555 0.0000000 0.0000000
CX14 0.0001538 0.0000657 0.0000000 -0.0001365 0.0001164
CY14 -0.0001634 0.0000045 0.0000000 0.0002478 -0.0000532
CZ14 0.0000000 0.0000000 -0.0000038 0.0000000 0.0000000
HX15 -0.0019595 -0.0091160 0.0000000 0.0004898 -0.0005741
HY15 0.0010901 -0.0007552 0.0000000 0.0006928 0.0003961
HZ15 0.0000000 0.0000000 0.0006742 0.0000000 0.0000000
HX16 0.0000513 -0.0000110 0.0000000 0.0001070 -0.0005009
HY16 0.0000160 0.0000626 0.0000000 0.0000383 -0.0000442
HZ16 0.0000000 0.0000000 0.0000337 0.0000000 0.0000000
HX17 0.0000336 0.0000449 0.0000000 0.0000041 -0.0000660
HY17 -0.0000187 0.0000149 0.0000000 -0.0000063 0.0000584
HZ17 0.0000000 0.0000000 0.0000434 0.0000000 0.0000000
HX18 -0.0000129 0.0007951 0.0000000 -0.0001133 -0.0001434
HY18 0.0003682 -0.0009534 0.0000000 0.0002624 0.0002317
HZ18 0.0000000 0.0000000 0.0037160 0.0000000 0.0000000
HX19 -0.0000189 0.0000375 0.0000000 0.0000131 -0.0000543
HY19 -0.0000309 -0.0000338 0.0000000 0.0000039 0.0001033
HZ19 0.0000000 0.0000000 -0.0000218 0.0000000 0.0000000
HX20 0.0004983 -0.0005068 0.0000000 0.0000431 -0.0000321
HY20 -0.0004036 0.0001528 0.0000000 -0.0000539 -0.0000276
HZ20 0.0000000 0.0000000 -0.0023593 0.0000000 0.0000000
CZ2 CX3 CY3 CZ3 CX4
CZ2 0.0117532
CX3 0.0000000 0.0663116
CY3 0.0000000 -0.0055359 0.0652831
CZ3 -0.0051966 0.0000000 0.0000000 0.0117578
CX4 0.0000000 -0.0129007 -0.0081233 0.0000000 0.0587555
CY4 0.0000000 -0.0013968 -0.0265695 0.0000000 0.0003224
CZ4 0.0005764 0.0000000 0.0000000 -0.0056160 0.0000000
CX5 0.0000000 0.0062366 0.0044225 0.0000000 -0.0173895
CY5 0.0000000 -0.0004947 -0.0049933 0.0000000 0.0114839
CZ5 -0.0005941 0.0000000 0.0000000 0.0005461 0.0000000
CX6 0.0000000 -0.0042411 -0.0035239 0.0000000 -0.0045749
CY6 0.0000000 -0.0035239 -0.0026496 0.0000000 0.0008512
CZ6 0.0005461 0.0000000 0.0000000 -0.0005323 0.0000000
CX7 0.0000000 0.0005766 0.0005221 0.0000000 -0.0005069
CY7 0.0000000 0.0000787 -0.0004105 0.0000000 0.0001284
CZ7 0.0003364 0.0000000 0.0000000 0.0006196 0.0000000
CX8 0.0000000 -0.0021050 -0.0017702 0.0000000 -0.0197552
CY8 0.0000000 -0.0027886 0.0001038 0.0000000 -0.0046970
CZ8 0.0005694 0.0000000 0.0000000 0.0002277 0.0000000
HX9 0.0000000 0.0000062 -0.0002852 0.0000000 -0.0011560
HY9 0.0000000 -0.0003001 0.0001284 0.0000000 -0.0005194
HZ9 0.0022105 0.0000000 0.0000000 -0.0002753 0.0000000
HX10 0.0000000 -0.0570772 0.0479445 0.0000000 0.0036587
HY10 0.0000000 0.0481195 -0.0788789 0.0000000 0.0064034
HZ10 0.0010758 0.0000000 0.0000000 -0.0115791 0.0000000
HX11 0.0000000 -0.0017193 -0.0095212 0.0000000 -0.0015076
HY11 0.0000000 0.0018127 0.0005029 0.0000000 0.0000118
HZ11 -0.0114504 0.0000000 0.0000000 0.0009579 0.0000000
HX12 0.0000000 -0.0010421 0.0007156 0.0000000 0.0028688
HY12 0.0000000 0.0011643 -0.0004532 0.0000000 -0.0038607
HZ12 -0.0002605 0.0000000 0.0000000 0.0021215 0.0000000
CX13 0.0000000 -0.0002717 -0.0000775 0.0000000 0.0001538
CY13 0.0000000 0.0001335 0.0001670 0.0000000 -0.0001634
CZ13 0.0001242 0.0000000 0.0000000 -0.0000047 0.0000000
CX14 0.0000000 0.0003303 0.0005543 0.0000000 -0.0040287
CY14 0.0000000 -0.0004186 -0.0004159 0.0000000 0.0010793
CZ14 -0.0000428 0.0000000 0.0000000 0.0000225 0.0000000
HX15 0.0000000 0.0000242 0.0000217 0.0000000 0.0000513
HY15 0.0000000 -0.0000010 -0.0000297 0.0000000 0.0000160
HZ15 -0.0002893 0.0000000 0.0000000 -0.0000223 0.0000000
HX16 0.0000000 -0.0015072 0.0005381 0.0000000 -0.0019595
HY16 0.0000000 0.0000153 0.0001898 0.0000000 0.0010901
HZ16 0.0000180 0.0000000 0.0000000 0.0007183 0.0000000
HX17 0.0000000 0.0001358 0.0000622 0.0000000 -0.0000129
HY17 0.0000000 -0.0000383 -0.0001526 0.0000000 0.0003682
HZ17 -0.0000961 0.0000000 0.0000000 -0.0001246 0.0000000
HX18 0.0000000 -0.0000570 0.0001215 0.0000000 0.0000336
HY18 0.0000000 0.0000170 -0.0000751 0.0000000 -0.0000187
HZ18 0.0000085 0.0000000 0.0000000 -0.0002599 0.0000000
HX19 0.0000000 -0.0005536 0.0001443 0.0000000 0.0004983
HY19 0.0000000 -0.0002304 0.0001732 0.0000000 -0.0004036
HZ19 0.0000522 0.0000000 0.0000000 0.0000866 0.0000000
HX20 0.0000000 0.0000470 -0.0000130 0.0000000 -0.0000189
HY20 0.0000000 0.0000045 -0.0000560 0.0000000 -0.0000309
HZ20 -0.0000000 0.0000000 0.0000000 0.0000668 0.0000000
CY4 CZ4 CX5 CY5 CZ5
CY4 0.0603813
CZ4 0.0000000 0.0131439
CX5 0.0044123 0.0000000 0.0631541
CY5 -0.0220394 0.0000000 0.0046492 0.0684189
CZ5 0.0000000 -0.0055430 0.0000000 0.0000000 0.0117532
CX6 0.0066918 0.0000000 -0.0314755 -0.0073930 0.0000000
CY6 0.0050912 0.0000000 0.0011719 -0.0128221 0.0000000
CZ6 0.0000000 0.0005831 0.0000000 0.0000000 -0.0051966
CX7 -0.0000187 0.0000000 0.0008377 -0.0001373 0.0000000
CY7 -0.0000254 0.0000000 -0.0000672 -0.0005361 0.0000000
CZ7 0.0000000 -0.0000834 0.0000000 0.0000000 0.0005694
CX8 -0.0022382 0.0000000 -0.0037100 0.0005240 0.0000000
CY8 -0.0102794 0.0000000 0.0026585 0.0005495 0.0000000
CZ8 0.0000000 -0.0052755 0.0000000 0.0000000 0.0003364
HX9 -0.0009773 0.0000000 -0.0039220 0.0082578 0.0000000
HY9 0.0000394 0.0000000 -0.0032248 0.0025799 0.0000000
HZ9 0.0000000 0.0025431 0.0000000 0.0000000 0.0010758
HX10 -0.0040205 0.0000000 -0.0004546 -0.0007341 0.0000000
HY10 -0.0042403 0.0000000 -0.0011830 -0.0010596 0.0000000
HZ10 0.0000000 0.0007941 0.0000000 0.0000000 0.0022105
HX11 0.0004284 0.0000000 -0.0001416 0.0001732 0.0000000
HY11 0.0003516 0.0000000 0.0002278 0.0003036 0.0000000
HZ11 0.0000000 0.0025297 0.0000000 0.0000000 -0.0002605
HX12 0.0067618 0.0000000 -0.0306508 -0.0316937 0.0000000
HY12 -0.0042288 0.0000000 -0.0316579 -0.1049909 0.0000000
HZ12 0.0000000 0.0007054 0.0000000 0.0000000 -0.0114504
CX13 0.0000657 0.0000000 -0.0001365 0.0001164 0.0000000
CY13 0.0000045 0.0000000 0.0002478 -0.0000532 0.0000000
CZ13 0.0000000 -0.0000038 0.0000000 0.0000000 -0.0000428
CX14 0.0018053 0.0000000 0.0002309 -0.0005805 0.0000000
CY14 0.0014449 0.0000000 -0.0005901 0.0000836 0.0000000
CZ14 0.0000000 0.0004555 0.0000000 0.0000000 0.0001242
HX15 -0.0000110 0.0000000 0.0001070 -0.0005009 0.0000000
HY15 0.0000626 0.0000000 0.0000383 -0.0000442 0.0000000
HZ15 0.0000000 0.0000337 0.0000000 0.0000000 0.0000180
HX16 -0.0091160 0.0000000 0.0004898 -0.0005741 0.0000000
HY16 -0.0007552 0.0000000 0.0006928 0.0003961 0.0000000
HZ16 0.0000000 0.0006742 0.0000000 0.0000000 -0.0002893
HX17 0.0007951 0.0000000 -0.0001133 -0.0001434 0.0000000
HY17 -0.0009534 0.0000000 0.0002624 0.0002317 0.0000000
HZ17 0.0000000 0.0037160 0.0000000 0.0000000 0.0000085
HX18 0.0000449 0.0000000 0.0000041 -0.0000660 0.0000000
HY18 0.0000149 0.0000000 -0.0000063 0.0000584 0.0000000
HZ18 0.0000000 0.0000434 0.0000000 0.0000000 -0.0000961
HX19 -0.0005068 0.0000000 0.0000431 -0.0000321 0.0000000
HY19 0.0001528 0.0000000 -0.0000539 -0.0000276 0.0000000
HZ19 0.0000000 -0.0023593 0.0000000 0.0000000 -0.0000000
HX20 0.0000375 0.0000000 0.0000131 -0.0000543 0.0000000
HY20 -0.0000338 0.0000000 0.0000039 0.0001033 0.0000000
HZ20 0.0000000 -0.0000218 0.0000000 0.0000000 0.0000522
CX6 CY6 CZ6 CX7 CY7
CX6 0.0663116
CY6 -0.0055359 0.0652831
CZ6 0.0000000 0.0000000 0.0117578
CX7 -0.0021050 -0.0017702 0.0000000 0.0645487
CY7 -0.0027886 0.0001038 0.0000000 -0.0119144 0.0732085
CZ7 0.0000000 0.0000000 0.0002277 0.0000000 0.0000000
CX8 0.0005766 0.0005221 0.0000000 0.0002664 -0.0000553
CY8 0.0000787 -0.0004105 0.0000000 -0.0000553 -0.0000304
CZ8 0.0000000 0.0000000 0.0006196 0.0000000 0.0000000
HX9 -0.0570772 0.0479445 0.0000000 -0.0000214 0.0003692
HY9 0.0481195 -0.0788789 0.0000000 0.0004864 0.0003855
HZ9 0.0000000 0.0000000 -0.0115791 0.0000000 0.0000000
HX10 0.0000062 -0.0002852 0.0000000 -0.0000862 0.0003690
HY10 -0.0003001 0.0001284 0.0000000 -0.0000614 0.0001231
HZ10 0.0000000 0.0000000 -0.0002753 0.0000000 0.0000000
HX11 -0.0010421 0.0007156 0.0000000 0.0003804 0.0005782
HY11 0.0011643 -0.0004532 0.0000000 -0.0006495 0.0004931
HZ11 0.0000000 0.0000000 0.0021215 0.0000000 0.0000000
HX12 -0.0017193 -0.0095212 0.0000000 0.0000562 -0.0004459
HY12 0.0018127 0.0005029 0.0000000 0.0000254 0.0000244
HZ12 0.0000000 0.0000000 0.0009579 0.0000000 0.0000000
CX13 0.0003303 0.0005543 0.0000000 -0.0326354 0.0212037
CY13 -0.0004186 -0.0004159 0.0000000 0.0192866 -0.0306743
CZ13 0.0000000 0.0000000 0.0000225 0.0000000 0.0000000
CX14 -0.0002717 -0.0000775 0.0000000 -0.0000783 0.0000177
CY14 0.0001335 0.0001670 0.0000000 0.0001250 -0.0000052
CZ14 0.0000000 0.0000000 -0.0000047 0.0000000 0.0000000
HX15 -0.0015072 0.0005381 0.0000000 -0.0246659 -0.0215225
HY15 0.0000153 0.0001898 0.0000000 -0.0207104 -0.1102188
HZ15 0.0000000 0.0000000 0.0007183 0.0000000 0.0000000
HX16 0.0000242 0.0000217 0.0000000 0.0000184 -0.0000271
HY16 -0.0000010 -0.0000297 0.0000000 0.0000043 0.0000365
HZ16 0.0000000 0.0000000 -0.0000223 0.0000000 0.0000000
HX17 -0.0000570 0.0001215 0.0000000 -0.0000153 -0.0000296
HY17 0.0000170 -0.0000751 0.0000000 -0.0000049 -0.0000237
HZ17 0.0000000 0.0000000 -0.0002599 0.0000000 0.0000000
HX18 0.0001358 0.0000622 0.0000000 -0.0045692 -0.0035924
HY18 -0.0000383 -0.0001526 0.0000000 0.0082378 0.0028708
HZ18 0.0000000 0.0000000 -0.0001246 0.0000000 0.0000000
HX19 0.0000470 -0.0000130 0.0000000 -0.0000083 0.0000716
HY19 0.0000045 -0.0000560 0.0000000 0.0000345 0.0000305
HZ19 0.0000000 0.0000000 0.0000668 0.0000000 0.0000000
HX20 -0.0005536 0.0001443 0.0000000 0.0032334 0.0084726
HY20 -0.0002304 0.0001732 0.0000000 -0.0022870 -0.0038417
HZ20 0.0000000 0.0000000 0.0000866 0.0000000 0.0000000
CZ7 CX8 CY8 CZ8 HX9
CZ7 0.0115318
CX8 0.0000000 0.0645487
CY8 0.0000000 -0.0119144 0.0732085
CZ8 -0.0000892 0.0000000 0.0000000 0.0115318
HX9 0.0000000 -0.0000862 0.0003690 0.0000000 0.2037471
HY9 0.0000000 -0.0000614 0.0001231 0.0000000 -0.1728889
HZ9 -0.0011249 0.0000000 0.0000000 0.0000156 0.0000000
HX10 0.0000000 -0.0000214 0.0003692 0.0000000 -0.0000259
HY10 0.0000000 0.0004864 0.0003855 0.0000000 0.0002287
HZ10 0.0000156 0.0000000 0.0000000 -0.0011249 0.0000000
HX11 0.0000000 0.0000562 -0.0004459 0.0000000 0.0006042
HY11 0.0000000 0.0000254 0.0000244 0.0000000 -0.0006721
HZ11 -0.0011105 0.0000000 0.0000000 0.0000444 0.0000000
HX12 0.0000000 0.0003804 0.0005782 0.0000000 0.0018882
HY12 0.0000000 -0.0006495 0.0004931 0.0000000 0.0001495
HZ12 0.0000444 0.0000000 0.0000000 -0.0011105 0.0000000
CX13 0.0000000 -0.0000783 0.0000177 0.0000000 -0.0003286
CY13 0.0000000 0.0001250 -0.0000052 0.0000000 -0.0005282
CZ13 -0.0043718 0.0000000 0.0000000 0.0000068 0.0000000
CX14 0.0000000 -0.0326354 0.0212037 0.0000000 -0.0001091
CY14 0.0000000 0.0192866 -0.0306743 0.0000000 -0.0001258
CZ14 0.0000068 0.0000000 0.0000000 -0.0043718 0.0000000
HX15 0.0000000 0.0000184 -0.0000271 0.0000000 0.0000134
HY15 0.0000000 0.0000043 0.0000365 0.0000000 0.0000494
HZ15 -0.0128180 0.0000000 0.0000000 0.0000081 0.0000000
HX16 0.0000000 -0.0246659 -0.0215225 0.0000000 -0.0000103
HY16 0.0000000 -0.0207104 -0.1102188 0.0000000 0.0000236
HZ16 0.0000081 0.0000000 0.0000000 -0.0128180 0.0000000
HX17 0.0000000 -0.0045692 -0.0035924 0.0000000 -0.0000605
HY17 0.0000000 0.0082378 0.0028708 0.0000000 0.0000983
HZ17 -0.0000019 0.0000000 0.0000000 0.0016228 0.0000000
HX18 0.0000000 -0.0000153 -0.0000296 0.0000000 0.0001204
HY18 0.0000000 -0.0000049 -0.0000237 0.0000000 -0.0000975
HZ18 0.0016228 0.0000000 0.0000000 -0.0000019 0.0000000
HX19 0.0000000 0.0032334 0.0084726 0.0000000 0.0000111
HY19 0.0000000 -0.0022870 -0.0038417 0.0000000 -0.0000218
HZ19 0.0000201 0.0000000 0.0000000 0.0013593 0.0000000
HX20 0.0000000 -0.0000083 0.0000716 0.0000000 -0.0009272
HY20 0.0000000 0.0000345 0.0000305 0.0000000 -0.0003995
HZ20 0.0013593 0.0000000 0.0000000 0.0000201 0.0000000
HY9 HZ9 HX10 HY10 HZ10
HY9 0.2783143
HZ9 0.0000000 0.0274356
HX10 0.0002287 0.0000000 0.2037471
HY10 -0.0000585 0.0000000 -0.1728889 0.2783143
HZ10 0.0000000 -0.0011771 0.0000000 0.0000000 0.0274356
HX11 0.0011155 0.0000000 0.0018882 -0.0000057 0.0000000
HY11 -0.0007952 0.0000000 0.0001495 0.0011586 0.0000000
HZ11 0.0000000 0.0001445 0.0000000 0.0000000 -0.0050715
HX12 -0.0000057 0.0000000 0.0006042 0.0011155 0.0000000
HY12 0.0011586 0.0000000 -0.0006721 -0.0007952 0.0000000
HZ12 0.0000000 -0.0050715 0.0000000 0.0000000 0.0001445
CX13 0.0001049 0.0000000 -0.0001091 -0.0000404 0.0000000
CY13 0.0000674 0.0000000 -0.0001258 -0.0000356 0.0000000
CZ13 0.0000000 0.0000940 0.0000000 0.0000000 -0.0000324
CX14 -0.0000404 0.0000000 -0.0003286 0.0001049 0.0000000
CY14 -0.0000356 0.0000000 -0.0005282 0.0000674 0.0000000
CZ14 0.0000000 -0.0000324 0.0000000 0.0000000 0.0000940
HX15 0.0000178 0.0000000 -0.0000103 0.0000061 0.0000000
HY15 0.0001162 0.0000000 0.0000236 0.0000075 0.0000000
HZ15 0.0000000 -0.0000609 0.0000000 0.0000000 0.0000128
HX16 0.0000061 0.0000000 0.0000134 0.0000178 0.0000000
HY16 0.0000075 0.0000000 0.0000494 0.0001162 0.0000000
HZ16 0.0000000 0.0000128 0.0000000 0.0000000 -0.0000609
HX17 -0.0000358 0.0000000 0.0001204 0.0000292 0.0000000
HY17 0.0000304 0.0000000 -0.0000975 0.0000527 0.0000000
HZ17 0.0000000 0.0000080 0.0000000 0.0000000 0.0001380
HX18 0.0000292 0.0000000 -0.0000605 -0.0000358 0.0000000
HY18 0.0000527 0.0000000 0.0000983 0.0000304 0.0000000
HZ18 0.0000000 0.0001380 0.0000000 0.0000000 0.0000080
HX19 0.0000163 0.0000000 -0.0009272 -0.0003412 0.0000000
HY19 -0.0000100 0.0000000 -0.0003995 0.0004194 0.0000000
HZ19 0.0000000 -0.0000126 0.0000000 0.0000000 0.0002572
HX20 -0.0003412 0.0000000 0.0000111 0.0000163 0.0000000
HY20 0.0004194 0.0000000 -0.0000218 -0.0000100 0.0000000
HZ20 0.0000000 0.0002572 0.0000000 0.0000000 -0.0000126
HX11 HY11 HZ11 HX12 HY12
HX11 0.1072329
HY11 0.1137422 0.3724026
HZ11 0.0000000 0.0000000 0.0281411
HX12 0.0001189 -0.0001721 0.0000000 0.1072329
HY12 -0.0001721 -0.0001935 0.0000000 0.1137422 0.3724026
HZ12 0.0000000 0.0000000 -0.0010602 0.0000000 0.0000000
CX13 -0.0000223 -0.0000285 0.0000000 0.0000208 -0.0000057
CY13 -0.0000804 0.0000507 0.0000000 -0.0000140 -0.0000002
CZ13 0.0000000 0.0000000 0.0000345 0.0000000 0.0000000
CX14 0.0000208 -0.0000057 0.0000000 -0.0000223 -0.0000285
CY14 -0.0000140 -0.0000002 0.0000000 -0.0000804 0.0000507
CZ14 0.0000000 0.0000000 0.0000088 0.0000000 0.0000000
HX15 0.0002229 0.0007201 0.0000000 -0.0004494 0.0000092
HY15 -0.0003668 0.0000205 0.0000000 -0.0000552 0.0000333
HZ15 0.0000000 0.0000000 -0.0000350 0.0000000 0.0000000
HX16 -0.0004494 0.0000092 0.0000000 0.0002229 0.0007201
HY16 -0.0000552 0.0000333 0.0000000 -0.0003668 0.0000205
HZ16 0.0000000 0.0000000 -0.0002151 0.0000000 0.0000000
HX17 -0.0000164 0.0000108 0.0000000 -0.0000231 0.0000906
HY17 0.0000461 0.0000064 0.0000000 0.0000017 0.0000370
HZ17 0.0000000 0.0000000 0.0000057 0.0000000 0.0000000
HX18 -0.0000231 0.0000906 0.0000000 -0.0000164 0.0000108
HY18 0.0000017 0.0000370 0.0000000 0.0000461 0.0000064
HZ18 0.0000000 0.0000000 0.0003226 0.0000000 0.0000000
HX19 -0.0000542 -0.0000145 0.0000000 0.0001031 -0.0000844
HY19 -0.0000210 0.0000007 0.0000000 -0.0000300 -0.0000366
HZ19 0.0000000 0.0000000 0.0000201 0.0000000 0.0000000
HX20 0.0001031 -0.0000844 0.0000000 -0.0000542 -0.0000145
HY20 -0.0000300 -0.0000366 0.0000000 -0.0000210 0.0000007
HZ20 0.0000000 0.0000000 -0.0000929 0.0000000 0.0000000
HZ12 CX13 CY13 CZ13 CX14
HZ12 0.0281411
CX13 0.0000000 0.0745197
CY13 0.0000000 -0.0089767 0.0724823
CZ13 0.0000088 0.0000000 0.0000000 0.0094658
CX14 0.0000000 0.0000121 -0.0000670 0.0000000 0.0745197
CY14 0.0000000 -0.0000670 0.0000355 0.0000000 -0.0089767
CZ14 0.0000345 0.0000000 0.0000000 0.0000045 0.0000000
HX15 0.0000000 0.0023498 0.0093348 0.0000000 -0.0000246
HY15 0.0000000 -0.0027328 -0.0044589 0.0000000 -0.0000071
HZ15 -0.0002151 0.0000000 0.0000000 0.0016375 0.0000000
HX16 0.0000000 -0.0000246 -0.0001022 0.0000000 0.0023498
HY16 0.0000000 -0.0000071 0.0000346 0.0000000 -0.0027328
HZ16 -0.0000350 0.0000000 0.0000000 -0.0000017 0.0000000
HX17 0.0000000 0.0000135 0.0000110 0.0000000 -0.1092253
HY17 0.0000000 0.0000034 0.0000101 0.0000000 -0.0295240
HZ17 0.0003226 0.0000000 0.0000000 -0.0000048 0.0000000
HX18 0.0000000 -0.1092253 -0.0286558 0.0000000 0.0000135
HY18 0.0000000 -0.0295240 -0.0289873 0.0000000 0.0000034
HZ18 0.0000057 0.0000000 0.0000000 -0.0101712 0.0000000
HX19 0.0000000 0.0000100 0.0001100 0.0000000 -0.0241928
HY19 0.0000000 -0.0000392 -0.0000448 0.0000000 -0.0162704
HZ19 -0.0000929 0.0000000 0.0000000 -0.0000056 0.0000000
HX20 0.0000000 -0.0241928 -0.0167353 0.0000000 0.0000100
HY20 0.0000000 -0.0162704 -0.1153116 0.0000000 -0.0000392
HZ20 0.0000201 0.0000000 0.0000000 -0.0110842 0.0000000
CY14 CZ14 HX15 HY15 HZ15
CY14 0.0724823
CZ14 0.0000000 0.0094658
HX15 -0.0001022 0.0000000 0.0889336
HY15 0.0000346 0.0000000 0.0729522 0.3947227
HZ15 0.0000000 -0.0000017 0.0000000 0.0000000 0.0302208
HX16 0.0093348 0.0000000 0.0000225 -0.0000243 0.0000000
HY16 -0.0044589 0.0000000 -0.0000243 0.0000086 0.0000000
HZ16 0.0000000 0.0016375 0.0000000 0.0000000 0.0000146
HX17 -0.0286558 0.0000000 0.0000096 0.0000038 0.0000000
HY17 -0.0289873 0.0000000 -0.0000144 0.0000169 0.0000000
HZ17 0.0000000 -0.0101712 0.0000000 0.0000000 0.0000048
HX18 0.0000110 0.0000000 0.0016430 -0.0001267 0.0000000
HY18 0.0000101 0.0000000 -0.0000509 0.0018782 0.0000000
HZ18 0.0000000 -0.0000048 0.0000000 0.0000000 -0.0092209
HX19 -0.0167353 0.0000000 -0.0000275 0.0000319 0.0000000
HY19 -0.1153116 0.0000000 -0.0000461 -0.0000050 0.0000000
HZ19 0.0000000 -0.0110842 0.0000000 0.0000000 0.0000018
HX20 0.0001100 0.0000000 -0.0036546 0.0020569 0.0000000
HY20 -0.0000448 0.0000000 0.0022340 -0.0005523 0.0000000
HZ20 0.0000000 -0.0000056 0.0000000 0.0000000 0.0139404
HX16 HY16 HZ16 HX17 HY17
HX16 0.0889336
HY16 0.0729522 0.3947227
HZ16 0.0000000 0.0000000 0.0302208
HX17 0.0016430 -0.0001267 0.0000000 0.3893214
HY17 -0.0000509 0.0018782 0.0000000 0.1011446 0.0925194
HZ17 0.0000000 0.0000000 -0.0092209 0.0000000 0.0000000
HX18 0.0000096 0.0000038 0.0000000 -0.0000246 -0.0000162
HY18 -0.0000144 0.0000169 0.0000000 -0.0000162 -0.0000150
HZ18 0.0000000 0.0000000 0.0000048 0.0000000 0.0000000
HX19 -0.0036546 0.0020569 0.0000000 0.0018859 -0.0296810
HY19 0.0022340 -0.0005523 0.0000000 0.0074409 -0.0013202
HZ19 0.0000000 0.0000000 0.0139404 0.0000000 0.0000000
HX20 -0.0000275 0.0000319 0.0000000 0.0000040 0.0000379
HY20 -0.0000461 -0.0000050 0.0000000 0.0000331 0.0000197
HZ20 0.0000000 0.0000000 0.0000018 0.0000000 0.0000000
HZ17 HX18 HY18 HZ18 HX19
HZ17 0.0246700
HX18 0.0000000 0.3893214
HY18 0.0000000 0.1011446 0.0925194
HZ18 0.0000264 0.0000000 0.0000000 0.0246700
HX19 0.0000000 0.0000040 0.0000379 0.0000000 0.0748824
HY19 0.0000000 0.0000331 0.0000197 0.0000000 0.0573135
HZ19 0.0022514 0.0000000 0.0000000 -0.0000217 0.0000000
HX20 0.0000000 0.0018859 -0.0296810 0.0000000 0.0000231
HY20 0.0000000 0.0074409 -0.0013202 0.0000000 0.0000258
HZ20 -0.0000217 0.0000000 0.0000000 0.0022514 0.0000000
HY19 HZ19 HX20 HY20 HZ20
HY19 0.4118496
HZ19 0.0000000 0.0246770
HX20 0.0000258 0.0000000 0.0748824
HY20 -0.0000737 0.0000000 0.0573135 0.4118496
HZ20 0.0000000 0.0000097 0.0000000 0.0000000 0.0246770
Mass Weighted 2nd Derivative Matrix Eigenvalues
1- 10 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000096 0.000264 0.000873 0.001458
11- 20 0.002813 0.003397 0.006299 0.006786 0.008277 0.009208 0.013071 0.016296 0.017173 0.018832
21- 30 0.020744 0.024806 0.028215 0.030202 0.030377 0.036235 0.036247 0.039200 0.040637 0.043551
31- 40 0.046528 0.046541 0.047360 0.048106 0.054529 0.060177 0.062719 0.063612 0.069142 0.074416
41- 50 0.079017 0.079039 0.086431 0.094597 0.095710 0.101854 0.108145 0.114343 0.125672 0.125753
51- 60 0.436500 0.436688 0.447018 0.447030 0.449035 0.449946 0.454659 0.455439 0.476253 0.476257
Mass Weighted 2nd Derivative Matrix Eigenvectors
1 2 3 4 5 6 7 8
1 0.2764649 -0.1215681 0.0137938 0.0047157 -0.0215024 -0.0340130 0.0000000 -0.0000000
2 0.0209763 0.0039650 -0.1298359 -0.1222065 0.2947489 0.0392804 -0.0000000 0.0000000
3 -0.0236563 -0.0944434 0.2723128 -0.0299158 0.0840606 0.1984192 -0.1555627 -0.1888768
4 0.3256059 -0.0285217 0.0586009 0.0366260 -0.0684859 -0.0206440 -0.0000000 -0.0000000
5 0.0632152 0.0839426 -0.0913222 -0.0947783 0.2543645 0.0507717 -0.0000000 0.0000000
6 -0.0032467 -0.1357073 0.0955124 0.0527676 -0.0013678 0.5055657 -0.2009628 0.0904223
7 0.3152352 -0.0481583 0.0491447 0.0298916 -0.0585704 -0.0234654 -0.0000000 -0.0000000
8 0.1262423 0.2032816 -0.0338538 -0.0538510 0.1941046 0.0679184 -0.0000000 -0.0000000
9 -0.0028651 -0.1205221 0.0275260 0.2035985 0.0423824 0.4200756 -0.1876721 0.2909940
10 0.2550112 -0.1621898 -0.0057678 -0.0092155 -0.0009906 -0.0398495 0.0000000 -0.0000000
11 0.1499992 0.2482643 -0.0121921 -0.0384242 0.1713907 0.0743815 -0.0000000 -0.0000000
12 -0.0229555 -0.0631527 0.1336610 0.2789238 0.1740793 0.0219586 -0.1555627 0.1888768
13 0.2058701 -0.2552362 -0.0505748 -0.0411257 0.0459929 -0.0532185 0.0000000 -0.0000000
14 0.1077603 0.1682867 -0.0507058 -0.0658525 0.2117751 0.0628903 -0.0000000 -0.0000000
15 -0.0433651 -0.0218889 0.3104614 0.1962404 0.2595077 -0.2851879 -0.2009628 -0.0904223
16 0.2162409 -0.2355996 -0.0411187 -0.0343913 0.0360775 -0.0503971 0.0000000 -0.0000000
17 0.0447332 0.0489477 -0.1081742 -0.1067797 0.2720350 0.0457436 -0.0000000 0.0000000
18 -0.0437467 -0.0370740 0.3784478 0.0454096 0.2157576 -0.1996978 -0.1876721 -0.2909940
19 0.2900629 -0.0958209 0.0261925 0.0135457 -0.0345033 -0.0303136 0.0000000 -0.0000000
20 -0.0458760 -0.1226168 -0.1907921 -0.1656177 0.3586660 0.0210930 -0.0000000 0.0000000
21 -0.0231277 -0.1129325 0.3383474 -0.1907528 0.0323408 0.3059762 -0.0401440 -0.3049187
22 0.2414132 -0.1879369 -0.0181665 -0.0180454 0.0120104 -0.0435489 0.0000000 -0.0000000
23 0.2168514 0.3748461 0.0487641 0.0049870 0.1074737 0.0925689 -0.0000000 0.0000000
24 -0.0234841 -0.0446636 0.0676265 0.4397608 0.2257991 -0.0855984 -0.0401440 0.3049187
25 0.0513470 -0.0896366 -0.0222104 -0.0172972 0.0212503 -0.0176722 0.0000000 -0.0000000
26 0.0038933 -0.0029852 -0.0396023 -0.0368192 0.0874720 0.0107850 -0.0000000 -0.0000000
27 -0.0173220 -0.0011974 0.1493270 -0.0043454 0.0823677 -0.1286321 -0.0584123 -0.1583664
28 0.1026143 0.0074359 0.0245354 0.0159937 -0.0277662 -0.0037247 -0.0000000 -0.0000000
29 0.0456359 0.0760525 -0.0015412 -0.0097133 0.0475622 0.0221412 -0.0000000 -0.0000000
30 0.0038192 -0.0444560 -0.0317220 0.0764795 -0.0075881 0.1924725 -0.0584123 0.1583664
31 0.1079213 0.0174844 0.0293744 0.0194399 -0.0328401 -0.0022810 -0.0000000 -0.0000000
32 0.0132836 0.0147949 -0.0310402 -0.0307215 0.0784940 0.0133397 -0.0000000 0.0000000
33 0.0036174 -0.0522356 0.0032144 -0.0009376 -0.0300118 0.2362485 -0.0626542 0.0528111
34 0.0460400 -0.0996851 -0.0270493 -0.0207434 0.0263243 -0.0191160 0.0000000 -0.0000000
35 0.0362456 0.0582724 -0.0101034 -0.0158110 0.0565402 0.0195866 -0.0000000 -0.0000000
36 -0.0171202 0.0065822 0.1143906 0.0730718 0.1047914 -0.1724081 -0.0626542 -0.0528111
37 0.2491918 -0.1732084 -0.0110739 -0.0129943 0.0045733 -0.0414327 0.0000000 -0.0000000
38 -0.0914818 -0.2089694 -0.2323757 -0.1952323 0.4022694 0.0086858 -0.0000000 0.0000000
39 -0.0407852 -0.0795561 0.5007263 -0.2840246 0.0996471 0.0535295 0.5229504 0.3222898
40 0.2822842 -0.1105494 0.0190999 0.0084946 -0.0270662 -0.0324298 0.0000000 -0.0000000
41 0.2624572 0.4611987 0.0903477 0.0346016 0.0638702 0.1049761 -0.0000000 0.0000000
42 -0.0058266 -0.0780400 -0.0947524 0.5330326 0.1584928 0.1668483 0.5229504 -0.3222898
43 0.0981799 -0.0009604 0.0204921 0.0131142 -0.0235265 -0.0049311 -0.0000000 -0.0000000
44 -0.0165453 -0.0416848 -0.0582384 -0.0500913 0.1070133 0.0052246 -0.0000000 0.0000000
45 -0.0018268 -0.0459874 0.0696663 -0.0675163 -0.0207482 0.1815265 -0.1136720 -0.2492763
46 0.0557813 -0.0812403 -0.0181671 -0.0144177 0.0170106 -0.0164658 0.0000000 -0.0000000
47 0.0660745 0.1147522 0.0170948 0.0035588 0.0280209 0.0277016 -0.0000000 0.0000000
48 -0.0116760 0.0003340 0.0479387 0.1396504 0.0955278 -0.1176861 -0.1136720 0.2492763
49 0.0775582 -0.0400068 0.0016891 -0.0002767 -0.0038102 -0.0105413 0.0000000 -0.0000000
50 0.0898690 0.1598059 0.0387907 0.0190099 0.0052712 0.0341750 -0.0000000 0.0000000
51 -0.0023006 -0.0174951 -0.0378405 0.1881657 0.0594851 0.0169676 0.1728689 -0.0637593
52 0.0764031 -0.0421940 0.0006359 -0.0010268 -0.0027057 -0.0108556 0.0000000 -0.0000000
53 -0.0403397 -0.0867386 -0.0799342 -0.0655424 0.1297630 -0.0012487 0.0000000 0.0000000
54 -0.0112022 -0.0281583 0.1554455 -0.1160315 0.0152945 0.0468729 0.1728689 0.0637593
55 0.0960532 -0.0049872 0.0185530 0.0117332 -0.0214931 -0.0055097 -0.0000000 0.0000000
56 0.0737235 0.1292353 0.0240692 0.0085257 0.0207077 0.0297826 -0.0000000 0.0000000
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27 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
28 0.0175088 -0.0332323 0.4114786 -0.3285343 -0.1181109 -0.2102698 -0.0606747 0.2936890
29 -0.0406402 -0.0897644 0.2474440 -0.2852168 -0.0556531 -0.1032717 -0.0424735 0.2577351
30 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
31 -0.1877369 -0.0478797 -0.3262498 0.4324325 -0.3259791 0.0553353 -0.1710136 0.3932589
32 0.0313129 -0.0188091 0.0713367 -0.1844705 0.1066960 0.0535976 0.0398294 -0.1418637
33 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
34 -0.1877369 0.0478797 -0.3262498 -0.4324325 -0.3259791 -0.0553353 -0.1710136 -0.3932589
35 0.0313129 0.0188091 0.0713367 0.1844705 0.1066960 -0.0535976 0.0398294 0.1418637
36 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
37 -0.2023693 0.2433030 0.0829805 -0.0067514 -0.0617695 -0.0459665 0.0409616 0.0368108
38 -0.1345624 0.1234980 0.0166894 -0.0292347 0.0302176 0.0774735 0.0920993 0.0837012
39 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
40 -0.2023693 -0.2433030 0.0829805 0.0067514 -0.0617695 0.0459665 0.0409616 -0.0368108
41 -0.1345624 -0.1234980 0.0166894 0.0292347 0.0302176 -0.0774735 0.0920993 -0.0837012
42 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
43 0.2705130 -0.2485283 -0.0263361 0.0874175 -0.1915277 -0.2181975 -0.0595393 0.0672395
44 -0.0140098 0.0135987 -0.0031062 0.0089161 0.0005692 -0.0183012 -0.0455527 -0.0605088
45 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
46 0.2705130 0.2485283 -0.0263361 -0.0874175 -0.1915277 0.2181975 -0.0595393 -0.0672395
47 -0.0140098 -0.0135987 -0.0031062 -0.0089161 0.0005692 0.0183012 -0.0455527 0.0605088
48 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
49 -0.1722676 -0.1916580 0.0611420 0.0084677 -0.0313023 0.0082434 0.0375611 -0.0306147
50 0.3302892 0.3537641 -0.1117522 -0.0161076 0.0394258 0.0104827 -0.0634788 0.0446250
51 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
52 -0.1722676 0.1916580 0.0611420 -0.0084677 -0.0313023 -0.0082434 0.0375611 0.0306147
53 0.3302892 -0.3537641 -0.1117522 0.0161076 0.0394258 -0.0104827 -0.0634788 -0.0446250
54 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
55 0.2841596 0.2776785 -0.0514504 -0.0472972 -0.0579874 0.1144043 -0.1162855 0.0940883
56 -0.0911085 -0.0877694 0.0155230 0.0168820 0.0174876 -0.0419460 0.0490631 -0.0427842
57 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
58 0.2841596 -0.2776785 -0.0514504 0.0472972 -0.0579874 -0.1144043 -0.1162855 -0.0940883
59 -0.0911085 0.0877694 0.0155230 -0.0168820 0.0174876 0.0419460 0.0490631 0.0427842
60 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
41 42 43 44 45 46 47 48
1 -0.0091057 0.0198736 -0.0218615 0.0824816 -0.0196312 0.3569682 -0.0480527 -0.2793083
2 -0.0586254 -0.0525480 0.2907127 0.0719201 0.1467331 0.0798129 0.4638206 -0.0194495
3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
4 0.0373403 -0.0906542 -0.2682571 0.0993605 -0.1443256 -0.2478236 0.1780615 0.4335477
5 -0.0337056 0.0018435 -0.1566213 -0.0495195 0.0145381 0.1700278 -0.2543218 -0.0525291
6 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
7 0.0233228 0.0691519 0.3488333 -0.0101959 0.0610502 -0.1508569 0.1003075 -0.3838739
8 0.0339932 0.0394837 0.0415466 0.0607853 -0.0935990 -0.2441930 0.3105002 -0.1553338
9 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
10 0.0091057 0.0198736 -0.0218615 -0.0824816 -0.0196312 0.3569682 0.0480527 0.2793083
11 0.0586254 -0.0525480 0.2907127 -0.0719201 0.1467331 0.0798129 -0.4638206 0.0194495
12 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
13 -0.0373403 -0.0906542 -0.2682571 -0.0993605 -0.1443256 -0.2478236 -0.1780615 -0.4335477
14 0.0337056 0.0018435 -0.1566213 0.0495195 0.0145381 0.1700278 0.2543218 0.0525291
15 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
16 -0.0233228 0.0691519 0.3488333 0.0101959 0.0610502 -0.1508569 -0.1003075 0.3838739
17 -0.0339932 0.0394837 0.0415466 -0.0607853 -0.0935990 -0.2441930 -0.3105002 0.1553338
18 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
19 0.0005567 -0.0116734 -0.1523488 -0.2952595 0.2274610 -0.1046999 -0.0415970 0.0813409
20 -0.2052292 -0.2185623 0.0012692 0.0875428 -0.1039848 -0.0292941 -0.0150415 -0.0168730
21 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
22 -0.0005567 -0.0116734 -0.1523488 0.2952595 0.2274610 -0.1046999 0.0415970 -0.0813409
23 0.2052292 -0.2185623 0.0012692 -0.0875428 -0.1039848 -0.0292941 0.0150415 0.0168730
24 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000
25 0.0813835 -0.0219154 -0.1945576 0.0462118 0.0475315 0.2298439 0.1387532 -0.0869531
26 0.0614317 -0.0238904 -0.2428328 0.0132447 -0.0128917 0.1381932 0.0320644 -0.1237416
27 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
28 -0.0813835 -0.0219154 -0.1945576 -0.0462118 0.0475315 0.2298439 -0.1387532 0.0869531
29 -0.0614317 -0.0238904 -0.2428328 -0.0132447 -0.0128917 0.1381932 -0.0320644 0.1237416
30 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
31 -0.1145114 0.0246164 0.1327031 -0.0526296 0.1414561 0.2770325 -0.1281823 -0.1368996
32 0.0348705 -0.0207092 -0.1398946 0.0152675 -0.0665268 -0.0713183 -0.0178125 0.0886179
33 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
34 0.1145114 0.0246164 0.1327031 0.0526296 0.1414561 0.2770325 0.1281823 0.1368996
35 -0.0348705 -0.0207092 -0.1398946 -0.0152675 -0.0665268 -0.0713183 0.0178125 -0.0886179
36 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
37 -0.0531585 -0.0496425 0.0722559 -0.0006151 0.0310614 -0.0382034 0.0886249 -0.0320505
38 0.2487776 0.2493164 -0.0193833 0.0631953 -0.0736565 0.0450855 -0.0627459 0.0202807
39 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
40 0.0531585 -0.0496425 0.0722559 0.0006151 0.0310614 -0.0382034 -0.0886249 0.0320505
41 -0.2487776 0.2493164 -0.0193833 -0.0631953 -0.0736565 0.0450855 0.0627459 -0.0202807
42 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
43 0.4938732 0.4948055 -0.0215307 0.2071147 -0.2449103 0.0037924 -0.0865955 -0.0294784
44 -0.1813581 -0.1865001 -0.0022492 -0.0378947 0.0375458 -0.0192972 0.0149369 0.0068181
45 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
46 -0.4938732 0.4948055 -0.0215307 -0.2071147 -0.2449103 0.0037924 0.0865955 0.0294784
47 0.1813581 -0.1865001 -0.0022492 0.0378947 0.0375458 -0.0192972 -0.0149369 -0.0068181
48 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
49 0.0152076 -0.0140237 0.0666637 -0.1396842 -0.1202925 0.0283206 0.0045737 0.0055218
50 -0.0404282 0.0394083 -0.1367625 0.4070442 0.3747014 -0.1163532 -0.0878606 0.0109077
51 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
52 -0.0152076 -0.0140237 0.0666637 0.1396842 -0.1202925 0.0283206 -0.0045737 -0.0055218
53 0.0404282 0.0394083 -0.1367625 -0.4070442 0.3747014 -0.1163532 0.0878606 -0.0109077
54 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
55 0.2588437 -0.2661972 0.0905189 -0.3682612 -0.3609726 0.0983058 0.1159917 -0.0228029
56 -0.1225627 0.1242624 -0.0220349 0.0510431 0.0467862 -0.0052327 -0.0033256 -0.0024414
57 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
58 -0.2588437 -0.2661972 0.0905189 0.3682612 -0.3609726 0.0983058 -0.1159917 0.0228029
59 0.1225627 0.1242624 -0.0220349 -0.0510431 0.0467862 -0.0052327 0.0033256 0.0024414
60 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
49 50 51 52 53 54 55 56
1 -0.0326698 -0.0809600 0.0001497 -0.0002586 0.0053800 0.0053713 -0.0075902 -0.0051705
2 0.1044314 0.0491695 0.0005892 -0.0005388 0.0013347 0.0012520 0.0032533 0.0091527
3 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
4 -0.0589812 -0.0195290 0.0003287 0.0003749 -0.0031142 -0.0037666 -0.0601898 -0.0615958
5 -0.0361216 -0.0144899 0.0027980 -0.0009238 -0.0085566 -0.0100596 -0.1747592 -0.1748732
6 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
7 0.0737369 0.0317802 0.0027681 0.0018379 -0.0003074 -0.0026327 -0.0472717 -0.0475252
8 0.0765480 -0.0029335 -0.0040232 -0.0035103 0.0026886 0.0026510 0.0739673 0.0717510
9 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
10 0.0326698 -0.0809600 0.0001497 0.0002586 0.0053800 -0.0053713 -0.0075902 0.0051705
11 -0.1044314 0.0491695 0.0005892 0.0005388 0.0013347 -0.0012520 0.0032533 -0.0091527
12 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
13 0.0589812 -0.0195290 0.0003287 -0.0003749 -0.0031142 0.0037666 -0.0601898 0.0615958
14 0.0361216 -0.0144899 0.0027980 0.0009238 -0.0085566 0.0100596 -0.1747592 0.1748732
15 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
16 -0.0737369 0.0317802 0.0027681 -0.0018379 -0.0003074 0.0026327 -0.0472717 0.0475252
17 -0.0765480 -0.0029335 -0.0040232 0.0035103 0.0026886 -0.0026510 0.0739673 -0.0717510
18 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
19 0.3743212 0.3903019 0.0267655 -0.0266116 -0.0323537 -0.0324568 0.0014438 0.0018105
20 -0.2408600 -0.2388654 0.0355447 -0.0351693 -0.2003472 -0.2004847 0.0105480 0.0106547
21 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
22 -0.3743212 0.3903019 0.0267655 0.0266116 -0.0323537 0.0324568 0.0014438 -0.0018105
23 0.2408600 -0.2388654 0.0355447 0.0351693 -0.2003472 0.2004847 0.0105480 -0.0106547
24 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
25 0.0181579 -0.0138690 -0.0082921 0.0056998 0.0052890 -0.0066629 0.1859832 -0.1847763
26 0.0080542 -0.0228828 0.0109079 -0.0076677 -0.0069549 0.0086224 -0.2331394 0.2303320
27 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
28 -0.0181579 -0.0138690 -0.0082921 -0.0056998 0.0052890 0.0066629 0.1859832 0.1847763
29 -0.0080542 -0.0228828 0.0109079 0.0076677 -0.0069549 -0.0086224 -0.2331394 -0.2303320
30 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
31 0.0021897 0.0068812 -0.0031231 0.0005569 0.0095707 0.0117588 0.2098489 0.2107150
32 -0.0210190 -0.0106921 -0.0092241 0.0017878 0.0284226 0.0338873 0.5690385 0.5700899
33 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
34 -0.0021897 0.0068812 -0.0031231 -0.0005569 0.0095707 -0.0117588 0.2098489 -0.2107150
35 0.0210190 -0.0106921 -0.0092241 -0.0017878 0.0284226 -0.0338873 0.5690385 -0.5700899
36 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
37 -0.3199164 -0.3257810 -0.1254451 0.1255935 -0.0340933 -0.0334862 -0.0014680 0.0031731
38 0.2576707 0.2615529 0.1031691 -0.1030823 0.0472304 0.0468347 -0.0008584 -0.0019114
39 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
40 0.3199164 -0.3257810 -0.1254451 -0.1255935 -0.0340933 0.0334862 -0.0014680 -0.0031731
41 -0.2576707 0.2615529 0.1031691 0.1030823 0.0472304 -0.0468347 -0.0008584 0.0019114
42 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
43 -0.1581691 -0.1549388 -0.0372884 0.0369103 0.1445759 0.1446632 -0.0056439 -0.0068109
44 -0.0255113 -0.0246081 -0.1673784 0.1653652 0.6356516 0.6359856 -0.0326084 -0.0346250
45 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
46 0.1581691 -0.1549388 -0.0372884 -0.0369103 0.1445759 -0.1446632 -0.0056439 0.0068109
47 0.0255113 -0.0246081 -0.1673784 -0.1653652 0.6356516 -0.6359856 -0.0326084 0.0346250
48 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
49 0.0361944 -0.0380279 0.4556727 0.4560523 0.0893540 -0.0873234 0.0075225 0.0077727
50 0.1752013 -0.1747727 0.1444613 0.1446646 0.0281787 -0.0275080 0.0021147 0.0025276
51 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
52 -0.0361944 -0.0380279 0.4556727 -0.4560523 0.0893540 0.0873234 0.0075225 -0.0077727
53 -0.1752013 -0.1747727 0.1444613 -0.1446646 0.0281787 0.0275080 0.0021147 -0.0025276
54 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
55 -0.2111768 0.2144112 -0.0775333 -0.0775981 -0.0261741 0.0258962 -0.0004675 -0.0014863
56 -0.0443311 0.0450500 -0.4554131 -0.4559631 -0.1410885 0.1393367 -0.0021493 -0.0080399
57 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
58 0.2111768 0.2144112 -0.0775333 0.0775981 -0.0261741 -0.0258962 -0.0004675 0.0014863
59 0.0443311 0.0450500 -0.4554131 0.4559631 -0.1410885 -0.1393367 -0.0021493 0.0080399
60 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
57 58 59 60
1 -0.0003371 0.0074176 0.0011008 -0.0011109
2 0.0131694 0.0047601 -0.0005008 0.0005367
3 -0.0000000 0.0000000 0.0000000 -0.0000000
4 -0.0423653 0.0409097 -0.0000680 -0.0002331
5 -0.0863077 0.0869994 0.0001073 -0.0003315
6 0.0000000 0.0000000 0.0000000 -0.0000000
7 0.1221381 -0.1224301 0.0007795 0.0011085
8 -0.1435363 0.1449684 -0.0009255 -0.0012285
9 -0.0000000 -0.0000000 -0.0000000 -0.0000000
10 -0.0003371 -0.0074176 0.0011008 0.0011109
11 0.0131694 -0.0047601 -0.0005008 -0.0005367
12 0.0000000 -0.0000000 0.0000000 0.0000000
13 -0.0423653 -0.0409097 -0.0000680 0.0002331
14 -0.0863077 -0.0869994 0.0001073 0.0003315
15 -0.0000000 -0.0000000 -0.0000000 -0.0000000
16 0.1221381 0.1224301 0.0007795 -0.0011085
17 -0.1435363 -0.1449684 -0.0009255 0.0012285
18 -0.0000000 -0.0000000 -0.0000000 -0.0000000
19 0.0004883 -0.0001639 -0.0023639 0.0023606
20 0.0001747 -0.0030721 -0.0111515 0.0111980
21 0.0000000 -0.0000000 -0.0000000 -0.0000000
22 0.0004883 0.0001639 -0.0023639 -0.0023606
23 0.0001747 0.0030721 -0.0111515 -0.0111980
24 0.0000000 0.0000000 -0.0000000 -0.0000000
25 -0.3810505 -0.3816936 -0.0031760 0.0040539
26 0.4713733 0.4725832 0.0041694 -0.0051985
27 0.0000000 -0.0000000 -0.0000000 0.0000000
28 -0.3810505 0.3816936 -0.0031760 -0.0040539
29 0.4713733 -0.4725832 0.0041694 0.0051985
30 0.0000000 0.0000000 -0.0000000 -0.0000000
31 0.1038940 -0.1020646 -0.0000535 0.0002528
32 0.2770253 -0.2739528 0.0001363 0.0006452
33 0.0000000 -0.0000000 -0.0000000 0.0000000
34 0.1038940 0.1020646 -0.0000535 -0.0002528
35 0.2770253 0.2739528 0.0001363 -0.0006452
36 0.0000000 -0.0000000 0.0000000 0.0000000
37 0.0031371 0.0029581 -0.1524003 0.1523846
38 0.0004709 0.0011737 -0.1744252 0.1744130
39 -0.0000000 0.0000000 0.0000000 0.0000000
40 0.0031371 -0.0029581 -0.1524003 -0.1523846
41 0.0004709 -0.0011737 -0.1744252 -0.1744130
42 -0.0000000 -0.0000000 0.0000000 0.0000000
43 -0.0010957 0.0000913 0.0065568 -0.0065789
44 -0.0035920 0.0073719 0.0373610 -0.0374743
45 0.0000000 0.0000000 -0.0000000 -0.0000000
46 -0.0010957 -0.0000913 0.0065568 0.0065789
47 -0.0035920 -0.0073719 0.0373610 0.0374743
48 -0.0000000 -0.0000000 0.0000000 0.0000000
49 -0.0092435 0.0099445 0.4495157 0.4494791
50 -0.0028534 0.0028275 0.1360188 0.1360010
51 0.0000000 -0.0000000 -0.0000000 -0.0000000
52 -0.0092435 -0.0099445 0.4495157 -0.4494791
53 -0.0028534 -0.0028275 0.1360188 -0.1360010
54 -0.0000000 0.0000000 0.0000000 -0.0000000
55 0.0007674 -0.0003598 0.0751484 0.0751488
56 0.0037815 -0.0012977 0.4674805 0.4675008
57 0.0000000 0.0000000 0.0000000 0.0000000
58 0.0007674 0.0003598 0.0751484 -0.0751488
59 0.0037815 0.0012977 0.4674805 -0.4675008
60 0.0000000 -0.0000000 -0.0000000 0.0000000
Low Vibration Wavenumber
Nr [1/cm]
1 0.00
2 0.00
3 0.00
4 0.00
5 0.00
6 0.00
Vibration Wavenumber
Nr [1/cm]
1 50.29
2 83.49
3 151.89
4 196.27
5 272.65
6 299.59
7 407.97
8 423.47
9 467.66
10 493.26
11 587.69
12 656.20
13 673.64
14 705.43
15 740.37
16 809.62
17 863.46
18 893.34
19 895.94
20 978.50
21 978.68
22 1017.76
23 1036.24
24 1072.76
25 1108.81
26 1108.97
27 1118.69
28 1127.46
29 1200.37
30 1261.00
31 1287.36
32 1296.50
33 1351.67
34 1402.27
35 1444.98
36 1445.18
37 1511.25
38 1581.03
39 1590.30
40 1640.55
41 1690.45
42 1738.23
43 1822.30
44 1822.89
45 3396.20
46 3396.93
47 3436.87
48 3436.92
49 3444.62
50 3448.11
51 3466.12
52 3469.09
53 3547.48
54 3547.49
FREQUENCIES * CALCULATION OF NORMAL MODES FOR KS-SCF
Atomic Coordinates
Nr Atom Charge X Y Z
1 C 6.00 2.676555206 0.445053708 0.000000000
2 C 6.00 0.924078997 2.483895642 0.000000000
3 C 6.00 -1.690889482 2.053616428 0.000000000
4 C 6.00 -2.676555206 -0.445053708 0.000000000
5 C 6.00 -0.924078997 -2.483895642 0.000000000
6 C 6.00 1.690889482 -2.053616428 0.000000000
7 C 6.00 5.450228411 1.009227720 0.000000000
8 C 6.00 -5.450228411 -1.009227720 0.000000000
9 H 1.00 2.989238594 -3.671322751 0.000000000
10 H 1.00 -2.989238594 3.671322751 0.000000000
11 H 1.00 1.644335658 4.431401818 0.000000000
12 H 1.00 -1.644335658 -4.431401818 0.000000000
13 C 6.00 7.342395603 -0.686494831 0.000000000
14 C 6.00 -7.342395603 0.686494831 0.000000000
15 H 1.00 5.916512817 3.036218983 0.000000000
16 H 1.00 -5.916512817 -3.036218983 0.000000000
17 H 1.00 -9.324413963 0.082721266 0.000000000
18 H 1.00 9.324413963 -0.082721266 0.000000000
19 H 1.00 -7.012025953 2.731625607 0.000000000
20 H 1.00 7.012025953 -2.731625607 0.000000000
Frequencies dumped to record 5400.2
Normal Modes
1 Au 2 Bg 3 Au 4 Bu 5 Ag
Wavenumbers [cm-1] 50.29 83.49 151.89 196.27 272.65
Intensities [km/mol] 0.04 0.00 0.33 0.26 0.00
Intensities [relative] 0.04 0.00 0.34 0.27 0.00
CX1 0.00000 -0.00000 0.00000 -0.01000 0.02653
CY1 -0.00000 0.00000 -0.00000 -0.05735 -0.06676
CZ1 -0.04489 -0.05450 -0.02018 0.00000 -0.00000
CX2 -0.00000 -0.00000 0.00000 -0.01327 0.05580
CY2 -0.00000 0.00000 -0.00000 -0.06315 -0.03674
CZ2 -0.05799 0.02609 -0.05566 -0.00000 -0.00000
CX3 -0.00000 -0.00000 0.00000 -0.00592 0.03737
CY3 -0.00000 -0.00000 -0.00000 -0.06201 0.04399
CZ3 -0.05415 0.08396 -0.06492 -0.00000 0.00000
CX4 0.00000 -0.00000 0.00000 -0.01000 -0.02653
CY4 -0.00000 -0.00000 -0.00000 -0.05735 0.06676
CZ4 -0.04489 0.05450 -0.02018 -0.00000 0.00000
CX5 0.00000 -0.00000 0.00000 -0.01327 -0.05580
CY5 -0.00000 -0.00000 -0.00000 -0.06315 0.03674
CZ5 -0.05799 -0.02609 -0.05566 -0.00000 0.00000
CX6 0.00000 -0.00000 0.00000 -0.00592 -0.03737
CY6 -0.00000 0.00000 -0.00000 -0.06201 -0.04399
CZ6 -0.05415 -0.08396 -0.06492 -0.00000 -0.00000
CX7 0.00000 -0.00000 0.00000 -0.02851 0.02693
CY7 -0.00000 0.00000 -0.00000 0.03292 -0.02835
CZ7 -0.01158 -0.08798 0.12601 0.00000 0.00000
CX8 0.00000 -0.00000 0.00000 -0.02851 -0.02693
CY8 -0.00000 0.00000 -0.00000 0.03292 0.02835
CZ8 -0.01158 0.08798 0.12601 -0.00000 -0.00000
HX9 0.00000 -0.00000 0.00000 -0.00222 -0.08491
HY9 -0.00000 -0.00000 -0.00000 -0.06065 -0.08420
HZ9 -0.05818 -0.15774 -0.05775 -0.00000 -0.00000
HX10 -0.00000 -0.00000 -0.00000 -0.00222 0.08491
HY10 -0.00000 -0.00000 -0.00000 -0.06065 0.08420
HZ10 -0.05818 0.15774 -0.05775 -0.00000 0.00000
HX11 -0.00000 -0.00000 -0.00000 -0.01309 0.10344
HY11 -0.00000 0.00000 -0.00000 -0.06374 -0.05414
HZ11 -0.06241 0.05260 -0.04317 0.00000 -0.00000
HX12 0.00000 -0.00000 0.00000 -0.01309 -0.10344
HY12 -0.00000 -0.00000 -0.00000 -0.06374 0.05414
HZ12 -0.06241 -0.05260 -0.04317 -0.00000 0.00000
CX13 0.00000 -0.00000 0.00000 0.05422 0.11345
CY13 -0.00000 0.00000 -0.00000 0.12730 0.06660
CZ13 0.15089 0.09299 0.00216 0.00000 0.00000
CX14 0.00000 -0.00000 -0.00000 0.05422 -0.11345
CY14 -0.00000 0.00000 -0.00000 0.12730 -0.06660
CZ14 0.15089 -0.09299 0.00216 -0.00000 -0.00000
HX15 -0.00000 -0.00000 0.00000 -0.11398 -0.04210
HY15 -0.00000 0.00000 -0.00000 0.05247 -0.01200
HZ15 -0.11322 -0.24829 0.35696 0.00000 0.00000
HX16 0.00000 -0.00000 0.00000 -0.11398 0.04210
HY16 -0.00000 0.00000 -0.00000 0.05247 0.01200
HZ16 -0.11322 0.24829 0.35696 -0.00000 -0.00000
HX17 0.00000 -0.00000 -0.00000 0.02432 -0.08049
HY17 -0.00000 0.00000 -0.00000 0.22543 -0.17656
HZ17 0.17219 -0.06351 0.14257 0.00000 -0.00000
HX18 0.00000 -0.00000 0.00000 0.02432 0.08049
HY18 0.00000 0.00000 -0.00000 0.22543 0.17656
HZ18 0.17219 0.06351 0.14257 0.00000 0.00000
HX19 -0.00000 0.00000 -0.00000 0.14640 -0.21756
HY19 -0.00000 0.00000 -0.00000 0.11215 -0.04898
HZ19 0.27271 -0.28270 -0.24870 -0.00000 0.00000
HX20 0.00000 0.00000 -0.00000 0.14640 0.21756
HY20 -0.00000 0.00000 -0.00000 0.11215 0.04898
HZ20 0.27271 0.28270 -0.24870 -0.00000 -0.00000
6 Bg 7 Ag 8 Au 9 Au 10 Bu
Wavenumbers [cm-1] 299.59 407.97 423.47 467.66 493.26
Intensities [km/mol] 0.00 0.00 0.11 5.75 2.02
Intensities [relative] 0.00 0.00 0.11 5.86 2.05
CX1 -0.00000 0.06017 -0.00000 0.00000 -0.03340
CY1 -0.00000 0.06379 -0.00000 0.00000 0.02143
CZ1 0.11845 0.00000 -0.01152 0.13178 0.00000
CX2 0.00000 -0.02546 0.00000 0.00000 -0.04974
CY2 0.00000 0.00341 -0.00000 -0.00000 0.03998
CZ2 0.07817 -0.00000 -0.12064 -0.06254 0.00000
CX3 0.00000 -0.03035 0.00000 0.00000 -0.05874
CY3 0.00000 -0.07133 0.00000 -0.00000 0.04147
CZ3 -0.06387 0.00000 0.12503 -0.03962 -0.00000
CX4 0.00000 -0.06017 0.00000 -0.00000 -0.03340
CY4 0.00000 -0.06379 0.00000 -0.00000 0.02143
CZ4 -0.11845 -0.00000 -0.01152 0.13178 0.00000
CX5 -0.00000 0.02546 -0.00000 0.00000 -0.04974
CY5 0.00000 -0.00341 0.00000 -0.00000 0.03998
CZ5 -0.07817 -0.00000 -0.12064 -0.06254 -0.00000
CX6 -0.00000 0.03035 -0.00000 0.00000 -0.05874
CY6 -0.00000 0.07133 -0.00000 0.00000 0.04147
CZ6 0.06387 0.00000 0.12503 -0.03962 -0.00000
CX7 -0.00000 0.10954 -0.00000 0.00000 0.01573
CY7 0.00000 -0.00262 0.00000 0.00000 -0.09585
CZ7 -0.03584 0.00000 0.00257 0.04303 0.00000
CX8 0.00000 -0.10954 0.00000 -0.00000 0.01573
CY8 0.00000 0.00262 -0.00000 0.00000 -0.09585
CZ8 0.03584 -0.00000 0.00257 0.04303 -0.00000
HX9 -0.00000 0.03489 -0.00000 0.00000 -0.06101
HY9 -0.00000 0.07409 -0.00000 0.00000 0.03989
HZ9 0.08335 0.00000 0.28216 -0.18871 -0.00000
HX10 0.00000 -0.03489 0.00000 0.00000 -0.06101
HY10 0.00000 -0.07409 0.00000 -0.00000 0.03989
HZ10 -0.08335 0.00000 0.28216 -0.18871 -0.00000
HX11 0.00000 -0.11851 0.00000 -0.00000 -0.05694
HY11 -0.00000 0.03926 -0.00000 -0.00000 0.04443
HZ11 0.11927 -0.00000 -0.23083 -0.22790 0.00000
HX12 -0.00000 0.11851 -0.00000 0.00000 -0.05694
HY12 0.00000 -0.03926 0.00000 -0.00000 0.04443
HZ12 -0.11927 -0.00000 -0.23083 -0.22790 -0.00000
CX13 -0.00000 0.08841 -0.00000 0.00000 0.10646
CY13 0.00000 -0.04076 0.00000 -0.00000 -0.01456
CZ13 -0.02056 -0.00000 -0.00073 -0.01865 -0.00000
CX14 -0.00000 -0.08841 0.00000 -0.00000 0.10646
CY14 -0.00000 0.04076 -0.00000 0.00000 -0.01456
CZ14 0.02056 0.00000 -0.00073 -0.01865 -0.00000
HX15 -0.00000 0.16172 -0.00000 0.00000 0.02626
HY15 0.00000 -0.01254 0.00000 0.00000 -0.09622
HZ15 -0.25822 0.00000 0.01477 -0.13534 -0.00000
HX16 0.00000 -0.16172 0.00000 -0.00000 0.02626
HY16 0.00000 0.01254 -0.00000 0.00000 -0.09622
HZ16 0.25822 0.00000 0.01477 -0.13534 -0.00000
HX17 -0.00000 -0.09858 0.00000 -0.00000 0.06036
HY17 -0.00000 0.06980 -0.00000 0.00000 0.14331
HZ17 0.23479 0.00000 0.02657 -0.25499 -0.00000
HX18 -0.00000 0.09858 -0.00000 0.00000 0.06036
HY18 0.00000 -0.06980 0.00000 -0.00000 0.14331
HZ18 -0.23479 0.00000 0.02657 -0.25499 -0.00000
HX19 -0.00000 -0.06585 0.00000 -0.00000 0.26600
HY19 -0.00000 0.03800 -0.00000 0.00000 -0.04162
HZ19 -0.21010 -0.00000 -0.02962 0.16341 0.00000
HX20 0.00000 0.06585 -0.00000 -0.00000 0.26600
HY20 0.00000 -0.03800 0.00000 0.00000 -0.04162
HZ20 0.21010 -0.00000 -0.02962 0.16341 0.00000
11 Ag 12 Bg 13 Ag 14 Au 15 Bu
Wavenumbers [cm-1] 587.69 656.20 673.64 705.43 740.37
Intensities [km/mol] 0.00 0.00 0.00 0.51 5.02
Intensities [relative] 0.00 0.00 0.00 0.52 5.12
CX1 0.07008 -0.00000 0.00164 0.00000 0.01167
CY1 -0.03627 0.00000 0.04011 0.00000 0.00210
CZ1 0.00000 0.02662 -0.00000 0.06919 0.00000
CX2 0.03555 0.00000 0.09895 0.00000 -0.07414
CY2 -0.08139 0.00000 0.08716 0.00000 -0.03930
CZ2 0.00000 -0.08220 0.00000 0.01303 0.00000
CX3 0.01045 0.00000 0.12264 0.00000 -0.07217
CY3 0.01227 -0.00000 -0.06246 -0.00000 -0.01495
CZ3 0.00000 0.07894 -0.00000 0.01701 0.00000
CX4 -0.07008 0.00000 -0.00164 -0.00000 0.01167
CY4 0.03627 -0.00000 -0.04011 -0.00000 0.00210
CZ4 -0.00000 -0.02662 -0.00000 0.06919 0.00000
CX5 -0.03555 -0.00000 -0.09895 -0.00000 -0.07414
CY5 0.08139 -0.00000 -0.08716 -0.00000 -0.03930
CZ5 0.00000 0.08220 -0.00000 0.01303 0.00000
CX6 -0.01045 -0.00000 -0.12264 -0.00000 -0.07217
CY6 -0.01227 0.00000 0.06246 0.00000 -0.01495
CZ6 -0.00000 -0.07894 0.00000 0.01701 -0.00000
CX7 0.05526 -0.00000 0.00527 0.00000 0.10286
CY7 0.10348 -0.00000 0.02266 -0.00000 0.07580
CZ7 0.00000 0.09667 -0.00000 -0.09520 0.00000
CX8 -0.05526 0.00000 -0.00527 -0.00000 0.10286
CY8 -0.10348 -0.00000 -0.02266 -0.00000 0.07580
CZ8 -0.00000 -0.09667 0.00000 -0.09520 -0.00000
HX9 -0.10888 0.00000 -0.09686 -0.00000 -0.11134
HY9 -0.09216 0.00000 0.08344 0.00000 -0.04931
HZ9 -0.00000 -0.13351 0.00000 -0.25269 -0.00000
HX10 0.10888 0.00000 0.09686 0.00000 -0.11134
HY10 0.09216 -0.00000 -0.08344 -0.00000 -0.04931
HZ10 0.00000 0.13351 -0.00000 -0.25269 -0.00000
HX11 0.04665 0.00000 0.05706 0.00000 -0.12585
HY11 -0.08632 0.00000 0.10329 0.00000 -0.02013
HZ11 0.00000 -0.11213 0.00000 -0.25707 -0.00000
HX12 -0.04665 0.00000 -0.05706 -0.00000 -0.12585
HY12 0.08632 -0.00000 -0.10329 -0.00000 -0.02013
HZ12 0.00000 0.11213 0.00000 -0.25707 -0.00000
CX13 -0.03921 0.00000 -0.00962 0.00000 0.04508
CY13 0.01027 0.00000 0.01492 0.00000 -0.00839
CZ13 -0.00000 -0.01629 0.00000 0.01420 -0.00000
CX14 0.03921 0.00000 0.00962 0.00000 0.04508
CY14 -0.01027 0.00000 -0.01492 0.00000 -0.00839
CZ14 0.00000 0.01629 -0.00000 0.01420 0.00000
HX15 0.03673 -0.00000 0.00103 0.00000 0.11203
HY15 0.10753 -0.00000 0.02365 -0.00000 0.07808
HZ15 -0.00000 -0.12765 -0.00000 0.14584 -0.00000
HX16 -0.03673 -0.00000 -0.00103 -0.00000 0.11203
HY16 -0.10753 -0.00000 -0.02365 -0.00000 0.07808
HZ16 0.00000 0.12765 -0.00000 0.14584 0.00000
HX17 -0.02152 0.00000 0.00017 -0.00000 0.10832
HY17 0.19277 0.00000 0.01712 0.00000 -0.21030
HZ17 0.00000 0.35760 -0.00000 0.35721 0.00000
HX18 0.02152 0.00000 -0.00017 -0.00000 0.10832
HY18 -0.19277 0.00000 -0.01712 0.00000 -0.21030
HZ18 -0.00000 -0.35760 0.00000 0.35721 -0.00000
HX19 0.24250 0.00000 0.04670 0.00000 -0.14168
HY19 -0.04324 0.00000 -0.02083 -0.00000 0.01985
HZ19 -0.00000 -0.20915 0.00000 -0.21053 -0.00000
HX20 -0.24250 0.00000 -0.04670 0.00000 -0.14168
HY20 0.04324 -0.00000 0.02083 0.00000 0.01985
HZ20 0.00000 0.20915 -0.00000 -0.21053 0.00000
16 Bg 17 Ag 18 Bg 19 Au 20 Bg
Wavenumbers [cm-1] 809.62 863.46 893.34 895.94 978.50
Intensities [km/mol] 0.00 0.00 0.00 26.39 0.00
Intensities [relative] 0.00 0.00 0.00 26.90 0.00
CX1 0.00000 -0.03439 0.00000 0.00000 0.00000
CY1 0.00000 -0.00744 -0.00000 0.00000 0.00000
CZ1 0.14270 0.00000 0.00122 0.09598 0.00318
CX2 -0.00000 0.00323 -0.00000 -0.00000 -0.00000
CY2 -0.00000 0.11556 -0.00000 -0.00000 0.00000
CZ2 -0.05826 -0.00000 0.06407 -0.05642 0.00143
CX3 -0.00000 -0.03373 -0.00000 -0.00000 0.00000
CY3 -0.00000 0.11770 -0.00000 0.00000 -0.00000
CZ3 0.05724 0.00000 0.06988 -0.06209 -0.00116
CX4 -0.00000 0.03439 0.00000 0.00000 0.00000
CY4 -0.00000 0.00744 0.00000 0.00000 0.00000
CZ4 -0.14270 -0.00000 -0.00122 0.09598 -0.00318
CX5 0.00000 -0.00323 0.00000 -0.00000 0.00000
CY5 0.00000 -0.11556 0.00000 -0.00000 0.00000
CZ5 0.05826 -0.00000 -0.06407 -0.05642 -0.00143
CX6 0.00000 0.03373 -0.00000 0.00000 0.00000
CY6 0.00000 -0.11770 0.00000 0.00000 -0.00000
CZ6 -0.05724 -0.00000 -0.06988 -0.06209 0.00116
CX7 0.00000 0.05342 -0.00000 0.00000 -0.00000
CY7 0.00000 0.03993 -0.00000 0.00000 0.00000
CZ7 -0.06732 -0.00000 -0.00024 -0.04760 -0.03504
CX8 0.00000 -0.05342 0.00000 0.00000 0.00000
CY8 0.00000 -0.03993 0.00000 0.00000 -0.00000
CZ8 0.06732 0.00000 0.00024 -0.04760 0.03504
HX9 0.00000 0.10099 -0.00000 0.00000 0.00000
HY9 0.00000 -0.07298 -0.00000 0.00000 -0.00000
HZ9 -0.15348 0.00000 0.44757 0.35727 -0.01300
HX10 0.00000 -0.10099 -0.00000 -0.00000 -0.00000
HY10 0.00000 0.07298 -0.00000 -0.00000 -0.00000
HZ10 0.15348 -0.00000 -0.44757 0.35727 0.01300
HX11 -0.00000 0.09974 -0.00000 -0.00000 -0.00000
HY11 -0.00000 0.08729 -0.00000 -0.00000 0.00000
HZ11 -0.15699 -0.00000 -0.43378 0.34980 -0.01023
HX12 -0.00000 -0.09974 0.00000 0.00000 -0.00000
HY12 0.00000 -0.08729 0.00000 -0.00000 0.00000
HZ12 0.15699 0.00000 0.43378 0.34980 0.01023
CX13 -0.00000 0.03313 -0.00000 0.00000 -0.00000
CY13 -0.00000 -0.00205 0.00000 -0.00000 -0.00000
CZ13 0.00631 0.00000 0.00097 0.00096 0.10283
CX14 0.00000 -0.03313 -0.00000 -0.00000 -0.00000
CY14 0.00000 0.00205 -0.00000 -0.00000 -0.00000
CZ14 -0.00631 -0.00000 -0.00097 0.00096 -0.10283
HX15 0.00000 0.05732 -0.00000 0.00000 0.00000
HY15 -0.00000 0.04272 -0.00000 -0.00000 -0.00000
HZ15 0.08575 0.00000 0.00064 0.02756 0.01112
HX16 0.00000 -0.05732 0.00000 0.00000 0.00000
HY16 0.00000 -0.04272 0.00000 0.00000 -0.00000
HZ16 -0.08575 -0.00000 -0.00064 0.02756 -0.01112
HX17 0.00000 -0.08026 -0.00000 -0.00000 -0.00000
HY17 -0.00000 0.15244 0.00000 0.00000 -0.00000
HZ17 -0.22420 -0.00000 0.01466 0.14636 0.41737
HX18 -0.00000 0.08026 -0.00000 0.00000 -0.00000
HY18 0.00000 -0.15244 0.00000 0.00000 0.00000
HZ18 0.22420 0.00000 -0.01466 0.14636 -0.41737
HX19 -0.00000 0.09531 0.00000 0.00000 -0.00000
HY19 0.00000 -0.01763 -0.00000 -0.00000 -0.00000
HZ19 0.11659 0.00000 -0.01461 -0.05674 0.42504
HX20 0.00000 -0.09531 0.00000 0.00000 -0.00000
HY20 -0.00000 0.01763 0.00000 -0.00000 -0.00000
HZ20 -0.11659 -0.00000 0.01461 -0.05674 -0.42504
21 Au 22 Bg 23 Au 24 Bu 25 Au
Wavenumbers [cm-1] 978.68 1017.76 1036.24 1072.76 1108.81
Intensities [km/mol] 36.29 0.00 0.01 0.25 13.04
Intensities [relative] 36.99 0.00 0.01 0.25 13.29
CX1 -0.00000 0.00000 -0.00000 -0.02389 0.00000
CY1 -0.00000 -0.00000 -0.00000 -0.00692 0.00000
CZ1 -0.00498 0.01785 0.00054 0.00000 -0.00062
CX2 -0.00000 0.00000 0.00000 0.00008 0.00000
CY2 -0.00000 -0.00000 -0.00000 0.12284 -0.00000
CZ2 0.00068 -0.06668 -0.07521 -0.00000 -0.00357
CX3 -0.00000 -0.00000 -0.00000 0.03473 -0.00000
CY3 0.00000 0.00000 0.00000 -0.11198 0.00000
CZ3 0.00314 0.06493 0.07371 0.00000 0.00358
CX4 0.00000 0.00000 0.00000 -0.02389 -0.00000
CY4 0.00000 -0.00000 0.00000 -0.00692 0.00000
CZ4 -0.00498 -0.01785 0.00054 0.00000 -0.00062
CX5 -0.00000 0.00000 -0.00000 0.00008 -0.00000
CY5 -0.00000 -0.00000 -0.00000 0.12284 -0.00000
CZ5 0.00068 0.06668 -0.07521 -0.00000 -0.00357
CX6 -0.00000 0.00000 -0.00000 0.03473 -0.00000
CY6 0.00000 0.00000 0.00000 -0.11198 0.00000
CZ6 0.00314 -0.06493 0.07371 0.00000 0.00358
CX7 -0.00000 -0.00000 -0.00000 0.00027 0.00000
CY7 -0.00000 0.00000 -0.00000 0.00032 0.00000
CZ7 0.03593 -0.01027 0.00024 0.00000 -0.05878
CX8 -0.00000 0.00000 0.00000 0.00027 0.00000
CY8 0.00000 0.00000 0.00000 0.00032 -0.00000
CZ8 0.03593 0.01027 0.00024 -0.00000 -0.05878
HX9 0.00000 0.00000 0.00000 -0.12298 0.00000
HY9 0.00000 0.00000 0.00000 -0.24531 0.00000
HZ9 -0.01695 0.42919 -0.41791 0.00000 0.00044
HX10 0.00000 0.00000 0.00000 -0.12298 0.00000
HY10 0.00000 0.00000 0.00000 -0.24531 0.00000
HZ10 -0.01695 -0.42919 -0.41791 -0.00000 0.00044
HX11 0.00000 0.00000 0.00000 -0.15971 0.00000
HY11 -0.00000 -0.00000 -0.00000 0.18809 -0.00000
HZ11 -0.00063 0.44899 0.43461 0.00000 0.00796
HX12 0.00000 0.00000 0.00000 -0.15971 0.00000
HY12 -0.00000 -0.00000 -0.00000 0.18809 -0.00000
HZ12 -0.00063 -0.44899 0.43461 0.00000 0.00796
CX13 -0.00000 0.00000 -0.00000 0.01350 -0.00000
CY13 -0.00000 0.00000 0.00000 0.00436 -0.00000
CZ13 -0.10293 0.00284 0.00142 -0.00000 0.00521
CX14 -0.00000 0.00000 -0.00000 0.01350 0.00000
CY14 0.00000 0.00000 -0.00000 0.00436 -0.00000
CZ14 -0.10293 -0.00284 0.00142 -0.00000 0.00521
HX15 -0.00000 -0.00000 -0.00000 -0.00735 0.00000
HY15 -0.00000 0.00000 -0.00000 0.00291 -0.00000
HZ15 -0.01112 -0.02008 -0.00769 0.00000 0.55443
HX16 0.00000 -0.00000 0.00000 -0.00735 -0.00000
HY16 0.00000 0.00000 0.00000 0.00291 -0.00000
HZ16 -0.01112 0.02008 -0.00769 0.00000 0.55443
HX17 -0.00000 0.00000 -0.00000 0.03408 0.00000
HY17 0.00000 -0.00000 0.00000 -0.06038 -0.00000
HZ17 0.41525 -0.02243 -0.00015 -0.00000 -0.22634
HX18 0.00000 0.00000 -0.00000 0.03408 -0.00000
HY18 -0.00000 -0.00000 0.00000 -0.06038 0.00000
HZ18 0.41525 0.02243 -0.00015 -0.00000 -0.22634
HX19 0.00000 -0.00000 0.00000 -0.03840 -0.00000
HY19 0.00000 0.00000 -0.00000 0.01207 -0.00000
HZ19 0.42565 0.03141 -0.01716 0.00000 0.30913
HX20 -0.00000 -0.00000 -0.00000 -0.03840 0.00000
HY20 -0.00000 0.00000 0.00000 0.01207 -0.00000
HZ20 0.42565 -0.03141 -0.01716 0.00000 0.30913
26 Bg 27 Bu 28 Ag 29 Bu 30 Ag
Wavenumbers [cm-1] 1108.97 1118.69 1127.46 1200.37 1261.00
Intensities [km/mol] 0.00 8.35 0.00 1.82 0.00
Intensities [relative] 0.00 8.51 0.00 1.85 0.00
CX1 0.00000 0.02782 -0.05730 -0.04599 -0.05010
CY1 0.00000 0.04948 -0.02007 0.02849 -0.00391
CZ1 -0.00167 -0.00000 0.00000 -0.00000 -0.00000
CX2 -0.00000 -0.01986 -0.02712 -0.04527 0.03035
CY2 -0.00000 -0.02700 -0.02172 -0.02385 -0.03263
CZ2 -0.00292 -0.00000 -0.00000 0.00000 0.00000
CX3 -0.00000 0.00681 0.02002 0.06962 -0.01521
CY3 -0.00000 -0.04203 -0.03892 -0.01934 -0.03020
CZ3 -0.00249 0.00000 -0.00000 -0.00000 -0.00000
CX4 0.00000 0.02782 0.05730 -0.04599 0.05010
CY4 0.00000 0.04948 0.02007 0.02849 0.00391
CZ4 0.00167 -0.00000 -0.00000 0.00000 0.00000
CX5 -0.00000 -0.01986 0.02712 -0.04527 -0.03035
CY5 -0.00000 -0.02700 0.02172 -0.02385 0.03263
CZ5 0.00292 0.00000 0.00000 -0.00000 0.00000
CX6 0.00000 0.00681 -0.02002 0.06962 0.01521
CY6 -0.00000 -0.04203 0.03892 -0.01934 0.03020
CZ6 0.00249 0.00000 0.00000 0.00000 -0.00000
CX7 0.00000 0.02589 -0.02226 -0.00804 0.02060
CY7 0.00000 0.04034 -0.03804 -0.00846 0.02079
CZ7 -0.05936 0.00000 -0.00000 0.00000 0.00000
CX8 0.00000 0.02589 0.02226 -0.00804 -0.02060
CY8 0.00000 0.04034 0.03804 -0.00846 -0.02079
CZ8 0.05936 -0.00000 -0.00000 -0.00000 -0.00000
HX9 0.00000 0.01744 0.03310 0.40985 0.32724
HY9 0.00000 -0.04048 0.08941 0.24647 0.28409
HZ9 0.01588 -0.00000 -0.00000 0.00000 -0.00000
HX10 0.00000 0.01744 -0.03310 0.40985 -0.32724
HY10 0.00000 -0.04048 -0.08941 0.24647 -0.28409
HZ10 -0.01588 -0.00000 0.00000 -0.00000 0.00000
HX11 -0.00000 -0.18700 -0.04769 -0.32496 0.43073
HY11 -0.00000 0.03119 -0.01873 0.07106 -0.18374
HZ11 0.02576 0.00000 0.00000 -0.00000 -0.00000
HX12 -0.00000 -0.18700 0.04769 -0.32496 -0.43073
HY12 0.00000 0.03119 0.01873 0.07106 0.18374
HZ12 -0.02576 -0.00000 -0.00000 0.00000 -0.00000
CX13 -0.00000 -0.05839 0.07020 0.02394 -0.00195
CY13 -0.00000 -0.03883 0.03563 0.00482 -0.00844
CZ13 0.00532 -0.00000 0.00000 -0.00000 -0.00000
CX14 -0.00000 -0.05839 -0.07020 0.02394 0.00195
CY14 -0.00000 -0.03883 -0.03563 0.00482 0.00844
CZ14 -0.00532 0.00000 0.00000 0.00000 0.00000
HX15 0.00000 0.26945 -0.24755 -0.02623 0.08707
HY15 -0.00000 -0.01395 0.01355 -0.00309 0.00888
HZ15 0.55379 -0.00000 0.00000 -0.00000 -0.00000
HX16 0.00000 0.26945 0.24755 -0.02623 -0.08707
HY16 -0.00000 -0.01395 -0.01355 -0.00309 -0.00888
HZ16 -0.55379 0.00000 0.00000 0.00000 0.00000
HX17 -0.00000 -0.17159 -0.19090 0.06090 0.00843
HY17 0.00000 0.32899 0.35237 -0.11131 -0.01604
HZ17 0.22554 -0.00000 -0.00000 -0.00000 0.00000
HX18 -0.00000 -0.17159 0.19090 0.06090 -0.00843
HY18 0.00000 0.32899 -0.35237 -0.11131 0.01604
HZ18 -0.22554 0.00000 -0.00000 0.00000 0.00000
HX19 0.00000 0.28304 0.27658 -0.05125 -0.04711
HY19 -0.00000 -0.09075 -0.08742 0.01546 0.01682
HZ19 -0.30832 0.00000 0.00000 0.00000 -0.00000
HX20 0.00000 0.28304 -0.27658 -0.05125 0.04711
HY20 -0.00000 -0.09075 0.08742 0.01546 -0.01682
HZ20 0.30832 -0.00000 0.00000 -0.00000 -0.00000
31 Bu 32 Ag 33 Bu 34 Ag 35 Ag
Wavenumbers [cm-1] 1287.36 1296.50 1351.67 1402.27 1444.98
Intensities [km/mol] 0.03 0.00 9.29 0.00 0.00
Intensities [relative] 0.03 0.00 9.47 0.00 0.00
CX1 0.12801 0.13374 0.03848 0.01021 -0.00263
CY1 -0.04681 -0.00410 0.12202 0.08802 -0.01692
CZ1 -0.00000 -0.00000 0.00000 0.00000 -0.00000
CX2 -0.05198 0.05382 0.08154 -0.01545 0.01077
CY2 0.00198 0.03978 -0.05265 0.00916 -0.00973
CZ2 -0.00000 0.00000 -0.00000 0.00000 -0.00000
CX3 0.02212 -0.06705 -0.06646 -0.03812 0.00673
CY3 0.05780 -0.00028 -0.04467 -0.01491 0.00981
CZ3 0.00000 -0.00000 0.00000 -0.00000 0.00000
CX4 0.12801 -0.13374 0.03848 -0.01021 0.00263
CY4 -0.04681 0.00410 0.12202 -0.08802 0.01692
CZ4 -0.00000 0.00000 -0.00000 0.00000 -0.00000
CX5 -0.05198 -0.05382 0.08154 0.01545 -0.01077
CY5 0.00198 -0.03978 -0.05265 -0.00916 0.00973
CZ5 -0.00000 0.00000 0.00000 -0.00000 0.00000
CX6 0.02212 0.06705 -0.06646 0.03812 -0.00673
CY6 0.05780 0.00028 -0.04467 0.01491 -0.00981
CZ6 0.00000 -0.00000 0.00000 0.00000 -0.00000
CX7 -0.01974 -0.03500 -0.03446 -0.02684 0.00016
CY7 -0.03076 -0.05043 -0.04604 -0.03585 -0.05922
CZ7 -0.00000 0.00000 -0.00000 0.00000 0.00000
CX8 -0.01974 0.03500 -0.03446 0.02684 -0.00016
CY8 -0.03076 0.05043 -0.04604 0.03585 0.05922
CZ8 -0.00000 0.00000 0.00000 -0.00000 0.00000
HX9 -0.11764 0.20944 -0.06044 -0.29253 0.08106
HY9 -0.05543 0.10286 -0.04231 -0.25672 0.06119
HZ9 -0.00000 0.00000 -0.00000 0.00000 -0.00000
HX10 -0.11764 -0.20944 -0.06044 0.29253 -0.08106
HY10 -0.05543 -0.10286 -0.04231 0.25672 -0.06119
HZ10 0.00000 0.00000 -0.00000 -0.00000 -0.00000
HX11 -0.32469 0.05512 -0.17034 0.39171 -0.11406
HY11 0.10627 0.05339 0.03967 -0.14130 0.03473
HZ11 0.00000 -0.00000 0.00000 0.00000 -0.00000
HX12 -0.32469 -0.05512 -0.17034 -0.39171 0.11406
HY12 0.10627 -0.05339 0.03967 0.14130 -0.03473
HZ12 0.00000 -0.00000 0.00000 -0.00000 -0.00000
CX13 -0.01782 -0.01326 0.01182 0.01062 -0.01534
CY13 0.00872 0.02235 0.02657 0.02415 0.07178
CZ13 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
CX14 -0.01782 0.01326 0.01182 -0.01062 0.01534
CY14 0.00872 -0.02235 0.02657 -0.02415 -0.07178
CZ14 0.00000 0.00000 -0.00000 -0.00000 -0.00000
HX15 -0.19077 -0.21734 -0.05930 0.06697 0.49192
HY15 0.00057 -0.01823 -0.04537 -0.06027 -0.18064
HZ15 0.00000 -0.00000 0.00000 -0.00000 -0.00000
HX16 -0.19077 0.21734 -0.05930 -0.06697 -0.49192
HY16 0.00057 0.01823 -0.04537 0.06027 0.18064
HZ16 0.00000 -0.00000 -0.00000 0.00000 -0.00000
HX17 -0.03118 0.00821 0.03741 -0.03049 0.01515
HY17 0.03927 0.01044 -0.06323 0.04445 -0.04027
HZ17 -0.00000 0.00000 0.00000 -0.00000 0.00000
HX18 -0.03118 -0.00821 0.03741 0.03049 -0.01515
HY18 0.03927 -0.01044 -0.06323 -0.04445 0.04027
HZ18 -0.00000 0.00000 -0.00000 0.00000 -0.00000
HX19 -0.05776 0.11395 -0.11583 0.09372 0.25782
HY19 0.01742 -0.04178 0.04887 -0.04262 -0.12208
HZ19 0.00000 -0.00000 -0.00000 0.00000 0.00000
HX20 -0.05776 -0.11395 -0.11583 -0.09372 -0.25782
HY20 0.01742 0.04178 0.04887 0.04262 0.12208
HZ20 0.00000 -0.00000 0.00000 -0.00000 0.00000
36 Bu 37 Bu 38 Ag 39 Bu 40 Bu
Wavenumbers [cm-1] 1445.18 1511.25 1581.03 1590.30 1640.55
Intensities [km/mol] 7.92 19.20 0.00 0.94 14.63
Intensities [relative] 8.07 19.57 0.00 0.96 14.91
CX1 0.00573 -0.00631 0.02380 -0.00566 0.10300
CY1 -0.01516 0.08388 0.02075 0.04234 0.02303
CZ1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
CX2 -0.02616 -0.07740 0.02867 -0.04164 -0.07151
CY2 0.00053 -0.04519 -0.01429 0.00419 0.04906
CZ2 -0.00000 -0.00000 0.00000 -0.00000 0.00000
CX3 0.01995 0.10065 -0.00294 0.01762 -0.04353
CY3 0.01139 0.01199 0.01754 -0.02701 -0.07046
CZ3 -0.00000 0.00000 -0.00000 -0.00000 0.00000
CX4 0.00573 -0.00631 -0.02380 -0.00566 0.10300
CY4 -0.01516 0.08388 -0.02075 0.04234 0.02303
CZ4 -0.00000 -0.00000 0.00000 0.00000 -0.00000
CX5 -0.02616 -0.07740 -0.02867 -0.04164 -0.07151
CY5 0.00053 -0.04519 0.01429 0.00419 0.04906
CZ5 0.00000 0.00000 -0.00000 -0.00000 0.00000
CX6 0.01995 0.10065 0.00294 0.01762 -0.04353
CY6 0.01139 0.01199 -0.01754 -0.02701 -0.07046
CZ6 -0.00000 0.00000 0.00000 -0.00000 -0.00000
CX7 -0.00337 -0.04396 -0.08520 0.06563 -0.03021
CY7 -0.06306 0.00037 0.02526 -0.03000 -0.00845
CZ7 0.00000 -0.00000 -0.00000 0.00000 0.00000
CX8 -0.00337 -0.04396 0.08520 0.06563 -0.03021
CY8 -0.06306 0.00037 -0.02526 -0.03000 -0.00845
CZ8 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
HX9 -0.02183 -0.19379 0.04603 0.04734 0.22894
HY9 -0.02380 -0.24187 0.01319 -0.01284 0.13765
HZ9 0.00000 -0.00000 -0.00000 0.00000 0.00000
HX10 -0.02183 -0.19379 -0.04603 0.04734 0.22894
HY10 -0.02380 -0.24187 -0.01319 -0.01284 0.13765
HZ10 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
HX11 0.02452 0.13218 -0.05242 0.14090 0.27594
HY11 -0.02063 -0.13934 0.01521 -0.06626 -0.07104
HZ11 -0.00000 0.00000 -0.00000 0.00000 -0.00000
HX12 0.02452 0.13218 0.05242 0.14090 0.27594
HY12 -0.02063 -0.13934 -0.01521 -0.06626 -0.07104
HZ12 0.00000 -0.00000 0.00000 0.00000 -0.00000
CX13 -0.01432 0.02085 -0.00018 0.00896 -0.01102
CY13 0.07194 -0.00559 0.01823 -0.02125 0.01301
CZ13 -0.00000 0.00000 0.00000 -0.00000 -0.00000
CX14 -0.01432 0.02085 0.00018 0.00896 -0.01102
CY14 0.07194 -0.00559 -0.01823 -0.02125 0.01301
CZ14 0.00000 -0.00000 -0.00000 0.00000 -0.00000
HX15 0.49285 -0.02145 0.20630 -0.24394 0.00378
HY15 -0.18576 -0.00224 -0.03775 0.03740 -0.01922
HZ15 -0.00000 0.00000 0.00000 -0.00000 -0.00000
HX16 0.49285 -0.02145 -0.20630 -0.24394 0.00378
HY16 -0.18576 -0.00224 0.03775 0.03740 -0.01922
HZ16 0.00000 -0.00000 -0.00000 0.00000 0.00000
HX17 -0.01397 0.06640 -0.13913 -0.11982 0.02821
HY17 0.03925 -0.13622 0.40544 0.37322 -0.11589
HZ17 -0.00000 0.00000 0.00000 -0.00000 0.00000
HX18 -0.01397 0.06640 0.13913 -0.11982 0.02821
HY18 0.03925 -0.13622 -0.40544 0.37322 -0.11589
HZ18 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
HX19 -0.26515 0.09016 -0.36681 -0.35955 0.09792
HY19 0.12377 -0.02195 0.05084 0.04660 -0.00521
HZ19 0.00000 0.00000 -0.00000 0.00000 0.00000
HX20 -0.26515 0.09016 0.36681 -0.35955 0.09792
HY20 0.12377 -0.02195 -0.05084 0.04660 -0.00521
HZ20 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
41 Ag 42 Ag 43 Ag 44 Bu 45 Bu
Wavenumbers [cm-1] 1690.45 1738.23 1822.30 1822.89 3396.20
Intensities [km/mol] 0.00 0.00 0.00 1.51 98.10
Intensities [relative] 0.00 0.00 0.00 1.54 100.00
CX1 -0.01387 -0.08059 -0.00943 -0.02336 0.00004
CY1 0.13383 -0.00561 0.03013 0.01419 0.00017
CZ1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
CX2 0.05138 0.12510 -0.01702 -0.00563 0.00009
CY2 -0.07338 -0.01516 -0.01042 -0.00418 0.00081
CZ2 0.00000 -0.00000 -0.00000 0.00000 0.00000
CX3 0.02894 -0.11076 0.02128 0.00917 0.00080
CY3 0.08959 -0.04482 0.02209 -0.00085 -0.00116
CZ3 -0.00000 -0.00000 0.00000 0.00000 0.00000
CX4 0.01387 0.08059 0.00943 -0.02336 0.00004
CY4 -0.13383 0.00561 -0.03013 0.01419 0.00017
CZ4 0.00000 -0.00000 0.00000 0.00000 -0.00000
CX5 -0.05138 -0.12510 0.01702 -0.00563 0.00009
CY5 0.07338 0.01516 0.01042 -0.00418 0.00081
CZ5 -0.00000 0.00000 -0.00000 0.00000 -0.00000
CX6 -0.02894 0.11076 -0.02128 0.00917 0.00080
CY6 -0.08959 0.04482 -0.02209 -0.00085 -0.00116
CZ6 -0.00000 0.00000 0.00000 -0.00000 -0.00000
CX7 -0.01200 0.02347 0.10801 0.11262 0.00772
CY7 -0.00434 -0.00487 -0.06950 -0.06892 0.01026
CZ7 0.00000 -0.00000 0.00000 0.00000 -0.00000
CX8 0.01200 -0.02347 -0.10801 0.11262 0.00772
CY8 0.00434 0.00487 0.06950 -0.06892 0.01026
CZ8 0.00000 -0.00000 0.00000 -0.00000 0.00000
HX9 0.13821 -0.08661 0.01809 -0.01381 -0.00826
HY9 0.03194 -0.12325 0.00802 -0.02279 0.01086
HZ9 0.00000 -0.00000 0.00000 -0.00000 0.00000
HX10 -0.13821 0.08661 -0.01809 -0.01381 -0.00826
HY10 -0.03194 0.12325 -0.00802 -0.02279 0.01086
HZ10 0.00000 0.00000 -0.00000 -0.00000 -0.00000
HX11 -0.12768 -0.13636 0.00218 0.00685 -0.00311
HY11 -0.01774 0.08827 -0.02094 -0.01065 -0.00919
HZ11 -0.00000 0.00000 0.00000 0.00000 -0.00000
HX12 0.12768 0.13636 -0.00218 0.00685 -0.00311
HY12 0.01774 -0.08827 0.02094 -0.01065 -0.00919
HZ12 -0.00000 -0.00000 -0.00000 0.00000 0.00000
CX13 0.02557 -0.00925 -0.09231 -0.09400 -0.03620
CY13 -0.01810 0.00585 0.07435 0.07547 0.02977
CZ13 -0.00000 0.00000 0.00000 -0.00000 0.00000
CX14 -0.02557 0.00925 0.09231 -0.09400 -0.03620
CY14 0.01810 -0.00585 -0.07435 0.07547 0.02977
CZ14 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
HX15 -0.08625 -0.02936 -0.15754 -0.15433 -0.03714
HY15 0.01488 0.00679 -0.02541 -0.02451 -0.16672
HZ15 -0.00000 0.00000 0.00000 -0.00000 -0.00000
HX16 0.08625 0.02936 0.15754 -0.15433 -0.03714
HY16 -0.01488 -0.00679 0.02541 -0.02451 -0.16672
HZ16 -0.00000 0.00000 -0.00000 0.00000 -0.00000
HX17 0.00456 0.00550 0.03605 -0.03788 0.45387
HY17 -0.08751 0.01086 0.17451 -0.17408 0.14389
HZ17 0.00000 0.00000 0.00000 -0.00000 -0.00000
HX18 -0.00456 -0.00550 -0.03605 -0.03788 0.45387
HY18 0.08751 -0.01086 -0.17451 -0.17408 0.14389
HZ18 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
HX19 0.11553 -0.02271 -0.21034 0.21357 -0.07723
HY19 -0.00331 -0.00243 -0.04416 0.04487 -0.45362
HZ19 -0.00000 0.00000 -0.00000 0.00000 0.00000
HX20 -0.11553 0.02271 0.21034 0.21357 -0.07723
HY20 0.00331 0.00243 0.04416 0.04487 -0.45362
HZ20 0.00000 0.00000 0.00000 0.00000 -0.00000
46 Ag 47 Bu 48 Ag 49 Bu 50 Ag
Wavenumbers [cm-1] 3396.93 3436.87 3436.92 3444.62 3448.11
Intensities [km/mol] 0.00 4.25 0.00 0.94 0.00
Intensities [relative] 0.00 4.33 0.00 0.96 0.00
CX1 -0.00007 0.00155 0.00155 -0.00219 -0.00149
CY1 -0.00016 0.00039 0.00036 0.00094 0.00264
CZ1 -0.00000 0.00000 0.00000 -0.00000 -0.00000
CX2 0.00011 -0.00090 -0.00109 -0.01737 -0.01777
CY2 -0.00027 -0.00247 -0.00290 -0.05043 -0.05046
CZ2 -0.00000 0.00000 -0.00000 0.00000 0.00000
CX3 0.00053 -0.00009 -0.00076 -0.01364 -0.01371
CY3 -0.00101 0.00078 0.00076 0.02134 0.02070
CZ3 0.00000 0.00000 -0.00000 -0.00000 0.00000
CX4 0.00007 0.00155 -0.00155 -0.00219 0.00149
CY4 0.00016 0.00039 -0.00036 0.00094 -0.00264
CZ4 -0.00000 -0.00000 0.00000 0.00000 -0.00000
CX5 -0.00011 -0.00090 0.00109 -0.01737 0.01777
CY5 0.00027 -0.00247 0.00290 -0.05043 0.05046
CZ5 -0.00000 0.00000 -0.00000 0.00000 -0.00000
CX6 -0.00053 -0.00009 0.00076 -0.01364 0.01371
CY6 0.00101 0.00078 -0.00076 0.02134 -0.02070
CZ6 -0.00000 0.00000 -0.00000 -0.00000 0.00000
CX7 -0.00768 -0.00934 -0.00937 0.00042 0.00052
CY7 -0.01015 -0.05781 -0.05785 0.00304 0.00307
CZ7 -0.00000 0.00000 -0.00000 -0.00000 0.00000
CX8 0.00768 -0.00934 0.00937 0.00042 -0.00052
CY8 0.01015 -0.05781 0.05785 0.00304 -0.00307
CZ8 0.00000 -0.00000 0.00000 0.00000 -0.00000
HX9 0.00568 0.00527 -0.00664 0.18525 -0.18405
HY9 -0.00764 -0.00693 0.00859 -0.23222 0.22942
HZ9 -0.00000 0.00000 -0.00000 -0.00000 0.00000
HX10 -0.00568 0.00527 0.00664 0.18525 0.18405
HY10 0.00764 -0.00693 -0.00859 -0.23222 -0.22942
HZ10 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
HX11 0.00055 0.00953 0.01171 0.20902 0.20988
HY11 0.00178 0.02831 0.03375 0.56679 0.56784
HZ11 0.00000 0.00000 0.00000 -0.00000 -0.00000
HX12 -0.00055 0.00953 -0.01171 0.20902 -0.20988
HY12 -0.00178 0.02831 -0.03375 0.56679 -0.56784
HZ12 0.00000 -0.00000 0.00000 -0.00000 0.00000
CX13 0.03624 -0.00984 -0.00966 -0.00042 0.00092
CY13 -0.02974 0.01363 0.01351 -0.00025 -0.00055
CZ13 0.00000 -0.00000 0.00000 0.00000 -0.00000
CX14 -0.03624 -0.00984 0.00966 -0.00042 -0.00092
CY14 0.02974 0.01363 -0.01351 -0.00025 0.00055
CZ14 -0.00000 0.00000 -0.00000 -0.00000 0.00000
HX15 0.03676 0.14401 0.14409 -0.00562 -0.00678
HY15 0.16471 0.63314 0.63348 -0.03248 -0.03449
HZ15 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
HX16 -0.03676 0.14401 -0.14409 -0.00562 0.00678
HY16 -0.16471 0.63314 -0.63348 -0.03248 0.03449
HZ16 -0.00000 0.00000 -0.00000 -0.00000 0.00000
HX17 0.45425 0.08900 -0.08698 0.00749 0.00774
HY17 0.14409 0.02807 -0.02740 0.00211 0.00252
HZ17 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
HX18 -0.45425 0.08900 0.08698 0.00749 -0.00774
HY18 -0.14409 0.02807 0.02740 0.00211 -0.00252
HZ18 -0.00000 0.00000 0.00000 -0.00000 -0.00000
HX19 -0.07729 -0.02607 0.02579 -0.00047 -0.00148
HY19 -0.45416 -0.14053 0.13879 -0.00214 -0.00801
HZ19 0.00000 0.00000 0.00000 0.00000 -0.00000
HX20 0.07729 -0.02607 -0.02579 -0.00047 0.00148
HY20 0.45416 -0.14053 -0.13879 -0.00214 0.00801
HZ20 -0.00000 0.00000 -0.00000 -0.00000 0.00000
51 Bu 52 Ag 53 Bu 54 Ag
Wavenumbers [cm-1] 3466.12 3469.09 3547.48 3547.49
Intensities [km/mol] 5.89 0.00 0.01 0.00
Intensities [relative] 6.00 0.00 0.01 0.00
CX1 -0.00010 0.00214 0.00032 -0.00032
CY1 0.00380 0.00137 -0.00014 0.00015
CZ1 -0.00000 0.00000 0.00000 -0.00000
CX2 -0.01222 0.01180 -0.00002 -0.00007
CY2 -0.02490 0.02510 0.00003 -0.00010
CZ2 0.00000 0.00000 0.00000 -0.00000
CX3 0.03524 -0.03533 0.00022 0.00032
CY3 -0.04142 0.04183 -0.00027 -0.00035
CZ3 -0.00000 -0.00000 -0.00000 -0.00000
CX4 -0.00010 -0.00214 0.00032 0.00032
CY4 0.00380 -0.00137 -0.00014 -0.00015
CZ4 0.00000 -0.00000 0.00000 0.00000
CX5 -0.01222 -0.01180 -0.00002 0.00007
CY5 -0.02490 -0.02510 0.00003 0.00010
CZ5 -0.00000 -0.00000 -0.00000 -0.00000
CX6 0.03524 0.03533 0.00022 -0.00032
CY6 -0.04142 -0.04183 -0.00027 0.00035
CZ6 -0.00000 -0.00000 -0.00000 -0.00000
CX7 0.00014 -0.00005 -0.00068 0.00068
CY7 0.00005 -0.00089 -0.00322 0.00323
CZ7 0.00000 -0.00000 -0.00000 -0.00000
CX8 0.00014 0.00005 -0.00068 -0.00068
CY8 0.00005 0.00089 -0.00322 -0.00323
CZ8 0.00000 0.00000 -0.00000 -0.00000
HX9 -0.37955 -0.38019 -0.00316 0.00404
HY9 0.46951 0.47072 0.00415 -0.00518
HZ9 0.00000 -0.00000 -0.00000 0.00000
HX10 -0.37955 0.38019 -0.00316 -0.00404
HY10 0.46951 -0.47072 0.00415 0.00518
HZ10 0.00000 0.00000 -0.00000 -0.00000
HX11 0.10348 -0.10166 -0.00005 0.00025
HY11 0.27593 -0.27287 0.00014 0.00064
HZ11 0.00000 -0.00000 -0.00000 0.00000
HX12 0.10348 0.10166 -0.00005 -0.00025
HY12 0.27593 0.27287 0.00014 -0.00064
HZ12 0.00000 -0.00000 0.00000 0.00000
CX13 0.00091 0.00085 -0.04397 0.04397
CY13 0.00014 0.00034 -0.05033 0.05033
CZ13 -0.00000 0.00000 0.00000 0.00000
CX14 0.00091 -0.00085 -0.04397 -0.04397
CY14 0.00014 -0.00034 -0.05033 -0.05033
CZ14 -0.00000 -0.00000 0.00000 0.00000
HX15 -0.00109 0.00009 0.00653 -0.00655
HY15 -0.00358 0.00734 0.03721 -0.03733
HZ15 0.00000 0.00000 -0.00000 -0.00000
HX16 -0.00109 -0.00009 0.00653 0.00655
HY16 -0.00358 -0.00734 0.03721 0.03733
HZ16 -0.00000 -0.00000 0.00000 0.00000
HX17 -0.00921 0.00991 0.44774 0.44771
HY17 -0.00284 0.00282 0.13548 0.13546
HZ17 0.00000 -0.00000 -0.00000 -0.00000
HX18 -0.00921 -0.00991 0.44774 -0.44771
HY18 -0.00284 -0.00282 0.13548 -0.13546
HZ18 -0.00000 0.00000 0.00000 -0.00000
HX19 0.00076 -0.00036 0.07485 0.07485
HY19 0.00377 -0.00129 0.46564 0.46566
HZ19 0.00000 0.00000 0.00000 0.00000
HX20 0.00076 0.00036 0.07485 -0.07485
HY20 0.00377 0.00129 0.46564 -0.46566
HZ20 0.00000 -0.00000 -0.00000 0.00000
Normal Modes of low/zero frequencies
1 2 3 4 5
Wavenumbers [cm-1] 0.00 0.00 0.00 0.00 0.00
Intensities [km/mol] 0.00 0.00 0.00 0.00 0.00
Intensities [relative] 0.00 0.00 0.00 0.00 0.00
CX1 0.07977 -0.03508 0.00398 0.00136 -0.00620
CY1 0.00605 0.00114 -0.03746 -0.03526 0.08505
CZ1 -0.00683 -0.02725 0.07857 -0.00863 0.02426
CX2 0.09395 -0.00823 0.01691 0.01057 -0.01976
CY2 0.01824 0.02422 -0.02635 -0.02735 0.07340
CZ2 -0.00094 -0.03916 0.02756 0.01523 -0.00039
CX3 0.09096 -0.01390 0.01418 0.00863 -0.01690
CY3 0.03643 0.05866 -0.00977 -0.01554 0.05601
CZ3 -0.00083 -0.03478 0.00794 0.05875 0.01223
CX4 0.07358 -0.04680 -0.00166 -0.00266 -0.00029
CY4 0.04328 0.07163 -0.00352 -0.01109 0.04945
CZ4 -0.00662 -0.01822 0.03857 0.08048 0.05023
CX5 0.05940 -0.07365 -0.01459 -0.01187 0.01327
CY5 0.03109 0.04856 -0.01463 -0.01900 0.06111
CZ5 -0.01251 -0.00632 0.08958 0.05662 0.07488
CX6 0.06239 -0.06798 -0.01186 -0.00992 0.01041
CY6 0.01291 0.01412 -0.03121 -0.03081 0.07849
CZ6 -0.01262 -0.01070 0.10920 0.01310 0.06226
CX7 0.08370 -0.02765 0.00756 0.00391 -0.00996
CY7 -0.01324 -0.03538 -0.05505 -0.04779 0.10349
CZ7 -0.00667 -0.03259 0.09763 -0.05504 0.00933
CX8 0.06966 -0.05423 -0.00524 -0.00521 0.00347
CY8 0.06257 0.10816 0.01407 0.00144 0.03101
CZ8 -0.00678 -0.01289 0.01951 0.12689 0.06515
HX9 0.05114 -0.08928 -0.02212 -0.01723 0.02117
HY9 0.00388 -0.00297 -0.03945 -0.03667 0.08713
HZ9 -0.01725 -0.00119 0.14874 -0.00433 0.08204
HX10 0.10221 0.00741 0.02444 0.01593 -0.02766
HY10 0.04546 0.07575 -0.00154 -0.00967 0.04737
HZ10 0.00380 -0.04428 -0.03160 0.07618 -0.00756
HX11 0.10750 0.01742 0.02926 0.01936 -0.03271
HY11 0.01323 0.01474 -0.03092 -0.03060 0.07818
HZ11 0.00360 -0.05203 0.00320 -0.00093 -0.02989
HX12 0.04586 -0.09929 -0.02694 -0.02066 0.02622
HY12 0.03610 0.05804 -0.01006 -0.01575 0.05632
HZ12 -0.01705 0.00656 0.11394 0.07278 0.10438
CX13 0.07190 -0.04998 -0.00320 -0.00375 0.00132
CY13 -0.02640 -0.06030 -0.06705 -0.05633 0.11607
CZ13 -0.01177 -0.02296 0.14448 -0.08195 0.02875
CX14 0.08145 -0.03190 0.00551 0.00245 -0.00781
CY14 0.07573 0.13308 0.02607 0.00998 0.01843
CZ14 -0.00168 -0.02252 -0.02734 0.15380 0.04573
HX15 0.09779 -0.00096 0.02041 0.01306 -0.02343
HY15 -0.01648 -0.04152 -0.05801 -0.04989 0.10659
HZ15 -0.00182 -0.04581 0.06939 -0.06725 -0.02067
HX16 0.05556 -0.08092 -0.01810 -0.01436 0.01694
HY16 0.06581 0.11430 0.01703 0.00354 0.02791
HZ16 -0.01163 0.00033 0.04775 0.13910 0.09515
HX17 0.07725 -0.03985 0.00168 -0.00028 -0.00380
HY17 0.08951 0.15918 0.03864 0.01893 0.00525
HZ17 -0.00229 -0.01743 -0.03769 0.18742 0.05925
HX18 0.07610 -0.04203 0.00063 -0.00102 -0.00270
HY18 -0.04018 -0.08640 -0.07962 -0.06528 0.12925
HZ18 -0.01116 -0.02805 0.15483 -0.11557 0.01523
HX19 0.09567 -0.00497 0.01848 0.01169 -0.02141
HY19 0.07343 0.12873 0.02397 0.00849 0.02063
HZ19 0.00328 -0.03577 -0.05726 0.14376 0.01581
HX20 0.05768 -0.07691 -0.01616 -0.01299 0.01492
HY20 -0.02410 -0.05595 -0.06496 -0.05484 0.11388
HZ20 -0.01673 -0.00970 0.17440 -0.07191 0.05867
6
Wavenumbers [cm-1] 0.00
Intensities [km/mol] 0.00
Intensities [relative] 0.00
CX1 -0.00981
CY1 0.01133
CZ1 0.05725
CX2 -0.00596
CY2 0.01465
CZ2 0.14588
CX3 -0.00677
CY3 0.01960
CZ3 0.12121
CX4 -0.01150
CY4 0.02146
CZ4 0.00634
CX5 -0.01536
CY5 0.01815
CZ5 -0.08229
CX6 -0.01454
CY6 0.01320
CZ6 -0.05762
CX7 -0.00875
CY7 0.00609
CZ7 0.08829
CX8 -0.01257
CY8 0.02671
CZ8 -0.02470
HX9 -0.01760
HY9 0.01074
HZ9 -0.12812
HX10 -0.00371
HY10 0.02205
HZ10 0.19171
HX11 -0.00227
HY11 0.01329
HZ11 0.23532
HX12 -0.01904
HY12 0.01951
HZ12 -0.17173
CX13 -0.01196
CY13 0.00251
CZ13 0.01545
CX14 -0.00936
CY14 0.03029
CZ14 0.04814
HX15 -0.00491
HY15 0.00520
HZ15 0.18081
HX16 -0.01640
HY16 0.02759
HZ16 -0.11722
HX17 -0.01050
HY17 0.03404
HZ17 0.01690
HX18 -0.01081
HY18 -0.00124
HZ18 0.04669
HX19 -0.00549
HY19 0.02967
HZ19 0.14121
HX20 -0.01582
HY20 0.00313
HZ20 -0.07763
Zero point energy: 0.17746077 [H] 38948.14 [1/CM] 465.92 [KJ/MOL]
Frequency information read from record 5400.2
KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF
-382.05071124 -382.05071000 -382.05069133 -382.05069385 -382.05070887 -382.05070939 -382.05071000 -382.05070636
**********************************************************************************************************************************
Variable memory released
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