l716
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
Gaussian log |
id |
l716 |
name |
Forces and thermochemistry |
repeat |
* |
pattern |
\s*\(Enter.*l716.* |
pattern2 |
\s*-{10,}$\s*Center\s+Atomic\s+Forces.* |
pattern3 |
\s*Full\smass-weighted\sforce\sconstant\smatrix.* |
pattern4 |
\s*Harmonic\sfrequencies\s\(cm\*\*-1\) |
endPattern |
\sCartesian Forces:\s*Max.*RMS.* |
endOffset |
1 |
keep |
firstandlast |
xml:base |
l716.xml |
Comment
(Enter /usr/local/Gaussian/g03/l716.exe)
Dipole = 8.09131563D-01 1.51014612D-04 1.05648415D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.002228379 0.000335282 -0.001227689
2 6 -0.002107848 -0.000101683 0.000897388
13 17 -0.000052752 -0.000027864 -0.000030081
-------------------------------------------------------------------
Cartesian Forces: Max 0.002768267 RMS 0.000976866
Input
(Enter /usr/local/Gaussian/g03/l716.exe)
Dipole = 8.10731309D-01 1.24950664D-04 1.05916263D+00
Polarizability= 1.80172759D+02 9.64366159D-02 8.96067492D+01
1.42853847D+01 2.32604318D-02 8.23087172D+01
Full mass-weighted force constant matrix:
Low frequencies --- 0.0018 0.0024 0.0026 6.3218 7.5564 17.5412
Low frequencies --- 55.1764 72.8335 137.6925
Diagonal vibrational polarizability:
26.5910881 4.6882388 9.8373439
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A A A
Frequencies -- 55.1630 72.8261 137.6920
Red. masses -- 18.1478 5.0229 13.6980
Frc consts -- 0.0325 0.0157 0.1530
IR Inten -- 2.0482 0.8181 0.0187
Atom AN X Y Z X Y Z X Y Z
1 6 0.06 0.00 -0.26 0.00 0.17 0.00 0.13 0.00 0.17
2 6 0.07 0.00 -0.26 0.13 0.13 0.17 0.14 -0.01 0.22
3 6 0.11 0.00 -0.15 0.13 0.07 0.18 0.16 -0.01 0.27
4 6 0.15 0.00 -0.06 0.00 0.03 0.00 0.14 0.00 0.20
5 6 0.11 0.00 -0.15 -0.13 0.07 -0.18 0.17 0.01 0.27
6 6 0.07 0.00 -0.26 -0.13 0.13 -0.17 0.14 0.01 0.22
7 1 0.09 0.00 -0.21 0.00 0.19 0.00 0.00 0.00 -0.06
8 1 0.05 0.00 -0.30 0.23 0.16 0.30 0.14 -0.01 0.21
9 1 0.13 0.00 -0.11 0.24 0.04 0.33 0.16 0.00 0.27
10 17 0.28 0.00 0.25 0.00 -0.04 0.00 0.00 0.00 -0.16
11 1 0.13 0.00 -0.11 -0.24 0.04 -0.33 0.16 0.00 0.27
12 1 0.05 0.00 -0.30 -0.23 0.16 -0.30 0.14 0.01 0.21
13 17 -0.49 0.00 0.17 0.00 -0.18 0.00 -0.32 0.00 -0.32
31 32 33
A A A
Frequencies -- 3208.5029 3209.2965 3220.1871
Red. masses -- 1.0935 1.0954 1.0956
Frc consts -- 6.6327 6.6474 6.6938
IR Inten -- 0.0967 1.3255 6.8401
Atom AN X Y Z X Y Z X Y Z
1 6 -0.03 0.00 0.02 0.00 0.00 0.00 -0.07 0.00 0.04
2 6 0.01 -0.02 -0.01 -0.02 0.03 0.01 -0.01 0.03 0.00
3 6 -0.03 -0.05 0.01 0.03 0.04 -0.01 0.01 0.01 0.00
4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 6 -0.03 0.05 0.01 -0.03 0.04 0.01 0.01 -0.01 0.00
6 6 0.01 0.02 -0.01 0.02 0.03 -0.01 -0.01 -0.03 0.00
7 1 0.34 0.00 -0.19 0.00 0.00 0.00 0.76 0.00 -0.41
8 1 -0.12 0.21 0.05 0.18 -0.34 -0.07 0.14 -0.27 -0.06
9 1 0.29 0.52 -0.12 -0.28 -0.50 0.11 -0.07 -0.13 0.03
10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 1 0.28 -0.51 -0.12 0.28 -0.51 -0.11 -0.07 0.13 0.03
12 1 -0.11 -0.20 0.05 -0.19 -0.34 0.07 0.14 0.27 -0.06
13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 6 and mass 12.00000
Atom 13 has atomic number 17 and mass 34.96885
Molecular mass: 146.97683 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 621.711322597.891062620.41387
X 0.99993 0.00000 -0.01211
Y 0.00000 1.00000 -0.00020
Z 0.01211 0.00020 0.99993
This molecule is an asymmetric top.
Rotational symmetry number 1.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.13932 0.03334 0.03305
Rotational constants (GHZ): 2.90286 0.69469 0.68872
Zero-point vibrational energy 239538.5 (Joules/Mol)
57.25107 (Kcal/Mol)
Warning -- explicit consideration of 9 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 79.37 104.78 198.11 316.19 433.23
(Kelvin) 579.00 598.41 670.87 884.75 1001.14
1021.11 1123.39 1188.72 1335.78 1418.80
1425.27 1450.92 1475.74 1573.30 1576.04
1702.51 1726.89 1890.42 1948.65 2130.25
2142.13 2250.51 2315.74 4593.02 4597.71
4616.31 4617.46 4633.13
Zero-point correction= 0.091235 (Hartree/Particle)
Thermal correction to Energy= 0.098993
Thermal correction to Enthalpy= 0.099937
Thermal correction to Gibbs Free Energy= 0.056309
Sum of electronic and zero-point Energies= -1152.025536
Sum of electronic and thermal Energies= -1152.017779
Sum of electronic and thermal Enthalpies= -1152.016835
Sum of electronic and thermal Free Energies= -1152.060463
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 62.119 26.952 91.823
Electronic 0.000 0.000 1.377
Translational 0.889 2.981 40.866
Rotational 0.889 2.981 29.827
Vibrational 60.342 20.991 19.753
Vibration 1 0.596 1.976 4.623
Vibration 2 0.599 1.967 4.075
Vibration 3 0.614 1.916 2.836
Vibration 4 0.647 1.811 1.961
Vibration 5 0.693 1.672 1.411
Vibration 6 0.768 1.465 0.954
Vibration 7 0.779 1.436 0.906
Vibration 8 0.824 1.325 0.748
Vibration 9 0.974 1.000 0.425
Q Log10(Q) Ln(Q)
Total Bot 0.125789D-25 -25.900357 -59.637776
Total V=0 0.116124D+17 16.064923 36.990851
Vib (Bot) 0.121941D-39 -39.913852 -91.905040
Vib (Bot) 1 0.374552D+01 0.573512 1.320560
Vib (Bot) 2 0.283089D+01 0.451922 1.040590
Vib (Bot) 3 0.147766D+01 0.169573 0.390456
Vib (Bot) 4 0.900154D+00 -0.045683 -0.105190
Vib (Bot) 5 0.631193D+00 -0.199838 -0.460144
Vib (Bot) 6 0.442116D+00 -0.354463 -0.816182
Vib (Bot) 7 0.423491D+00 -0.373156 -0.859222
Vib (Bot) 8 0.362877D+00 -0.440241 -1.013691
Vib (Bot) 9 0.239087D+00 -0.621444 -1.430927
Vib (V=0) 0.112571D+03 2.051428 4.723587
Vib (V=0) 1 0.427875D+01 0.631316 1.453660
Vib (V=0) 2 0.337470D+01 0.528235 1.216307
Vib (V=0) 3 0.205996D+01 0.313858 0.722685
Vib (V=0) 4 0.152970D+01 0.184606 0.425070
Vib (V=0) 5 0.130524D+01 0.115689 0.266383
Vib (V=0) 6 0.116743D+01 0.067232 0.154807
Vib (V=0) 7 0.115524D+01 0.062674 0.144312
Vib (V=0) 8 0.111780D+01 0.048365 0.111365
Vib (V=0) 9 0.105422D+01 0.022932 0.052804
Electronic 0.200000D+01 0.301030 0.693147
Translational 0.700372D+08 7.845328 18.064536
Rotational 0.736438D+06 5.867136 13.509580
chlorobz/cl complex basis
IR Spectrum
33333 1 1 11 1 1 11 11 11
22211 6 5 44 3 3 21 00 0099 9 8 7 76 6 4 44 3 2 1
20099 1 6 88 5 1 08 99 2098 2 2 8 19 1 6 10 0 2 3 75
09962 0 4 91 4 4 03 54 6816 8 6 1 06 5 6 62 1 0 8 35
XXXXX X X XX X X XX XX XXXX X X X XX X X X X X XX
X X X X X X
X X X X
X X X X
X X X X
X X X
X X
X X
X X
X X
X
X
X
X
X
X
X
X
X
X
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000023985 0.000196130 0.000000048
2 6 0.000221899 0.000014148 0.000079947
13 17 -0.000016936 -0.000125855 -0.000007891
-------------------------------------------------------------------
Cartesian Forces: Max 0.000316775 RMS 0.000090617
Output text
1<comment class="example.output" id="l716">
2<module cmlx:templateRef="l716"> (Enter /usr/local/Gaussian/g03/l716.exe) Dipole = 8.10731309D-01 1.24950664D-04 1.05916263D+00 Polarizability= 1.80172759D+02 9.64366159D-02 8.96067492D+01 1.42853847D+01 2.32604318D-02 8.23087172D+01
3 <module cmlx:lineCount="50" cmlx:templateRef="l716.forcematrix">
4 <module cmlx:lineCount="2" cmlx:templateRef="lowfreq">
5 <array dataType="xsd:double" size="9" dictRef="g:1716.lowfreq" cmlx:templateRef="lowfreq">0.0018 0.0024 0.0026 6.3218 7.5564 17.5412 55.1764 72.8335 137.6925</array>
6 </module>
7 <module cmlx:lineCount="3" cmlx:templateRef="l716.diagvib">
8 <array dataType="xsd:double" size="3" dictRef="cc:diagvib" cmlx:templateRef="diagvib">26.5910881 4.6882388 9.8373439</array> Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
9 </module> activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.1630 72.8261 137.6920 Red. masses -- 18.1478 5.0229 13.6980 Frc consts -- 0.0325 0.0157 0.1530 IR Inten -- 2.0482 0.8181 0.0187 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.26 0.00 0.17 0.00 0.13 0.00 0.17 2 6 0.07 0.00 -0.26 0.13 0.13 0.17 0.14 -0.01 0.22 3 6 0.11 0.00 -0.15 0.13 0.07 0.18 0.16 -0.01 0.27 4 6 0.15 0.00 -0.06 0.00 0.03 0.00 0.14 0.00 0.20 5 6 0.11 0.00 -0.15 -0.13 0.07 -0.18 0.17 0.01 0.27 6 6 0.07 0.00 -0.26 -0.13 0.13 -0.17 0.14 0.01 0.22 7 1 0.09 0.00 -0.21 0.00 0.19 0.00 0.00 0.00 -0.06 8 1 0.05 0.00 -0.30 0.23 0.16 0.30 0.14 -0.01 0.21 9 1 0.13 0.00 -0.11 0.24 0.04 0.33 0.16 0.00 0.27 10 17 0.28 0.00 0.25 0.00 -0.04 0.00 0.00 0.00 -0.16 11 1 0.13 0.00 -0.11 -0.24 0.04 -0.33 0.16 0.00 0.27 12 1 0.05 0.00 -0.30 -0.23 0.16 -0.30 0.14 0.01 0.21 13 17 -0.49 0.00 0.17 0.00 -0.18 0.00 -0.32 0.00 -0.32 31 32 33 A A A Frequencies -- 3208.5029 3209.2965 3220.1871 Red. masses -- 1.0935 1.0954 1.0956 Frc consts -- 6.6327 6.6474 6.6938 IR Inten -- 0.0967 1.3255 6.8401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.00 0.00 0.00 -0.07 0.00 0.04 2 6 0.01 -0.02 -0.01 -0.02 0.03 0.01 -0.01 0.03 0.00 3 6 -0.03 -0.05 0.01 0.03 0.04 -0.01 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.05 0.01 -0.03 0.04 0.01 0.01 -0.01 0.00 6 6 0.01 0.02 -0.01 0.02 0.03 -0.01 -0.01 -0.03 0.00 7 1 0.34 0.00 -0.19 0.00 0.00 0.00 0.76 0.00 -0.41 8 1 -0.12 0.21 0.05 0.18 -0.34 -0.07 0.14 -0.27 -0.06 9 1 0.29 0.52 -0.12 -0.28 -0.50 0.11 -0.07 -0.13 0.03 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.28 -0.51 -0.12 0.28 -0.51 -0.11 -0.07 0.13 0.03 12 1 -0.11 -0.20 0.05 -0.19 -0.34 0.07 0.14 0.27 -0.06 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 </module>
11 <module cmlx:lineCount="32" cmlx:templateRef="l716.thermochemistry">
12 <scalar dataType="xsd:double" dictRef="cc:temp">298.15</scalar>
13 <scalar dataType="xsd:double" dictRef="cc:press">1.0</scalar>
14 <list cmlx:lineCount="3" cmlx:templateRef="mass">
15 <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 13</array>
16 <array dataType="xsd:integer" dictRef="x:elementType" size="3">6 6 17</array>
17 <array dataType="xsd:double" dictRef="cc:atomicmass" size="3">12.0 12.0 34.96885</array>
18 </list>
19 <scalar dataType="xsd:double" dictRef="cc:molmass" cmlx:templateRef="molmass">146.97683</scalar>
20 <matrix rows="3" columns="3" dataType="xsd:double" dictRef="cc:moi.eigenvectors">0.99993 0.0 -0.01211 0.0 1.0 -2.0E-4 0.01211 2.0E-4 0.99993</matrix>
21 <array dataType="xsd:double" size="3" dictRef="cc:moi" cmlx:templateRef="eigen">621.71132 2597.89106 2620.41387</array>
22 <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar> Warning -- assumption of classical behavior for rotation may cause significant error
23 <array dataType="xsd:double" size="3" dictRef="cc:rottemp" cmlx:templateRef="rottemp">0.13932 0.03334 0.03305</array>
24 <array dataType="xsd:double" size="3" dictRef="cc:rotconst" cmlx:templateRef="rotconst">2.90286 0.69469 0.68872</array>
25 <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">239538.5</scalar> Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error
26 <array dataType="xsd:double" size="10" dictRef="cc:vibtemp">79.37 104.78 198.11 316.19 433.23 579.0 598.41 670.87 884.75 1001.14</array>
27 </module>
28 <module cmlx:lineCount="9" cmlx:templateRef="l716.zeropoint">
29 <scalar dataType="xsd:string" dictRef="cc:zpe.correction">0.091235</scalar>
30 <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrener">0.098993</scalar>
31 <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrenthalpy">0.099937</scalar>
32 <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrgfe">0.056309</scalar>
33 <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectzpe">-1152.025536</scalar>
34 <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermal">-1152.017779</scalar>
35 <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermal">-1152.016835</scalar>
36 <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermalfe">-1152.060463</scalar>
37 </module>
38 <module cmlx:lineCount="43" cmlx:templateRef="l716.thermoprops">
39 <list cmlx:templateRef="total">
40 <scalar dataType="xsd:double" dictRef="cc:ethermo.total">62.119</scalar>
41 <scalar dataType="xsd:double" dictRef="cc:cv.total">26.952</scalar>
42 <scalar dataType="xsd:double" dictRef="cc:s.total">91.823</scalar>
43 </list>
44 <list cmlx:templateRef="elect">
45 <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.0</scalar>
46 <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.0</scalar>
47 <scalar dataType="xsd:double" dictRef="cc:s.elect">1.377</scalar>
48 </list>
49 <list cmlx:templateRef="trans">
50 <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
51 <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
52 <scalar dataType="xsd:double" dictRef="cc:s.trans">40.866</scalar>
53 </list>
54 <list cmlx:templateRef="rot">
55 <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
56 <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
57 <scalar dataType="xsd:double" dictRef="cc:s.rot">29.827</scalar>
58 </list>
59 <list cmlx:templateRef="vib">
60 <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">60.342</scalar>
61 <scalar dataType="xsd:double" dictRef="cc:cv.vib">20.991</scalar>
62 <scalar dataType="xsd:double" dictRef="cc:s.vob">19.753</scalar>
63 </list>
64 <list cmlx:templateRef="vibn">
65 <list>
66 <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
67 <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
68 <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
69 <scalar dataType="xsd:double" dictRef="cc:s.vob">4.623</scalar>
70 </list>
71 <list>
72 <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
73 <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
74 <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
75 <scalar dataType="xsd:double" dictRef="cc:s.vob">4.075</scalar>
76 </list>
77 <list>
78 <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
79 <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
80 <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.916</scalar>
81 <scalar dataType="xsd:double" dictRef="cc:s.vob">2.836</scalar>
82 </list>
83 <list>
84 <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
85 <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
86 <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.811</scalar>
87 <scalar dataType="xsd:double" dictRef="cc:s.vob">1.961</scalar>
88 </list>
89 <list>
90 <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
91 <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.693</scalar>
92 <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.672</scalar>
93 <scalar dataType="xsd:double" dictRef="cc:s.vob">1.411</scalar>
94 </list>
95 <list>
96 <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
97 <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.768</scalar>
98 <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.465</scalar>
99 <scalar dataType="xsd:double" dictRef="cc:s.vob">0.954</scalar>
100 </list>
101 <list>
102 <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
103 <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.779</scalar>
104 <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.436</scalar>
105 <scalar dataType="xsd:double" dictRef="cc:s.vob">0.906</scalar>
106 </list>
107 <list>
108 <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
109 <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.824</scalar>
110 <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.325</scalar>
111 <scalar dataType="xsd:double" dictRef="cc:s.vob">0.748</scalar>
112 </list>
113 <list>
114 <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
115 <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.974</scalar>
116 <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.0</scalar>
117 <scalar dataType="xsd:double" dictRef="cc:s.vob">0.425</scalar>
118 </list>
119 </list>
120 <list cmlx:templateRef="totalbot">
121 <scalar dataType="xsd:double" dictRef="cc:q.total">1.25789E-26</scalar>
122 <scalar dataType="xsd:double" dictRef="cc:logq.total">-25.900357</scalar>
123 <scalar dataType="xsd:double" dictRef="cc:lnq.total">-59.637776</scalar>
124 </list>
125 <list cmlx:templateRef="totalv0">
126 <scalar dataType="xsd:double" dictRef="cc:q.v0">1.16124E16</scalar>
127 <scalar dataType="xsd:double" dictRef="cc:logq.v0">16.064923</scalar>
128 <scalar dataType="xsd:double" dictRef="cc:lnq.v0">36.990851</scalar>
129 </list>
130 <list cmlx:templateRef="vibbot">
131 <scalar dataType="xsd:double" dictRef="cc:q.vibbot">1.21941E-40</scalar>
132 <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-39.913852</scalar>
133 <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-91.90504</scalar>
134 </list>
135 <list cmlx:templateRef="vibbot">
136 <list>
137 <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
138 <scalar dataType="xsd:double" dictRef="cc:q.vibbot">3.74552</scalar>
139 <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.573512</scalar>
140 <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">1.32056</scalar>
141 </list>
142 <list>
143 <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
144 <scalar dataType="xsd:double" dictRef="cc:q.vibbot">2.83089</scalar>
145 <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.451922</scalar>
146 <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">1.04059</scalar>
147 </list>
148 <list>
149 <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
150 <scalar dataType="xsd:double" dictRef="cc:q.vibbot">1.47766</scalar>
151 <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.169573</scalar>
152 <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.390456</scalar>
153 </list>
154 <list>
155 <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
156 <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.900154</scalar>
157 <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.045683</scalar>
158 <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.10519</scalar>
159 </list>
160 <list>
161 <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
162 <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.631193</scalar>
163 <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.199838</scalar>
164 <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.460144</scalar>
165 </list>
166 <list>
167 <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
168 <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.442116</scalar>
169 <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.354463</scalar>
170 <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.816182</scalar>
171 </list>
172 <list>
173 <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
174 <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.423491</scalar>
175 <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.373156</scalar>
176 <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.859222</scalar>
177 </list>
178 <list>
179 <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
180 <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.362877</scalar>
181 <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.440241</scalar>
182 <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.013691</scalar>
183 </list>
184 <list>
185 <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
186 <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.239087</scalar>
187 <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.621444</scalar>
188 <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.430927</scalar>
189 </list>
190 </list>
191 <list cmlx:templateRef="vibv0">
192 <scalar dataType="xsd:double" dictRef="cc:q.vibv0">112.571</scalar>
193 <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">2.051428</scalar>
194 <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">4.723587</scalar>
195 </list>
196 <list cmlx:templateRef="vibv0">
197 <list>
198 <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
199 <scalar dataType="xsd:double" dictRef="cc:q.vibv0">4.27875</scalar>
200 <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.631316</scalar>
201 <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">1.45366</scalar>
202 </list>
203 <list>
204 <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
205 <scalar dataType="xsd:double" dictRef="cc:q.vibv0">3.3747</scalar>
206 <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.528235</scalar>
207 <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">1.216307</scalar>
208 </list>
209 <list>
210 <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
211 <scalar dataType="xsd:double" dictRef="cc:q.vibv0">2.05996</scalar>
212 <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.313858</scalar>
213 <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.722685</scalar>
214 </list>
215 <list>
216 <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
217 <scalar dataType="xsd:double" dictRef="cc:q.vibv0">1.5297</scalar>
218 <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.184606</scalar>
219 <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.42507</scalar>
220 </list>
221 <list>
222 <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
223 <scalar dataType="xsd:double" dictRef="cc:q.vibv0">1.30524</scalar>
224 <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.115689</scalar>
225 <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.266383</scalar>
226 </list>
227 <list>
228 <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
229 <scalar dataType="xsd:double" dictRef="cc:q.vibv0">1.16743</scalar>
230 <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.067232</scalar>
231 <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.154807</scalar>
232 </list>
233 <list>
234 <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
235 <scalar dataType="xsd:double" dictRef="cc:q.vibv0">1.15524</scalar>
236 <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.062674</scalar>
237 <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.144312</scalar>
238 </list>
239 <list>
240 <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
241 <scalar dataType="xsd:double" dictRef="cc:q.vibv0">1.1178</scalar>
242 <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.048365</scalar>
243 <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.111365</scalar>
244 </list>
245 <list>
246 <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
247 <scalar dataType="xsd:double" dictRef="cc:q.vibv0">1.05422</scalar>
248 <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.022932</scalar>
249 <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.052804</scalar>
250 </list>
251 </list>
252 <list cmlx:templateRef="elect">
253 <scalar dataType="xsd:double" dictRef="cc:q.elect">2.0</scalar>
254 <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.30103</scalar>
255 <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.693147</scalar>
256 </list>
257 <list cmlx:templateRef="trans">
258 <scalar dataType="xsd:double" dictRef="cc:q.trans">7.00372E7</scalar>
259 <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.845328</scalar>
260 <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.064536</scalar>
261 </list>
262 <list cmlx:templateRef="rot">
263 <scalar dataType="xsd:double" dictRef="cc:q.rot">736438.0</scalar>
264 <scalar dataType="xsd:double" dictRef="cc:logq.rot">5.867136</scalar>
265 <scalar dataType="xsd:double" dictRef="cc:lnq.rot">13.50958</scalar>
266 </list>
267 </module>
268 <module cmlx:lineCount="28" cmlx:templateRef="l716.irspectrum">
269 <scalar dataType="xsd:string" dictRef="g:irspectrum" cmlx:templateRef="discard">chlorobz/cl complex basis</scalar>
270 </module>
271 <list cmlx:templateRef="l716">
272 <scalar dataType="xsd:string" dictRef="g:l716" />
273 <scalar dataType="xsd:string" dictRef="g:l716">***** Axes restored to original set *****</scalar>
274 </list>
275 <module cmlx:lineCount="9" cmlx:templateRef="l716.forces">
276 <list cmlx:lineCount="3" cmlx:templateRef="force">
277 <array dataType="xsd:integer" dictRef="x:serial" size="3">1 2 13</array>
278 <array dataType="xsd:integer" dictRef="x:elementType" size="3">6 6 17</array>
279 <list>
280 <array dataType="xsd:double" size="3" dictRef="cc:force">-2.3985E-5 1.9613E-4 4.8E-8</array>
281 <array dataType="xsd:double" size="3" dictRef="cc:force">2.21899E-4 1.4148E-5 7.9947E-5</array>
282 <array dataType="xsd:double" size="3" dictRef="cc:force">-1.6936E-5 -1.25855E-4 -7.891E-6</array>
283 </list>
284 </list>
285 <list cmlx:templateRef="cartesianforce">
286 <scalar dataType="xsd:double" dictRef="cc:maxforce">3.16775E-4</scalar>
287 <scalar dataType="xsd:double" dictRef="cc:rmsforce">9.0617E-5</scalar>
288 </list>
289 </module>
290</module>
291 </comment>
Template definition
1<templateList> <xi:include href="l716/l716.dipole.xml" /> <xi:include href="l716/l716.polarizability.xml" /> <xi:include href="l716/l716.secondderiv.xml" /> <xi:include href="l716/l716.forceconstants.xml" /> <xi:include href="l716/l716.forcematrix.xml" /> <xi:include href="l716/l716.forces.xml" /> <xi:include href="l716/l716.zeropoint.xml" /> <xi:include href="l716/l716.freq.chunk.xml" /> <xi:include href="l716/thermochemistry/l716.thermochemistry.xml" /> <xi:include href="l716/thermochemistry/l716.thermoprops.xml" /> <xi:include href="l716/l716.irspectrum.xml" />
2 </templateList>
3<record repeat="*" id="l716">{X,g:l716}</record>