Punch-File (*.pnc)
Neben dem Output-File wird bei jeder Rechnung ein Punch-File mit der Extention .pnc erzeugt, der Informationen enthält („Löcher“ in der „Lochkarte“), die für eine Folgerechnung in einem neuen Input-File genutzt werden können. Die wichtigsten Information sind dabei eine optimierte Geometrie und verbesserte MO’s.
Beispiel: N2O4 (n2o4_6g_zmt_opt.pnc, die Startdaten und die Daten der einzelnen Optimierungsschritte wurden weggelassen).
----- RESULTS FROM SUCCESSFUL RHF GEOMETRY SEARCH -----
----- COORDS, ORBS, GRADIENT, AND APPROX. HESSIAN
-----
COORDINATES OF
SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
N1 7.0 0.0000000000
0.0000000000 -0.8098269294
O3 8.0 1.1484624448
0.0000000000 -1.3201874544
--- OPTIMIZED RHF
MO-S --- GENERATED AT 10:10:54 LT
11-JUN-2002
E=
-406.4086481916, E(NUC)=
233.8094293291
$VEC
1 1 0.00000000E+00
0.00000000E+00-2.91255888E-03 0.00000000E+00 0.00000000E+00
1 2 0.00000000E+00 0.00000000E+00
2.91255888E-03 0.00000000E+00 0.00000000E+00
1 3 4.98442004E-01 7.13380670E-03
1.53023909E-03 0.00000000E+00 8.03375928E-04
1 4 4.98442004E-01
7.13380670E-03-1.53023909E-03 0.00000000E+00-8.03375928E-04
1
5-4.98442004E-01-7.13380670E-03-1.53023909E-03 0.00000000E+00
8.03375928E-04
1 6-4.98442004E-01-7.13380670E-03
1.53023909E-03 0.00000000E+00-8.03375928E-04
2 1 0.00000000E+00 0.00000000E+00
2.80947502E-03 0.00000000E+00 0.00000000E+00
2 2 0.00000000E+00 0.00000000E+00
2.80947502E-03 0.00000000E+00 0.00000000E+00
2 3 4.98449616E-01 7.09049741E-03
1.53054302E-03 0.00000000E+00 7.62839686E-04
2 4-4.98449616E-01-7.09049741E-03
1.53054302E-03 0.00000000E+00 7.62839686E-04
2 5 4.98449616E-01 7.09049741E-03
1.53054302E-03 0.00000000E+00-7.62839686E-04
2 6-4.98449616E-01-7.09049741E-03
1.53054302E-03 0.00000000E+00-7.62839686E-04
3 1-3.17124733E-04 3.42010569E-03
0.00000000E+00 0.00000000E+00 1.24639020E-03
3 2 3.17124733E-04-3.42010569E-03
0.00000000E+00 0.00000000E+00 1.24639020E-03
3 3 4.98443627E-01 7.06126372E-03
1.54078966E-03 0.00000000E+00 6.16038457E-04
3 4-4.98443627E-01-7.06126372E-03
1.54078966E-03 0.00000000E+00 6.16038457E-04
3
5-4.98443627E-01-7.06126372E-03-1.54078966E-03 0.00000000E+00
6.16038457E-04
3 6 4.98443627E-01
7.06126372E-03-1.54078966E-03 0.00000000E+00 6.16038457E-04
4 1 3.19590640E-04-3.36665423E-03
0.00000000E+00 0.00000000E+00-1.25332458E-03
4 2 3.19590640E-04-3.36665423E-03
0.00000000E+00 0.00000000E+00 1.25332458E-03
4 3 4.98454214E-01 7.01283221E-03
1.55724826E-03 0.00000000E+00 5.59082591E-04
4 4 4.98454214E-01
7.01283221E-03-1.55724826E-03 0.00000000E+00-5.59082591E-04
4 5 4.98454214E-01 7.01283221E-03
1.55724826E-03 0.00000000E+00-5.59082591E-04
4 6 4.98454214E-01
7.01283221E-03-1.55724826E-03 0.00000000E+00 5.59082591E-04
5 1 7.04491773E-01 1.27476191E-02
0.00000000E+00 0.00000000E+00-5.56992456E-04
5 2-7.04491773E-01-1.27476191E-02 0.00000000E+00
0.00000000E+00-5.56992456E-04
5 3-1.38241915E-04 2.09360527E-03
1.20970072E-03 0.00000000E+00 4.62952125E-04
5 4 1.38241915E-04-2.09360527E-03
1.20970072E-03 0.00000000E+00 4.62952125E-04
5 5
1.38241915E-04-2.09360527E-03-1.20970072E-03 0.00000000E+00 4.62952125E-04
5 6-1.38241915E-04
2.09360527E-03-1.20970072E-03 0.00000000E+00 4.62952125E-04
6 1 7.04838716E-01 1.01828330E-02
0.00000000E+00 0.00000000E+00 1.73176630E-03
6 2 7.04838716E-01 1.01828330E-02
0.00000000E+00 0.00000000E+00-1.73176630E-03
6 3
1.48359724E-04-2.07043297E-03-1.18078218E-03 0.00000000E+00-4.23706076E-04
6 4 1.48359724E-04-2.07043297E-03
1.18078218E-03 0.00000000E+00 4.23706076E-04
6 5
1.48359724E-04-2.07043297E-03-1.18078218E-03 0.00000000E+00 4.23706076E-04
6 6 1.48359724E-04-2.07043297E-03
1.18078218E-03 0.00000000E+00-4.23706076E-04
7 1-1.21689649E-01 3.96975156E-01
0.00000000E+00 0.00000000E+00 2.28065217E-02
7 2-1.21689649E-01 3.96975156E-01
0.00000000E+00 0.00000000E+00-2.28065217E-02
7 3-7.63228376E-02 2.62238450E-01
7.23976433E-02 0.00000000E+00 3.35878117E-02
7 4-7.63228376E-02
2.62238450E-01-7.23976433E-02 0.00000000E+00-3.35878117E-02
7 5-7.63228376E-02 2.62238450E-01
7.23976433E-02 0.00000000E+00-3.35878117E-02
7 6-7.63228376E-02 2.62238450E-01-7.23976433E-02
0.00000000E+00 3.35878117E-02
8 1-1.09726157E-01 3.68738264E-01
0.00000000E+00 0.00000000E+00 8.79480434E-02
8 2 1.09726157E-01-3.68738264E-01
0.00000000E+00 0.00000000E+00 8.79480434E-02
8 3
8.69100079E-02-3.06095912E-01-7.98085457E-02 0.00000000E+00-2.90840567E-02
8 4-8.69100079E-02
3.06095912E-01-7.98085457E-02 0.00000000E+00-2.90840567E-02
8 5-8.69100079E-02 3.06095912E-01
7.98085457E-02 0.00000000E+00-2.90840567E-02
8 6 8.69100079E-02-3.06095912E-01
7.98085457E-02 0.00000000E+00-2.90840567E-02
9 1 0.00000000E+00
0.00000000E+00-2.29488395E-01 0.00000000E+00 0.00000000E+00
9 2 0.00000000E+00
0.00000000E+00-2.29488395E-01 0.00000000E+00 0.00000000E+00
9 3-1.06525202E-01 3.95983122E-01
5.83730692E-02 0.00000000E+00 3.86486078E-02
9 4 1.06525202E-01-3.95983122E-01
5.83730692E-02 0.00000000E+00 3.86486078E-02
9 5-1.06525202E-01 3.95983122E-01
5.83730692E-02 0.00000000E+00-3.86486078E-02
9 6 1.06525202E-01-3.95983122E-01 5.83730692E-02
0.00000000E+00-3.86486078E-02
10 1
0.00000000E+00 0.00000000E+00 2.28643279E-01 0.00000000E+00 0.00000000E+00
10 2
0.00000000E+00 0.00000000E+00-2.28643279E-01 0.00000000E+00 0.00000000E+00
10
3-1.10366502E-01 4.13786173E-01 6.00930401E-02 0.00000000E+00
3.12660899E-02
10
4-1.10366502E-01 4.13786173E-01-6.00930401E-02
0.00000000E+00-3.12660899E-02
10 5
1.10366502E-01-4.13786173E-01-6.00930401E-02 0.00000000E+00 3.12660899E-02
10 6
1.10366502E-01-4.13786173E-01 6.00930401E-02 0.00000000E+00-3.12660899E-02
11
1-8.83433592E-02 3.77169614E-01 0.00000000E+00
0.00000000E+00-3.11648180E-01
11
2-8.83433592E-02 3.77169614E-01 0.00000000E+00 0.00000000E+00
3.11648180E-01
11 3
7.86801459E-02-3.46622673E-01 1.66187473E-02 0.00000000E+00 8.23935824E-02
11 4
7.86801459E-02-3.46622673E-01-1.66187473E-02 0.00000000E+00-8.23935824E-02
11 5
7.86801459E-02-3.46622673E-01 1.66187473E-02 0.00000000E+00-8.23935824E-02
11 6
7.86801459E-02-3.46622673E-01-1.66187473E-02 0.00000000E+00 8.23935824E-02
12 1-1.06313979E-01
4.77853455E-01 0.00000000E+00 0.00000000E+00 8.06232708E-02
12 2
1.06313979E-01-4.77853455E-01 0.00000000E+00 0.00000000E+00 8.06232708E-02
12
3-8.87781047E-02 4.30695043E-01-1.94527597E-01
0.00000000E+00-5.75403023E-02
12 4
8.87781047E-02-4.30695043E-01-1.94527597E-01 0.00000000E+00-5.75403023E-02
12 5
8.87781047E-02-4.30695043E-01 1.94527597E-01 0.00000000E+00-5.75403023E-02
12
6-8.87781047E-02 4.30695043E-01 1.94527597E-01
0.00000000E+00-5.75403023E-02
13
1-4.71022741E-02 2.13256451E-01 0.00000000E+00 0.00000000E+00
3.68017376E-01
13
2-4.71022741E-02 2.13256451E-01 0.00000000E+00
0.00000000E+00-3.68017376E-01
13 3
5.71565292E-02-2.92219738E-01 2.51210964E-01 0.00000000E+00-1.11623377E-01
13 4
5.71565292E-02-2.92219738E-01-2.51210964E-01 0.00000000E+00 1.11623377E-01
13 5
5.71565292E-02-2.92219738E-01 2.51210964E-01 0.00000000E+00 1.11623377E-01
13 6
5.71565292E-02-2.92219738E-01-2.51210964E-01 0.00000000E+00-1.11623377E-01
14 1 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.08280525E-01 0.00000000E+00
14 2
0.00000000E+00 0.00000000E+00 0.00000000E+00 5.08280525E-01 0.00000000E+00
14 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 2.53365150E-01 0.00000000E+00
14 4
0.00000000E+00 0.00000000E+00 0.00000000E+00 2.53365150E-01 0.00000000E+00
14 5
0.00000000E+00 0.00000000E+00 0.00000000E+00 2.53365150E-01 0.00000000E+00
14 6
0.00000000E+00 0.00000000E+00 0.00000000E+00 2.53365150E-01 0.00000000E+00
15 1
0.00000000E+00 0.00000000E+00 3.84897387E-01 0.00000000E+00 0.00000000E+00
15 2
0.00000000E+00 0.00000000E+00 3.84897387E-01 0.00000000E+00 0.00000000E+00
15
3-6.13672858E-02 3.28052784E-01-1.89936629E-01
0.00000000E+00-2.19092729E-01
15 4
6.13672858E-02-3.28052784E-01-1.89936629E-01 0.00000000E+00-2.19092729E-01
15
5-6.13672858E-02 3.28052784E-01-1.89936629E-01 0.00000000E+00
2.19092729E-01
15 6
6.13672858E-02-3.28052784E-01-1.89936629E-01 0.00000000E+00 2.19092729E-01
16 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 4.94046586E-01 0.00000000E+00
16 2
0.00000000E+00 0.00000000E+00 0.00000000E+00-4.94046586E-01 0.00000000E+00
16 3
0.00000000E+00 0.00000000E+00 0.00000000E+00-3.02547264E-01 0.00000000E+00
16 4
0.00000000E+00 0.00000000E+00 0.00000000E+00 3.02547264E-01 0.00000000E+00
16 5
0.00000000E+00 0.00000000E+00 0.00000000E+00 3.02547264E-01 0.00000000E+00
16 6
0.00000000E+00 0.00000000E+00 0.00000000E+00-3.02547264E-01 0.00000000E+00
17 1
0.00000000E+00 0.00000000E+00 3.98820497E-01 0.00000000E+00 0.00000000E+00
17 2 0.00000000E+00
0.00000000E+00-3.98820497E-01 0.00000000E+00 0.00000000E+00
17 3
5.47321009E-02-3.00949244E-01 2.33781474E-01 0.00000000E+00 2.05028494E-01
17 4
5.47321009E-02-3.00949244E-01-2.33781474E-01 0.00000000E+00-2.05028494E-01
17
5-5.47321009E-02 3.00949244E-01-2.33781474E-01 0.00000000E+00
2.05028494E-01
17
6-5.47321009E-02 3.00949244E-01 2.33781474E-01
0.00000000E+00-2.05028494E-01
18 1
3.95087535E-02-1.94751062E-01 0.00000000E+00 0.00000000E+00 2.95434369E-01
18
2-3.95087535E-02 1.94751062E-01 0.00000000E+00 0.00000000E+00
2.95434369E-01
18
3-1.72465411E-04 4.86868242E-03-1.58127056E-01 0.00000000E+00
4.01992956E-01
18 4
1.72465411E-04-4.86868242E-03-1.58127056E-01 0.00000000E+00 4.01992956E-01
18 5 1.72465411E-04-4.86868242E-03
1.58127056E-01 0.00000000E+00 4.01992956E-01
18
6-1.72465411E-04 4.86868242E-03 1.58127056E-01 0.00000000E+00
4.01992956E-01
19 1
0.00000000E+00 0.00000000E+00 7.47907052E-02 0.00000000E+00 0.00000000E+00
19 2
0.00000000E+00 0.00000000E+00 7.47907052E-02 0.00000000E+00 0.00000000E+00
19
3-6.89149187E-03 4.20190820E-02-3.19835773E-01 0.00000000E+00
3.82602637E-01
19 4
6.89149187E-03-4.20190820E-02-3.19835773E-01 0.00000000E+00 3.82602637E-01
19
5-6.89149187E-03 4.20190820E-02-3.19835773E-01
0.00000000E+00-3.82602637E-01
19 6
6.89149187E-03-4.20190820E-02-3.19835773E-01 0.00000000E+00-3.82602637E-01
20 1
0.00000000E+00 0.00000000E+00-4.15043050E-02 0.00000000E+00 0.00000000E+00
20 2
0.00000000E+00 0.00000000E+00 4.15043050E-02 0.00000000E+00 0.00000000E+00
20
3-5.85006444E-03 3.18275667E-02-2.96937129E-01 0.00000000E+00
4.09651383E-01
20
4-5.85006444E-03 3.18275667E-02 2.96937129E-01
0.00000000E+00-4.09651383E-01
20 5
5.85006444E-03-3.18275667E-02 2.96937129E-01 0.00000000E+00 4.09651383E-01
20 6
5.85006444E-03-3.18275667E-02-2.96937129E-01 0.00000000E+00-4.09651383E-01
21 1
1.23656446E-02-8.18127110E-02 0.00000000E+00 0.00000000E+00 2.81833505E-01
21 2
1.23656446E-02-8.18127110E-02 0.00000000E+00 0.00000000E+00-2.81833505E-01
21 3
7.12758982E-03-4.26512438E-02-1.48165825E-02 0.00000000E+00 4.78733391E-01
21 4
7.12758982E-03-4.26512438E-02 1.48165825E-02 0.00000000E+00-4.78733391E-01
21 5
7.12758982E-03-4.26512438E-02-1.48165825E-02 0.00000000E+00-4.78733391E-01
21 6 7.12758982E-03-4.26512438E-02
1.48165825E-02 0.00000000E+00 4.78733391E-01
22 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 2
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 5.01104009E-01 0.00000000E+00
22 4
0.00000000E+00 0.00000000E+00 0.00000000E+00-5.01104009E-01 0.00000000E+00
22 5
0.00000000E+00 0.00000000E+00 0.00000000E+00 5.01104009E-01 0.00000000E+00
22 6
0.00000000E+00 0.00000000E+00 0.00000000E+00-5.01104009E-01 0.00000000E+00
23 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
23 2
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
23 3 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.02109562E-01 0.00000000E+00
23 4
0.00000000E+00 0.00000000E+00 0.00000000E+00 5.02109562E-01 0.00000000E+00
23 5
0.00000000E+00 0.00000000E+00 0.00000000E+00-5.02109562E-01 0.00000000E+00
23 6
0.00000000E+00 0.00000000E+00 0.00000000E+00-5.02109562E-01 0.00000000E+00
24 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 4.75719002E-01 0.00000000E+00
24 2
0.00000000E+00 0.00000000E+00 0.00000000E+00 4.75719002E-01 0.00000000E+00
24 3
0.00000000E+00 0.00000000E+00 0.00000000E+00-4.44777154E-01 0.00000000E+00
24 4
0.00000000E+00 0.00000000E+00 0.00000000E+00-4.44777154E-01 0.00000000E+00
24 5
0.00000000E+00 0.00000000E+00 0.00000000E+00-4.44777154E-01 0.00000000E+00
24 6
0.00000000E+00 0.00000000E+00 0.00000000E+00-4.44777154E-01 0.00000000E+00
25 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 5.80763612E-01 0.00000000E+00
25 2
0.00000000E+00 0.00000000E+00 0.00000000E+00-5.80763612E-01 0.00000000E+00
25 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 4.14395661E-01 0.00000000E+00
25 4
0.00000000E+00 0.00000000E+00 0.00000000E+00-4.14395661E-01 0.00000000E+00
25 5
0.00000000E+00 0.00000000E+00 0.00000000E+00-4.14395661E-01 0.00000000E+00
25 6
0.00000000E+00 0.00000000E+00 0.00000000E+00 4.14395661E-01 0.00000000E+00
26 1
1.02785923E-01-6.14458283E-01 0.00000000E+00 0.00000000E+00 6.42101355E-01
26
2-1.02785923E-01 6.14458283E-01 0.00000000E+00 0.00000000E+00
6.42101355E-01
26 3
1.25633522E-02-6.56605852E-02-1.11688278E-01 0.00000000E+00-3.09948320E-01
26 4-1.25633522E-02
6.56605852E-02-1.11688278E-01 0.00000000E+00-3.09948320E-01
26
5-1.25633522E-02 6.56605852E-02 1.11688278E-01
0.00000000E+00-3.09948320E-01
26 6
1.25633522E-02-6.56605852E-02 1.11688278E-01 0.00000000E+00-3.09948320E-01
27
1-9.73936375E-02 6.61375760E-01 0.00000000E+00 0.00000000E+00
4.38997078E-01
27
2-9.73936375E-02 6.61375760E-01 0.00000000E+00
0.00000000E+00-4.38997078E-01
27 3
4.26387075E-02-2.87093497E-01-5.07957868E-01 0.00000000E+00-9.89034795E-02
27 4
4.26387075E-02-2.87093497E-01 5.07957868E-01 0.00000000E+00 9.89034795E-02
27 5
4.26387075E-02-2.87093497E-01-5.07957868E-01 0.00000000E+00 9.89034795E-02
27 6
4.26387075E-02-2.87093497E-01 5.07957868E-01 0.00000000E+00-9.89034795E-02
28
1-7.95371826E-02 5.44244300E-01 0.00000000E+00 0.00000000E+00
5.63316330E-01
28 2
7.95371826E-02-5.44244300E-01 0.00000000E+00 0.00000000E+00 5.63316330E-01
28
3-4.11558930E-02 2.78980475E-01 4.95943902E-01 0.00000000E+00
6.70492677E-02
28 4 4.11558930E-02-2.78980475E-01
4.95943902E-01 0.00000000E+00 6.70492677E-02
28 5
4.11558930E-02-2.78980475E-01-4.95943902E-01 0.00000000E+00 6.70492677E-02
28
6-4.11558930E-02 2.78980475E-01-4.95943902E-01 0.00000000E+00
6.70492677E-02
29 1
0.00000000E+00 0.00000000E+00 7.61946057E-01 0.00000000E+00 0.00000000E+00
29 2
0.00000000E+00 0.00000000E+00 7.61946057E-01 0.00000000E+00 0.00000000E+00
29
3-4.46643890E-02 3.28618415E-01 4.15264164E-01 0.00000000E+00
2.85771863E-01
29 4
4.46643890E-02-3.28618415E-01 4.15264164E-01 0.00000000E+00 2.85771863E-01
29
5-4.46643890E-02 3.28618415E-01 4.15264164E-01
0.00000000E+00-2.85771863E-01
29 6
4.46643890E-02-3.28618415E-01 4.15264164E-01 0.00000000E+00-2.85771863E-01
30 1
0.00000000E+00 0.00000000E+00 8.53762416E-01 0.00000000E+00 0.00000000E+00
30 2
0.00000000E+00 0.00000000E+00-8.53762416E-01 0.00000000E+00 0.00000000E+00
30 3
4.51680801E-02-3.44267144E-01-4.17838527E-01 0.00000000E+00-2.64592155E-01
30 4
4.51680801E-02-3.44267144E-01 4.17838527E-01 0.00000000E+00 2.64592155E-01
30
5-4.51680801E-02 3.44267144E-01 4.17838527E-01
0.00000000E+00-2.64592155E-01
30
6-4.51680801E-02 3.44267144E-01-4.17838527E-01 0.00000000E+00
2.64592155E-01
$END
POPULATION
ANALYSIS
N1
6.76993 0.23007 6.71414
0.28586
N1
6.76993 0.23007 6.71414
0.28586
O3
8.11503 -0.11503 8.14293
-0.14293
O3
8.11503 -0.11503 8.14293
-0.14293
O3
8.11503 -0.11503 8.14293
-0.14293
O3
8.11503 -0.11503 8.14293
-0.14293
MOMENTS AT
POINT 1 X,Y,Z= 0.000000
0.000000 0.000000
DIPOLE 0.000000 0.000000 0.000000
$GRAD
E=
-406.4086481916 GMAX= 0.0000615
GRMS= 0.0000215
N1
7. 0.0000000000E+00 0.0000000000E+00 -6.1468868438E-05
N1
7. 0.0000000000E+00 0.0000000000E+00 6.1468868438E-05
O3
8. -7.5527563403E-07 0.0000000000E+00 -1.3728549706E-05
O3
8. 7.5527563403E-07 0.0000000000E+00 1.3728549706E-05
O3
8. -7.5527563403E-07 0.0000000000E+00 1.3728549706E-05
O3
8. 7.5527563403E-07 0.0000000000E+00 -1.3728549706E-05
$END
CAUTION, APPROXIMATE HESSIAN!
$HESS
ENERGY IS
-406.4086481916 E(NUC) IS
233.8094293291
1 1
3.33403333E-01-1.44384420E-32 7.50486363E-17-4.65149258E-32-3.45466507E-32
1 2-7.50486363E-17
7.50411233E-17-2.01389557E-32-2.97996707E-17-7.50411233E-17
1 3-1.87767444E-32 2.97996707E-17
7.50411233E-17 1.92906484E-32 2.97996707E-17
1 4-7.50411233E-17-1.81365643E-32-2.97996707E-17
2 1-1.44384420E-32 3.33403333E-01
2.57028701E-17-7.87999413E-33-2.55043413E-33
2 2-2.57028701E-17 1.59644990E-17
1.81296506E-32-1.44958700E-17-1.59644990E-17
2 3 8.49814882E-33 1.44958700E-17
1.59644990E-17 7.40347224E-33 1.44958700E-17
2 4-1.59644990E-17-5.75200800E-33-1.44958700E-17
3 1 7.50486363E-17 2.57028701E-17
4.28427416E-01 2.09740804E-17 1.85293701E-17
3 2-9.50240828E-02 9.24152258E-02
3.42443088E-17 6.84069662E-02-9.24152258E-02
3 3 3.11689756E-17-6.84069662E-02 9.24152258E-02-6.72052253E-17-6.84069662E-02
3 4-9.24152258E-02 4.84063102E-17
6.84069662E-02
4 1-4.65149258E-32-7.87999413E-33
2.09740804E-17 3.33403333E-01 1.16114996E-32
4 2-2.09740804E-17
2.56666283E-17-3.53757221E-33 3.96531827E-18-2.56666283E-17
4 3 9.82394170E-33-3.96531827E-18
2.56666283E-17-5.54026696E-32-3.96531827E-18
4 4-2.56666283E-17 2.27092965E-32
3.96531827E-18
5 1-3.45466507E-32-2.55043413E-33
1.85293701E-17 1.16114996E-32 3.33403333E-01
5 2-1.85293701E-17
6.84285216E-19-2.91498910E-32-6.23650059E-17-6.84285216E-19
5 3-3.40498626E-32 6.23650059E-17
6.84285216E-19 4.46598406E-32 6.23650059E-17
5
4-6.84285216E-19-2.82774798E-32-6.23650059E-17
6 1-7.50486363E-17-2.57028701E-17-9.50240828E-02-2.09740804E-17-1.85293701E-17
6 2
4.28427416E-01-9.24152258E-02-3.42443088E-17-6.84069662E-02 9.24152258E-02
6 3-3.11689756E-17
6.84069662E-02-9.24152258E-02 6.72052253E-17 6.84069662E-02
6 4
9.24152258E-02-4.84063102E-17-6.84069662E-02
7 1 7.50411233E-17 1.59644990E-17
9.24152258E-02 2.56666283E-17 6.84285216E-19
7 2-9.24152258E-02 4.46415180E-01
4.86596310E-17 6.32057955E-02-1.13001846E-01
7 3 3.59486114E-17-6.32057955E-02
1.13001846E-01-7.17302812E-17-6.32057955E-02
7 4-1.13001846E-01 3.09815748E-17
6.32057955E-02
8 1-2.01389557E-32 1.81296506E-32
3.42443088E-17-3.53757221E-33-2.91498910E-32
8 2-3.42443088E-17 4.86596310E-17
3.33413333E-01 5.46592544E-18-4.86596310E-17
8 3-3.36314610E-32-5.46592544E-18
4.86596310E-17 1.67373188E-32-5.46592544E-18
8 4-4.86596310E-17-1.75475682E-32
5.46592544E-18
9 1-2.97996707E-17-1.44958700E-17
6.84069662E-02 3.96531827E-18-6.23650059E-17
9 2-6.84069662E-02 6.32057955E-02
5.46592544E-18 3.03245847E-01-6.32057955E-02
9 3-9.49948351E-18 3.01674865E-02
6.32057955E-02 1.70100858E-17 3.01674865E-02
9
4-6.32057955E-02-2.31087734E-17-3.01674865E-02
10
1-7.50411233E-17-1.59644990E-17-9.24152258E-02-2.56666283E-17-6.84285216E-19
10 2
9.24152258E-02-1.13001846E-01-4.86596310E-17-6.32057955E-02 4.46415180E-01
10
3-3.59486114E-17 6.32057955E-02-1.13001846E-01 7.17302812E-17
6.32057955E-02
10 4
1.13001846E-01-3.09815748E-17-6.32057955E-02
11
1-1.87767444E-32 8.49814882E-33 3.11689756E-17
9.82394170E-33-3.40498626E-32
11
2-3.11689756E-17 3.59486114E-17-3.36314610E-32-9.49948351E-18-3.59486114E-17
11 3
3.33413333E-01 9.49948351E-18 3.59486114E-17 2.84038018E-32 9.49948351E-18
11
4-3.59486114E-17-1.85551972E-32-9.49948351E-18
12 1
2.97996707E-17 1.44958700E-17-6.84069662E-02-3.96531827E-18 6.23650059E-17
12 2
6.84069662E-02-6.32057955E-02-5.46592544E-18 3.01674865E-02 6.32057955E-02
12 3
9.49948351E-18 3.03245847E-01-6.32057955E-02-1.70100858E-17-3.01674865E-02
12 4
6.32057955E-02 2.31087734E-17 3.01674865E-02
13 1
7.50411233E-17 1.59644990E-17 9.24152258E-02 2.56666283E-17 6.84285216E-19
13
2-9.24152258E-02 1.13001846E-01 4.86596310E-17
6.32057955E-02-1.13001846E-01
13 3
3.59486114E-17-6.32057955E-02 4.46415180E-01-7.17302812E-17-6.32057955E-02
13 4-1.13001846E-01
3.09815748E-17 6.32057955E-02
14 1
1.92906484E-32 7.40347224E-33-6.72052253E-17-5.54026696E-32 4.46598406E-32
14 2
6.72052253E-17-7.17302812E-17 1.67373188E-32 1.70100858E-17 7.17302812E-17
14 3
2.84038018E-32-1.70100858E-17-7.17302812E-17 3.33413333E-01-1.70100858E-17
14 4
7.17302812E-17 2.84609496E-32 1.70100858E-17
15 1
2.97996707E-17 1.44958700E-17-6.84069662E-02-3.96531827E-18 6.23650059E-17
15 2
6.84069662E-02-6.32057955E-02-5.46592544E-18 3.01674865E-02 6.32057955E-02
15 3 9.49948351E-18-3.01674865E-02-6.32057955E-02-1.70100858E-17
3.03245847E-01
15 4
6.32057955E-02 2.31087734E-17 3.01674865E-02
16
1-7.50411233E-17-1.59644990E-17-9.24152258E-02-2.56666283E-17-6.84285216E-19
16 2
9.24152258E-02-1.13001846E-01-4.86596310E-17-6.32057955E-02 1.13001846E-01
16
3-3.59486114E-17 6.32057955E-02-1.13001846E-01 7.17302812E-17
6.32057955E-02
16 4
4.46415180E-01-3.09815748E-17-6.32057955E-02
17
1-1.81365643E-32-5.75200800E-33 4.84063102E-17
2.27092965E-32-2.82774798E-32
17
2-4.84063102E-17 3.09815748E-17-1.75475682E-32-2.31087734E-17-3.09815748E-17
17
3-1.85551972E-32 2.31087734E-17 3.09815748E-17 2.84609496E-32
2.31087734E-17
17
4-3.09815748E-17 3.33413333E-01-2.31087734E-17
18
1-2.97996707E-17-1.44958700E-17 6.84069662E-02 3.96531827E-18-6.23650059E-17
18
2-6.84069662E-02 6.32057955E-02
5.46592544E-18-3.01674865E-02-6.32057955E-02
18
3-9.49948351E-18 3.01674865E-02 6.32057955E-02 1.70100858E-17
3.01674865E-02
18
4-6.32057955E-02-2.31087734E-17 3.03245847E-01
$END
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E=
-406.4086481916
0.000000000E+00
0.000000000E+00-6.146886844E-05 0.000000000E+00 0.000000000E+00
6.146886844E-05-7.552756340E-07
0.000000000E+00-1.372854971E-05 7.552756340E-07
0.000000000E+00
1.372854971E-05-7.552756340E-07 0.000000000E+00 1.372854971E-05
7.552756340E-07
0.000000000E+00-1.372854971E-05
3.612066735E-14
3.486312253E-16 1.806033367E-14
$END