Job information
---------------
hostname = c01.etsu.edu
program = /opt/nwchem/bin/nwchem
date = Wed Aug 26 16:34:31 2015
compiled = Fri_Dec_12_17:21:39_2014
source = /home/skirkby/nwchem-6.5
nwchem branch = 6.5
nwchem revision = 26243
ga revision = 10506
input = nwch.nw
prefix = dioxetane_R_SR_1295_9s_15_HF-TZ-opt-2.
data base = ./dioxetane_R_SR_1295_9s_15_HF-TZ-opt-2.db
status = startup
nproc = 12
time left = -1s
Memory information
------------------
heap = 52428794 doubles = 400.0 Mbytes
stack = 52428799 doubles = 400.0 Mbytes
global = 104857600 doubles = 800.0 Mbytes (distinct from heap & stack)
total = 209715193 doubles = 1600.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = /scratch/wardce01
NWChem Input Module
-------------------
dioxetane_R_SR_1295_9s_15_HF-TZ-opt-2
-------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 N 7.0000 1.35033998 0.31649344 -1.48319945
2 C 6.0000 0.75582098 -0.90115756 -1.07357945
3 C 6.0000 0.45545298 -2.00723956 -1.83379945
4 H 1.0000 0.72159098 -2.05971956 -2.88100945
5 C 6.0000 -0.20746502 -3.08219956 -1.23327945
6 H 1.0000 -0.43515302 -3.94693956 -1.83717945
7 C 6.0000 -0.56657002 -3.03733956 0.10536155
8 O 8.0000 -1.21005002 -4.02515956 0.76725055
9 C 6.0000 -0.25705602 -1.90609956 0.86731655
10 H 1.0000 -0.53055202 -1.89638956 1.91300055
11 C 6.0000 0.40095198 -0.85596956 0.27337155
12 C 6.0000 0.89583398 0.44805444 0.86507355
13 C 6.0000 -1.52699002 -5.21326956 0.10108555
14 H 1.0000 -2.01818002 -5.85043956 0.83165655
15 H 1.0000 -0.63095502 -5.71867956 -0.26718645
16 H 1.0000 -2.21053002 -5.03673956 -0.73312145
17 C 6.0000 1.70324998 1.02999044 -0.29909545
18 O 8.0000 2.87471998 0.58435644 0.37826955
19 H 1.0000 1.74236998 2.10326044 -0.45629645
20 H 1.0000 2.07923998 0.24525544 -2.16834945
21 O 8.0000 2.13991998 0.26865744 1.54877055
22 C 6.0000 -0.07991652 1.27784044 1.67523055
23 H 1.0000 -0.31067802 0.73007144 2.59357055
24 C 6.0000 -1.38856002 1.60523044 0.95456455
25 H 1.0000 0.41690598 2.20133044 1.97421055
26 H 1.0000 -2.01242002 2.19567044 1.61990055
27 H 1.0000 -1.93002002 0.69146244 0.71222655
28 N 7.0000 -1.21431002 2.36062044 -0.27133845
29 H 1.0000 -1.06458002 1.86565044 -1.12417945
30 C 6.0000 -1.19504002 3.71696044 -0.28827645
31 C 6.0000 -0.97304802 4.34888044 -1.64430945
32 O 8.0000 -1.32447002 4.37640044 0.70511255
33 H 1.0000 -1.32547002 3.72297044 -2.46422945
34 H 1.0000 0.09623668 4.52724044 -1.77774945
35 H 1.0000 -1.48096002 5.31007044 -1.66670945
Atomic Mass
-----------
N 14.003070
C 12.000000
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 1492.5417539352
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
XYZ format geometry
-------------------
35
geometry
N 1.35033998 0.31649344 -1.48319945
C 0.75582098 -0.90115756 -1.07357945
C 0.45545298 -2.00723956 -1.83379945
H 0.72159098 -2.05971956 -2.88100945
C -0.20746502 -3.08219956 -1.23327945
H -0.43515302 -3.94693956 -1.83717945
C -0.56657002 -3.03733956 0.10536155
O -1.21005002 -4.02515956 0.76725055
C -0.25705602 -1.90609956 0.86731655
H -0.53055202 -1.89638956 1.91300055
C 0.40095198 -0.85596956 0.27337155
C 0.89583398 0.44805444 0.86507355
C -1.52699002 -5.21326956 0.10108555
H -2.01818002 -5.85043956 0.83165655
H -0.63095502 -5.71867956 -0.26718645
H -2.21053002 -5.03673956 -0.73312145
C 1.70324998 1.02999044 -0.29909545
O 2.87471998 0.58435644 0.37826955
H 1.74236998 2.10326044 -0.45629645
H 2.07923998 0.24525544 -2.16834945
O 2.13991998 0.26865744 1.54877055
C -0.07991652 1.27784044 1.67523055
H -0.31067802 0.73007144 2.59357055
C -1.38856002 1.60523044 0.95456455
H 0.41690598 2.20133044 1.97421055
H -2.01242002 2.19567044 1.61990055
H -1.93002002 0.69146244 0.71222655
N -1.21431002 2.36062044 -0.27133845
H -1.06458002 1.86565044 -1.12417945
C -1.19504002 3.71696044 -0.28827645
C -0.97304802 4.34888044 -1.64430945
O -1.32447002 4.37640044 0.70511255
H -1.32547002 3.72297044 -2.46422945
H 0.09623668 4.52724044 -1.77774945
H -1.48096002 5.31007044 -1.66670945
==============================================================================
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