memory total 2000 mb
Title "pyr_TSA1_ts1_NEW_F"
start pyr_TSA1_ts1_NEW_F
permanent_dir /home/abraga/FREQ/N4N4
scratch_dir /scratch/abraga
echo
charge -1
geometry units angstrom
C 6.59949101 -0.83210134 1.38731225
C 5.50537251 0.03214041 1.24919909
C 4.74664580 0.09579755 0.06471260
C 5.15425156 -0.74650311 -0.98771704
C 6.24576323 -1.61423008 -0.86763050
C 6.97467877 -1.66476498 0.32716953
B 3.43608898 1.06079024 -0.06395314
O 3.53627874 2.16113756 0.88553850
O 2.17937422 0.19440585 0.31307032
Pd -0.30723312 0.55293710 0.11311686
Br 0.26689201 3.35540556 -0.48804561
C -1.96089747 -0.59659568 0.07816562
P -1.07129466 1.65227855 2.03361295
P 0.61656995 -0.55647923 -1.72462588
O 3.21524233 1.44995532 -1.46365259
H -1.68198991 0.93288921 3.09631880
H -2.04132049 2.66101479 1.87638204
H -0.10881770 2.36441135 2.77415172
H 1.10632395 -1.85243064 -1.47360776
H 1.75618951 0.12600372 -2.20868546
H -0.13415390 -0.83238255 -2.89998014
H 2.74428072 2.71821147 0.81029593
H 2.62736616 2.22277827 -1.48914450
H 2.31033795 -0.17781339 1.19755139
H 5.23427972 0.69194363 2.07138669
H 4.60749113 -0.70474864 -1.92809311
H 6.53372264 -2.24834312 -1.70628900
H 7.82566820 -2.33743085 0.42685075
H 7.16516041 -0.85096480 2.31900832
C -2.98567619 -0.30329973 -0.84860275
C -4.13980276 -1.08398251 -0.87008306
C -4.23614494 -2.14073709 0.03848573
C -3.19039292 -2.37079484 0.92805581
H -2.87474271 0.52958288 -1.53646817
H -4.94202148 -0.87631392 -1.57246237
H -3.23629400 -3.18317594 1.65007538
N -2.08412831 -1.60923715 0.94218605
Br -5.80008505 -3.27022552 0.06950723
symmetry C1
end
basis "ao basis" cartesian print
H library "6-31+G*"
O library "6-31+G*"
C library "6-31+G*"
N library "6-31+G*"
B library "6-31+G*"
P library "6-31+G*"
Br library "LANL2DZ ECP"
Br P
0.0392 1.00
Br D
0.428 1.00
Pd library "LANL2DZ ECP"
end
ecp
Br library "LANL2DZ ECP"
Pd library "LANL2DZ ECP"
end
ecce_print ecce_pyr_TSA1_ts1_NEW_F.out
driver
MAXITER 100
EPREC 1E-8
PRINT hvecs
end
dft
XC b3lyp
mult 1
mulliken
decomp
ITERATIONS 200
end
task dft freq