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CorrectedInput
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CorrectedInput
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# Below will be the corrected input for the energy calculation
# This file was created on 10-21-2020 by Kevin Skinner
%scf
MaxIter 300
TolE 1e-6
end
! B3LYP 6-31G*
%basis
NewGTO Br
S 6
1 0.1137182000E+06 0.1717696000E-02
2 0.1707444000E+05 0.1316744000E-01
3 0.3889576000E+04 0.6504553000E-01
4 0.1097096000E+04 0.2269505000E+00
5 0.3520624000E+03 0.4768357000E+00
6 0.1207002000E+03 0.3583677000E+00
S 6
1 0.2471138000E+04 0.2243687000E-02
2 0.5893838000E+03 0.2994853000E-01
3 0.1918738000E+03 0.1256009000E+00
4 0.7295339000E+02 -0.9832786000E-03
5 0.3005839000E+02 -0.6013141000E+00
6 0.1252927000E+02 -0.4913983000E+00
P 6
1 0.2471138000E+04 0.3790182000E-02
2 0.5893838000E+03 0.2995979000E-01
3 0.1918738000E+03 0.1318228000E+00
4 0.7295339000E+02 0.3432708000E+00
5 0.3005839000E+02 0.4642345000E+00
6 0.1252927000E+02 0.2079387000E+00
S 6
1 0.1096411000E+03 -0.5975683000E-02
2 0.3858948000E+02 0.5542122000E-01
3 0.1637818000E+02 0.2681200000E+00
4 0.7221836000E+01 -0.1543606000E+00
5 0.3263697000E+01 -0.7206306000E+00
6 0.1465499000E+01 -0.3316437000E+00
P 6
1 0.1096411000E+03 -0.6907483000E-02
2 0.3858948000E+02 -0.3041432000E-01
3 0.1637818000E+02 0.4602725000E-01
4 0.7221836000E+01 0.3650689000E+00
5 0.3263697000E+01 0.4949232000E+00
6 0.1465499000E+01 0.2090394000E+00
S 3
1 0.2103651000E+01 0.3029029000E+00
2 0.7547050000E+00 -0.2152659000E+00
3 0.3005140000E+00 -0.9633941000E+00
P 3
1 0.2103651000E+01 -0.2826714000E-01
2 0.7547050000E+00 0.3503065000E+00
3 0.3005140000E+00 0.7182446000E+00
S 1
1 0.1090710000E+00 0.1000000000E+01
P 1
1 0.1090710000E+00 0.1000000000E+01
D 3
1 0.6225514000E+02 0.7704229000E-01
2 0.1731284000E+02 0.3707384000E+00
3 0.5607915000E+01 0.7097628000E+00
D 1
1 0.1746486000E+01 1.0000000
end
end
* xyz 0 1
C -0.14067085 1.557226640 -0.154776590
C -1.29794464 0.779428610 -0.021579620
C 1.10788199 0.946388510 -0.142733320
C -1.23353087 -0.610429730 0.132959080
C 0.00491352 -1.236222210 0.144999440
C 1.15765371 -0.454927620 0.007566360
H -0.22524716 2.646955720 -0.261166190
H -2.15550902 -1.194663240 0.243298740
H 0.07475490 -2.314268540 0.260500010
O 2.39465672 -0.992082460 -0.000595620
N -2.59354965 1.429991710 -0.040838570
O -3.58472773 0.742707130 0.148154250
O -2.63319229 2.632014450 -0.248083450
C 2.35334321 1.732049600 -0.260314680
Br 2.88312398 2.339402460 1.531726760
H 3.20482375 1.146066670 -0.654320020
H 2.24557145 2.639671420 -0.878665480
H 2.38873476 -1.972959360 0.148849360
*