Hello,
I am having a problem running g03. Below is my .gjf file. Also, what is the meaning of N? Could someone please stir me in the right direction?
$RunGauss
#N opt=calcfc mp2/6-31g(d)
%mem=500MB
%nprocshared=1
%chk=mp2-test.chk
mp2-test
C
C 1 R1
C 1 R2 2 X1
H 1 R3 3 X2 2 -178.5970
C 2 R4 1 X3 3 -0.637230
O 2 R5 1 X4 3 178.5684
C 5 R6 2 X5 1 -178.5670
C 5 R7 2 X6 1 1.886733
H 7 R8 5 X7 2 19.23792
H 7 R9 5 X8 2 -100.9450
H 7 R10 5 X9 2 138.0981
C 8 R11 5 X10 2 178.9209
C 3 R12 1 X11 2 -0.871030
H 12 R13 8 X12 5 -42.86010
H 12 R14 8 X13 5 -162.1270
H 12 R15 8 X14 5 77.08127
S 13 R16 3 X15 1 -179.1170
H 3 R17 1 X16 2 179.3012
C 17 R18 13 X17 3 104.7100
C 19 R19 17 X18 13 157.2599
C 19 R20 17 X19 13 -22.21020
C 20 R21 19 X20 17 -179.7690
O 20 R22 19 X21 17 0.284984
C 22 R23 20 X22 19 0.504370
H 22 R24 20 X23 19 -178.7270
C 24 R25 22 X24 20 -179.7877
C 21 R26 19 X25 17 179.4297
O 26 R27 24 X26 22 -144.4983
H 26 R28 24 X27 22 97.39339
H 26 R29 24 X28 22 -18.42205
C 28 R30 26 X29 24 77.36979
C 31 R31 28 X30 26 -8.986863
C 31 R32 28 X31 26 171.2836
C 32 R33 31 X32 28 179.7161
H 32 R34 31 X33 28 -1.520578
C 34 R35 32 X34 31 -0.308032
H 34 R36 32 X35 31 179.1862
C 36 R37 34 X36 32 179.6366
C 33 R38 31 X37 28 -179.5780
F 38 R39 36 X38 34 -89.24833
F 38 R40 36 X39 34 151.0115
F 38 R41 36 X40 34 30.49958
H 39 R42 33 X41 31 -179.6627
H 33 R43 31 X42 28 0.560634
H 27 R44 21 X43 19 -179.4657
H 21 R45 19 X44 17 -0.059539
C 23 R46 20 X45 19 -164.0715
C 47 R47 23 X46 20 -78.98330
H 47 R48 23 X47 20 163.3696
H 47 R49 23 X48 20 46.30095
C 48 R50 47 X49 23 14.02261
H 51 R51 48 X50 47 -28.32245
C 6 R52 2 X51 1 -11.26273
C 53 R53 6 X52 2 81.48875
H 53 R54 6 X53 2 -45.84617
H 53 R55 6 X54 2 -161.5114
O 54 R56 53 X55 6 48.99229
O 54 R57 53 X56 6 -131.2048
R1 1.40381231
R2 1.40381231 X1 120.7614
R3 1.07996667 X2 118.3610
R4 1.41835609 X3 118.7863
R5 1.38149882 X4 123.4252
R6 1.52438381 X5 119.1031
R7 1.42108832 X6 120.7454
R8 1.08979677 X7 111.9410
R9 1.08901515 X8 110.1013
R10 1.08927178 X9 111.1465
R11 1.52377000 X10 119.8520
R12 1.40611557 X11 120.4051
R13 1.09002844 X12 110.7394
R14 1.08725802 X13 113.2655
R15 1.08959901 X14 109.7572
R16 1.77040927 X15 117.8332
R17 1.07933359 X16 119.4715
R18 1.77316130 X17 106.0927
R19 1.41321690 X18 119.3990
R20 1.41052792 X19 120.1863
R21 1.41751508 X20 118.7663
R22 1.38070634 X21 117.5260
R23 1.41020318 X22 120.8696
R24 1.07833854 X23 120.6026
R25 1.52016249 X24 120.0486
R26 1.40618527 X25 120.2391
R27 1.42528944 X26 112.9707
R28 1.09043982 X27 107.0577
R29 1.09135054 X28 111.9394
R30 1.37922369 X29 119.2656
R31 1.41695801 X30 124.5892
R32 1.40802415 X31 116.7721
R33 1.40876009 X32 120.5224
R34 1.07878543 X33 121.3061
R35 1.40972728 X34 120.4267
R36 1.07992268 X35 119.5926
R37 1.52133165 X36 120.3981
R38 1.40846477 X37 120.9659
R39 1.35969703 X38 109.2121
R40 1.36192731 X39 110.6821
R41 1.36187151 X40 110.6179
R42 1.07995694 X41 119.7057
R43 1.08052811 X42 119.1838
R44 1.08156969 X43 119.6084
R45 1.07991990 X44 120.2539
R46 1.42088036 X45 118.9769
R47 1.47316055 X46 112.5167
R48 1.08991101 X47 107.7103
R49 1.09083821 X48 111.6376
R50 1.21032144 X49 179.8984
R51 1.08011897 X50 179.7429
R52 1.42871901 X51 119.5588
R53 1.52909418 X52 114.3251
R54 1.09010366 X53 111.7110
R55 1.08890541 X54 107.2045
R56 1.24961194 X55 117.7024
R57 1.25946417 X56 116.4592
Thank you and have a great day.
Kind Regards,
Brittany Boykin
Graduate Student
Auburn University
Department of Chemistry and Biochemistry
e: bzb0031.tigermail.auburn.edu
c: (404)545.1036
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Received on Mon Oct 27 2014 - 12:30:02 PDT
