title "12cisMe b3lyp/6-31G* opt+freq and TDDFT absorption test"
echo
geometry
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N -0.003840210 -6.765676240 -1.842997850
C 3.685088930 -3.539047120 0.144257490
H 4.218542440 -3.693812130 -0.800656880
C 2.318204890 -3.229943650 0.125820300
H 1.801500720 -3.169763570 -0.833199780
C 1.639482580 -3.042507940 1.345409920
C 2.402618130 -3.186015290 2.518477810
H 1.934238450 -3.058337910 3.499161310
C 3.765663640 -3.495231730 2.427686840
H 4.363566220 -3.608744730 3.339252480
C 0.196405820 -2.646308810 1.457510590
H -0.145101740 -2.881621580 2.477692090
C -0.769561910 -3.095725480 0.321712260
H -1.787169190 -3.123825300 0.751990210
C -0.510180100 -4.362404900 -0.430907400
C -0.624256120 -4.424368100 -1.829642480
H -0.911828200 -3.540646530 -2.406675980
C -0.363791360 -5.639359680 -2.479363230
H -0.448361820 -5.705447360 -3.570296690
C 0.104778030 -6.699818500 -0.504729290
H 0.404039330 -7.624218680 0.002369100
C -0.131959340 -5.537762050 0.239699580
H -0.013075390 -5.546269790 1.327257370
C -0.570784590 -1.730721180 -0.368580720
H 0.286264000 -1.788271340 -1.063198080
C -0.056920240 -1.175300310 1.012966760
H 0.865772370 -0.574317620 0.946300930
C -1.723401080 -1.045063220 -1.037510260
C -2.920280110 -1.730250780 -1.305165040
H -3.014420530 -2.783762770 -1.026383210
C -3.994237620 -1.084059900 -1.933090220
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C -3.870893060 0.258637640 -2.308448880
H -4.700759190 0.771408870 -2.802079980
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H -1.899363460 2.936023950 -0.353514750
C -0.145694870 2.468750970 -1.551301780
H -0.702204990 2.748689920 -2.460991460
N 0.411786510 6.802521450 1.346993680
C -0.751675940 6.633731630 0.696919520
H -1.366807180 7.531039900 0.562538720
C -1.193079540 5.399459510 0.203524210
H -2.153459800 5.325182570 -0.316830910
C -0.395753920 4.255618810 0.387807360
C 0.822185020 4.430635600 1.067863120
H 1.497501540 3.590401030 1.245652110
C 1.171798420 5.708836630 1.523599120
H 2.118459140 5.858166260 2.055267000
N 3.879302370 4.074882210 -1.784913830
C 1.269506300 2.953590320 -1.672237390
C 1.498048790 4.249361210 -2.171819490
H 0.661133820 4.858993040 -2.525770350
C 2.801274930 4.756618960 -2.210151950
H 2.986401290 5.764866730 -2.597602280
C 3.662287840 2.838473810 -1.311485380
H 4.547072130 2.286570790 -0.973202220
C 2.395997830 2.238892250 -1.231361440
H 2.312657530 1.224795900 -0.832863100
C 0.259184997 -8.012641618 -2.575660860
H 1.288690586 -8.355837359 -2.422548548
H -0.409089939 -8.816859242 -2.247407655
H 0.112143035 -7.880664714 -3.653654102
C 5.847725000 -3.991477317 1.220487893
H 6.266564780 -4.087163582 2.228716949
H 6.029296166 -4.936805473 0.696566017
H 6.415020627 -3.211442495 0.700074576
C 5.228819549 4.655463915 -1.836180468
H 5.637397736 4.804875406 -0.830273651
H 5.922576809 4.005068932 -2.380969211
H 5.225431349 5.629231410 -2.339046311
C 0.833242875 8.121115986 1.841546996
H 0.175963236 8.475101047 2.643910073
H 1.853645491 8.090281780 2.240213896
H 0.813322416 8.871732086 1.043244224
end
charge 4
BASIS SPHERICAL
* library 6-31G*
END
DRIVER
MAXITER 200
END
DFT
iterations 100
xc b3lyp
direct
END
TASK DFT OPTIMIZE
TASK DFT FREQUENCIES
- b3lyp/6-31G* TDDFT
TDDFT
NROOTS 20
NOTRIPLET
ALGORITHM 1
END
TASK TDDFT ENERGY
- pbe0/6-31G* TDDFT
DFT
iterations 100
xc pbe0
direct
END
TDDFT
NROOTS 20
NOTRIPLET
ALGORITHM 1
END
TASK TDDFT ENERGY
- cam-b3lyp/6-31G* TDDFT
DFT
iterations 100
xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
cam 0.33 cam_alpha 0.19 cam_beta 0.46
direct
END
TDDFT
NROOTS 20
NOTRIPLET
ALGORITHM 1
END
TASK TDDFT ENERGY
- pbe0-lc/6-31G* TDDFT
DFT
iterations 100
xc xcampbe96 1.0 cpbe96 1.0 HFexch 1.0
cam 0.30 cam_alpha 0.25 cam_beta 0.75
direct
END
TDDFT
NROOTS 20
NOTRIPLET
ALGORITHM 1
END
TASK TDDFT ENERGY
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