%chk=ANB.chk
%nproc=32
maxdisk=30gb
#opt wb97xd/def2TZVP
NAME
0 1
C 2.62826164 -45.76915995 -0.74128212
...
H 3.61442652 -44.76649334 1.49098059
#OPT
%pal nprocs 10 end
!r2SCAN-3c def2-QZVPP Slowconv tightscf D4 opt
%scf
maxiter 128
end
%MaxCore 10000
* xyz -2 1
C 4.79520000 1.41380000 -6.42750000
...
H 3.78880000 -1.46020000 -5.22000000
*
%chk=DMAPP2.chk
%nprocshared=1
#scan nosymm guess=(mix,always) external='./xtb.sh'
DMAPP
-4 1
C
C 1 B1
C 1 B2 2 A1
C 2 B3 1 A2 3 D1 0
O 2 B4 1 A3 3 D2 0
H 2 B5 1 A4 3 D3 0
O 1 B6 2 A5 5 D4 0
H 1 B7 7 A6 2 D5 0
N 3 B8 1 A7 7 D6 0
H 3 B9 1 A8 7 D7 0
H 3 B10 1 A9 7 D8 0
C 4 B11 2 A10 1 D9 0
O 4 B12 2 A11 1 D10 0
H 4 B13 2 A12 1 D11 0
H 5 B14 2 A13 1 D12 0
H 7 B15 1 A14 2 D13 0
C 9 B16 3 A15 1 D14 0
C 9 B17 3 A16 1 D15 0
O 12 B18 4 A17 2 D16 0
H 12 B19 4 A18 2 D17 0
H 12 B20 4 A19 2 D18 0
H 13 B21 4 A20 2 D19 0
C 17 B22 9 A21 3 D20 0
C 17 B23 9 A22 3 D21 0
C 18 B24 9 A23 3 D22 0
N 18 B25 9 A24 3 D23 0
P 19 B26 12 A25 4 D24 0
C 23 B27 17 A26 9 D25 0
H 23 B28 17 A27 9 D26 0
N 25 B29 18 A28 9 D27 0
C 24 B30 17 A29 9 D28 0
C 25 B31 18 A30 9 D29 0
C 26 B32 18 A31 9 D30 0
O 27 B33 19 A32 12 D31 0
O 27 B34 19 A33 12 D32 0
O 27 B35 19 A34 12 D33 0
C 28 B36 23 A35 17 D34 0
C 31 B37 24 A36 17 D35 0
H 30 B38 25 A37 18 D36 0
H 31 B39 24 A38 17 D37 0
N 32 B40 25 A39 18 D38 0
O 32 B41 25 A40 18 D39 0
O 33 B42 26 A41 18 D40 0
H 37 B43 28 A42 23 D41 0
H 37 B44 28 A43 23 D42 0
H 37 B45 28 A44 23 D43 0
C 38 B46 31 A45 24 D44 0
H 41 B47 32 A46 25 D45 0
H 47 B48 38 A47 31 D46 0
H 47 B49 38 A48 31 D47 0
H 47 B50 38 A49 31 D48 0
C 42 B51 32 A50 25 D49 0
C 52 B52 42 A51 32 D50 0
C 52 B53 42 A52 32 D51 0
H 52 B54 42 A53 32 D52 0
O 53 B55 52 A54 42 D53 0
H 53 B56 52 A55 42 D54 0
H 53 B57 52 A56 42 D55 0
C 54 B58 52 A57 42 D56 0
C 54 B59 52 A58 42 D57 0
P 56 B60 53 A59 52 D58 0
H 59 B61 54 A60 52 D59 0
H 59 B62 54 A61 52 D60 0
H 59 B63 54 A62 52 D61 0
H 60 B64 54 A63 52 D62 0
H 60 B65 54 A64 52 D63 0
O 61 B66 56 A65 53 D64 0
O 61 B67 56 A66 53 D65 0
O 61 B68 56 A67 53 D66 0
H 30 B69 25 A68 18 D67 0
H 52 B70 54 A69 59 D68 0
B1 1.54611146
B2 1.55010805
B3 1.55003855
B4 1.42091110
B5 1.09111927
B6 1.41974714
B7 1.09180644
B8 1.48242622
B9 1.08832393
B10 1.09581028
B11 1.52843301
B12 1.41398049
B13 1.09189738
B14 0.94880382
B15 0.94303076
B16 1.38245655
B17 1.37602827
B18 1.41275518
B19 1.08887866
B20 1.09411936
B21 0.94953101
B22 1.41974739
B23 1.42354196
B24 1.46373769
B25 1.32161326
B26 1.62178539
B27 1.40395647
B28 1.07748984
B29 1.35612471
B30 1.39731220
B31 1.34565058
B32 1.37670828
B33 1.61730374
B34 1.61817820
B35 1.48354625
B36 1.51038814
B37 1.39952694
B38 1.00033313
B39 1.07823643
B40 1.36594323
B41 1.34145528
B42 1.22264066
B43 1.08978732
B44 1.09034524
B45 1.08898841
B46 1.51227835
B47 1.00909750
B48 1.09013207
B49 1.09103087
B50 1.08993897
B51 3.41027713
B52 1.52116322
B53 1.35012027
B54 1.08073092
B55 1.41525132
B56 1.08763796
B57 1.08987138
B58 1.51749100
B59 1.52082161
B60 1.62130601
B61 1.09025007
B62 1.09116408
B63 1.08999870
B64 1.09031066
B65 1.08787873
B66 1.61943561
B67 1.47154071
B68 1.60429476
B69 2.88764082 4 -0.560000
B70 3.46220812 5 -0.500000
A1 113.48324066
A2 112.72750893
A3 108.90285114
A4 108.79502093
A5 105.84062661
A6 108.18586103
A7 112.47568412
A8 109.97009627
A9 109.60274484
A10 112.21726095
A11 109.30411540
A12 110.56929316
A13 107.38158652
A14 109.35849518
A15 115.42802862
A16 122.32263311
A17 108.88175092
A18 110.74629827
A19 110.10532221
A20 107.37819913
A21 125.53844888
A22 118.53104353
A23 117.61358576
A24 123.87411351
A25 118.58298294
A26 122.25562400
A27 121.71521152
A28 120.77101058
A29 122.22751040
A30 118.72055212
A31 122.78886510
A32 102.16404345
A33 102.66983829
A34 115.74331254
A35 118.69032591
A36 120.36782419
A37 120.31574290
A38 119.39328400
A39 121.44964758
A40 123.29864902
A41 122.34235701
A42 110.36102480
A43 111.27169935
A44 109.79855097
A45 118.93740042
A46 123.08793830
A47 110.09698588
A48 110.38099933
A49 110.37955966
A50 89.31845314
A51 89.72474695
A52 95.70532301
A53 83.93022319
A54 110.39948940
A55 112.87462194
A56 108.07521050
A57 120.87952622
A58 125.21784110
A59 121.37437676
A60 110.34290010
A61 111.92086676
A62 110.57847726
A63 109.72868411
A64 114.17509574
A65 105.14012757
A66 116.46910488
A67 103.14744346
A68 108.78579089
A69 80.26038034
D1 -178.60886408
D2 -58.10021726
D3 59.67281735
D4 63.47742141
D5 -117.58765960
D6 62.38441732
D7 -61.30054317
D8 -173.21359465
D9 179.28143376
D10 -61.03945996
D11 57.94366981
D12 -56.95248148
D13 82.11828836
D14 -80.99224681
D15 96.94978452
D16 -177.73155751
D17 60.65459656
D18 -58.65184682
D19 -177.76713139
D20 -2.73181076
D21 177.56163323
D22 -178.28798654
D23 2.48708808
D24 179.10298880
D25 177.55249466
D26 0.92502588
D27 0.77607380
D28 -179.58056154
D29 -179.00975427
D30 179.04637037
D31 -54.35181177
D32 51.56703511
D33 178.84499658
D34 -177.32845115
D35 0.95797446
D36 -179.54536826
D37 -179.26150912
D38 -0.05605744
D39 179.34910877
D40 -179.83341822
D41 121.29849575
D42 1.83606561
D43 -117.58928181
D44 179.85597804
D45 -179.71129271
D46 119.91078538
D47 0.37522816
D48 -119.46863207
D49 -84.44384959
D50 -38.58375758
D51 90.17078471
D52 -151.89428524
D53 -144.41372888
D54 91.78672991
D55 -25.62776185
D56 86.04814834
D57 -94.82377258
D58 124.10530000
D59 118.66560103
D60 -1.29782243
D61 -121.76354294
D62 -112.63979088
D63 8.45956220
D64 151.57890000
D65 -78.68287215
D66 43.91636423
D67 -84.82156887
D68 81.71751731
TS
%chk=T13.chk
%nprocshared=1
#P opt(ts,calcfc,noeigen,nomicro) external='./xtb.sh'
T13
-2 2
N 0 4.18879077 8.23244335 -2.37762314
....
H -1 8.72971535 7.75435526 -4.15641161
FREQ
%chk=T13.chk
%nprocshared=1
#P freq geom=allcheck external='./xtb.sh'
IRC
%oldchk=T13.chk
#P IRC(maxpoints=20,calcfc) geom=allcheck external='./xtb.sh'
3342
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