%nprocshared=24
%mem=123GB
%chk=T4Syn_Re_Down_Trans_2.chk
#p opt=(calcfc,ts,noeigentest,maxcyc=500,z-matrix) freq=noraman
scrf=(smd,solvent=dichloroethane,read) nosymm pop=full geom=connectivity
def2svp empiricaldispersion=gd3 iop(6/80=1) rm062x scf=(maxcycle=250,xqc)

Title Card Required

0 1
 C              
 C                  1            B1
 N                  1            B2    2            A1
 N                  2            B3    1            A2    3            D1    0
 N                  1            B4    3            A3    4            D2    0
 C                  2            B5    1            A4    3            D3    0
 H                  6            B6    2            A5    1            D4    0
 H                  6            B7    2            A6    1            D5    0
 O                  6            B8    2            A7    1            D6    0
 C                  9            B9    6            A8    2            D7    0
 C                  5           B10    1            A9    3            D8    0
 H                 10           B11    9           A10    6            D9    0
 H                 11           B12    5           A11    1           D10    0
 C                 11           B13    5           A12    1           D11    0
 C                 10           B14    9           A13    6           D12    0
 C                 14           B15   11           A14    5           D13    0
 C                 16           B16   14           A15   11           D14    0
 C                 14           B17   11           A16    5           D15    0
 C                 18           B18   14           A17   11           D16    0
 C                 17           B19   16           A18   14           D17    0
 H                 19           B20   18           A19   14           D18    0
 H                 20           B21   17           A20   16           D19    0
 H                 18           B22   14           A21   11           D20    0
 H                 17           B23   16           A22   14           D21    0
 C                  3           B24    1           A23    5           D22    0
 C                 25           B25    3           A24    1           D23    0
 C                 25           B26    3           A25    1           D24    0
 C                 26           B27   25           A26    3           D25    0
 C                 27           B28   25           A27    3           D26    0
 C                 29           B29   27           A28   25           D27    0
 H                 28           B30   26           A29   25           D28    0
 H                 29           B31   27           A30   25           D29    0
 H                 15           B32   10           A31    9           D30    0
 H                 15           B33   10           A32    9           D31    0
 C                 27           B34   25           A33    3           D32    0
 H                 35           B35   27           A34   25           D33    0
 H                 35           B36   27           A35   25           D34    0
 H                 35           B37   27           A36   25           D35    0
 C                 26           B38   25           A37    3           D36    0
 H                 39           B39   26           A38   25           D37    0
 H                 39           B40   26           A39   25           D38    0
 H                 39           B41   26           A40   25           D39    0
 C                 30           B42   29           A41   27           D40    0
 H                 43           B43   30           A42   29           D41    0
 H                 43           B44   30           A43   29           D42    0
 H                 43           B45   30           A44   29           D43    0
 C                  1           B46    3           A45    4           D44    0
 C                 47           B47    1           A46    3           D45    0
 H                 48           B48   47           A47    1           D46    0
 O                 47           B49    1           A48    3           D47    0
 C                 48           B50   47           A49    1           D48    0
 H                 51           B51   48           A50   47           D49    0
 H                 51           B52   48           A51   47           D50    0
 C                 51           B53   48           A52   47           D51    0
 C                 54           B54   51           A53   48           D52    0
 C                 54           B55   51           A54   48           D53    0
 C                 55           B56   54           A55   51           D54    0
 H                 55           B57   54           A56   51           D55    0
 C                 56           B58   54           A57   51           D56    0
 H                 56           B59   54           A58   51           D57    0
 C                 57           B60   55           A59   54           D58    0
 H                 57           B61   55           A60   54           D59    0
 H                 59           B62   56           A61   54           D60    0
 H                 61           B63   57           A62   55           D61    0
 C                 48           B64   47           A63    1           D62    0
 C                 65           B65   48           A64   47           D63    0
 C                 65           B66   48           A65   47           D64    0
 H                 65           B67   48           A66   47           D65    0
 C                 66           B68   65           A67   48           D66    0
 H                 66           B69   65           A68   48           D67    0
 C                 67           B70   65           A69   48           D68    0
 O                 67           B71   65           A70   48           D69    0
 C                 69           B72   66           A71   65           D70    0
 H                 69           B73   66           A72   65           D71    0
 C                 71           B74   67           A73   65           D72    0
 H                 73           B75   69           A74   66           D73    0
 H                 75           B76   71           A75   67           D74    0
 H                 71           B77   67           A76   65           D75    0

   B1             2.18983976
   B2             1.33597494
   B3             1.29549218
   B4             1.35737730
   B5             1.49709295
   B6             1.09696414
   B7             1.10323853
   B8             1.39922836
   B9             1.40038006
   B10            1.49315689
   B11            1.09798527
   B12            1.09542085
   B13            1.51572379
   B14            1.54184685
   B15            1.40222056
   B16            1.39282078
   B17            1.39512002
   B18            1.39541853
   B19            1.39518889
   B20            1.09110308
   B21            1.09134012
   B22            1.08976264
   B23            1.09180087
   B24            1.44218096
   B25            1.40259489
   B26            1.39780446
   B27            1.39280209
   B28            1.39834640
   B29            1.39601440
   B30            1.09259946
   B31            1.09281566
   B32            1.10249080
   B33            1.09789916
   B34            1.50439236
   B35            1.09880567
   B36            1.09761945
   B37            1.10133741
   B38            1.50189512
   B39            1.10200664
   B40            1.09856682
   B41            1.09690030
   B42            1.50471606
   B43            1.09947851
   B44            1.10121232
   B45            1.09767037
   B46            1.52260003
   B47            1.42021383
   B48            1.09229013
   B49            1.23910721
   B50            1.50311962
   B51            1.10360004
   B52            1.10302545
   B53            1.51676800
   B54            1.39702710
   B55            1.40304663
   B56            1.39800064
   B57            1.09008509
   B58            1.39178698
   B59            1.09354351
   B60            1.39234966
   B61            1.09220960
   B62            1.09171849
   B63            1.09126222
   B64            2.10059313
   B65            1.41131555
   B66            1.48650386
   B67            1.09412443
   B68            1.39833933
   B69            1.09433867
   B70            1.44656722
   B71            1.23308408
   B72            1.39088302
   B73            1.09471319
   B74            1.37950298
   B75            1.09156226
   B76            1.09517061
   B77            1.09357178
   A1            68.48513052
   A2            74.63551569
   A3           105.30282351
   A4           158.50468692
   A5           108.65730462
   A6           110.14547122
   A7           109.79101377
   A8           114.46757856
   A9           129.57184986
   A10          105.74355941
   A11          105.96197725
   A12          114.93701717
   A13          116.49912350
   A14          109.93860170
   A15          120.42030226
   A16          129.33141418
   A17          118.63053035
   A18          118.90964818
   A19          119.58532683
   A20          119.69617244
   A21          120.04367671
   A22          120.52086098
   A23          130.60485549
   A24          117.11186464
   A25          118.95969613
   A26          117.02020531
   A27          117.14678071
   A28          121.66444102
   A29          118.64618003
   A30          118.72750911
   A31          112.20528512
   A32          111.89061642
   A33          122.23782368
   A34          110.72254788
   A35          112.99094666
   A36          109.82758219
   A37          120.96176704
   A38          110.62661865
   A39          110.86413857
   A40          110.23845854
   A41          121.06537419
   A42          111.15598743
   A43          110.54342626
   A44          111.52698408
   A45          136.25637582
   A46          120.28583425
   A47          111.32955204
   A48          112.96548043
   A49          125.40963584
   A50          109.24712626
   A51          107.23875598
   A52          119.52292541
   A53          123.16766153
   A54          118.62846763
   A55          120.93404687
   A56          119.49115715
   A57          121.14580395
   A58          119.07341805
   A59          120.31026358
   A60          119.40409970
   A61          119.79386502
   A62          120.40368798
   A63          102.74409354
   A64          108.31008527
   A65          100.85926934
   A66           87.99778290
   A67          130.43816457
   A68          114.49745900
   A69          122.75171379
   A70          116.89288514
   A71          129.71353971
   A72          114.76829175
   A73          131.39297607
   A74          117.07627954
   A75          114.57332529
   A76          111.43751452
   D1             0.00132937
   D2             0.17309623
   D3          -173.97455646
   D4           135.34698829
   D5          -107.00061719
   D6            17.28446299
   D7           -51.25155215
   D8          -172.95287840
   D9          -179.58372071
   D10           61.53643474
   D11          -64.66418213
   D12          -58.99184779
   D13          -94.58500196
   D14          179.59383948
   D15           88.38356054
   D16          179.70733362
   D17            0.85219159
   D18          179.56671452
   D19         -179.81773110
   D20           -0.87117321
   D21         -179.86085287
   D22          168.07679215
   D23          -72.59482513
   D24          115.98593443
   D25         -174.90107327
   D26          175.22231430
   D27           -1.95080436
   D28         -179.00879090
   D29          179.00422219
   D30           40.77980576
   D31          -79.77937135
   D32           -1.85513385
   D33         -141.17757003
   D34          -19.64447671
   D35          100.26478589
   D36            2.99166234
   D37          -60.62311842
   D38           60.72050962
   D39          179.78501911
   D40          178.55808641
   D41          130.77431706
   D42         -110.45014086
   D43            9.62474850
   D44         -179.10757667
   D45          -61.38572638
   D46         -137.43981164
   D47          127.74746749
   D48           12.93905852
   D49           39.46369973
   D50          151.54286429
   D51          -86.01750135
   D52           21.33950991
   D53         -161.64721249
   D54          175.90415760
   D55           -4.95333297
   D56         -176.10873605
   D57            3.48478579
   D58            0.36819585
   D59          179.95037593
   D60          179.93752862
   D61          179.91375161
   D62          130.64963337
   D63          158.61594008
   D64          -68.00733821
   D65           41.75866844
   D66           95.69771896
   D67          -78.72245323
   D68          -98.43011348
   D69           78.61199000
   D70            6.79552943
   D71         -174.23042811
   D72           -9.54566633
   D73         -178.49617440
   D74          179.54172211
   D75          171.54828817

 1 3 1.5 5 1.5 47 1.0
 2 4 2.0 5 1.5 6 1.0
 3 4 1.0 25 1.0
 4
 5 11 1.0
 6 7 1.0 8 1.0 9 1.0
 7
 8
 9 10 1.0
 10 11 1.0 12 1.0 15 1.0
 11 13 1.0 14 1.0
 12
 13
 14 16 1.5 18 1.5
 15 16 1.0 33 1.0 34 1.0
 16 17 1.5
 17 20 1.5 24 1.0
 18 19 1.5 23 1.0
 19 20 1.5 21 1.0
 20 22 1.0
 21
 22
 23
 24
 25 26 1.5 27 1.5
 26 28 1.5 39 1.0
 27 29 1.5 35 1.0
 28 30 1.5 31 1.0
 29 30 1.5 32 1.0
 30 43 1.0
 31
 32
 33
 34
 35 36 1.0 37 1.0 38 1.0
 36
 37
 38
 39 40 1.0 41 1.0 42 1.0
 40
 41
 42
 43 44 1.0 45 1.0 46 1.0
 44
 45
 46
 47 48 1.5 50 2.0
 48 49 1.0 51 1.0
 49
 50
 51 52 1.0 53 1.0 54 1.0
 52
 53
 54 55 1.5 56 1.5
 55 57 1.5 58 1.0
 56 59 1.5 60 1.0
 57 61 1.5 62 1.0
 58
 59 61 1.5 63 1.0
 60
 61 64 1.0
 62
 63
 64
 65 66 1.5 67 1.0 68 1.0
 66 69 1.5 70 1.0
 67 71 1.5 72 2.0
 68
 69 73 1.5 74 1.0
 70
 71 75 2.0 78 1.0
 72
 73 75 1.5 76 1.0
 74
 75 77 1.0
 76
 77
 78

alpha=1.2


