%nprocshared=24
%mem=123GB
%chk=T4Syn_Re_Up_Cis_1.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
 O                 47           B48    1           A47    3           D46    0
 C                 48           B49   47           A48    1           D47    0
 H                 50           B50   48           A49   47           D48    0
 H                 50           B51   48           A50   47           D49    0
 C                 50           B52   48           A51   47           D50    0
 C                 53           B53   50           A52   48           D51    0
 C                 53           B54   50           A53   48           D52    0
 C                 54           B55   53           A54   50           D53    0
 H                 54           B56   53           A55   50           D54    0
 C                 55           B57   53           A56   50           D55    0
 H                 55           B58   53           A57   50           D56    0
 C                 56           B59   54           A58   53           D57    0
 H                 56           B60   54           A59   53           D58    0
 H                 58           B61   55           A60   53           D59    0
 H                 60           B62   56           A61   54           D60    0
 H                 48           B63   47           A62    1           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
 C                 67           B69   65           A68   48           D67    0
 C                 69           B70   66           A69   65           D68    0
 C                 70           B71   67           A70   65           D69    0
 H                 71           B72   69           A71   66           D70    0
 H                 72           B73   70           A72   67           D71    0
 O                 66           B74   65           A73   48           D72    0
 Cl                69           B75   66           A74   65           D73    0
 H                 67           B76   65           A75   48           D74    0
 H                 70           B77   67           A76   65           D75    0

   B1             2.18368500
   B2             1.33900456
   B3             1.29828088
   B4             1.34429086
   B5             1.49291554
   B6             1.09581715
   B7             1.10535751
   B8             1.40538199
   B9             1.41576606
   B10            1.46042696
   B11            1.09597205
   B12            1.09388262
   B13            1.51063391
   B14            1.54547221
   B15            1.39499094
   B16            1.39489951
   B17            1.39348488
   B18            1.39476788
   B19            1.39525380
   B20            1.09118138
   B21            1.09147455
   B22            1.09196103
   B23            1.09178070
   B24            1.43386432
   B25            1.39977901
   B26            1.39845405
   B27            1.39580134
   B28            1.39632069
   B29            1.39912609
   B30            1.09277144
   B31            1.09280006
   B32            1.09995724
   B33            1.10089929
   B34            1.50284467
   B35            1.10465542
   B36            1.10014550
   B37            1.09724905
   B38            1.50497056
   B39            1.10106405
   B40            1.10228009
   B41            1.09718429
   B42            1.50439418
   B43            1.09823619
   B44            1.09813844
   B45            1.10132439
   B46            1.50302430
   B47            1.40682502
   B48            1.24684798
   B49            1.50645254
   B50            1.09976343
   B51            1.09966356
   B52            1.51239727
   B53            1.40058314
   B54            1.40169324
   B55            1.39478151
   B56            1.09354785
   B57            1.39483434
   B58            1.09187161
   B59            1.39532105
   B60            1.09202021
   B61            1.09189891
   B62            1.09145971
   B63            1.08860017
   B64            2.23684175
   B65            1.47994386
   B66            1.40450545
   B67            1.09100802
   B68            1.44981243
   B69            1.39380300
   B70            1.38449682
   B71            1.39049615
   B72            1.09269351
   B73            1.09121978
   B74            1.23489837
   B75            1.75623363
   B76            1.09364463
   B77            1.09355430
   A1            68.23208237
   A2            75.21320704
   A3           104.81629008
   A4           152.35281177
   A5           110.04212160
   A6           110.92494927
   A7           106.07777277
   A8           115.95255819
   A9           131.22004241
   A10          104.69349768
   A11          106.87797906
   A12          112.31171651
   A13          112.04720571
   A14          110.69653744
   A15          119.89620216
   A16          127.71430306
   A17          118.33695720
   A18          118.94262462
   A19          119.82074808
   A20          119.62126233
   A21          120.08156469
   A22          120.57600628
   A23          128.02369709
   A24          117.38157489
   A25          118.95902553
   A26          117.09741350
   A27          116.97359974
   A28          121.76664791
   A29          118.89018355
   A30          118.76943512
   A31          109.97012493
   A32          110.35199524
   A33          121.23228554
   A34          110.35025932
   A35          111.55582893
   A36          110.77151940
   A37          120.64343962
   A38          110.66928186
   A39          111.70263764
   A40          110.67182829
   A41          120.52515730
   A42          111.33209961
   A43          111.35074069
   A44          110.45283631
   A45          131.17773945
   A46          119.54858258
   A47          114.95914031
   A48          116.43515883
   A49          110.08682315
   A50          109.03047635
   A51          108.92690165
   A52          120.66811313
   A53          120.52883893
   A54          120.83334442
   A55          119.30338895
   A56          120.63998166
   A57          118.71855269
   A58          120.12753778
   A59          119.82924606
   A60          119.75880008
   A61          120.24453457
   A62          119.24862678
   A63           99.02978980
   A64          100.11056927
   A65          106.09019028
   A66           88.08884287
   A67          120.93680018
   A68          129.70237455
   A69          131.11898151
   A70          128.13710871
   A71          114.00979028
   A72          117.00994239
   A73          117.28028219
   A74          113.67423312
   A75          114.59671423
   A76          115.76722554
   D1            -0.85489168
   D2             1.60394073
   D3          -166.94933008
   D4           152.69216546
   D5           -86.96614438
   D6            35.35208065
   D7           -64.53407557
   D8          -176.82958408
   D9           153.60132521
   D10           21.54933119
   D11         -101.25271023
   D12          -84.23843031
   D13         -130.51701929
   D14         -179.12732438
   D15           50.64537733
   D16          179.37323147
   D17           -0.36152196
   D18          179.83835127
   D19         -179.66296928
   D20            0.63689259
   D21         -179.99457696
   D22          179.21936076
   D23          -99.96043677
   D24           78.27051113
   D25          177.79009232
   D26         -177.88328483
   D27           -0.00970793
   D28         -179.32620102
   D29          179.58461576
   D30          -14.38136221
   D31         -132.23681121
   D32           -1.07141054
   D33          -77.22238326
   D34           42.85997540
   D35          163.79335791
   D36           -1.41459057
   D37          -75.25741512
   D38           43.72636976
   D39          164.92648316
   D40         -178.83591559
   D41         -151.16566895
   D42          -29.83417504
   D43           89.49097299
   D44          176.94069602
   D45           24.90869707
   D46         -159.86692335
   D47         -161.68240076
   D48         -163.60684123
   D49          -45.27892115
   D50           75.42976615
   D51           84.97574258
   D52          -89.66877103
   D53         -174.59427492
   D54            5.01899482
   D55          174.63941600
   D56           -4.09033035
   D57            0.01720056
   D58          179.99387133
   D59          179.96221188
   D60          179.98787534
   D61          -14.09210175
   D62           89.56137976
   D63            8.26594931
   D64          143.63450688
   D65         -100.98539523
   D66           99.01893635
   D67          -94.08840575
   D68            4.90948778
   D69           -6.98285634
   D70         -177.94303865
   D71          177.81599961
   D72          -77.03886174
   D73         -178.48557877
   D74           80.65787323
   D75          173.94480669

 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 49 2.0
 48 50 1.0 64 1.0
 49
 50 51 1.0 52 1.0 53 1.0
 51
 52
 53 54 1.5 55 1.5
 54 56 1.5 57 1.0
 55 58 1.5 59 1.0
 56 60 1.5 61 1.0
 57
 58 60 1.5 62 1.0
 59
 60 63 1.0
 61
 62
 63
 64
 65 66 1.0 67 1.5 68 1.0
 66 69 1.0 75 2.0
 67 70 1.5 77 1.0
 68
 69 71 2.0 76 1.0
 70 72 1.5 78 1.0
 71 72 1.5 73 1.0
 72 74 1.0
 73
 74
 75
 76
 77
 78

alpha=1.2


