%nprocshared=24
%mem=123GB
%chk=T4Syn_Re_Up_Cis_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
 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                 58           B59   55           A58   53           D57    0
 H                 56           B60   54           A59   53           D58    0
 H                 58           B61   55           A60   53           D59    0
 H                 60           B62   58           A61   55           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
 H                 67           B75   65           A74   48           D73    0
 H                 70           B76   67           A75   65           D74    0
 H                 69           B77   66           A76   65           D75    0

   B1             2.18315217
   B2             1.33823835
   B3             1.29826491
   B4             1.34462867
   B5             1.49264447
   B6             1.09575202
   B7             1.10532963
   B8             1.40561583
   B9             1.41462045
   B10            1.46205321
   B11            1.09532428
   B12            1.09406497
   B13            1.51170631
   B14            1.54578777
   B15            1.39485860
   B16            1.39512635
   B17            1.39389050
   B18            1.39452332
   B19            1.39493151
   B20            1.09116660
   B21            1.09148290
   B22            1.09179112
   B23            1.09175402
   B24            1.43369575
   B25            1.40005162
   B26            1.39810935
   B27            1.39562276
   B28            1.39651854
   B29            1.39901150
   B30            1.09277259
   B31            1.09281276
   B32            1.10004068
   B33            1.10073538
   B34            1.50281530
   B35            1.10466691
   B36            1.10009558
   B37            1.09726337
   B38            1.50501036
   B39            1.10104832
   B40            1.10252268
   B41            1.09718686
   B42            1.50440664
   B43            1.09826097
   B44            1.09813722
   B45            1.10132087
   B46            1.50202495
   B47            1.41229456
   B48            1.24541238
   B49            1.50791890
   B50            1.09971411
   B51            1.09961612
   B52            1.51183640
   B53            1.40088658
   B54            1.40155211
   B55            1.39468175
   B56            1.09366337
   B57            1.39500390
   B58            1.09184403
   B59            1.39534004
   B60            1.09209865
   B61            1.09188622
   B62            1.09145920
   B63            1.08907049
   B64            2.17131376
   B65            1.48172557
   B66            1.40998428
   B67            1.09165413
   B68            1.43880047
   B69            1.39470091
   B70            1.38323093
   B71            1.39243766
   B72            1.09447257
   B73            1.09180481
   B74            1.24233904
   B75            1.09398497
   B76            1.09427780
   B77            1.09333477
   A1            68.24710264
   A2            75.22484718
   A3           104.84832390
   A4           152.34153071
   A5           110.06897282
   A6           111.02580551
   A7           105.90838317
   A8           115.82419878
   A9           131.03773517
   A10          104.49753279
   A11          106.33131961
   A12          112.11607067
   A13          112.03421363
   A14          110.80841903
   A15          119.92227572
   A16          127.64968613
   A17          118.34928891
   A18          118.94517193
   A19          119.80937593
   A20          119.63151504
   A21          120.02385001
   A22          120.56509345
   A23          127.71852754
   A24          117.30435460
   A25          118.99964280
   A26          117.08250295
   A27          116.96873949
   A28          121.75844676
   A29          118.89739536
   A30          118.75528578
   A31          109.89459712
   A32          110.45452399
   A33          121.22774567
   A34          110.37142417
   A35          111.54258862
   A36          110.77267494
   A37          120.61028670
   A38          110.68201622
   A39          111.64446021
   A40          110.66227311
   A41          120.54109144
   A42          111.33325165
   A43          111.35429503
   A44          110.44254921
   A45          130.97631351
   A46          119.79842532
   A47          114.83979847
   A48          115.89614550
   A49          109.84199996
   A50          108.91797809
   A51          109.23227708
   A52          120.64900870
   A53          120.59633939
   A54          120.84459001
   A55          119.31076439
   A56          120.66591315
   A57          118.70831991
   A58          120.27994948
   A59          119.82863676
   A60          119.76488457
   A61          120.24380716
   A62          118.54898466
   A63          100.88898652
   A64           99.57072705
   A65          107.89629389
   A66           89.58046983
   A67          122.42329405
   A68          129.86801273
   A69          130.70863752
   A70          128.92835303
   A71          114.47185396
   A72          116.79614773
   A73          116.92764289
   A74          114.70458862
   A75          115.24946534
   A76          112.38442053
   D1            -0.94023937
   D2             1.82448870
   D3          -166.37776833
   D4           152.06849631
   D5           -87.47907264
   D6            34.78613969
   D7           -65.22392136
   D8          -176.51717678
   D9           155.08252186
   D10           21.35303390
   D11         -101.40855602
   D12          -83.03427187
   D13         -129.63412324
   D14         -179.33629457
   D15           51.17791339
   D16          179.64239488
   D17           -0.39144064
   D18          179.85210024
   D19         -179.67780002
   D20            0.91635119
   D21         -179.99877724
   D22          178.45109482
   D23          -99.28768934
   D24           78.45088556
   D25          177.32380277
   D26         -177.35399321
   D27           -0.06244815
   D28         -179.30425719
   D29          179.46077516
   D30          -13.28743607
   D31         -131.06965404
   D32           -0.59226449
   D33          -77.62386169
   D34           42.47018035
   D35          163.40723000
   D36           -1.65702073
   D37          -74.83830327
   D38           44.17570913
   D39          165.30541243
   D40         -178.81874439
   D41         -150.78929719
   D42          -29.45543607
   D43           89.87880406
   D44          176.78763920
   D45           27.87262832
   D46         -157.59268924
   D47         -161.62710865
   D48         -164.86744632
   D49          -46.82076265
   D50           74.00604171
   D51           83.67928946
   D52          -91.22955011
   D53         -174.98472142
   D54            4.48254554
   D55          175.00125389
   D56           -3.78454511
   D57           -0.09967499
   D58         -179.95381544
   D59          179.91785630
   D60         -179.99085414
   D61          -17.20049798
   D62           87.73118017
   D63           10.00205516
   D64          143.59485320
   D65         -100.47309919
   D66           95.58306610
   D67          -93.47831170
   D68           10.48473778
   D69           -5.97664075
   D70         -179.52559594
   D71          177.78016696
   D72          -78.46615504
   D73           81.88084762
   D74          174.73858651
   D75         -171.98092274

 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 1.5 75 2.0
 67 70 1.5 76 1.0
 68
 69 71 2.0 78 1.0
 70 72 1.5 77 1.0
 71 72 1.5 73 1.0
 72 74 1.0
 73
 74
 75
 76
 77
 78

alpha=1.2


