%nprocshared=24
%mem=123GB
%chk=T4Syn_Si_Up_Trans_1.chk
#p opt=(ts,calcfc,noeigentest,maxcyc=500,z-matrix) freq=noraman
scrf=(solvent=dichloroethane,read,smd) nosymm geom=connectivity def2svp
empiricaldispersion=gd3 iop(6/80=1) pop=full 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
 Cl                69           B74   66           A73   65           D72    0
 O                 66           B75   65           A74   48           D73    0
 H                 67           B76   65           A75   48           D74    0
 H                 70           B77   67           A76   65           D75    0

   B1             2.19101607
   B2             1.33612514
   B3             1.29658650
   B4             1.34721570
   B5             1.49570513
   B6             1.09600845
   B7             1.10548585
   B8             1.40540609
   B9             1.41307549
   B10            1.46388923
   B11            1.09466347
   B12            1.09858980
   B13            1.51525416
   B14            1.54470348
   B15            1.39519676
   B16            1.39500845
   B17            1.39483644
   B18            1.39451405
   B19            1.39458607
   B20            1.09098231
   B21            1.09135028
   B22            1.09368811
   B23            1.09168867
   B24            1.44199272
   B25            1.39673650
   B26            1.39649979
   B27            1.39314051
   B28            1.39649899
   B29            1.39766169
   B30            1.09263111
   B31            1.09276405
   B32            1.10028018
   B33            1.10053430
   B34            1.50371193
   B35            1.10073387
   B36            1.10195077
   B37            1.09729586
   B38            1.50037112
   B39            1.09953316
   B40            1.10126366
   B41            1.09711046
   B42            1.50524747
   B43            1.09878651
   B44            1.10134602
   B45            1.09819166
   B46            1.53731997
   B47            1.40877050
   B48            1.23874765
   B49            1.50593187
   B50            1.10603476
   B51            1.10287831
   B52            1.51659199
   B53            1.40260051
   B54            1.39916484
   B55            1.39370019
   B56            1.09312775
   B57            1.39678249
   B58            1.09368800
   B59            1.39326287
   B60            1.09163550
   B61            1.09120832
   B62            1.09123533
   B63            1.08916601
   B64            2.07000000
   B65            1.48275028
   B66            1.40410769
   B67            1.09375694
   B68            1.45631389
   B69            1.39595161
   B70            1.38259182
   B71            1.38920942
   B72            1.09283790
   B73            1.09109685
   B74            1.75634030
   B75            1.22743528
   B76            1.09400112
   B77            1.09380538
   A1            68.45971287
   A2            74.74530861
   A3           104.83493713
   A4           152.43414702
   A5           110.08031271
   A6           110.77955440
   A7           106.32342236
   A8           115.61674074
   A9           130.39550650
   A10          104.60067346
   A11          107.23161028
   A12          111.27335726
   A13          112.56763651
   A14          110.79133331
   A15          119.86018308
   A16          127.59803623
   A17          118.23794314
   A18          118.97612846
   A19          119.67103232
   A20          119.61472427
   A21          120.55137435
   A22          120.53113798
   A23          130.17518098
   A24          118.46478926
   A25          117.83812830
   A26          117.14892311
   A27          116.96594493
   A28          121.72132927
   A29          118.73031647
   A30          118.70239086
   A31          110.03274377
   A32          110.31795304
   A33          121.10044108
   A34          110.52111151
   A35          110.94814219
   A36          110.70728811
   A37          121.01304396
   A38          111.91931676
   A39          109.08298805
   A40          110.89359469
   A41          120.69822120
   A42          111.41560525
   A43          110.46798361
   A44          111.41874433
   A45          135.79192314
   A46          117.25061571
   A47          115.28275054
   A48          123.18048821
   A49          107.50606886
   A50          108.98539729
   A51          118.44023818
   A52          120.93466213
   A53          120.67760531
   A54          120.86294840
   A55          119.41031171
   A56          121.01432923
   A57          119.39546035
   A58          120.12036280
   A59          119.69079942
   A60          119.68867515
   A61          120.29623076
   A62          110.82817694
   A63          100.01701487
   A64           97.22673737
   A65          108.71330439
   A66          105.86000006
   A67          121.47598620
   A68          130.64388148
   A69          131.89136555
   A70          128.76373798
   A71          114.02172221
   A72          117.28386635
   A73          112.84350092
   A74          117.20566191
   A75          114.18051416
   A76          115.34896220
   D1            -0.85569587
   D2             1.72660896
   D3          -171.13363902
   D4           147.90632568
   D5           -92.15741922
   D6            30.38401231
   D7           -66.21980255
   D8           169.28844887
   D9           160.72446487
   D10           32.16340579
   D11          -91.37691255
   D12          -77.43372464
   D13         -127.03825376
   D14          179.78095079
   D15           52.93648244
   D16         -179.55588890
   D17           -0.21066321
   D18          179.98085875
   D19         -179.65366368
   D20            1.25958706
   D21         -179.91946017
   D22         -174.51795731
   D23         -106.96340203
   D24           76.25766260
   D25         -178.32099024
   D26          178.74951194
   D27           -0.81515538
   D28         -179.00413834
   D29          179.79603197
   D30          -12.99159075
   D31         -130.68325482
   D32           -0.45846663
   D33          -64.66419530
   D34           54.91281786
   D35          174.75595621
   D36            4.70086868
   D37          -47.82331167
   D38           72.78093550
   D39         -169.23296970
   D40          178.27735580
   D41          144.07008624
   D42          -96.73640441
   D43           22.76383790
   D44          173.33945450
   D45          111.38106336
   D46          -75.38312345
   D47          -11.69617730
   D48         -147.93790009
   D49          -34.75234611
   D50           90.34154369
   D51           51.58317724
   D52         -131.63569855
   D53          175.54922718
   D54           -3.50168915
   D55         -175.45136421
   D56            3.51887022
   D57           -0.37008380
   D58         -179.38256009
   D59         -179.97488570
   D60          179.81638064
   D61          130.16609980
   D62         -125.98240575
   D63           81.20784237
   D64         -144.21967967
   D65          -28.59551896
   D66          109.93089485
   D67          -97.88868240
   D68           -1.09267526
   D69           -9.39373754
   D70         -177.46448287
   D71         -179.66461260
   D72          179.27932140
   D73          -68.05590235
   D74           76.99379941
   D75          173.30290127

 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 76 2.0
 67 70 1.5 77 1.0
 68
 69 71 2.0 75 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




