%nprocshared=24
%mem=123GB
%chk=T3_Et3NHBF4_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                 28           B29   26           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   28           A41   26           D40    0
 H                 43           B43   30           A42   28           D41    0
 H                 43           B44   30           A43   28           D42    0
 H                 43           B45   30           A44   28           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
 C                 50           B50   48           A49   47           D48    0
 C                 51           B51   50           A50   48           D49    0
 C                 51           B52   50           A51   48           D50    0
 C                 52           B53   51           A52   50           D51    0
 H                 52           B54   51           A53   50           D52    0
 C                 53           B55   51           A54   50           D53    0
 H                 53           B56   51           A55   50           D54    0
 C                 56           B57   53           A56   51           D55    0
 H                 54           B58   52           A57   51           D56    0
 H                 56           B59   53           A58   51           D57    0
 H                 58           B60   56           A59   53           D58    0
 H                 48           B61   47           A60    1           D59    0
 H                 50           B62   48           A61   47           D60    0
 H                 50           B63   48           A62   47           D61    0
 N                 50           B64   48           A63   47           D62    0
 C                 65           B65   50           A64   48           D63    0
 H                 66           B66   65           A65   50           D64    0
 H                 66           B67   65           A66   50           D65    0
 C                 65           B68   50           A67   48           D66    0
 H                 69           B69   65           A68   50           D67    0
 H                 69           B70   65           A69   50           D68    0
 C                 65           B71   50           A70   48           D69    0
 H                 72           B72   65           A71   50           D70    0
 H                 72           B73   65           A72   50           D71    0
 C                 66           B74   65           A73   50           D72    0
 H                 75           B75   66           A74   65           D73    0
 H                 75           B76   66           A75   65           D74    0
 H                 75           B77   66           A76   65           D75    0
 C                 69           B78   65           A77   50           D76    0
 H                 79           B79   69           A78   65           D77    0
 H                 79           B80   69           A79   65           D78    0
 H                 79           B81   69           A80   65           D79    0
 C                 72           B82   65           A81   50           D80    0
 H                 83           B83   72           A82   65           D81    0
 H                 83           B84   72           A83   65           D82    0
 H                 83           B85   72           A84   65           D83    0
 H                 49           B86   47           A85    1           D84    0
 B                 49           B87   47           A86    1           D85    0
 F                 88           B88   49           A87   47           D86    0
 F                 88           B89   49           A88   47           D87    0
 F                 88           B90   49           A89   47           D88    0
 F                 88           B91   49           A90   47           D89    0

   B1             2.21002634
   B2             1.36328103
   B3             1.28883875
   B4             1.37076577
   B5             1.49244220
   B6             1.09579595
   B7             1.10596895
   B8             1.40434736
   B9             1.41031875
   B10            1.46499811
   B11            1.09529542
   B12            1.09275961
   B13            1.51295120
   B14            1.54798411
   B15            1.39495715
   B16            1.39553092
   B17            1.39471141
   B18            1.39469265
   B19            1.39496169
   B20            1.09100743
   B21            1.09139832
   B22            1.09154153
   B23            1.09177502
   B24            1.42833979
   B25            1.39918354
   B26            1.40313512
   B27            1.39783595
   B28            1.39491884
   B29            1.39813893
   B30            1.09258534
   B31            1.09289353
   B32            1.10098726
   B33            1.10002350
   B34            1.50278299
   B35            1.10313780
   B36            1.10019468
   B37            1.09723747
   B38            1.50371491
   B39            1.10020144
   B40            1.10066685
   B41            1.09691253
   B42            1.50455054
   B43            1.10097955
   B44            1.09922694
   B45            1.09754452
   B46            1.41691688
   B47            1.38902313
   B48            1.37542219
   B49            1.40170725
   B50            1.47391604
   B51            1.40737244
   B52            1.40666484
   B53            1.39296670
   B54            1.09371204
   B55            1.39342117
   B56            1.09217811
   B57            1.39594449
   B58            1.09201537
   B59            1.09189255
   B60            1.09097359
   B61            1.09087569
   B62            1.09602907
   B63            1.35850000
   B64            2.74265232
   B65            1.48678113
   B66            1.10387525
   B67            1.09767088
   B68            1.48609010
   B69            1.09838410
   B70            1.10351249
   B71            1.48652600
   B72            1.09870549
   B73            1.10344697
   B74            1.51871853
   B75            1.09859823
   B76            1.09778977
   B77            1.09942685
   B78            1.51841427
   B79            1.09773190
   B80            1.09843122
   B81            1.09768508
   B82            1.52000757
   B83            1.09790600
   B84            1.09940733
   B85            1.09871662
   B86            0.97829223
   B87            3.43520843
   B88            1.40913003
   B89            1.38744842
   B90            1.38244660
   B91            1.42722840
   A1            67.30713574
   A2            75.72052651
   A3           103.66472551
   A4           153.77363566
   A5           110.00565206
   A6           110.65053269
   A7           106.88495217
   A8           114.38470525
   A9           131.56844126
   A10          104.43525433
   A11          107.32342108
   A12          111.99879641
   A13          112.77018131
   A14          111.19841364
   A15          119.95020074
   A16          127.39316426
   A17          118.44045152
   A18          119.02026965
   A19          119.19235797
   A20          119.63900775
   A21          121.67313691
   A22          120.50783538
   A23          127.99196320
   A24          118.48600628
   A25          118.58590676
   A26          117.56085347
   A27          117.31434806
   A28          121.56974994
   A29          118.91180242
   A30          118.82127177
   A31          109.89229762
   A32          110.51270431
   A33          120.88426990
   A34          111.12495433
   A35          111.17886182
   A36          110.57668150
   A37          120.50579370
   A38          110.74310175
   A39          111.27509167
   A40          110.91458548
   A41          121.10745442
   A42          110.39137649
   A43          111.10863004
   A44          111.52793268
   A45          129.67391858
   A46          124.72813034
   A47          115.25611831
   A48          124.50986472
   A49          121.45065104
   A50          122.32758290
   A51          119.65869212
   A52          121.00705358
   A53          119.86153448
   A54          120.93863116
   A55          118.44567214
   A56          120.54074743
   A57          119.51107934
   A58          119.51541837
   A59          120.47196429
   A60          117.91602517
   A61          116.88761345
   A62          102.36215921
   A63          103.83257774
   A64          111.38444147
   A65          107.44317512
   A66          106.72606471
   A67          103.42351009
   A68          106.49066891
   A69          107.66064638
   A70          105.02406605
   A71          106.04245377
   A72          108.05686368
   A73          115.06721776
   A74          108.04005636
   A75          112.43467481
   A76          111.99941014
   A77          114.66022879
   A78          112.30959641
   A79          108.01815940
   A80          112.40369256
   A81          113.88483344
   A82          112.68956877
   A83          111.48039103
   A84          108.48025652
   A85          110.43156257
   A86           98.67458084
   A87           58.00995770
   A88          119.75769428
   A89          128.05192506
   A90           48.59637989
   D1            -0.78299346
   D2             0.66139543
   D3          -174.30107790
   D4           154.19861430
   D5           -86.04744907
   D6            36.16528884
   D7           -66.47369699
   D8           173.83917486
   D9           162.03383781
   D10           34.92312459
   D11          -87.23071710
   D12          -77.33373566
   D13         -126.88104336
   D14         -179.27840378
   D15           53.48906283
   D16          179.12810981
   D17           -0.05311752
   D18         -179.14506849
   D19          179.93179971
   D20           -0.82258021
   D21         -179.94066283
   D22         -174.83843339
   D23         -105.60573981
   D24           73.17433334
   D25          176.95670569
   D26         -176.55062125
   D27           -0.08013859
   D28         -179.70630477
   D29          179.16867641
   D30           -5.93969336
   D31         -123.40907726
   D32            1.10207742
   D33          -74.71267674
   D34           45.07775535
   D35          165.52281811
   D36           -2.82108373
   D37          -63.25461817
   D38           55.49438055
   D39          176.13807262
   D40         -177.82879670
   D41          109.37621279
   D42         -131.87577936
   D43          -10.72923152
   D44          179.65044120
   D45            4.59077003
   D46         -175.55695992
   D47         -174.33050816
   D48          172.55614552
   D49           34.53348921
   D50         -149.25052017
   D51          176.04000396
   D52           -2.31927650
   D53         -175.80027973
   D54            5.56392547
   D55           -0.30772974
   D56         -179.61996672
   D57         -179.97274896
   D58          179.76664195
   D59            6.87158241
   D60           22.59937289
   D61          -78.00832481
   D62          -76.03740894
   D63         -101.46215028
   D64          166.42391304
   D65           51.21611695
   D66          138.03408658
   D67           54.11089960
   D68          169.32196252
   D69           20.26034212
   D70           45.24063432
   D71          161.28049306
   D72          -70.45229230
   D73          171.87285413
   D74          -69.70228768
   D75           53.48387976
   D76          -67.18323238
   D77           54.24085934
   D78          172.72822697
   D79          -68.82132203
   D80          -75.50844738
   D81          -72.63544357
   D82           49.93905168
   D83          168.30347144
   D84          124.34975459
   D85          120.41063166
   D86          -29.52378881
   D87           66.82879506
   D88         -121.01486971
   D89          156.16708364

 1 3 1.5 5 1.5 47 1.5
 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 1.0
 48 50 1.5 62 1.0
 49 87 1.0
 50 51 1.0 63 1.0
 51 52 1.5 53 1.5
 52 54 1.5 55 1.0
 53 56 1.5 57 1.0
 54 58 1.5 59 1.0
 55
 56 58 1.5 60 1.0
 57
 58 61 1.0
 59
 60
 61
 62
 63
 64
 65 66 1.0 69 1.0 72 1.0
 66 67 1.0 68 1.0 75 1.0
 67
 68
 69 70 1.0 71 1.0 79 1.0
 70
 71
 72 73 1.0 74 1.0 83 1.0
 73
 74
 75 76 1.0 77 1.0 78 1.0
 76
 77
 78
 79 80 1.0 81 1.0 82 1.0
 80
 81
 82
 83 84 1.0 85 1.0 86 1.0
 84
 85
 86
 87
 88 89 1.0 90 1.0 91 1.0 92 1.0
 89
 90
 91
 92

alpha=1.2


