%mem=120GB
#p opt freq b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3
 n
 n   1 nn2     
 c    2 cn3         1 cnn3      
 c    3 cc4         2 ccn4          1 dih4   
 c    4 cc5         3 ccc5          2 dih5   
cu    2 cun6        3 cunc6         4 dih6   
 n    6 ncu7        2 ncun7         3 dih7   
 c    7 cn8         6 cncu8         2 dih8   
 o    8 oc9         7 ocn9          6 dih9   
 c    9 co10        8 coc10         7 dih10  
 c   10 cc11        9 cco11         8 dih11  
cl   11 clc12      10 clcc12        9 dih12  
 c    3 cc13        2 ccn13         6 dih13  
 f   13 fc14        3 fcc14         2 dih14  
 b    1 bn15        2 bnn15         6 dih15  
 n   15 nb16        1 nbn16         2 dih16  
 n   16 nn17       15 nnb17         1 dih17  
 c   17 cn18       16 cnn18        15 dih18  
 c   18 cc19       17 ccn19        16 dih19  
 c   19 cc20       18 ccc20        17 dih20  
 c   18 cc21       17 ccn21        16 dih21  
 f   21 fc22       18 fcc22        17 dih22  
 n   15 nb23       16 nbn23        17 dih23  
 c   23 cn24       15 cnb24        16 dih24  
 c   24 cc25       23 ccn25        15 dih25  
 c   25 cc26       24 ccc26        23 dih26  
 n   26 nc27       25 ncc27        24 dih27  
 c   26 cc28       27 ccn28        23 dih28  
 f   28 fc29       26 fcc29        27 dih29  
 o    8 oc30        7 ocn30         6 dih30  
 f   21 fc31       18 fcc31        17 dih31  
 f   21 fc32       18 fcc32        17 dih32  
 f   28 fc33       26 fcc33        27 dih33  
 f   28 fc34       26 fcc34        27 dih34  
 f   13 fc35        3 fcc35         2 dih35  
 f   13 fc36        3 fcc36         2 dih36  
cl   11 clc37      10 clcc37        9 dih37  
cl   11 clc38      10 clcc38        9 dih38  
 c    7 cn39        6 cncu39       27 dih39  
 c   39 cc40        7 ccn40         6 dih40  
 c   39 cc41        7 ccn41         6 dih41  
 c   39 cc42        7 ccn42         6 dih42  
 h    7 hn43        6 hncu43       27 dih43  
 h   19 hc44       18 hcc44        17 dih44  
 h   20 hc45       16 hcn45        15 dih45  
 h   25 hc46       24 hcc46        23 dih46  
 h   24 hc47       23 hcn47        27 dih47  
 h    4 hc48        3 hcc48         2 dih48  
 h    5 hc49        4 hcc49         3 dih49  
 h   15 hb50       23 hbn50        24 dih50  
 h   10 hc51        9 hco51         8 dih51  
 h   10 hc52        9 hco52         8 dih52  
 h   42 hc53       39 hcc53        41 dih53  
 h   42 hc54       39 hcc54        41 dih54  
 h   42 hc55       39 hcc55        41 dih55  
 h   41 hc56       39 hcc56        42 dih56  
 h   41 hc57       39 hcc57        42 dih57  
 h   41 hc58       39 hcc58        42 dih58  
 h   40 hc59       39 hcc59        41 dih59  
 h   40 hc60       39 hcc60        41 dih60  
 h   40 hc61       39 hcc61        41 dih61  

nn2         1.343488
cn3         1.340526
cnn3        106.989
cc4         1.402932
ccn4        110.517
dih4          0.216
cc5         1.388595
ccc5        103.921
dih5         -0.500
cun6        2.097742
cunc6       132.711
dih6        175.507
ncu7        1.865569
ncun7       158.068
dih7         -5.223
cn8         1.367442
cncu8       121.741
dih8       -143.716
oc9         1.388979
ocn9        109.623
dih9        174.603
co10        1.411903
coc10       117.123
dih10      -178.173
cc11        1.538191
cco11       110.502
dih11      -114.846
clc12       1.788420
clcc12      110.818
dih12        59.684
cc13        1.501146
ccn13       121.191
dih13        -7.121
fc14        1.366095
fcc14       112.032
dih14       -80.287
bn15        1.551774
bnn15       119.559
dih15        -2.462
nb16        1.540386
nbn16       107.457
dih16       -62.155
nn17        1.352556
nnb17       120.282
dih17        51.476
cn18        1.333192
cnn18       105.721
dih18      -174.617
cc19        1.407268
ccn19       111.599
dih19        -0.909
cc20        1.383253
ccc20       103.808
dih20         0.508
cc21        1.492900
ccn21       121.720
dih21       176.167
fc22        1.372310
fcc22       110.617
dih22      -125.713
nb23        1.551870
nbn23       110.574
dih23       -66.446
cn24        1.351257
cnb24       128.201
dih24      -117.499
cc25        1.387103
ccn25       108.549
dih25      -179.014
cc26        1.400321
ccc26       103.872
dih26        -0.077
nc27        1.338034
ncc27       111.054
dih27        -0.116
cc28        1.490640
ccn28       120.496
dih28      -178.397
fc29        1.360313
fcc29       113.514
dih29       -72.050
oc30        1.209467
ocn30       126.719
dih30        -4.188
fc31        1.357005
fcc31       113.021
dih31        -6.244
fc32        1.362608
fcc32       113.241
dih32       116.131
fc33        1.368013
fcc33       111.586
dih33        47.909
fc34        1.358976
fcc34       110.856
dih34       167.463
fc35        1.379201
fcc35       113.727
dih35        39.440
fc36        1.357070
fcc36       110.877
dih36       159.992
clc37       1.804231
clcc37      107.489
dih37       179.705
clc38       1.801506
clcc38      110.574
dih38       -61.468
cn39        3.102723
cncu39      120.584
dih39       -95.986
cc40        1.499319
ccn40       106.860
dih40       106.493
cc41        1.499130
ccn41        92.302
dih41      -133.079
cc42        1.499033
ccn42        91.160
dih42       -14.580
hn43        1.090101
hncu43      122.808
dih43       -88.418
hc44        1.079659
hcc44       127.878
dih44       179.414
hc45        1.080407
hcn45       120.791
dih45        -4.535
hc46        1.078934
hcc46       128.402
dih46       179.445
hc47        1.080064
hcn47       120.482
dih47       179.943
hc48        1.079247
hcc48       127.845
dih48       179.984
hc49        1.080021
hcc49       130.896
dih49      -179.050
hb50        1.197926
hbn50       109.438
dih50         4.777
hc51        1.092218
hco51       111.131
dih51         5.808
hc52        1.093318
hco52       108.483
dih52       127.136
hc53        1.106357
hcc53       111.580
dih53       -78.641
hc54        1.095738
hcc54       111.633
dih54        40.389
hc55        1.096794
hcc55       111.850
dih55       162.122
hc56        1.106239
hcc56       111.252
dih56        78.568
hc57        1.096315
hcc57       111.548
dih57      -161.865
hc58        1.097348
hcc58       111.719
dih58       -40.700
hc59        1.106590
hcc59       111.335
dih59        71.337
hc60        1.094743
hcc60       111.986
dih60      -168.939
hc61        1.097924
hcc61       111.516
dih61       -47.389

-F 0
LANL2DZ
P    1   1.00
      0.2733000              1.0000000
****
-Cu 0
LANL2DZ
****
-Br 0
LANL2DZ
P   1   1.00
      0.0376000              1.0000000
D   1   1.00
      0.4340000              1.0000000
****
-Cl 0
LANL2DZ
P    1   1.00
      0.0467                 1.0
D    1   1.00
      0.6480                 1.0
****
-C -N -H -B -O 0
6-31G(d)
****

-Cu -Br -Cl -F 0
LANL2DZ
































































