%mem=185GB
%nprocshared=36
%chk=I1_f2_Bpin_thf_modre_TS_IRC_f_freq.chk
#p freq b3lyp/genecp scrf=(solvent=thf,pcm) geom=connectivity empiricaldispersion=gd3bj scf=xqc

I1_f2_Bpin_thf_modre_TS_IRC_f_freq

0 1
 C                 -1.02099700    0.17570000    0.70728200
 H                  0.99130600    0.28127500    1.59743200
 I                 -2.04586600   -0.16591000    2.64830800
 C                 -0.97003600   -3.18481400   -1.00860000
 C                 -0.17613300   -2.22828800   -1.97389100
 B                 -0.77630600   -1.07327100   -0.06856300
 O                  0.23675000   -1.15867700   -1.07024400
 O                 -1.46373500   -2.27998400   -0.00099400
 C                 -1.06118400   -1.58061300   -3.04465200
 H                 -0.48104000   -0.82874100   -3.58515300
 H                 -1.42569500   -2.31883900   -3.76476700
 H                 -1.91911700   -1.07483500   -2.59400300
 C                  1.03661300   -2.87704000   -2.62211500
 H                  0.71561100   -3.69810700   -3.27245900
 H                  1.58258900   -2.15466000   -3.23541600
 H                  1.72097700   -3.27687000   -1.87704500
 C                 -2.16313200   -3.87839800   -1.66172200
 H                 -1.83105600   -4.53195400   -2.47643400
 H                 -2.68541700   -4.49017600   -0.92088100
 H                 -2.88028300   -3.15896500   -2.05653200
 C                 -0.09175300   -4.23016400   -0.31367700
 H                 -0.67532200   -4.69896800    0.48449400
 H                  0.23139200   -5.01176000   -1.00887800
 H                  0.79244100   -3.77737700    0.13796900
 C                  2.43087900   -0.81657800    2.57264600
 C                  2.10639300   -0.49479300    4.04693800
 C                  2.65091000    0.86702900    4.48151200
 C                  2.10662700    1.95262100    3.55295000
 C                  2.39692900    1.68824100    2.05740700
 N                  2.02304300    0.29471900    1.65503700
 H                  2.35235100    1.07745000    5.51562900
 H                  1.01497700   -0.49494600    4.16847200
 H                  1.01695200    2.00199300    3.68203900
 H                  2.50201000   -1.29645600    4.68397700
 H                  3.74831300    0.86618600    4.47408000
 H                  2.50395800    2.93872700    3.82607100
 C                  1.62405400   -2.04688600    2.14541600
 H                  1.84309500   -2.30764500    1.10700500
 H                  1.88146300   -2.90788200    2.77154500
 H                  0.54864800   -1.87078200    2.23195600
 C                  3.92736300   -1.14414900    2.41205100
 H                  4.12797800   -2.15406300    2.78735100
 H                  4.20696700   -1.10062900    1.35848200
 H                  4.57621500   -0.46218400    2.96448600
 C                  1.52097600    2.63687900    1.23119800
 H                  1.84848000    3.67286400    1.37505900
 H                  1.57703100    2.39547100    0.16874500
 H                  0.47270600    2.56601700    1.52952700
 C                  3.87082600    1.97603000    1.72368200
 H                  4.09411800    1.66989600    0.69729500
 H                  4.06672300    3.05054700    1.81128600
 H                  4.56864000    1.46218200    2.38637700
 Li                 2.03217900   -0.21782200   -0.47777100
 C                  4.07590200   -2.76768200   -0.76620800
 C                  4.81240300   -0.66126700   -1.54546400
 C                  5.59392300   -2.72871100   -0.63803700
 H                  3.77219000   -3.40153200   -1.60698600
 H                  3.55990900   -3.09979700    0.13591900
 C                  5.95789900   -1.66668700   -1.68376600
 H                  5.04927800    0.12633700   -0.82203600
 H                  4.52605200   -0.19858500   -2.49119400
 H                  5.88599900   -2.40084400    0.36521400
 H                  6.05128500   -3.70252200   -0.83175200
 H                  6.93300700   -1.20370200   -1.51131200
 H                  5.96105300   -2.10798300   -2.68648400
 O                  3.67471400   -1.40312500   -1.03308800
 C                  3.26587900    2.39327500   -1.96523300
 C                  1.69974000    1.02217700   -3.10142900
 C                  3.01409000    2.98602200   -3.35564600
 H                  4.30363200    2.06681000   -1.84565600
 H                  3.02248000    3.08512000   -1.15674500
 C                  2.50367800    1.77785500   -4.15268600
 H                  0.68252600    1.40472600   -2.98238100
 H                  1.65779000   -0.05272400   -3.27590700
 H                  2.24359600    3.76208100   -3.30913100
 H                  3.91772300    3.43261800   -3.77872700
 H                  1.89622300    2.05845400   -5.01751600
 H                  3.34262200    1.16671300   -4.50520700
 O                  2.41189500    1.22855100   -1.85587400
 C                 -1.51560300    3.15649900   -1.52359300
 C                 -2.59187000    3.37014000   -0.40107300
 B                 -1.37939600    1.48061800    0.06881000
 O                 -2.10986500    2.51955100    0.65835800
 O                 -1.05512100    1.81409800   -1.26024600
 C                 -2.05564600    3.20662800   -2.95135600
 H                 -1.23587200    3.05192000   -3.66166300
 H                 -2.80274400    2.42847800   -3.12263800
 H                 -2.50810200    4.18143100   -3.16552700
 C                 -3.97724700    2.84981700   -0.80457100
 H                 -4.61951100    2.82954500    0.08112500
 H                 -4.44844700    3.48501500   -1.56190900
 H                 -3.90993000    1.83116700   -1.19501200
 C                 -2.70505300    4.79809600    0.12362200
 H                 -2.99531400    5.48625300   -0.67827200
 H                 -3.47219800    4.84308800    0.90361400
 H                 -1.76255900    5.14190900    0.55562300
 C                 -0.32631400    4.11307500   -1.39132400
 H                 -0.59815300    5.13224000   -1.68570600
 H                  0.05496500    4.13537900   -0.36917800
 H                  0.47815400    3.76963100   -2.04676700
 C                 -4.90512400   -2.20794900    0.42028000
 C                 -5.54125600   -2.13662000   -1.84085600
 C                 -5.10953400   -0.74091800    0.03510100
 H                 -3.84504100   -2.41645800    0.59928900
 H                 -5.48262200   -2.50718300    1.30239400
 C                 -4.89719600   -0.79519300   -1.48267200
 H                 -6.61733600   -2.01596400   -2.04035200
 H                 -5.08503800   -2.61161200   -2.71744200
 H                 -6.13093300   -0.41497000    0.26637400
 H                 -4.40669100   -0.07966300    0.54597500
 H                 -5.34200800    0.04500000   -2.02356500
 H                 -3.82411400   -0.81687100   -1.69904000
 O                 -5.35830600   -2.98958300   -0.70512600

 1 3 1.0 6 1.0 82 1.0
 2 30 1.0
 3
 4 5 1.0 8 1.0 17 1.0 21 1.0
 5 7 1.0 9 1.0 13 1.0
 6 7 1.0 8 1.0
 7
 8
 9 10 1.0 11 1.0 12 1.0
 10
 11
 12
 13 14 1.0 15 1.0 16 1.0
 14
 15
 16
 17 18 1.0 19 1.0 20 1.0
 18
 19
 20
 21 22 1.0 23 1.0 24 1.0
 22
 23
 24
 25 26 1.0 30 1.0 37 1.0 41 1.0
 26 27 1.0 32 1.0 34 1.0
 27 28 1.0 31 1.0 35 1.0
 28 29 1.0 33 1.0 36 1.0
 29 30 1.0 45 1.0 49 1.0
 30
 31
 32
 33
 34
 35
 36
 37 38 1.0 39 1.0 40 1.0
 38
 39
 40
 41 42 1.0 43 1.0 44 1.0
 42
 43
 44
 45 46 1.0 47 1.0 48 1.0
 46
 47
 48
 49 50 1.0 51 1.0 52 1.0
 50
 51
 52
 53
 54 56 1.0 57 1.0 58 1.0 66 1.0
 55 59 1.0 60 1.0 61 1.0 66 1.0
 56 59 1.0 62 1.0 63 1.0
 57
 58
 59 64 1.0 65 1.0
 60
 61
 62
 63
 64
 65
 66
 67 69 1.0 70 1.0 71 1.0 79 1.0
 68 72 1.0 73 1.0 74 1.0 79 1.0
 69 72 1.0 75 1.0 76 1.0
 70
 71
 72 77 1.0 78 1.0
 73
 74
 75
 76
 77
 78
 79
 80 81 1.0 84 1.0 85 1.0 97 1.0
 81 83 1.0 89 1.0 93 1.0
 82 83 1.0 84 1.0
 83
 84
 85 86 1.0 87 1.0 88 1.0
 86
 87
 88
 89 90 1.0 91 1.0 92 1.0
 90
 91
 92
 93 94 1.0 95 1.0 96 1.0
 94
 95
 96
 97 98 1.0 99 1.0 100 1.0
 98
 99
 100
 101 103 1.0 104 1.0 105 1.0 113 1.0
 102 106 1.0 107 1.0 108 1.0 113 1.0
 103 106 1.0 109 1.0 110 1.0
 104
 105
 106 111 1.0 112 1.0
 107
 108
 109
 110
 111
 112
 113

C H O Li B N 
6-31G(d)
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I
Lanl2dz
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I
Lanl2dz



























