%chk=/scratch/rs00_ts5new2_hou.chk
%nproc=8
%mem=19800MB
#p opt freq b3lyp/6-31g(d) geom=connectivity

Title Card Required

0 1
 C                  3.02364500   -2.91503700    0.44911700
 C                  2.63349800   -2.03213600    1.63739300
 C                  2.76406000   -0.54390900    1.39949300
 C                  3.98084200   -0.13399800    0.58864500
 C                  4.52652000   -3.45116400   -1.49871200
 C                  2.63022800    1.73406800    2.39841900
 C                  1.80645400    2.24378700    3.58406400
 C                  1.82722200    1.05752600    4.55543600
 C                  1.66513300   -0.16053600    3.62359100
 H                  3.70455500   -3.21126000   -2.17804000
 H                  3.07705300   -3.94702600    0.80377600
 H                  2.23551500   -2.88546200   -0.30956200
 H                  1.61872300   -2.27629000    1.95847800
 H                  3.30640100   -2.26502300    2.47412700
 H                  4.81199300   -0.15190700    1.30883800
 H                  3.89412700    0.89536900    0.23779200
 H                  2.17332200   -1.03474500    4.04165400
 H                  2.79375800    1.00118300    5.06952100
 H                  1.03806400    1.07432600    5.30830800
 H                  2.22609000    3.15909300    4.01020900
 H                  0.78006000    2.45885200    3.26565800
 H                  3.70219900    1.91058800    2.55762000
 H                  2.33469600    2.17604500    1.44444600
 C                  4.35995800   -2.54679200   -0.22680400
 C                  5.55658300   -2.80039800    0.71061300
 C                  4.35103300   -1.03074900   -0.63365500
 C                  6.92224700   -2.33965200    0.21448000
 C                  5.72303300   -0.56955700   -1.17908300
 C                  6.90351800   -0.86643000   -0.24286200
 H                  7.64649400   -2.51027600    1.01593400
 H                  5.87688400   -1.06225300   -2.14520800
 H                  6.86483100   -0.21739000    0.64135500
 O                  3.37391900   -0.90031200   -1.66153600
 O                  5.42903000   -3.35071300    1.79176800
 H                  7.21287100   -2.97613500   -0.63259100
 H                  7.84608200   -0.62716300   -0.74819600
 H                  5.66394000    0.50425800   -1.39320400
 H                  5.44950300   -3.17832700   -2.02461200
 C                  4.55062600   -4.92920200   -1.20861700
 C                  3.70813400   -5.81600600   -1.74055800
 H                  3.78123400   -6.87758700   -1.51948600
 H                  2.91659900   -5.51347300   -2.42322600
 H                  5.32576600   -5.28411500   -0.52714300
 C                  0.17756700   -0.58255800    3.54209700
 O                 -0.36856200   -0.90392700    4.59032600
 N                 -0.42658000   -0.60400400    2.32074900
 C                 -3.82147100    2.97482200    3.76334800
 C                 -3.41359900    1.88806800    3.02160100
 C                 -2.87118500    2.05373100    1.71638600
 C                 -2.75441200    3.38310500    1.19356000
 C                 -3.18929000    4.48091600    1.98289200
 C                 -3.71305300    4.28507300    3.24046900
 H                 -4.22881600    2.82454500    4.75946400
 H                 -3.49533400    0.88881600    3.43540400
 C                 -2.45261000    0.94080200    0.91099700
 C                 -2.19902100    3.56592100   -0.09996100
 H                 -3.09775100    5.48393100    1.57225800
 H                 -4.04141900    5.13360000    3.83475500
 C                 -1.75231100    2.49898900   -0.83830700
 C                 -1.88318000    1.17588500   -0.33518500
 H                 -2.10746900    4.57507300   -0.49491000
 H                 -1.29297400    2.64324000   -1.80697000
 C                 -6.51825800   -2.26647300    0.85794600
 C                 -5.53248100   -2.93651500    1.54665300
 C                 -4.25171400   -2.35481900    1.73821600
 C                 -3.98078100   -1.05508400    1.19887000
 C                 -5.02065500   -0.39504000    0.48777800
 C                 -6.25567000   -0.98318100    0.32446700
 H                 -3.43701900   -4.01065600    2.87389600
 H                 -7.49853300   -2.71764800    0.72755700
 H                 -5.72257600   -3.92261400    1.96446200
 C                 -3.23197900   -3.02470200    2.46408700
 C                 -2.69253100   -0.45209600    1.40937100
 H                 -4.83215300    0.58757800    0.07011300
 H                 -7.03452900   -0.45640700   -0.21996500
 C                 -1.73214800   -1.15223300    2.12224000
 C                 -2.00585800   -2.44303700    2.64945500
 H                 -1.23282300   -2.95141600    3.21340900
 N                 -1.36341500    0.04903600   -1.05435100
 C                 -3.07705500   -1.05815000   -2.88088900
 C                 -3.22896100   -2.33985000   -2.34343700
 C                 -4.10984000   -0.45130900   -3.59094600
 C                 -4.43499900   -3.00730100   -2.51646200
 H                 -2.41172600   -2.80297800   -1.80074300
 C                 -5.31508700   -1.13716800   -3.75481300
 H                 -3.96220100    0.53689200   -4.01240100
 C                 -5.49761400   -2.41724000   -3.22133500
 H                 -4.55959600   -4.00163300   -2.09489000
 H                 -6.12340700   -0.66765200   -4.31004100
 C                 -6.80423100   -3.15557300   -3.38646500
 H                 -7.50363000   -2.59934000   -4.01800000
 H                 -6.65068500   -4.14177100   -3.84087300
 H                 -7.28612600   -3.32054700   -2.41459700
 H                  0.10831200   -0.33242400    1.49702400
 H                 -0.43419400   -0.26501900   -0.75309700
 O                 -1.61719700    1.04214600   -3.46535900
 O                 -0.42211200   -1.16343200   -2.99029500
 C                  3.24243700    5.77366500   -3.22516300
 C                  3.26114200    4.42257900   -2.88512100
 C                  2.36879600    3.92322700   -1.92745000
 C                  1.45660600    4.79179300   -1.31333000
 C                  1.44035400    6.14385000   -1.65367800
 C                  2.33249400    6.63679900   -2.60912600
 H                  3.93503300    6.15476200   -3.97103100
 H                  3.95755100    3.73490500   -3.35299300
 H                  0.76603500    4.39370700   -0.57793900
 H                  0.73130400    6.81454100   -1.17500100
 H                  2.31752100    7.69091600   -2.87453200
 C                  2.41290000    2.46563600   -1.57101300
 O                  1.54961300    2.07811000   -0.68511900
 O                  3.26814100    1.73277500   -2.11201700
 H                  3.34595300    0.05984100   -1.94069000
 S                 -1.50617700   -0.21298300   -2.71178900
 N                  2.36648200    0.27052700    2.38933800
 O                  1.61414073   -0.30149457    0.21297671
 H                  1.52407284    1.10164378   -0.42828943
 H                  2.02020073   -0.78850557   -0.54630929

 1 2 1.0 11 1.0 12 1.0 24 1.0
 2 3 1.0 13 1.0 14 1.0
 3 4 1.0 114 1.5 115 1.0
 4 15 1.0 16 1.0 26 1.0
 5 10 1.0 24 1.0 38 1.0 39 1.0
 6 7 1.0 22 1.0 23 1.0 114 1.0
 7 8 1.0 20 1.0 21 1.0
 8 9 1.0 18 1.0 19 1.0
 9 17 1.0 44 1.0 114 1.0
 10
 11
 12
 13
 14
 15
 16
 17
 18
 19
 20
 21
 22
 23
 24 25 1.0 26 1.0
 25 27 1.0 34 2.0
 26 28 1.0 33 1.0
 27 29 1.0 30 1.0 35 1.0
 28 29 1.0 31 1.0 37 1.0
 29 32 1.0 36 1.0
 30
 31
 32
 33 112 1.0
 34
 35
 36
 37
 38
 39 40 2.0 43 1.0
 40 41 1.0 42 1.0
 41
 42
 43
 44 45 2.0 46 1.5
 45
 46 76 1.0 94 1.0
 47 48 2.0 52 1.5 53 1.0
 48 49 1.5 54 1.0
 49 50 1.5 55 1.5
 50 51 1.5 56 1.5
 51 52 2.0 57 1.0
 52 58 1.0
 53
 54
 55 60 1.5 73 1.0
 56 59 2.0 61 1.0
 57
 58
 59 60 1.5 62 1.0
 60 79 1.0
 61
 62
 63 64 2.0 68 1.5 70 1.0
 64 65 1.5 71 1.0
 65 66 1.5 72 1.5
 66 67 1.5 73 1.5
 67 68 2.0 74 1.0
 68 75 1.0
 69 72 1.0
 70
 71
 72 77 2.0
 73 76 2.0
 74
 75
 76 77 1.5
 77 78 1.0
 78
 79 95 1.0 113 1.0
 80 81 1.5 82 1.5 113 1.0
 81 83 1.5 84 1.0
 82 85 1.5 86 1.0
 83 87 1.5 88 1.0
 84
 85 87 1.5 89 1.0
 86
 87 90 1.0
 88
 89
 90 91 1.0 92 1.0 93 1.0
 91
 92
 93
 94
 95
 96 113 2.0
 97 113 2.0
 98 99 1.5 103 1.5 104 1.0
 99 100 1.5 105 1.0
 100 101 1.5 109 1.0
 101 102 1.5 106 1.0
 102 103 1.5 107 1.0
 103 108 1.0
 104
 105
 106
 107
 108
 109 110 1.5 111 2.0
 110 116 1.0
 111
 112
 113
 114
 115 117 1.0
 116
 117

