%chk=rs_structure_ts3_trans_scrf.chk %nproc=8 %mem=19800MB #p rm062x/6-31+g(d,p) int=ultrafine scrf=(solvent=cyclohexanone,smd) geom=connectivity Title Card Required 0 1 C 4.50715700 -0.36494100 -0.91954700 C 2.97023000 -0.23911000 -0.80527100 C 2.26930400 -1.45359900 -1.35648500 C 1.81576800 -1.46221400 -2.71080600 C 6.81322400 0.64205300 -0.47815400 C 2.27899000 -2.52758000 0.90590700 C 1.53977900 -3.78048400 1.39761000 C 1.39392000 -4.65188400 0.14164800 C 1.13592200 -3.62888600 -0.96392400 H 6.98967000 0.71204600 -1.55743700 H 4.84717100 -1.29249000 -0.45361100 H 4.78724000 -0.39986200 -1.97610600 H 2.68526900 -0.06754300 0.23409400 H 2.63166100 0.62457000 -1.38319500 H 2.11999900 -0.59755900 -3.29687400 H 1.49344000 -3.97972700 -1.93776200 H 2.31985200 -5.20246200 -0.06304300 H 0.56091100 -5.35278900 0.20863000 H 2.08252300 -4.27664700 2.20720200 H 0.54689300 -3.50947700 1.76912100 H 3.36367900 -2.60136600 1.03282100 H 1.94318900 -1.62295300 1.41702100 C 5.25461000 0.80969500 -0.25559600 C 5.00976000 0.83275800 1.26734400 C 4.90662600 2.14459400 -0.96679800 C 5.16204800 2.15772100 1.99566700 C 4.95616300 3.43958900 -0.16794200 C 4.42024900 3.28534100 1.26079200 H 4.79918900 2.01705200 3.01736900 H 6.00900000 3.76288500 -0.13176000 H 3.34502700 3.07032600 1.23906200 O 4.66149700 2.14343500 -2.15739200 O 4.72529900 -0.19080000 1.86586400 H 6.23360900 2.40421800 2.05643700 H 4.54462200 4.22664100 1.80691200 H 4.40988900 4.19491500 -0.73960900 H 7.32845900 1.49639300 -0.01543100 C 7.39410100 -0.63945900 0.05531600 C 8.03663100 -1.53628100 -0.69430700 H 8.46240900 -2.43863100 -0.26382500 H 8.16768800 -1.39990400 -1.76594800 H 7.28104400 -0.81994200 1.12348200 C -0.38622200 -3.26380800 -1.09209900 O -1.22436300 -3.98530100 -0.55123100 N -0.61140400 -2.16888800 -1.85428300 C -4.34182700 -3.64640000 2.03890500 C -3.75003800 -2.85363200 1.08216700 C -2.71332500 -1.94193100 1.42483700 C -2.28045000 -1.89624700 2.79023000 C -2.91214600 -2.72719100 3.75392000 C -3.92753400 -3.58095300 3.39083000 H -5.12788500 -4.33946500 1.75142300 H -4.05365400 -2.93337400 0.04541100 C -2.10943500 -1.07470500 0.45324300 C -1.21647100 -1.02633300 3.14205600 H -2.57315300 -2.67590900 4.78631700 H -4.40519500 -4.21284700 4.13491100 C -0.60269100 -0.23888800 2.20033500 C -1.06073800 -0.24895800 0.85437900 H -0.87495800 -1.00253900 4.17437200 H 0.22734300 0.40393000 2.46833100 C -6.32022000 0.92263400 -1.84176400 C -5.58947200 0.33753200 -2.85115700 C -4.35747600 -0.31353400 -2.58137600 C -3.86610000 -0.37320900 -1.23510500 C -4.64217600 0.25556100 -0.21990800 C -5.83363200 0.88228300 -0.51469500 H -3.95711500 -0.85668000 -4.64004200 H -7.26435000 1.41438300 -2.06074800 H -5.94597000 0.36513300 -3.87861400 C -3.58659300 -0.90248400 -3.61835300 C -2.61908900 -1.03579000 -0.95734100 H -4.28420800 0.23793900 0.80317900 H -6.40738200 1.34659800 0.28360100 C -1.89070200 -1.60732100 -2.00869800 C -2.39563900 -1.51866800 -3.34045200 H -1.80495500 -1.97285200 -4.13043600 N -0.38016100 0.54305900 -0.11587100 C -1.50508300 3.08502200 0.35972900 C -2.22596400 3.57292400 -0.73380200 C -1.96778300 3.26240700 1.66438500 C -3.42411000 4.24261100 -0.50841500 H -1.84118400 3.44071800 -1.73938100 C -3.17264400 3.93378000 1.86821700 H -1.38639300 2.89608700 2.50304400 C -3.92031500 4.42730600 0.79124400 H -3.98539700 4.62785300 -1.35590400 H -3.53503000 4.07917900 2.88275500 C -5.23932500 5.12697900 1.01430000 H -5.36852300 5.41899400 2.06091900 H -5.32442900 6.02760100 0.39605000 H -6.07776300 4.47104800 0.74626100 H 0.51129100 -1.61570600 -2.43967200 H -0.70603400 0.38171600 -1.06697900 O 0.84791900 2.30506200 1.26717700 O 0.53056400 2.55945200 -1.25293000 H 1.93033100 -2.40104400 -3.25896600 S 0.01213700 2.18137400 0.06497600 N 1.95398600 -2.45460600 -0.54288700 1 2 1.0 11 1.0 12 1.0 23 1.0 2 3 1.0 13 1.0 14 1.0 3 4 1.5 99 1.5 4 15 1.0 97 1.0 5 10 1.0 23 1.0 37 1.0 38 1.0 6 7 1.0 21 1.0 22 1.0 99 1.0 7 8 1.0 19 1.0 20 1.0 8 9 1.0 17 1.0 18 1.0 9 16 1.0 43 1.0 99 1.0 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.0 25 1.0 24 26 1.0 33 2.0 25 27 1.0 32 2.0 26 28 1.0 29 1.0 34 1.0 27 28 1.0 30 1.0 36 1.0 28 31 1.0 35 1.0 29 30 31 32 33 34 35 36 37 38 39 2.0 42 1.0 39 40 1.0 41 1.0 40 41 42 43 44 2.0 45 1.5 44 45 75 1.0 46 47 2.0 51 1.5 52 1.0 47 48 1.5 53 1.0 48 49 1.5 54 1.5 49 50 1.5 55 1.5 50 51 2.0 56 1.0 51 57 1.0 52 53 54 59 1.5 72 1.0 55 58 2.0 60 1.0 56 57 58 59 1.5 61 1.0 59 78 1.0 60 61 62 63 2.0 67 1.5 69 1.0 63 64 1.5 70 1.0 64 65 1.5 71 1.5 65 66 1.5 72 1.5 66 67 2.0 73 1.0 67 74 1.0 68 71 1.0 69 70 71 76 2.0 72 75 1.5 73 74 75 76 1.5 76 77 1.0 77 78 94 1.0 98 1.0 79 80 1.5 81 1.5 98 1.0 80 82 1.5 83 1.0 81 84 1.5 85 1.0 82 86 1.5 87 1.0 83 84 86 1.5 88 1.0 85 86 89 1.0 87 88 89 90 1.0 91 1.0 92 1.0 90 91 92 93 94 95 98 2.0 96 98 2.0 97 98 99