%chk=/scratch/rs000_5_hou.chk %nproc=8 %mem=19800MB #p freq opt=modredundant rb3lyp/6-31g(d) geom=connectivity Title Card Required 0 1 C -4.13339100 -2.24004200 0.12413500 C -4.24663000 -2.17131000 -1.42277000 C -4.11521300 -0.74575500 -1.88830200 C -5.11125330 0.12349717 -1.24700342 C -4.66526600 -1.34164400 2.41781400 C -2.80564800 1.11314500 -2.87040100 C -1.35554100 1.19174600 -3.36560700 C -0.99108800 -0.26202500 -3.70609600 C -1.78264700 -1.11657100 -2.69217600 H -3.61613300 -1.04823600 2.51492600 H -4.38529000 -3.25857400 0.42793100 H -3.09533100 -2.06014200 0.41616800 H -3.49238800 -2.83384300 -1.85113000 H -5.23229700 -2.54281000 -1.71502100 H -6.09285830 -0.33775283 -1.25448842 H -5.10432130 1.15908917 -1.57107442 H -2.10370400 -2.05444100 -3.14662000 H -1.32819700 -0.51728500 -4.71738700 H 0.08283100 -0.45631200 -3.65238900 H -1.26191300 1.85545700 -4.22969500 H -0.70945500 1.58310500 -2.57657700 H -3.53205100 1.28024000 -3.67640600 H -3.00988500 1.82096900 -2.06655000 C -5.02583500 -1.24523100 0.88687800 C -6.51837800 -1.56629300 0.72127900 C -4.71949900 0.23440900 0.45497400 C -7.50962800 -0.54112700 1.26097900 C -5.76567600 1.27734200 0.89191000 C -7.23331200 0.87376700 0.71463100 H -8.51694500 -0.88537800 1.01042700 H -5.56436800 1.46551600 1.95757800 H -7.51639700 0.91656100 -0.34324500 O -3.48923600 0.57974600 0.55387800 O -6.90471700 -2.59510600 0.19087000 H -7.43035100 -0.52343900 2.35710000 H -7.87836000 1.59421300 1.23077300 H -5.54989500 2.22020400 0.37890600 H -5.25203500 -0.59669000 2.97141800 C -4.88224000 -2.69782000 3.03462100 C -3.92318200 -3.42459200 3.61012200 H -4.13110800 -4.39244100 4.05856100 H -2.89222000 -3.07892600 3.65317700 H -5.89929800 -3.09191300 3.00889500 C -0.96087800 -1.55445900 -1.45758000 O -0.68816000 -2.73866000 -1.31854500 N -0.54345400 -0.55467500 -0.62235200 C 2.24282100 -5.38137800 -0.63323200 C 1.97188600 -4.07478700 -0.29580900 C 2.41530600 -2.99745500 -1.11241100 C 3.12530200 -3.31618200 -2.31498000 C 3.38683800 -4.67459300 -2.63686600 C 2.96272300 -5.68992100 -1.81176200 H 1.88942000 -6.18556000 0.00655800 H 1.39522600 -3.85547100 0.59455900 C 2.18514500 -1.62271900 -0.76131700 C 3.53630200 -2.25976000 -3.16750700 H 3.92933700 -4.89500600 -3.55349400 H 3.16867300 -6.72624300 -2.06582600 C 3.27184700 -0.95200500 -2.85288100 C 2.61681600 -0.62307300 -1.63300600 H 4.05132900 -2.50092900 -4.09445900 H 3.56475000 -0.14711100 -3.51520500 C 3.56435000 -1.73642100 4.25535300 C 2.28454800 -1.23137900 4.23312600 C 1.58478500 -1.06498600 3.00872400 C 2.21962400 -1.43259100 1.77618900 C 3.55076400 -1.93171200 1.83679300 C 4.20166400 -2.08356200 3.04156200 H -0.20408200 -0.24111700 3.91089500 H 4.08632700 -1.86624900 5.19971000 H 1.78410200 -0.95210500 5.15752600 C 0.26950200 -0.53184200 2.97614700 C 1.51111200 -1.27532600 0.53200500 H 4.05608800 -2.19792000 0.91595300 H 5.21478100 -2.47668400 3.05811600 C 0.21419700 -0.77279500 0.56558900 C -0.39897900 -0.38727600 1.78858300 H -1.40702100 0.01342200 1.74696200 N 2.36498500 0.75386900 -1.36631300 C 4.76774900 1.49620200 -0.08141800 C 4.57228900 1.95503300 1.22433800 C 5.86742100 0.70186700 -0.40716700 C 5.49229700 1.60801300 2.20799500 H 3.72326700 2.59003500 1.45409400 C 6.77663900 0.36206400 0.59447800 H 6.01721700 0.37545800 -1.43031900 C 6.60436700 0.80442900 1.91194100 H 5.34694100 1.96864600 3.22331300 H 7.63902800 -0.25064500 0.34392300 C 7.58277400 0.42486200 2.99726500 H 7.11741000 -0.25487600 3.72231800 H 8.46438800 -0.07682600 2.58700700 H 7.92296100 1.30551000 3.55451400 H -1.02832000 0.34427500 -0.63724500 H 1.69394900 0.94761200 -0.62598900 O 4.27889100 1.88086600 -2.63868300 O 2.88736500 3.15151600 -0.91130300 C -1.49944100 6.98870800 0.60930000 C -1.95980900 5.67384500 0.59318700 C -1.11677500 4.64153000 0.15494700 C 0.18787200 4.93548900 -0.26372100 C 0.64325000 6.25249300 -0.24463000 C -0.19806800 7.27948800 0.19006900 H -2.15396900 7.78717100 0.94880500 H -2.96686200 5.43589700 0.91756400 H 0.83759800 4.13351900 -0.59574800 H 1.65639000 6.47248700 -0.56917100 H 0.15895800 8.30630700 0.20360500 C -1.58031500 3.22508400 0.12083200 O -0.85731400 2.29883500 -0.25638300 O -2.83297400 3.05524600 0.51761500 H -3.21228987 1.58201563 0.53499860 S 3.58370100 1.93953200 -1.35202400 N -2.96403100 -0.27980000 -2.37809700 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 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 2.0 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 1.5 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 2.0 111 1.5 110 111 112 113 114 L 33 112 111 -1 A