%mem=500MB %nproc=1 %chk=/work/callan/cisbut/irc341ben.chk # CAS(4,4,nroot=2)/sto-3g IRC=(CalcFC,ReadVector) guess=cards nosymm IOP(5/17=41000200,10/10=700007) Test for Charlotte Start at fc (sa) and follow 341 (one of the two -ve freqs that is out of plane motion of Cs). To see if can find CI. 0 1 C 0.74638700 -0.28000000 -0.56336300 C -0.74638700 0.28000000 -0.56336300 C -1.53888200 -0.05000000 0.52777300 C 1.53888200 0.05000000 0.52777300 H -1.20863400 0.07000000 -1.54354200 H -2.61577700 -0.37000000 0.43723200 H 1.14383300 0.53000000 1.53311200 H -1.14383300 -0.53000000 1.53311200 H 1.20863400 -0.07000000 -1.54354200 H 2.61577700 0.37000000 0.43723200 (5D16.9) 1 0.701164356D+00 0.295778574D-01-0.231511041D-02 0.161540961D-16 0.827791866D-03 -0.701164356D+00-0.295778574D-01-0.231511041D-02 0.151347502D-16-0.827791866D-03 -0.121773605D-01 0.525390437D-02 0.202066489D-02-0.191109485D-17-0.262365354D-02 0.121773605D-01-0.525390437D-02 0.202066489D-02-0.483730343D-18 0.262365354D-02 0.494922906D-02-0.394358043D-04 0.102462361D-03-0.102462361D-03-0.494922906D-02 0.394358043D-04 2 0.701862177D+00 0.212568508D-01 0.359260618D-02 0.978579749D-17 0.539205810D-03 0.701862177D+00 0.212568508D-01-0.359260618D-02-0.525104485D-17 0.539205810D-03 0.106682190D-01-0.499872994D-02-0.188428489D-02 0.927660541D-18 0.269215175D-02 0.106682190D-01-0.499872994D-02 0.188428489D-02 0.348994229D-18 0.269215175D-02 -0.488713286D-02-0.123666262D-04-0.120538339D-03-0.120538339D-03-0.488713286D-02 -0.123666262D-04 3 0.116833510D-01 0.620392374D-02 0.182519698D-02 0.289582885D-16 0.267616116D-02 -0.116833510D-01-0.620392374D-02 0.182519698D-02 0.304983432D-16-0.267616116D-02 0.701490316D+00 0.257515183D-01 0.686801730D-03 0.874503568D-16-0.889851436D-03 -0.701490317D+00-0.257515184D-01 0.686801730D-03 0.853298942D-16 0.889851437D-03 0.203110197D-03-0.485312926D-02 0.491078711D-02-0.491078710D-02-0.203110197D-03 0.485312926D-02 4 -0.101586291D-01-0.568556540D-02-0.203236142D-02-0.363735147D-16-0.271363591D-02 -0.101586291D-01-0.568556540D-02 0.203236142D-02 0.376921863D-16-0.271363591D-02 0.701533511D+00 0.256657012D-01 0.535848863D-03 0.105445531D-15-0.920205026D-03 0.701533511D+00 0.256657012D-01-0.535848862D-03-0.103804008D-15-0.920205025D-03 0.871511925D-04-0.490017959D-02-0.480248931D-02-0.480248931D-02 0.871511923D-04 -0.490017959D-02 5 -0.146302307D+00 0.384842164D+00-0.177344938D-01-0.207801420D-14 0.522395422D-01 -0.146302307D+00 0.384842164D+00 0.177344938D-01 0.269713655D-14 0.522395422D-01 -0.106224843D+00 0.276474292D+00 0.561027277D-01 0.683343853D-14-0.640304228D-01 -0.106224843D+00 0.276474292D+00-0.561027277D-01-0.631047483D-14-0.640304228D-01 0.854869310D-01 0.590500896D-01 0.659225729D-01 0.659225729D-01 0.854869310D-01 0.590500896D-01 6 0.999565404D-01-0.266442900D+00-0.125174016D+00 0.364916864D-14-0.731297821D-01 -0.999565404D-01 0.266442900D+00-0.125174016D+00 0.400094952D-14 0.731297821D-01 -0.143611172D+00 0.387630588D+00 0.298294886D-01 0.954173549D-14-0.651264417D-01 0.143611172D+00-0.387630588D+00 0.298294886D-01 0.891714326D-14 0.651264417D-01 0.788199638D-01 0.111899285D+00-0.987585878D-01 0.987585878D-01-0.788199638D-01 -0.111899285D+00 7 0.887636773D-01-0.268031670D+00 0.136445787D+00-0.727435115D-14 0.142703049D+00 0.887636773D-01-0.268031670D+00-0.136445787D+00 0.721421764D-14 0.142703049D+00 -0.114328624D+00 0.335892261D+00-0.524695505D-01 0.129690125D-13 0.772554902D-01 -0.114328624D+00 0.335892261D+00 0.524695505D-01-0.126635260D-13 0.772554902D-01 -0.138531740D+00 0.150998515D+00 0.159424202D+00 0.159424202D+00-0.138531740D+00 0.150998515D+00 8 -0.988409593D-01 0.307394598D+00 0.124509244D+00 0.971000593D-14-0.946268029D-01 0.988409593D-01-0.307394598D+00 0.124509244D+00 0.980426115D-14 0.946268029D-01 -0.693243082D-01 0.225830234D+00-0.867752663D-01 0.120517792D-13 0.214106203D+00 0.693243082D-01-0.225830234D+00-0.867752663D-01 0.119037944D-13-0.214106203D+00 -0.222264959D+00 0.140621565D+00-0.200742305D+00 0.200742305D+00 0.222264959D+00 -0.140621565D+00 9 -0.100164304D-01 0.320840397D-01-0.208343546D+00-0.283826435D-14 0.213527631D+00 -0.100164304D-01 0.320840397D-01 0.208343546D+00 0.340571859D-14 0.213527631D+00 0.132279951D-01-0.440368488D-01 0.264897524D+00-0.521669868D-15 0.101620235D+00 0.132279951D-01-0.440368488D-01-0.264897524D+00 0.639082327D-15 0.101620235D+00 -0.197704275D+00-0.222950099D+00 0.130881243D+00 0.130881243D+00-0.197704275D+00 -0.222950099D+00 10 0.964984536D-02-0.210207003D-01-0.216457992D+00 0.916266514D-15-0.267905562D+00 0.964984536D-02-0.210207003D-01 0.216457992D+00-0.124057596D-14-0.267905562D+00 0.474702447D-02 0.114427035D-02-0.876039919D-01 0.472288142D-14 0.347247751D+00 0.474702447D-02 0.114427035D-02 0.876039919D-01-0.501189612D-14 0.347247751D+00 0.121153720D+00 0.473083442D-01 0.256965930D+00 0.256965930D+00 0.121153720D+00 0.473083442D-01 11 0.250536758D-01-0.774875454D-01-0.633034101D-03 0.415178633D-14-0.189703705D+00 -0.250536758D-01 0.774875454D-01-0.633034101D-03 0.449051630D-14 0.189703705D+00 -0.109866114D-01 0.305316820D-01 0.386818765D+00-0.391140028D-16 0.496767773D-01 0.109866114D-01-0.305316820D-01 0.386818765D+00-0.279269243D-15-0.496767773D-01 -0.108985075D+00-0.329428488D+00-0.166051033D+00 0.166051033D+00 0.108985075D+00 0.329428488D+00 12 0.113434588D-01-0.570882535D-01 0.199802593D-01-0.105439696D-13 0.322131766D+00 -0.113434588D-01 0.570882535D-01 0.199802593D-01-0.110864210D-13-0.322131766D+00 0.195179573D-01-0.615951156D-01 0.147026505D-01-0.115004056D-14 0.328821606D+00 -0.195179573D-01 0.615951156D-01 0.147026505D-01-0.724743979D-15-0.328821606D+00 0.316598649D+00-0.804798409D-01-0.269941499D+00 0.269941499D+00-0.316598649D+00 0.804798409D-01 13 0.202942887D-01-0.841147615D-01 0.397223100D+00 0.400365826D-14-0.101711991D+00 0.202942887D-01-0.841147615D-01-0.397223100D+00-0.474137935D-14-0.101711991D+00 -0.615267679D-02 0.131659377D-01 0.253299201D+00-0.287549751D-14 0.508499780D-01 -0.615267679D-02 0.131659377D-01-0.253299201D+00 0.273233896D-14 0.508499780D-01 0.237382538D+00-0.270483956D+00 0.189067051D+00 0.189067051D+00 0.237382538D+00 -0.270483956D+00 14 0.156743205D-14-0.700670291D-14-0.576513156D-15 0.535241318D+00 0.102537912D-13 -0.135281451D-14 0.637994786D-14-0.106488396D-14 0.535241318D+00-0.108583762D-13 0.429764533D-14-0.141532057D-13-0.413940829D-16 0.288820013D+00 0.199868294D-15 -0.414705927D-14 0.137333754D-13-0.440590965D-16 0.288820013D+00 0.587187172D-16 0.825280170D-14-0.285637786D-14 0.119669865D-14-0.100978378D-14-0.779380969D-14 0.276132897D-14 15 -0.100800613D-14 0.545428485D-14 0.392313038D-14-0.334296417D+00-0.133532453D-14 -0.941082723D-15 0.536828285D-14-0.403559038D-14 0.334296417D+00-0.168905280D-14 0.556037521D-14-0.234863931D-13 0.300480745D-14 0.572578935D+00-0.503275926D-14 0.529074904D-14-0.224305395D-13-0.317545693D-14-0.572578935D+00-0.538998742D-14 0.225095623D-14 0.117850787D-14 0.334691679D-14 0.356509578D-14 0.192725871D-14 0.951036290D-15 16 0.854200261D-15-0.540084060D-14-0.380018005D-14-0.402007874D+00-0.854403630D-14 -0.967543404D-15 0.618006696D-14-0.403011216D-14-0.402007874D+00 0.908552957D-14 0.544359617D-14-0.305324634D-13 0.354590664D-14 0.665332055D+00-0.648418037D-14 -0.515640647D-14 0.289031877D-13 0.376227604D-14 0.665332055D+00 0.679991593D-14 -0.462050100D-15 0.117287031D-13-0.120183116D-13 0.124785499D-13 0.382564553D-15 -0.112005287D-13 17 -0.704417334D-17 0.365506117D-15 0.115706678D-14 0.730757468D+00 0.144595491D-13 -0.398966653D-15 0.282879363D-14-0.427579797D-15-0.730757468D+00 0.153689995D-13 0.470624122D-14-0.297286545D-13 0.994584206D-15 0.452164303D+00-0.476218155D-14 0.445048583D-14-0.280245213D-13-0.126909676D-14-0.452164303D+00-0.526920459D-14 0.734840288D-14 0.152387455D-13 0.140566361D-13 0.143993506D-13 0.788532036D-14 0.145295303D-13 18 0.674275733D-01-0.419730667D+00-0.169478448D+00-0.825025723D-14 0.456511594D+00 0.674275733D-01-0.419730667D+00 0.169478448D+00 0.827673775D-14 0.456511594D+00 0.127892429D-01-0.908517710D-01 0.309719154D+00-0.446088689D-14 0.245463280D+00 0.127892429D-01-0.908517710D-01-0.309719154D+00 0.436685705D-14 0.245463280D+00 0.728029688D+00 0.385723456D+00-0.316080135D+00-0.316080135D+00 0.728029688D+00 0.385723456D+00 19 -0.401232960D-01 0.335226862D+00 0.544259908D+00-0.232308568D-14 0.801367235D+00 0.401232960D-01-0.335226862D+00 0.544259908D+00-0.279009722D-14-0.801367235D+00 -0.710986134D-01 0.561583218D+00 0.408776838D+00 0.360049103D-14-0.638337188D+00 0.710986134D-01-0.561583218D+00 0.408776838D+00 0.314505942D-14 0.638337188D+00 -0.219194555D+00 0.533415464D-01-0.125504909D+00 0.125504909D+00 0.219194555D+00 -0.533415464D-01 20 -0.233754303D-01 0.147357182D+00 0.161119063D+00 0.390552818D-14-0.486035323D+00 -0.233754303D-01 0.147357182D+00-0.161119063D+00-0.396644000D-14-0.486035323D+00 0.889871827D-03 0.961638185D-02 0.717018171D+00 0.171939220D-14 0.212406633D+00 0.889871827D-03 0.961638185D-02-0.717018171D+00-0.168937478D-14 0.212406633D+00 -0.467175691D+00 0.600550842D+00-0.358935162D+00-0.358935162D+00-0.467175691D+00 0.600550842D+00 21 0.898148513D-01-0.593495840D+00 0.210189765D+00-0.715042796D-14 0.234706399D+00 -0.898148513D-01 0.593495840D+00 0.210189765D+00-0.697905007D-14-0.234706399D+00 -0.941902351D-01 0.630434825D+00-0.364024435D+00 0.124694119D-13 0.345332007D+00 0.941902351D-01-0.630434825D+00-0.364024435D+00 0.123241514D-13-0.345332007D+00 -0.373549841D+00-0.571205316D+00 0.505089361D+00-0.505089361D+00 0.373549841D+00 0.571205316D+00 22 0.904007500D-01-0.532152454D+00 0.596711955D+00 0.670930274D-15-0.172146806D+00 -0.904007500D-01 0.532152454D+00 0.596711955D+00 0.168326612D-14 0.172146806D+00 0.341491817D-01-0.202828146D+00 0.369692055D+00-0.289823868D-14 0.299726642D+00 -0.341491817D-01 0.202828146D+00 0.369692055D+00-0.223977026D-14-0.299726642D+00 0.127250318D+00 0.540725897D+00 0.347675551D+00-0.347675551D+00-0.127250318D+00 -0.540725897D+00 23 0.109812138D+00-0.801350427D+00-0.501893155D+00 0.173515352D-14-0.397073125D+00 0.109812138D+00-0.801350427D+00 0.501893155D+00-0.206724299D-14-0.397073125D+00 -0.727589608D-01 0.528050317D+00 0.334756436D+00 0.286642750D-14-0.752815446D+00 -0.727589608D-01 0.528050317D+00-0.334756436D+00-0.235689998D-14-0.752815446D+00 0.175447183D+00-0.439127066D-02 0.210769834D+00 0.210769834D+00 0.175447183D+00 -0.439127066D-02 24 -0.281164028D-01 0.161470835D+00 0.102739916D+00-0.147710720D-13 0.160772750D+00 -0.281164028D-01 0.161470835D+00-0.102739916D+00 0.151497357D-13 0.160772750D+00 0.152688727D+00-0.971392425D+00 0.752334187D-01-0.191797007D-13-0.312416958D+00 0.152688727D+00-0.971392425D+00-0.752334187D-01 0.184719220D-13-0.312416958D+00 -0.456859813D-02 0.535976146D+00 0.683459869D+00 0.683459869D+00-0.456859813D-02 0.535976146D+00 25 0.144721694D+00-0.904310271D+00-0.676626383D-01 0.340921952D-14 0.179516342D+00 -0.144721694D+00 0.904310271D+00-0.676626383D-01 0.440745454D-14-0.179516342D+00 0.111678874D+00-0.708278261D+00-0.169791669D+00-0.104752304D-13-0.786685360D-01 -0.111678874D+00 0.708278261D+00-0.169791669D+00-0.966695701D-14 0.786685360D-01 -0.648180625D+00 0.193409162D+00-0.518826487D+00 0.518826487D+00 0.648180625D+00 -0.193409162D+00 26 -0.265417494D-01 0.163997452D+00-0.702050610D+00-0.909804986D-15 0.427680600D+00 0.265417494D-01-0.163997452D+00-0.702050610D+00-0.133091834D-14-0.427680600D+00 -0.929981584D-02 0.645756776D-01 0.523352986D+00 0.161544831D-14 0.396153718D+00 0.929981584D-02-0.645756776D-01 0.523352986D+00 0.141997027D-14-0.396153718D+00 -0.430249633D+00 0.380229073D+00 0.458927458D+00-0.458927458D+00 0.430249633D+00 -0.380229073D+00 0.00000 0.10366 0.00000 0.00000 0.10366 0.00000 0.00000 -0.03476 0.00000 0.00000 -0.03476 0.00000 0.00000 -0.56952 0.00000 0.00000 -0.38256 0.00000 0.00000 0.13170 0.00000 0.00000 0.13170 0.00000 0.00000 -0.56952 0.00000 0.00000 -0.38256 0.00000