工事中

! EXAM40. ! CH2 singlet/triplet...minimum energy crossing. ! Ansatz is full valence MCSCF in cc-pVDZ basis, ! 25 AOs and 24 MOs, using spherical harmonics. ! ! It is well known that the ground state of CH2 ! (A.Kalemos, T.H.Dunning, A.Mavridis, J.F.Harrison ! Can.J.Chem. 82, 684-693(2004)) is a triplet, ! but that the singlet state becomes the lowest ! surface at small angles. In this basis, the ! states have their minima at ! r(CH) a(HCH) Energy ! 3-B-1 1.10155 130.9955 -38.9605726 ! 1-A-1 1.13868 99.9417 -38.9415486 ! and we know there is a crossing of these states ! somewhere. Starting between the minima, near ! R=1.11 and angle=115, where ! triplet E= -38.9565003, dE/dZ(C)=+.0259717 ! singlet E= -38.9359506, dE/dZ(C)=-.0411344, ! the seam minimization stops in 13 steps at ! C 0.0 .0000000000 .0977833873 ! H 0.0 -.8659658151 -.6448916937 ! H 0.0 .8659658151 -.6448916937 ! which is R=1.1408, angle=98.77, actually just ! inside the 1-A-1's bond angle. This MEX point ! is the "transition state" for spin-orbit-coupling ! induced inter-system-crossing (ISC) between ! these two surfaces, see N.Matsunaga, S.Koseki, ! M.S.Gordon J.Chem.Phys. 104, 7988-7996(1996). ! Note that the MEX's energy and structure are ! very similar to the singlet state's minimum: ! Energy of First State = -38.941516 ! Energy of Second State = -38.941513 ! Energy Difference = .000003 ! Max Effective Gradient = .000009 ! RMS Effective Gradient = .000005 ! Max Change of X = .000023 ! RMS change of X = .000011 ! PARALLEL GRADIENT (in seam) has RMS=.026456 ! $contrl runtyp=mex ispher=1 nzvar=3 $end $system timlim=2 $end $basis gbasis=ccd $end $guess guess=moread norb=24 $end $zmat izmat(1)=1,1,2, 1,1,3, 2,2,1,3 $end $mex scf1=mcscf mult1=3 nmos1=24 scf2=mcscf mult2=1 nmos2=24 nrdmos=3 $end $det1 stsym=b1 ncore=1 nact=6 nels=6 $end $det2 stsym=a1 ncore=1 nact=6 nels=6 $end $data methylene...cc-pVDZ basis set Cnv 2 Carbon 6.0 Hydrogen 1.0 0.0 0.936 -0.596 $end 3-B-1 state: E(MCSCF)= -38.9565003122 $VEC1 1 1 1.00173154E+00-4.42198856E-04-8.94940723E-03 0.00000000E+00 0.00000000E+00 1 2 1.48805436E-04 0.00000000E+00 0.00000000E+00 8.83965469E-04-3.30671745E-04 1 3 5.47484674E-04-2.16812929E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 1 4-2.39900730E-03 1.14463072E-03 0.00000000E+00-5.27002000E-04-4.94316563E-04 1 5-2.39900730E-03 1.14463072E-03 0.00000000E+00 5.27002000E-04-4.94316563E-04 2 1-2.92306553E-03 4.01526143E-01 3.23102269E-01 0.00000000E+00 0.00000000E+00 2 2-1.00450004E-01 0.00000000E+00 0.00000000E+00-2.01515028E-02-4.20877477E-03 2 3 4.72808067E-03-5.19305909E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 4 2.35813956E-01 4.23668497E-02 0.00000000E+00 2.27708147E-02 1.19379414E-02 2 5 2.35813956E-01 4.23668497E-02 0.00000000E+00-2.27708147E-02 1.19379414E-02 3 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.49743066E-01 3 2 0.00000000E+00 0.00000000E+00 1.74028646E-01 0.00000000E+00 0.00000000E+00 3 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.73770267E-02 3 4-3.18448599E-01-1.27100418E-01 0.00000000E+00-9.71278637E-03-1.33793460E-02 3 5 3.18448599E-01 1.27100418E-01 0.00000000E+00-9.71278637E-03 1.33793460E-02 4 1 6.44837194E-04 1.83121067E-01 3.47207103E-01 0.00000000E+00 0.00000000E+00 4 2 5.76898906E-01 0.00000000E+00 0.00000000E+00 3.70070104E-01 1.20231898E-02 4 3-2.27945046E-02 1.07713148E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 4-1.28805561E-01-6.15559831E-02 0.00000000E+00-1.04736098E-02 8.42403048E-03 4 5-1.28805561E-01-6.15559831E-02 0.00000000E+00 1.04736098E-02 8.42403048E-03 5 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.36274216E-01 0.00000000E+00 5 2 0.00000000E+00 4.92355757E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 5 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.42208626E-03 0.00000000E+00 5 4 0.00000000E+00 0.00000000E+00 1.78252445E-02 0.00000000E+00 0.00000000E+00 5 5 0.00000000E+00 0.00000000E+00 1.78252445E-02 0.00000000E+00 0.00000000E+00 6 1 2.17326092E-01 7.58994973E-01 2.93300707E-01 0.00000000E+00 0.00000000E+00 6 2-5.40853275E-01 0.00000000E+00 0.00000000E+00-2.01660258E-01 3.42856042E-02 6 3-8.16223981E-03-2.61233644E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 6 4-6.90063189E-01-1.91941622E-01 0.00000000E+00 6.11138856E-03-6.03558113E-03 6 5-6.90063189E-01-1.91941622E-01 0.00000000E+00-6.11138856E-03-6.03558113E-03 7 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.49808827E-01 7 2 0.00000000E+00 0.00000000E+00 2.09254635E-01 0.00000000E+00 0.00000000E+00 7 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.57714023E-02 7 4 6.49948287E-01 2.22589744E-01 0.00000000E+00-1.45015829E-02-6.50102783E-03 7 5-6.49948287E-01-2.22589744E-01 0.00000000E+00-1.45015829E-02 6.50102783E-03 8 1-1.20605864E-01-1.63631324E-01 1.79074148E+00 0.00000000E+00 0.00000000E+00 8 2 1.03618900E-01 0.00000000E+00 0.00000000E+00-5.82741892E-01-1.44403028E-01 8 3 1.51951077E-01-7.54804896E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 8 4 4.74134541E-01-1.49921635E+00 0.00000000E+00-1.16021311E-01-3.69323369E-02 8 5 4.74134541E-01-1.49921635E+00 0.00000000E+00 1.16021311E-01-3.69323369E-02 9 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-8.56466162E-02 9 2 0.00000000E+00 0.00000000E+00 1.16214912E+00 0.00000000E+00 0.00000000E+00 9 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.09795997E-01 9 4-4.99668658E-01 1.98584873E+00 0.00000000E+00 9.55893541E-02 8.62915690E-02 9 5 4.99668658E-01-1.98584873E+00 0.00000000E+00 9.55893541E-02-8.62915690E-02 10 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-5.67638439E-01 10 2 0.00000000E+00 0.00000000E+00 2.22084962E+00 0.00000000E+00 0.00000000E+00 10 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.49251231E-02 10 4 4.31134285E-01 1.12212232E+00 0.00000000E+00 9.78004494E-02 3.71169449E-02 10 5-4.31134285E-01-1.12212232E+00 0.00000000E+00 9.78004494E-02-3.71169449E-02 11 1-1.95326809E-02-1.50906436E-01-5.77608415E-01 0.00000000E+00 0.00000000E+00 11 2-8.46612688E-01 0.00000000E+00 0.00000000E+00 1.35144829E+00 1.36376244E-03 11 3 1.87976622E-02-2.01614247E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 11 4 2.79732069E-01 3.01263126E-01 0.00000000E+00 5.29615565E-02 1.30851824E-02 11 5 2.79732069E-01 3.01263126E-01 0.00000000E+00-5.29615565E-02 1.30851824E-02 12 1 0.00000000E+00 0.00000000E+00 0.00000000E+00-9.80631610E-01 0.00000000E+00 12 2 0.00000000E+00 1.09112008E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 12 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-8.35422689E-03 0.00000000E+00 12 4 0.00000000E+00 0.00000000E+00-5.01359833E-02 0.00000000E+00 0.00000000E+00 12 5 0.00000000E+00 0.00000000E+00-5.01359833E-02 0.00000000E+00 0.00000000E+00 13 1-7.47690731E-01-1.63795947E+00 3.39770525E+00 0.00000000E+00 0.00000000E+00 13 2-8.91355128E-02 0.00000000E+00 0.00000000E+00-6.94296261E-01 3.17909783E-02 13 3-9.54128865E-02 6.36219083E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 13 4-3.08527466E-01-1.03739575E+00 0.00000000E+00-3.68894822E-02-1.43051453E-01 13 5-3.08527466E-01-1.03739575E+00 0.00000000E+00 3.68894822E-02-1.43051453E-01 14 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 14 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 14 3 0.00000000E+00 0.00000000E+00 6.31062268E-01 0.00000000E+00 0.00000000E+00 14 4 0.00000000E+00 0.00000000E+00-3.64637518E-01 0.00000000E+00 0.00000000E+00 14 5 0.00000000E+00 0.00000000E+00 3.64637518E-01 0.00000000E+00 0.00000000E+00 15 1-1.85184831E-01-3.95234850E-01 8.46658158E-01 0.00000000E+00 0.00000000E+00 15 2-4.51556342E-02 0.00000000E+00 0.00000000E+00-3.63294627E-01 4.10163373E-01 15 3 3.06432420E-01-7.16595792E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 15 4-1.60085247E-01-2.30871173E-01 0.00000000E+00-1.66423698E-01 2.61096944E-01 15 5-1.60085247E-01-2.30871173E-01 0.00000000E+00 1.66423698E-01 2.61096944E-01 16 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.10491115E-02 0.00000000E+00 16 2 0.00000000E+00 1.10341287E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 16 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.96002261E-01 0.00000000E+00 16 4 0.00000000E+00 0.00000000E+00-2.94541368E-01 0.00000000E+00 0.00000000E+00 16 5 0.00000000E+00 0.00000000E+00-2.94541368E-01 0.00000000E+00 0.00000000E+00 17 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-7.28526237E-02 17 2 0.00000000E+00 0.00000000E+00 7.79933881E-01 0.00000000E+00 0.00000000E+00 17 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.51656899E-01 17 4 3.15661944E-01 2.19566474E-01 0.00000000E+00-4.57396190E-01 5.29348246E-01 17 5-3.15661944E-01-2.19566474E-01 0.00000000E+00-4.57396190E-01-5.29348246E-01 18 1-3.12520250E-01-6.19615370E-01 1.34227810E+00 0.00000000E+00 0.00000000E+00 18 2 2.46053293E-02 0.00000000E+00 0.00000000E+00-6.11052236E-01-9.43129690E-01 18 3 6.87188970E-01 2.55940719E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 18 4-6.28276872E-01-2.15778678E-01 0.00000000E+00 3.68039895E-02 2.47596995E-01 18 5-6.28276872E-01-2.15778678E-01 0.00000000E+00-3.68039895E-02 2.47596995E-01 19 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.62385506E-01 19 2 0.00000000E+00 0.00000000E+00-4.11945516E-01 0.00000000E+00 0.00000000E+00 19 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.85062182E-01 19 4-5.13869102E-01 1.20425698E-01 0.00000000E+00 6.29158536E-02 4.41823579E-01 19 5 5.13869102E-01-1.20425698E-01 0.00000000E+00 6.29158536E-02-4.41823579E-01 20 1 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.89677782E-01 0.00000000E+00 20 2 0.00000000E+00-3.29619402E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 20 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.19159154E-01 0.00000000E+00 20 4 0.00000000E+00 0.00000000E+00 7.73137898E-01 0.00000000E+00 0.00000000E+00 20 5 0.00000000E+00 0.00000000E+00 7.73137898E-01 0.00000000E+00 0.00000000E+00 21 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 21 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 21 3 0.00000000E+00 0.00000000E+00 9.89179462E-01 0.00000000E+00 0.00000000E+00 21 4 0.00000000E+00 0.00000000E+00 7.50171036E-01 0.00000000E+00 0.00000000E+00 21 5 0.00000000E+00 0.00000000E+00-7.50171036E-01 0.00000000E+00 0.00000000E+00 22 1 2.53604901E-02 7.14316915E-02 4.15156701E-01 0.00000000E+00 0.00000000E+00 22 2-2.70581103E-01 0.00000000E+00 0.00000000E+00-4.00505191E-01-7.64506956E-02 22 3-7.96145936E-01 8.72596632E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 22 4-1.41442387E-02-2.32466261E-01 0.00000000E+00-6.30118183E-01 5.74480177E-01 22 5-1.41442387E-02-2.32466261E-01 0.00000000E+00 6.30118183E-01 5.74480177E-01 23 1 2.94790114E-01 7.82226013E-01 1.55338685E+00 0.00000000E+00 0.00000000E+00 23 2-7.43852848E-01 0.00000000E+00 0.00000000E+00-4.13028408E-01-7.52747790E-01 23 3 1.01392626E+00-2.61178472E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 23 4-9.51870581E-01-5.02413892E-01 0.00000000E+00-8.79818326E-01-7.73230853E-01 23 5-9.51870581E-01-5.02413892E-01 0.00000000E+00 8.79818326E-01-7.73230853E-01 24 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.20662638E+00 24 2 0.00000000E+00 0.00000000E+00-1.01468386E+00 0.00000000E+00 0.00000000E+00 24 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.33706726E+00 24 4-1.10453595E+00-6.27660592E-01 0.00000000E+00-1.01738514E+00-5.81603712E-01 24 5 1.10453595E+00 6.27660592E-01 0.00000000E+00-1.01738514E+00 5.81603712E-01 $END 1-A-1 state: E(MCSCF)= -38.9359506088 $VEC2 1 1 1.00168042E+00-2.14223242E-03-9.93982069E-03 0.00000000E+00 0.00000000E+00 1 2-2.75915065E-03 0.00000000E+00 0.00000000E+00 3.80523187E-04-1.19743376E-03 1 3 9.34820843E-04 2.62612917E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 1 4-3.03324187E-03 1.20511904E-03 0.00000000E+00-1.01968408E-03-7.47505378E-04 1 5-3.03324187E-03 1.20511904E-03 0.00000000E+00 1.01968408E-03-7.47505378E-04 2 1-5.82091638E-04 4.01113031E-01 3.22107284E-01 0.00000000E+00 0.00000000E+00 2 2-1.02456210E-01 0.00000000E+00 0.00000000E+00-1.41032710E-02-5.19956612E-03 2 3 1.99425536E-03 3.20531076E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 4 2.41888902E-01 3.84206248E-02 0.00000000E+00 2.45744794E-02 1.14304756E-02 2 5 2.41888902E-01 3.84206248E-02 0.00000000E+00-2.45744794E-02 1.14304756E-02 3 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.58616142E-01 3 2 0.00000000E+00 0.00000000E+00 1.63107571E-01 0.00000000E+00 0.00000000E+00 3 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.43265766E-02 3 4-3.15044618E-01-1.29787217E-01 0.00000000E+00-9.21411060E-03-1.26251857E-02 3 5 3.15044618E-01 1.29787217E-01 0.00000000E+00-9.21411060E-03 1.26251857E-02 4 1-1.03888870E-02 1.49057285E-01 3.95322328E-01 0.00000000E+00 0.00000000E+00 4 2 5.55754249E-01 0.00000000E+00 0.00000000E+00 3.88058399E-01 3.82985733E-02 4 3-2.29966050E-03-3.59989128E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 4-1.24184647E-01-7.74597298E-02 0.00000000E+00-8.22312722E-03 9.41240808E-03 4 5-1.24184647E-01-7.74597298E-02 0.00000000E+00 8.22312722E-03 9.41240808E-03 5 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.00562902E-01 0.00000000E+00 5 2 0.00000000E+00 3.97054531E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 5 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.03974759E-01 0.00000000E+00 5 4 0.00000000E+00 0.00000000E+00 1.65414962E-02 0.00000000E+00 0.00000000E+00 5 5 0.00000000E+00 0.00000000E+00 1.65414962E-02 0.00000000E+00 0.00000000E+00 6 1-1.94856643E-01-6.89362923E-01-2.69636329E-01 0.00000000E+00 0.00000000E+00 6 2 6.91397302E-01 0.00000000E+00 0.00000000E+00-7.56324622E-03 7.29701070E-02 6 3-1.27639562E-02-6.02061508E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 6 4 6.45503114E-01 1.73363525E-01 0.00000000E+00-5.19999377E-03-2.80790987E-02 6 5 6.45503114E-01 1.73363525E-01 0.00000000E+00 5.19999377E-03-2.80790987E-02 7 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.54552058E-01 7 2 0.00000000E+00 0.00000000E+00 1.75526180E-01 0.00000000E+00 0.00000000E+00 7 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-9.06710888E-02 7 4 6.43925532E-01 2.28110132E-01 0.00000000E+00-2.26293251E-02-2.30064671E-02 7 5-6.43925532E-01-2.28110132E-01 0.00000000E+00-2.26293251E-02 2.30064671E-02 8 1-1.21024766E-01-1.47583917E-01 1.89659709E+00 0.00000000E+00 0.00000000E+00 8 2 2.50735435E-01 0.00000000E+00 0.00000000E+00-8.23135446E-01-1.11199168E-01 8 3 1.39851476E-01-2.86523074E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 8 4 4.14255616E-01-1.54208503E+00 0.00000000E+00-1.21171301E-01-4.30697344E-02 8 5 4.14255616E-01-1.54208503E+00 0.00000000E+00 1.21171301E-01-4.30697344E-02 9 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.22647525E-01 9 2 0.00000000E+00 0.00000000E+00 1.21175227E+00 0.00000000E+00 0.00000000E+00 9 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.05271525E-01 9 4-5.05475062E-01 2.01028293E+00 0.00000000E+00 1.01156001E-01 9.29790261E-02 9 5 5.05475062E-01-2.01028293E+00 0.00000000E+00 1.01156001E-01-9.29790261E-02 10 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-5.23180299E-01 10 2 0.00000000E+00 0.00000000E+00 2.18227891E+00 0.00000000E+00 0.00000000E+00 10 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.58650972E-03 10 4 4.52173598E-01 1.07447127E+00 0.00000000E+00 9.40272969E-02 2.75503957E-02 10 5-4.52173598E-01-1.07447127E+00 0.00000000E+00 9.40272969E-02-2.75503957E-02 11 1 4.72794439E-02-3.59273021E-02-7.98797596E-01 0.00000000E+00 0.00000000E+00 11 2-6.99369923E-01 0.00000000E+00 0.00000000E+00 1.30219813E+00-7.05983981E-02 11 3 9.00170290E-02-1.94186309E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 11 4 5.07063246E-01 2.07804234E-01 0.00000000E+00 3.62322965E-03 1.55950306E-02 11 5 5.07063246E-01 2.07804234E-01 0.00000000E+00-3.62322965E-03 1.55950306E-02 12 1 0.00000000E+00 0.00000000E+00 0.00000000E+00-9.22041280E-01 0.00000000E+00 12 2 0.00000000E+00 1.12551622E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 12 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-5.90199045E-02 0.00000000E+00 12 4 0.00000000E+00 0.00000000E+00-3.85968896E-02 0.00000000E+00 0.00000000E+00 12 5 0.00000000E+00 0.00000000E+00-3.85968896E-02 0.00000000E+00 0.00000000E+00 13 1-7.46742471E-01-1.66045867E+00 3.27516224E+00 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