( CALCULATION OF VIBRATION ENERGIES FOR XY3 MOLECULE ) ( NH3, 2007,December ) ( EXAMPLE of j=0 ) PTorder 0 (Max Perturbation order ) KinOrder 4 (Max order in the kinetic energy expansion) PotOrder 8 (Max order in the potential energy expansion) Natoms 4 (Number of atoms) Nmodes 6 (Number of modes = 3*Natoms-6) mem 7.5 gb (ACTIVE SPACE CUTOFFS:) PRIMITIVES Npolyads 14 (how many polyads we calculate) enercut 80000. (energy cut in the primitive matrix for the diagonalization) END CONTRACTION Npolyads 12 (how many polyads in the contracted represent.) enercut 40000. (energy cut in the primitive matrix for the diagonalization) degeneracy 1e-2 (threashold to define degeneracy) sample_points 40 sample_attempts 500 symm_toler 1e-4 coeff_thresh 1e-14 model j=0 END verbose 5 SYMGROUP D3h(M) DIAGONALIZER SYEV gamma 1 4 uplimit 8000. ZPE 2722.096057709419 slow end dstep 0.01 (finite difference element for each mode ) COORDS linear TRANSFORM r-s-delta MOLTYPE XY3 MOLECULE SO3 REFER-CONF NON-RIGID ZMAT S 0 0 0 0 31.97207070 O 1 0 0 0 15.99491463 O 1 2 0 0 15.99491463 O 1 2 3 1 15.99491463 end CHECK_POINT hamiltonian read external read EIGENFUNC read CONTRACT read matelem read extmatelem read END INTENSITY absorption THRESH_INTES 1e-10 THRESH_LINE 1e-10 THRESH_COEFF 1e-11 QSTAT 1000.0 GNS 1.0 0.0 0.0 1.0 0.0 0.0 temperature 300.00 ZPE 2722.096057709419 selection (rules) 1 2 3 1 2 4 factor 0.4 J, 18,19 v 1, lower 0, 30, upper 0, 30 v 2, lower 0, 30, upper 0, 30 v 3, lower 0, 30, upper 0, 30 v 4, lower 0, 30, upper 0, 30 v 5, lower 0, 30, upper 0, 30 v 6, lower 0, 30, upper 0, 30 freq-window -0.001, 4000.0 energy low -0.001, 3000.00, upper -0.00, 12000.0 END (type chi_kin chi_pot) BASIS 0,'JKtau', Jrot 6 1,'numerov','linear', 'morse', range 0, 7, r 8, resc 2.0, points 1000, borders -0.6,1.2 1,'numerov','linear', 'morse', range 0, 7, r 8, resc 2.0, points 1000, borders -0.6,1.2 1,'numerov','linear', 'morse', range 0, 7, r 8, resc 2.0, points 1000, borders -0.6,1.2 2,'harmonic','linear', 'linear', range 0,14, r 2, resc 1.0, points 8000, borders -1.70,1.71 2,'harmonic','linear', 'linear', range 0,14, r 2, resc 1.0, points 8000, borders -1.70,1.72 3,'numerov','linear', 'linear', range 0,14, r 8, resc 1.0, points 4000, borders -35.0, 35.0 deg END EQUILIBRIUM Re 0 1.41732d0 (1.4198199) (1.42038612) Re 0 1.41732d0 Re 0 1.41732d0 alphae 0 120.000000 deg alphae 0 120.000000 deg alphae 0 120.000000 deg taue 0 0.00000000000 end SPECPARAM beta 0 2.40000000 beta 0 2.40000000 beta 0 2.40000000 END POTEN NPARAM 304 POT_TYPE poten_xy3_morbid_10 COEFF list (powers or list) ve 1 0.00 fa1 1 289898.37183465 fa2 9 361758.50912820 fa3 8 1852964.44179351 fa4 7 -14074497.15377638 fa5 6 89087972.41152680 fa6 0 0.00000000 fa7 0 0.00000000 fa8 1 0.00000000 f1a1 9 -129525.60114785 f2a1 9 -69865.42990027 f3a1 8 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0.00000000 f0a1255 3 7292.57729418 f1a1255 2 43605.15219451 f2a1255 1 1160885.75638670 f0a1444 3 -1687.73902374 f1a1444 0 0.00000000 f2a1444 0 0.00000000 f0a1455 3 -13864.55751198 f1a1455 2 -182709.14143531 f2a1455 1 -268527.25992631 f0a4444 3 5911.29458037 f1a4444 2 154566.85633390 f2a4444 1 -204873.51690657 f0a44444 2 -6102.95583269 f1a44444 0 0.00000000 f2a44444 0 0.00000000 f0a33455 2 -5980.98652292 f1a33455 0 0.00000000 f2a33455 0 0.00000000 f0a33445 2 -1705.98267043 f1a33445 1 143727.93067717 f2a33445 0 0.00000000 f0a33345 2 3005.42443692 f1a33345 1 -5151.06166445 f2a33345 0 0.00000000 f0a33344 2 -2158.89406339 f1a33344 1 -44901.81280219 f2a33344 0 0.00000000 f0a33334 2 -517.44258094 f1a33334 1 16516.26126529 f2a33334 0 0.00000000 f0a33333 2 1248.03730005 f1a33333 1 -30387.11961561 f2a33333 0 0.00000000 f0a25555 2 -4240.40140394 f1a25555 0 0.00000000 f2a25555 0 0.00000000 f0a24455 2 -6775.59878924 f1a24455 1 39006.53880279 f2a24455 0 0.00000000 f0a24445 0 0.00000000 f1a24445 0 0.00000000 f2a24445 0 0.00000000 f0a23333 2 -265.44832572 f1a23333 1 -15129.40304586 f2a23333 0 0.00000000 f0a13455 2 9377.48772964 f1a13455 1 86175.96495699 f2a13455 0 0.00000000 f0a13445 2 -4657.89814941 f1a13445 0 0.00000000 f2a13445 0 0.00000000 f0a13345 2 -2990.50765443 f1a13345 0 0.00000000 f2a13345 0 0.00000000 f0a12355 2 -211.66685467 f1a12355 0 0.00000000 f2a12355 0 0.00000000 f0a11334 0 0.00000000 f1a11334 1 18554.04776435 f2a11334 0 0.00000000 f0a11333 2 57.55398506 f1a11333 1 14449.66206825 f2a11333 0 0.00000000 f0a11255 2 2079.55729486 f1a11255 1 -6315.77017115 f2a11255 0 0.00000000 f0a11245 3 2129.21599540 f1a11245 0 0.00000000 f2a11245 0 0.00000000 f0a11234 2 204.65018850 f1a11234 0 0.00000000 f2a11234 0 0.00000000 f0a11233 2 362.01809428 f1a11233 0 0.00000000 f2a11233 0 0.00000000 f0a11135 2 164.49477760 f1a11135 0 0.00000000 f2a11135 0 0.00000000 f0a11134 2 -637.77245189 f1a11134 0 0.00000000 f2a11134 0 0.00000000 f0a11123 2 346.98503689 f1a11123 0 0.00000000 f2a11123 0 0.00000000 f0a555555 1 -750.28448174 f1a555555 0 0.00000000 f2a555555 0 0.00000000 f0a444444 0 0.00000000 f1a444444 0 0.00000000 f2a444444 0 0.00000000 f0a335555 1 781.11221405 f1a335555 0 0.00000000 f2a335555 0 0.00000000 f0a334455 0 0.00000000 f1a334455 0 0.00000000 f2a334455 0 0.00000000 f0a334445 1 5628.25083120 f1a334445 0 0.00000000 f2a334445 0 0.00000000 f0a333555 1 -515.01074042 f1a333555 0 0.00000000 f2a333555 0 0.00000000 f0a333333 1 668.18917205 f1a333333 0 0.00000000 f2a333333 0 0.00000000 f0a244555 0 0.00000000 f1a244555 0 0.00000000 f2a244555 0 0.00000000 f0a244455 1 2757.34461272 f1a244455 0 0.00000000 f2a244455 0 0.00000000 f0a233445 0 0.00000000 f1a233445 0 0.00000000 f2a233445 0 0.00000000 f0a233444 1 -2695.35050748 f1a233444 0 0.00000000 f2a233444 0 0.00000000 f0a233345 0 0.00000000 f1a233345 0 0.00000000 f2a233345 0 0.00000000 f0a233344 1 888.42050657 f1a233344 0 0.00000000 f2a233344 0 0.00000000 f0a233335 1 556.44719726 f1a233335 0 0.00000000 f2a233335 0 0.00000000 f0a223355 1 3688.52166000 f1a223355 0 0.00000000 f2a223355 0 0.00000000 f0a222335 1 -606.10319820 f1a222335 0 0.00000000 f2a222335 0 0.00000000 f0a222334 1 -311.15179850 f1a222334 0 0.00000000 f2a222334 0 0.00000000 f0a222333 1 214.04877195 f1a222333 0 0.00000000 f2a222333 0 0.00000000 f0a222255 0 0.00000000 f1a222255 0 0.00000000 f2a222255 0 0.00000000 f0a222245 1 -1705.55904048 f1a222245 0 0.00000000 f2a222245 0 0.00000000 f0a222233 1 106.72780016 f1a222233 0 0.00000000 f2a222233 0 0.00000000 f0a222224 1 -401.64895393 f1a222224 0 0.00000000 f2a222224 0 0.00000000 f0a145555 0 0.00000000 f1a145555 0 0.00000000 f2a145555 0 0.00000000 f0a134444 0 0.00000000 f1a134444 0 0.00000000 f2a134444 0 0.00000000 f0a133444 0 0.00000000 f1a133444 0 0.00000000 f2a133444 0 0.00000000 f0a133345 1 -315.70223814 f1a133345 0 0.00000000 f2a133345 0 0.00000000 f0a133334 0 0.00000000 f1a133334 0 0.00000000 f2a133334 0 0.00000000 f0a133333 0 0.00000000 f1a133333 0 0.00000000 f2a133333 0 0.00000000 f0a124555 1 20999.14713445 f1a124555 0 0.00000000 f2a124555 0 0.00000000 f0a124455 1 16356.15192539 f1a124455 0 0.00000000 f2a124455 0 0.00000000 f0a123455 0 0.00000000 f1a123455 0 0.00000000 f2a123455 0 0.00000000 f0a123345 1 1298.32495740 f1a123345 0 0.00000000 f2a123345 0 0.00000000 f0a113555 1 -1714.78877402 f1a113555 0 0.00000000 f2a113555 0 0.00000000 f0a113345 0 0.00000000 f1a113345 0 0.00000000 f2a113345 0 0.00000000 f0a112355 0 0.00000000 f1a112355 0 0.00000000 f2a112355 0 0.00000000 f0a112335 1 -241.25211491 f1a112335 0 0.00000000 f2a112335 0 0.00000000 f0a112233 0 0.00000000 f1a112233 0 0.00000000 f2a112233 0 0.00000000 f0a111444 1 2046.42418355 f1a111444 0 0.00000000 f2a111444 0 0.00000000 f0a111234 0 0.00000000 f1a111234 0 0.00000000 f2a111234 0 0.00000000 f0a111233 0 0.00000000 f1a111233 0 0.00000000 f2a111233 0 0.00000000 f0a111123 1 -169.34760205 f1a111123 0 0.00000000 f2a111123 0 0.00000000 END DIPOLE rank 3 NPARAM 264 0 0 DMS_TYPE XY3_SYMMB coeff list coords linear linear linear linear linear linear order 6 6 6 dstep 0.005 parameters charge 0 0.00000000 nparamA 1 112.00000000 RhoE 0 90.00000000 RE14 0 1.43000000 beta 0 1.00000000 d0 5 -5.32568513 f1a 4 5.02911372 f2a 3 -12.91326915 f3a 2 15.04206619 f4a 0 0.00000000 f5a 0 0.00000000 f6a 0 0.00000000 f7a 0 0.00000000 f1a 8 2.01668377 f1a1 7 -7.67571342 f2a1 6 9.84090245 f3a1 0 0.00000000 f4a1 0 0.00000000 f5a1 0 0.00000000 f6a1 0 0.00000000 f0a11 8 -0.16837884 f1a11 7 18.88243459 f2a11 6 -99.22855311 f3a11 0 0.00000000 f4a11 0 0.00000000 f0a12 7 -1.03804064 f1a12 6 -16.41983369 f2a12 5 83.39116590 f3a12 0 0.00000000 f4a12 0 0.00000000 f0a14 6 0.81057413 f1a14 5 1.80756963 f2a14 0 0.00000000 f3a14 0 0.00000000 f4a14 0 0.00000000 f0a44 5 1.42209631 f1a44 4 -0.88870245 f2a44 0 0.00000000 f3a44 0 0.00000000 f4a44 0 0.00000000 f0a111 4 0.42912501 f1a111 0 0.00000000 f2a111 0 0.00000000 f3a111 0 0.00000000 f0a112 4 -1.29421761 f1a112 3 20.34532996 f2a112 0 0.00000000 f3a112 0 0.00000000 f0a114 3 1.46671235 f1a114 0 0.00000000 f2a114 0 0.00000000 f3a114 0 0.00000000 f0a123 4 3.63918887 f1a123 0 0.00000000 f2a123 0 0.00000000 f3a123 0 0.00000000 f0a124 4 0.06611834 f1a124 0 0.00000000 f2a124 0 0.00000000 f3a124 0 0.00000000 f0a144 4 -0.11277672 f1a144 3 6.21086819 f2a144 0 0.00000000 f3a144 0 0.00000000 f0a155 5 -0.52464428 f1a155 4 -10.29326032 f2a155 0 0.00000000 f3a155 0 0.00000000 f0a455 5 -1.04840994 f1a455 4 -12.32127417 f2a455 0 0.00000000 f3a455 0 0.00000000 f0a1111 4 -2.65832742 f1a1111 2 -27.33746865 f2a1111 0 0.00000000 f0a1112 4 4.32854999 f1a1112 3 41.52611314 f2a1112 0 0.00000000 f0a1114 5 1.99292347 f1a1114 1 -77.80342290 f2a1114 0 0.00000000 f0a1122 5 4.01396051 f1a1122 1 -106.52076366 f2a1122 0 0.00000000 f0a1123 4 -3.86140611 f1a1123 0 0.00000000 f2a1123 0 0.00000000 f0a1124 2 -0.89180786 f1a1124 0 0.00000000 f2a1124 0 0.00000000 f0a1125 3 -1.61345515 f1a1125 0 0.00000000 f2a1125 0 0.00000000 f0a1144 3 1.51056970 f1a1144 0 0.00000000 f2a1144 0 0.00000000 f0a1155 3 -0.70231328 f1a1155 2 37.47592609 f2a1155 0 0.00000000 f0a1244 3 -0.72346616 f1a1244 0 0.00000000 f2a1244 0 0.00000000 f0a1255 3 -0.53883735 f1a1255 0 0.00000000 f2a1255 0 0.00000000 f0a1444 4 0.38941735 f1a1444 3 -16.00996762 f2a1444 0 0.00000000 f0a1455 3 0.38590977 f1a1455 0 0.00000000 f2a1455 0 0.00000000 f0a4444 4 -0.23848916 f1a4444 3 8.39254864 f2a4444 0 0.00000000 nparam 1 149.00000000 RhoE 0 90.00000000 RE14 0 1.43000000 beta 0 1.00000000 F0A1 7 -4.89597737 F1A1 6 32.77323697 F2A1 5 -88.14678786 F3A1 4 713.88375455 F4A1 0 0.00000000 F0A4 7 -2.90885207 F1A4 6 -0.82707597 F2A4 5 10.02284602 F3A4 0 0.00000000 F4A4 0 0.00000000 F0A11 6 3.61847931 F1A11 5 39.48511457 F2A11 0 0.00000000 F3A11 0 0.00000000 F0A12 6 0.66444050 F1A12 5 -19.03956312 F2A12 0 0.00000000 F3A12 0 0.00000000 F0A14 6 1.27354732 F1A14 5 11.21502412 F2A14 0 0.00000000 F3A14 0 0.00000000 F0A24 6 0.63863635 F1A24 5 5.44794722 F2A24 0 0.00000000 F3A24 0 0.00000000 F0A44 6 0.37792477 F1A44 5 -0.60910474 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