mem, 370 gb ( CALCULATION OF VIBRATION ENERGIES FOR XY3 MOLECULE ) ( NH3, 2007,December ) ( EXAMPLE of j=0 ) PTorder 0 (Max Perturbation order ) KinOrder 6 (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) (ACTIVE SPACE CUTOFFS:) PRIMITIVES Npolyads 32 (how many polyads we calculate) enercut 80000. (energy cut in the primitive matrix for the diagonalization) END CONTRACTION Npolyads 32 (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 50 sample_attempts 500 symm_toler 1e-4 coeff_thresh 1e-22 model j=0 END verbose 3 SYMGROUP D3h(M) DIAGONALIZER SYEV enermax 20000 gamma 1 3 4 6 end dstep 0.01 (finite difference element for each mode ) COORDS linear (type of the internal coordinates: linear or local) TRANSFORM r-s-delta ( xi(chi): normal, linear, r-s-delta, r-s-rho, r-alpha-tau, see molecule.f90) MOLTYPE XY3 (Identifying type of the Molecule (e.g. XY3)) MOLECULE SO3 (Identifying the Molecule, e.g. PH3, BiH3 - optional) REFER-CONF NON-RIGID (Reference configuarion: RIGID or NON-RIGID) ZMAT C 0 0 0 0 12.0000000 H 1 0 0 0 1.00782505 H 1 2 0 0 1.00782505 H 1 2 3 1 1.00782505 end CHECK_POINT HAMILTONIAN read ascii potential read kinetic read basis_set read external none CONTRACT read matelem read extmatelem none EIGENFUNC save END (type chi_kin chi_pot) BASIS 0,'JKtau', Jrot 1 1,'numerov', 'linear', 'morse', range 0, 8, r 8, resc 4.0, points 1000, borders -0.6,1.2 1,'numerov', 'linear', 'morse', range 0, 8, r 8, resc 4.0, points 1000, borders -0.6,1.2 1,'numerov', 'linear', 'morse', range 0, 8, r 8, resc 4.0, points 1000, borders -0.6,1.2 2,'harmonic','linear', 'linear', range 0,32, r 2, resc 2.0, points 8000, borders -1.70,1.71 2,'harmonic','linear', 'linear', range 0,32, r 2, resc 2.0, points 8000, borders -1.70,1.72 3,'numerov', 'linear', 'linear', range 0,32, r 8, resc 1.0, points 2000, borders -35.0, 35.0 deg END EQUILIBRIUM Re 0 1.0762975041 (1.07736927) Re 0 1.0762975041 (1.07736927) Re 0 1.0762975041 (1.07736927) 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 (xxxx) COEFF list (powers or list) ve 9 0.00 ( -10.29407904) fa1 9 22184.08425472 fa2 9 441482.66434967 fa3 8 -1592706.22250405 fa4 7 6858658.01369594 fa5 6 -20610631.45585518 fa6 5 30349415.14072747 fa7 0 0.00000000 f1a0 0 0.00000000 f1a1 9 -24442.65205538 f2a1 9 112335.60437391 f3a1 8 -864197.61308251 f4a1 7 3890700.30284577 f5a1 2 -7874034.17291871 f6a1 0 0.00000000 f11 9 25320.01700137 f1a11 8 -16823.55014739 f2a11 7 95388.23987115 f3a11 6 -687894.16308320 f4a11 5 1814506.36967422 f0a12 9 -27.06616722 f1a12 8 1391.83550392 f2a12 7 30246.99834657 f3a12 6 -164132.88392232 f4a12 5 444374.38462822 f0a14 9 -2273.49727646 f1a14 8 -7855.14067870 f2a14 7 -87025.36980809 f3a14 6 558977.81631537 f4a14 5 -1651981.71401074 f0a44 9 10551.96701315 f1a44 8 61286.03224679 f2a44 7 -167167.56149157 f3a44 6 598215.74984593 f4a44 5 -1591767.73820844 f0a111 7 5161.08949797 f1a111 6 -9208.73029015 f2a111 5 52153.28543665 f3a111 4 -274093.57380778 f0a112 7 82.85089346 f1a112 6 1321.14508730 f2a112 5 1638.94265790 f3a112 0 0.00000000 f0a114 7 -1589.57056807 f1a114 6 -905.82155421 f2a114 5 -112902.31452740 f3a114 4 396380.01380434 f0a123 7 -70.32478891 f1a123 6 221.70510975 f2a123 5 26596.12541727 f3a123 4 -81746.20326442 f0a124 7 848.73568454 f1a124 6 3409.14733853 f2a124 5 7532.64521725 f3a124 4 -44801.06381051 f0a144 7 -780.09537343 f1a144 6 -6584.12740778 f2a144 5 22258.70371253 f3a144 4 -244296.18442321 f0a155 7 -1732.21338089 f1a155 6 -3706.42567755 f2a155 5 5353.38768507 f3a155 4 60756.97717553 f0a455 7 4864.84058028 f1a455 6 -23092.88954768 f2a455 5 48811.29645479 f3a455 4 520758.70305909 f0a1111 5 3721.82994709 f1a1111 4 -8490.97221714 f2a1111 3 42366.87364952 f0a1112 5 -55.92141566 f1a1112 4 1045.94567555 f2a1112 3 -5786.13450091 f0a1114 5 -818.42927729 f1a1114 4 3765.61230895 f2a1114 3 -85010.41292161 f1122 5 -17.76275577 f1a1122 4 2027.04818274 f2a1122 0 0.00000000 f0a1123 5 -122.55432769 f1a1123 4 1097.95579020 f2a1123 0 0.00000000 f0a1124 5 306.59755968 f1a1124 4 1996.33425287 f2a1124 3 -3401.36012698 f0a1125 5 629.81092302 f1a1125 4 5463.59945214 f2a1125 3 -10946.50829323 f0a1144 5 -632.30264380 f1a1144 4 -5563.45584413 f2a1144 0 0.00000000 f0a1155 5 -1359.10131414 f1a1155 4 -6958.99194205 f2a1155 3 20492.59278304 f0a1244 5 193.95736431 f1a1244 4 2644.98154079 f2a1244 3 -15991.92077153 f0a1255 5 784.81189958 f1a1255 0 0.00000000 f2a1255 3 15360.42358199 f0a1444 5 -232.94071742 f1a1444 4 -1388.65037495 f2a1444 3 -45176.16628273 f0a1455 5 -1015.14230429 f1a1455 4 -1108.22374058 f2a1455 3 9069.33500068 f0a4444 5 -225.42456707 f1a4444 4 8833.75939420 f2a4444 3 -71958.90652986 f0a44444 4 -724.05874829 f1a44444 3 13529.70645656 f2a44444 2 -87846.29041661 f0a33455 0 0.00000000 f1a33455 3 -15585.58889535 f2a33455 2 127298.80735564 f0a33445 4 884.06373260 f1a33445 3 -7276.09764052 f2a33445 2 49719.73166091 f0a33345 4 1224.39773979 f1a33345 3 1580.41759614 f2a33345 2 -24319.09791757 f0a33344 4 -985.04151398 f1a33344 3 -16501.18653076 f2a33344 2 77077.03184724 f0a33334 4 323.97974322 f1a33334 3 662.55036043 f2a33334 2 10883.20968514 f0a33333 4 3020.67266030 f1a33333 3 -4577.94603374 f2a33333 2 9647.70521256 f0a25555 4 147.01699727 f1a25555 3 -2093.77906064 f2a25555 2 -11133.37556225 f0a24455 4 500.99750613 f1a24455 3 -3334.67960010 f2a24455 2 29368.79831828 f0a24445 0 0.00000000 f1a24445 3 9859.97696587 f2a24445 2 16183.53390944 f0a23333 4 -90.27847004 f1a23333 3 -825.04966728 f2a23333 2 12738.42959011 f0a13455 4 -140.30511288 f1a13455 3 26710.88597935 f2a13455 2 -177339.22630600 f0a13445 4 -292.58312461 f1a13445 3 -3684.54685501 f2a13445 2 47477.06393605 f0a13345 4 -668.78922266 f1a13345 3 7091.36612209 f2a13345 2 -83511.93003258 f0a12355 4 -574.85945884 f1a12355 3 32056.82475255 f2a12355 2 -229482.20548917 f0a11334 4 282.84670455 f1a11334 3 2994.17494761 f2a11334 2 -11945.68114973 f0a11333 4 -25.66165632 f1a11333 0 0.00000000 f2a11333 2 8109.71099042 f0a11255 4 555.17138656 f1a11255 3 -4805.59805261 f2a11255 2 71899.20763121 f0a11245 4 525.26863246 f1a11245 3 -7615.57803270 f2a11245 2 47985.17521383 f0a11234 4 330.11849992 f1a11234 3 -16046.17588948 f2a11234 2 117803.18190100 f0a11233 4 -83.90987867 f1a11233 3 332.71873004 f2a11233 0 0.00000000 f0a11135 4 -193.71966336 f1a11135 3 -5590.90555264 f2a11135 2 19098.83297896 f0a11134 4 47.86278118 f1a11134 3 5255.59130358 f2a11134 2 -55150.62707640 f0a11123 4 -155.03127480 f1a11123 3 4778.37316654 f2a11123 2 -42391.32277215 f0a555555 3 -537.84767818 f1a555555 2 11183.66604045 f2a555555 1 -78754.47235802 f0a444444 3 -624.71359842 f1a444444 2 12900.13484611 f2a444444 1 -64391.89158998 f0a335555 3 791.95973872 f1a335555 2 -12293.47783681 f2a335555 1 58309.32177138 f0a334455 3 -699.38192906 f1a334455 2 11438.33824120 f2a334455 1 82302.80694087 f0a334445 3 2169.84511995 f1a334445 2 -38385.81799410 f2a334445 1 54126.51789353 f0a333555 3 534.43752432 f1a333555 0 0.00000000 f2a333555 0 0.00000000 f0a333333 3 2283.57103782 f1a333333 2 10295.91449782 f2a333333 1 -108821.25330412 f0a244555 3 3587.47787771 f1a244555 2 -69788.45720975 f2a244555 1 317717.24307343 f0a244455 3 3374.69290649 f1a244455 2 -58441.04264649 f2a244455 1 277640.79881930 f0a233445 3 404.86296969 f1a233445 2 17800.54859375 f2a233445 1 -219470.17521767 f0a233444 0 0.00000000 f1a233444 2 -23654.58079356 f2a233444 1 205479.54044390 f0a233345 3 -706.14565560 f1a233345 2 43468.08608346 f2a233345 1 -499819.52314613 f0a233344 3 384.00923137 f1a233344 2 -12371.26302575 f2a233344 1 148211.04696885 f0a233335 3 67.49495391 f1a233335 2 -3318.84725096 f2a233335 1 44682.11218226 f0a223355 3 -1204.50102042 f1a223355 2 87346.28013323 f2a223355 1 -783651.88689663 f0a222335 3 536.00692880 f1a222335 2 -39868.93626678 f2a222335 1 391497.65515812 f0a222334 3 -267.69498489 f1a222334 2 -8749.19654555 f2a222334 1 46701.92811654 f0a222333 3 27.43167106 f1a222333 2 -7182.94512282 f2a222333 1 80374.51461168 f0a222255 3 -228.85400104 f1a222255 2 -15092.72943268 f2a222255 1 93314.87811276 f0a222245 3 -1772.44889685 f1a222245 2 18591.02173111 f2a222245 1 -205002.32368562 f0a222233 0 0.00000000 f1a222233 2 2420.27358059 f2a222233 1 -52166.14914947 f0a222224 3 309.34051838 f1a222224 2 4110.82272179 f2a222224 1 -24375.15568707 f0a145555 3 2631.99414146 f1a145555 2 -52461.77208571 f2a145555 1 208434.32349049 f0a134444 3 130.84712406 f1a134444 2 -7170.98463535 f2a134444 0 0.00000000 f0a133444 3 752.11091443 f1a133444 2 -52064.33825027 f2a133444 1 477246.21985071 f0a133345 3 -393.60469027 f1a133345 2 10617.49508050 f2a133345 1 -171560.24610296 f0a133334 3 148.83947464 f1a133334 2 -3361.97682784 f2a133334 1 57703.65118609 f0a133333 3 -161.12180171 f1a133333 2 -917.25388024 f2a133333 1 9856.92963301 f0a124555 0 0.00000000 f1a124555 2 -26458.03304058 f2a124555 1 379591.56985162 f0a124455 0 0.00000000 f1a124455 2 -48158.56087787 f2a124455 1 471794.92955559 f0a123455 3 6214.54830155 f1a123455 2 -293164.89389907 f2a123455 1 2500108.29604115 f0a123345 3 934.30651063 f1a123345 2 -49835.84473172 f2a123345 1 532602.31290277 f0a113555 3 -522.44087734 f1a113555 2 1927.42375471 f2a113555 0 0.00000000 f0a113345 3 -1764.83659403 f1a113345 2 96577.13753333 f2a113345 1 -861603.20506021 f0a112355 3 -978.86492770 f1a112355 2 64990.72230724 f2a112355 1 -637605.77432628 f0a112335 3 -214.13910546 f1a112335 2 21085.63111992 f2a112335 1 -217100.50472494 f0a112233 0 0.00000000 f1a112233 2 -4960.69947737 f2a112233 0 0.00000000 f0a111444 3 -340.81012786 f1a111444 2 6332.39618317 f2a111444 1 -91294.18312731 f0a111234 3 520.56755691 f1a111234 2 -35264.03312021 f2a111234 1 317179.63605710 f0a111233 0 0.00000000 f1a111233 2 -665.41509958 f2a111233 0 0.00000000 f0a111123 4 -72.70314657 f1a111123 2 5006.04922089 f2a111123 1 -53593.68202793 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 1.07900000 beta 0 1.00000000 d0 4 2.18512065 f1a 8 -9.97445018 f2a 8 59.84777913 f3a 7 -273.12250383 f4a 6 788.10633904 f5a 5 -988.13541341 f6a 0 0.00000000 f7a 0 0.00000000 f1a 8 -0.10904524 f1a1 7 -0.42190457 f2a1 6 19.50066415 f3a1 5 -151.26596707 f4a1 4 463.49272220 f5a1 3 -471.09268331 f6a1 0 0.00000000 f0a11 8 -0.24354346 f1a11 7 -7.97072547 f2a11 6 61.21856537 f3a11 5 -172.40909681 f4a11 0 0.00000000 f0a12 7 0.07362272 f1a12 6 8.29207431 f2a12 5 -55.29361921 f3a12 4 159.20983527 f4a12 0 0.00000000 f0a14 6 -0.38709712 f1a14 5 3.83447195 f2a14 4 -55.33147655 f3a14 3 129.85904095 f4a14 0 0.00000000 f0a44 5 -0.11652712 f1a44 4 2.86510467 f2a44 0 0.00000000 f3a44 3 -4.82596586 f4a44 3 143.07089403 f0a111 4 -0.59945667 f1a111 3 -1.40597022 f2a111 2 25.88083656 f3a111 0 0.00000000 f0a112 4 -0.03676198 f1a112 3 5.36350307 f2a112 2 -35.74301555 f3a112 0 0.00000000 f0a114 1 -0.57687842 f1a114 1 2.65772364 f2a114 6 -56.61566951 f3a114 0 0.00000000 f0a123 4 -0.18484103 f1a123 3 -7.55692029 f2a123 1 77.37938781 f3a123 0 0.00000000 f0a124 4 0.63606583 f1a124 3 -3.05431338 f2a124 2 31.50834618 f3a124 0 0.00000000 f0a144 4 0.03554359 f1a144 3 -1.16719431 f2a144 0 0.00000000 f3a144 1 49.18843690 f0a155 5 -0.06109041 f1a155 4 0.62350757 f2a155 3 -8.46164212 f3a155 2 47.95773231 f0a455 5 0.43014934 f1a455 4 -2.88125782 f2a455 2 23.52040955 f3a455 1 -200.13406917 f0a1111 4 -1.70139943 f1a1111 3 23.79216595 f2a1111 1 -183.41406305 f0a1112 4 0.34408902 f1a1112 3 -21.26942209 f2a1112 2 158.07660866 f0a1114 0 0.00000000 f1a1114 3 -16.21823159 f2a1114 2 122.25675702 f0a1122 5 0.30465929 f1a1122 0 0.00000000 f2a1122 2 -122.84637875 f0a1123 0 0.00000000 f1a1123 0 0.00000000 f2a1123 2 99.95243073 f0a1124 3 0.62198939 f1a1124 2 -7.83231944 f2a1124 0 0.00000000 f0a1125 3 -0.55377515 f1a1125 2 32.44400965 f2a1125 2 -79.55974623 f0a1144 3 0.39586175 f1a1144 2 -6.03001468 f2a1144 0 0.00000000 f0a1155 3 -0.51431584 f1a1155 2 -3.45034107 f2a1155 1 -20.94539789 f0a1244 3 -0.70798954 f1a1244 2 17.70230787 f2a1244 1 -83.65393188 f0a1255 3 -0.12247315 f1a1255 2 4.16346892 f2a1255 1 15.96512928 f0a1444 4 -0.27301106 f1a1444 3 3.91615830 f2a1444 0 0.00000000 f0a1455 0 0.00000000 f1a1455 0 0.00000000 f2a1455 1 12.22097128 f0a4444 4 0.00927092 f1a4444 3 -0.36113585 f2a4444 1 2.73919610 nparam 1 149.00000000 RhoE 0 90.00000000 RE14 0 1.07900000 beta 0 1.00000000 F0A1 7 -0.30928971 F1A1 6 -9.08180350 F2A1 5 62.03957522 F3A1 4 -291.88129135 F4A1 3 586.96953002 F0A4 7 0.14597480 F1A4 6 2.75722629 F2A4 5 -2.48108494 F3A4 4 29.51044529 F4A4 0 0.00000000 F0A11 6 -0.62644461 F1A11 5 -7.79962685 F2A11 4 75.88770816 F3A11 1 -242.64905091 F0A12 6 0.11296541 F1A12 5 -0.62033159 F2A12 4 4.55984277 F3A12 3 -9.54467926 F0A14 6 -1.03727381 F0A14 5 4.02919723 F2A14 4 -33.36833428 F3A14 3 99.42617143 F0A24 6 0.10647223 F1A24 5 -1.84297537 F2A24 4 -2.04739732 F3A24 3 -4.40990438 F0A44 6 0.08571032 F1A44 5 0.35139221 F2A44 4 -1.72261574 F3A44 3 24.27566128 F0A111 6 -0.32407984 F1A111 5 -10.48038508 F2A111 4 121.12575759 F3A111 3 -435.76749647 F0A112 6 -0.40202410 F1A112 5 0.48321021 F2A112 4 -29.61914550 F3A112 1 187.35130198 F0A122 6 0.39557226 F1A122 5 2.19809072 F2A122 2 -10.65539732 F3A122 0 0.00000000 F0A114 6 -0.51514129 F1A114 5 16.05230634 F2A114 4 -196.32456400 F3A114 2 681.29299698 F0A124 6 0.14353149 F1A124 5 -3.13352536 F2A124 4 56.96689120 F3A124 3 -247.03642344 F0A224 6 -0.44728544 F1A224 5 -3.91963962 F2A224 4 1.79667917 F3A224 0 0.00000000 F0A144 6 0.36677473 F1A144 5 -1.23665829 F2A144 3 31.58479999 F3A144 2 -105.58512812 F0A244 6 -0.03543546 F1A244 5 -0.99338117 F2A244 4 2.51542191 F3A244 3 -12.11394575 F0A444 6 0.08206141 F1A444 5 1.45154771 F2A444 4 8.72113920 F3A444 3 -24.86007253 F0A135 6 -0.42926961 F1A135 5 -3.08197097 F2A135 3 35.01032001 F3A135 2 -142.05729529 F0A155 6 0.26503466 F1A155 5 4.30328024 F2A155 4 -4.33344042 F3A155 2 63.48134828 F0A1111 4 -1.94304528 F1A1111 3 -11.63269973 F2A1111 2 46.50803444 F0A1112 4 -0.21260426 F1A1112 0 0.00000000 F2A1112 2 36.27591254 F0A1122 4 0.07511576 F1A1122 3 2.40984756 F2A1122 2 -34.97568281 F0A1222 4 0.13190502 F1A1222 0 0.00000000 F2A1222 2 21.59969342 F0A1123 3 -0.24737487 F1A1123 2 -6.84182950 F2A1123 0 0.00000000 F0A1114 4 -0.97827847 F1A1114 3 23.03421176 F2A1114 2 -94.77316742 F0A1124 4 0.10733331 F1A1124 3 -6.53337311 F2A1124 2 -15.82552832 F0A1224 4 0.26522797 F1A1224 3 -9.81399677 F2A1224 0 0.00000000 F0A2224 4 -0.40553501 F1A2224 3 2.13307726 F2A2224 2 -18.60754424 F0A1234 4 0.55878514 F1A1234 3 -11.93525666 F2A1234 2 250.76934537 F0A1144 4 0.44109405 F1A1144 3 -11.80751270 F2A1144 2 59.89452922 F0A1244 4 -0.08949960 F1A1244 3 4.55665107 F2A1244 2 -10.37628888 F0A1444 3 -0.02434130 F1A1444 3 1.46689299 F2A1444 1 -5.51037705 F0A2444 3 -0.04820410 F1A2444 2 -2.13031494 F2A2444 1 15.29726857 F0A4444 5 -0.15272829 F1A4444 4 1.99667119 F2A4444 2 -10.09901148 F0A1125 4 -0.45999835 F1A1125 3 10.39822109 F2A1125 2 41.99754285 F0A1225 4 0.27603632 F1A1225 3 2.91396187 F2A1225 2 -62.38764049 F0A1245 4 0.46446519 F1A1245 0 0.00000000 F2A1245 2 20.55664656 F0A2445 4 -0.23455547 F1A2445 3 1.95114623 F2A2445 2 6.06891883 F0A1155 4 -0.15155563 F1A1155 3 -6.98367231 F2A1155 0 0.00000000 F0A1255 4 0.17736360 F1A1255 3 5.87325383 F2A1255 0 0.00000000 F0A3355 4 -0.46526797 F1A3355 3 3.15015700 F2A3355 2 -23.62406887 F0A1455 4 0.07555776 F1A1455 3 -3.99340066 F2A1455 0 0.00000000 F0A4455 4 0.24802150 F1A4455 3 -3.38563730 F2A4455 2 20.44948065 END