Ammonia v2=1 Mon Oct 03 18:56:30 2005 ID= 17004 QSPINROT= 575.0670 MIN, MAX QN= 0 20 MIN.LOG.STR= -100.000 MIN.LOG.STR(FRQ/300GHZ)**2= -100.000 MAX FREQ 999999.0 GHZ, TEMP= 296.00 1 13 1.471932 /mu0 2 30013 0.00018736 /muJ 3 40013 -0.00035550 /muK 4 233 1.24478 5 30233 0.00053198 /muJ 6 40233 -0.00083173 /muK 7 123 0.24725 /mu(s<-a) 8 30123 -0.000166647 /AJJ(Q) 9 40123 0.000223267 /AKK 10 50123 -0.000143405 /AJ 11 100123 -0.000030659 /AJJ(PR)-AJJ(Q) 12 033 0.2363 13 30033 -0.000129965 /AJJ(Q) 14 40033 0.000170136 /AKK 15 50033 0.000302464 /AJ 16 100033 0.000014178 /AJJ(PR)-AJJ(Q) .VAR FILE TITLE : Ammonia gs,v2=1 19: Mon Oct 03 18:53:22 2005 PARAMETERS - A.PRIORI ERROR 1 1 11 2.3785895030046E+004 1.311842E-004 E 2 2 100 2.9819293203093E+005 4.073878E-003 B 3 2 -111 2.9819293203093E+005 1.000000 4 3 111 -1.5153802307069E+002 4.026743E-005 5 4 1000 -1.1149708391535E+005 1.284616E-002 C-B 6 4 -1011 -1.1149708391535E+005 1.000000 7 5 1011 2.1148872383317E+002 5.582866E-005 8 6 200 -2.5467840778987E+001 6.279899E-004 -DJ 9 6 -211 -2.5467840778987E+001 1.000000 10 7 211 5.0537429894453E-001 4.066182E-006 11 8 1100 4.7309308106270E+001 2.441004E-003 -DJK 12 8 -1111 4.7309308106270E+001 1.000000 13 9 1111 -1.3943598951784E+000 1.407932E-005 14 10 2000 -2.7383417295718E+001 2.054935E-003 -DK 15 10 -2011 -2.7383417295718E+001 1.000000 16 11 2011 9.5521308868836E-001 1.147678E-005 17 12 300 7.6762624825507E-003 1.820691E-005 HJ 18 12 -311 7.6762624825507E-003 1.000000 19 13 311 -1.1932733211173E-003 1.331931E-007 20 14 1200 -2.6067536079598E-002 9.405665E-005 HJJK 21 14 -1211 -2.6067536079598E-002 1.000000 22 15 1211 4.8831217948364E-003 8.104744E-007 23 16 2100 3.0402633959881E-002 1.515717E-004 HJKK 24 16 -2111 3.0402633959881E-002 1.000000 25 17 2111 -6.6116490073525E-003 1.600216E-006 26 18 3000 -1.1558966687577E-002 7.820269E-005 HK 27 18 -3011 -1.1558966687577E-002 1.000000 28 19 3011 2.9627131328392E-003 9.579125E-007 29 20 400 -5.5380992600947E-006 2.022944E-007 D40 30 20 -411 -5.5380992600947E-006 1.000000 31 21 411 2.2294611082195E-006 1.781532E-009 32 22 1300 2.5559153882189E-005 1.420719E-006 D41 33 22 -1311 2.5559153882189E-005 1.000000 34 23 1311 -1.2051216501729E-005 1.817326E-008 35 24 2200 -3.7652274160857E-005 4.131550E-006 D42 36 24 -2211 -3.7652274160857E-005 1.000000 37 25 2211 2.4238504127772E-005 5.167604E-008 38 26 3100 2.0577834971707E-005 4.992352E-006 D43 39 26 -3111 2.0577834971707E-005 1.000000 40 27 3111 -2.1488440703266E-005 5.514908E-008 41 28 4000 -2.8663368041844E-006 2.063206E-006 LK 42 28 -4011 -2.8663368041844E-006 1.000000 43 29 4011 7.0866634433900E-006 2.042330E-008 44 30 500 9.4439318926317E-009 9.571311E-010 D50 45 30 -511 9.4439318926317E-009 1.000000 46 31 511 -3.1850835347003E-009 9.823087E-012 47 32 1400 -6.5335738376270E-008 7.283883E-009 D51 48 32 -1411 -6.5335738376270E-008 1.000000 49 33 1411 2.1458814992938E-008 1.034253E-010 50 34 2300 1.5261551832404E-007 2.119262E-008 D52 51 34 -2311 1.5261551832404E-007 1.000000 52 35 2311 -5.7287953320535E-008 3.863098E-010 53 36 3200 -1.5511163594931E-007 2.998767E-008 D53 54 36 -3211 -1.5511163594931E-007 1.000000 55 37 3211 7.5779006232501E-008 6.389661E-010 56 38 4100 6.6307840427552E-008 2.161628E-008 D54 57 38 -4111 6.6307840427552E-008 1.000000 58 39 4111 -4.9749819253241E-008 4.902883E-010 59 40 5000 -8.0205963075817E-009 6.455837E-009 PK 60 40 -5011 -8.0205963075817E-009 1.000000 61 41 5011 1.2988701251999E-008 1.443272E-010 62 42 600 -1.1918059745718E-011 1.628136E-012 63 42 -611 -1.1918059745718E-011 1.000000 64 43 611 2.5491900588194E-012 1.876745E-014 65 44 1500 8.9601927633153E-011 1.430068E-011 66 44 -1511 8.9601927633153E-011 1.000000 67 45 1511 -2.0699889890314E-011 2.102544E-013 68 46 2400 -2.3541154999388E-010 4.847171E-011 69 46 -2411 -2.3541154999388E-010 1.000000 70 47 2411 6.9396039693229E-011 9.447443E-013 71 48 3300 2.9579380557748E-010 7.800258E-011 72 48 -3311 2.9579380557748E-010 1.000000 73 49 3311 -1.2314227047636E-010 2.111348E-012 74 50 4200 -1.8452820995129E-010 6.087312E-011 75 50 -4211 -1.8452820995129E-010 1.000000 76 51 4211 1.2227024188840E-010 2.513603E-012 77 52 5100 4.6254151244344E-011 1.864538E-011 78 52 -5111 4.6254151244344E-011 1.000000 79 53 5111 -6.4427723222261E-011 1.531809E-012 80 54 6011 1.4051045497188E-011 3.760084E-013 81 55 230001 6.2828859421212E+000 7.491697E-003 82 56 230101 -3.8770672559162E-003 4.463413E-006 83 57 230201 1.9564596794432E-006 1.354155E-008 84 58 231001 1.3889936263600E-002 1.666514E-003 85 59 22 2.7953662671016E+007 7.515709E-002 E 86 59 -33 2.7953662671016E+007 1.000000 87 60 33 1.0699030083565E+006 1.750741E-002 DE 88 61 230032 5.5557289512250E+000 4.950253E-003 89 62 230132 -1.1287123304268E-003 4.995986E-005 90 63 231032 -1.5676715725819E-003 1.052628E-003 91 64 60022 8.5758988999169E-005 9.483534E-007 d403 92 65 60033 6.0865715282741E-005 1.268598E-006 d403 93 66 60122 -2.1686369616447E-007 6.934519E-009 94 67 60133 -1.2616738463611E-007 9.982455E-009 95 68 122 3.0189631381956E+005 9.670744E-003 -DJ 96 68 -133 3.0189631381956E+005 1.000000 -DJ 97 69 133 -5.4009671104604E+003 5.117704E-003 98 70 1022 -1.1937333212169E+005 1.419908E-002 -DJK 99 70 -1033 -1.1937333212169E+005 1.000000 -DJK 100 71 1033 7.5449282147475E+003 9.674298E-003 101 72 222 -3.3891351943591E+001 5.893626E-004 HJ 102 72 -233 -3.3891351943591E+001 1.000000 HJ 103 73 233 1.3014367268150E+001 4.099417E-004 -DJ 104 74 1122 7.2613609156934E+001 1.656836E-003 HJJK 105 74 -1133 7.2613609156934E+001 1.000000 HJJK 106 75 1133 -3.5641867899615E+001 1.377454E-003 -DJK 107 76 2022 -4.5567524437764E+001 1.266990E-003 HJKK 108 76 -2033 -4.5567524437764E+001 1.000000 HJKK 109 77 2033 2.4183327099335E+001 1.108279E-003 -DK 110 78 322 1.6583626227810E-002 1.098316E-005 D40 111 78 -333 1.6583626227810E-002 1.000000 D40 112 79 333 -1.8445968273692E-002 8.759092E-006 HJ 113 80 1222 -6.6487537098683E-002 4.536743E-005 D41 114 80 -1233 -6.6487537098683E-002 1.000000 D41 115 81 1233 7.3613764888319E-002 3.818445E-005 HJJK 116 82 2122 8.7390886425374E-002 7.461580E-005 D42 117 82 -2133 8.7390886425374E-002 1.000000 D42 118 83 2133 -9.6655614383773E-002 5.161596E-005 HJKK 119 84 3022 -3.7063046525078E-002 4.206292E-005 D43 120 84 -3033 -3.7063046525078E-002 1.000000 D43 121 85 3033 4.1755462951398E-002 2.238605E-005 HK 122 86 422 -6.4493261857652E-006 6.919016E-008 D50 123 86 -433 -6.4493261857652E-006 1.000000 D50 124 87 433 1.4195871898957E-005 5.887492E-008 D40 125 88 1322 3.8598909168058E-005 5.160485E-007 D51 126 88 -1333 3.8598909168058E-005 1.000000 D51 127 89 1333 -7.0996675950377E-005 2.679875E-007 D41 128 90 2222 -7.9514052710097E-005 1.904368E-006 D52 129 90 -2233 -7.9514052710097E-005 1.000000 D52 130 91 2233 1.2814704300681E-004 5.147051E-007 D42 131 92 3122 6.7071231363872E-005 2.474652E-006 D53 132 92 -3133 6.7071231363872E-005 1.000000 D53 133 93 3133 -9.8654297475584E-005 4.997441E-007 D43 134 94 4022 -1.9246793910006E-005 1.031221E-006 D54 135 94 -4033 -1.9246793910006E-005 1.000000 D54 136 95 4033 2.7012189566685E-005 2.067522E-007 LK 137 96 5022 2.7244350117034E-008 1.565625E-009 138 96 -5033 2.7244350117034E-008 1.000000 139 97 5033 -2.7428461625275E-008 1.183330E-009 140 98 4122 -7.8358504396167E-008 4.369440E-009 141 98 -4133 -7.8358504396167E-008 1.000000 142 99 4133 6.6483436450177E-008 2.702539E-009 143 100 3222 8.6719327636505E-008 4.930250E-009 144 100 -3233 8.6719327636505E-008 1.000000 145 101 3233 -4.7590007662434E-008 1.844632E-009 146 102 2322 -4.9033965361214E-008 2.958342E-009 147 102 -2333 -4.9033965361214E-008 1.000000 148 103 1422 1.5659373261181E-008 9.463099E-010 149 103 -1433 1.5659373261181E-008 1.000000 150 104 1433 1.1520679550134E-008 4.237910E-010 151 105 522 -2.5209138258434E-009 1.360039E-010 152 105 -533 -2.5209138258434E-009 1.000000 153 106 533 -3.0499261033161E-009 1.169278E-010 153 parameters read, 106 independent parameters IQNFMT = 1303 ENERGY SORT OF WANG SUB-BLOCKS OBLATE ROTOR SYMMETRIC TOP QUANTA V KMIN KMAX WTPL WTMN ESYMWT NSYM SPINS 0 0 20 0 4 2 3 1 0 20 4 0 2 3 2 0 20 0 4 2 3 3 0 20 4 0 2 3 BLOCK - WT - SYM - V - TSP - N - other quanta (rel. to F=0 ) 1 4 c 0 0 1 4 x 1 0 2 4 a 0 0 2 4 b 1 0 3 4 c 2 0 3 4 x 3 0 4 4 a 2 0 4 4 b 3 0 Maximum Dimension for Hamiltonian = 21 INITIAL Q = 575.0670, NEW Q IS RELATIVE TO MIN.EGY.= 0.0000 NUMBER OF LINES = 32943 TEMPERATURE - Q(SPIN-ROT.) - log Q(SPIN-ROT.) 300.000 586.5450 2.7683 296.000 574.5195 2.7593 225.000 378.4017 2.5780 150.000 206.3457 2.3146 75.000 74.0033 1.8693 37.500 27.1917 1.4344 18.750 10.9141 1.0380 9.375 5.0789 0.7058