(H2O)2...H35Cl: S substate Mon Dec 08 09:08:29 2014 LINES REQUESTED= 58 NUMBER OF PARAMETERS= 11 NUMBER OF ITERATIONS= 10 MARQUARDT PARAMETER =0.0000E+000 max (OBS-CALC)/ERROR =1.0000E+010 PARAMETERS - A.PRIORI ERROR 1 1 10000 6.8741743061503E+003 1.000000E+000 A 2 2 20000 3.1979119567836E+003 1.000000E+000 B 3 3 30000 2.1879220996621E+003 1.000000E+000 C 4 4 200 -9.8886807704853E-003 1.000000E+000 -DJ 5 5 1100 1.5361265982824E-003 1.000000E+000 -DJK 6 6 2000 4.6900000000000E-002 1.000000E-035 -DK 7 7 40100 -3.3462088151846E-003 1.000000E+000 -deltaJ 8 8 41000 -1.2836378422660E-002 1.000000E+000 -deltaK 9 9 110010000 -2.0951972956813E+001 1.000000E+000 (3/2)Chi_a 10 10 110040000 -9.8082937201810E+000 1.000000E+000 (chi_b-c)/ 11 11 110610000 -3.5937778139346E+001 1.000000E+002 chi_ab 11 parameters read, 11 independent parameters ENERGY SORT OF WANG SUB-BLOCKS PROLATE ROTOR V KMIN KMAX WTPL WTMN ESYMWT NSYM SPINS 0 0 6 1 1 99 2 1.5 BLOCK - WT - SYM - V - TSP - N - other quanta (rel. to F=0 ) 1 1 x 0 0 -1.5 1 1 c 0 0 -1.5 1 1 x 0 1 -0.5 1 1 c 0 1 -0.5 1 1 x 0 2 0.5 1 1 c 0 2 0.5 1 1 x 0 3 1.5 1 1 c 0 3 1.5 2 1 b 0 0 -1.5 2 1 a 0 0 -1.5 2 1 b 0 1 -0.5 2 1 a 0 1 -0.5 2 1 b 0 2 0.5 2 1 a 0 2 0.5 2 1 b 0 3 1.5 2 1 a 0 3 1.5 Maximum Dimension for Hamiltonian = 28 EXP.FREQ. - CALC.FREQ. - DIFF. - EXP.ERR.- EST.ERR.-AVG. CALC.FREQ. - DIFF. - WT. 1: 1 0 1 2 0 0 0 2 5382.99770 5382.99044 0.00726 0.00200 0.00000 2: 1 0 1 3 0 0 0 2 5386.50320 5386.49402 0.00918 0.00200 0.00000 3: 1 0 1 1 0 0 0 2 5389.26930 5389.26905 0.00025 0.00200 0.00000 4: 2 1 2 3 1 1 1 3 9756.14810 9756.14729 0.00081 0.00200 0.00000 5: 2 1 2 2 1 1 1 1 9758.35530 9758.35403 0.00127 0.00200 0.00000 6: 2 1 2 3 1 1 1 2 9759.29380 9759.29114 0.00266 0.00200 0.00000 7: 2 1 2 4 1 1 1 3 9762.78910 9762.79558 -0.00648 0.00200 0.00000 8: 2 1 2 2 1 1 1 2 9764.05040 9764.04731 0.00309 0.00200 0.00000 9: 2 1 2 1 1 1 1 1 9765.00150 9765.00022 0.00128 0.00200 0.00000 10: 2 0 2 3 1 0 1 3 10586.44480 10586.44970 -0.00490 0.00200 0.00000 11: 2 0 2 2 1 0 1 1 10586.95450 10586.95332 0.00118 0.00200 0.00000 12: 2 0 2 3 1 0 1 2 10589.94840 10589.95328 -0.00488 0.00200 0.00000 13: 2 0 2 4 1 0 1 3 10591.02290 10591.02124 0.00166 0.00200 0.00000 14: 2 0 2 1 1 0 1 1 10591.52150 10591.52800 -0.00650 0.00200 0.00000 15: 2 0 2 2 1 0 1 2 10593.23190 10593.23193 -0.00003 0.00200 0.00000 16: 2 0 2 1 1 0 1 2 10597.79650 10597.80661 -0.01011 0.00500 0.00000 17: 2 1 1 1 1 1 0 2 11772.72300 11772.72168 0.00132 0.00500 0.00000 18: 2 1 1 2 1 1 0 2 11775.87680 11775.87722 -0.00042 0.00200 0.00000 19: 2 1 1 3 1 1 0 2 11778.13490 11778.13340 0.00150 0.00200 0.00000 20: 2 1 1 4 1 1 0 3 11781.62430 11781.61960 0.00470 0.00200 0.00000 21: 2 1 1 1 1 1 0 1 11784.69260 11784.69418 -0.00158 0.00200 0.00000 22: 2 1 1 3 1 1 0 3 11784.77720 11784.77972 -0.00252 0.00200 0.00000 23: 2 1 1 2 1 1 0 1 11787.84770 11787.84972 -0.00202 0.00200 0.00000 24: 3 1 3 3 2 1 2 2 14535.88780 14535.88709 0.00071 0.00200 0.00000 25: 3 1 3 5 2 1 2 4 14538.13860 14538.14164 -0.00304 0.00200 0.00000 26: 3 1 3 4 2 1 2 3 14537.00980 14537.00605 0.00375 0.00200 0.00000 27: 3 1 3 2 2 1 2 1 14537.12120 14537.11985 0.00135 0.00200 0.00000 28: 3 1 3 3 2 1 2 3 14540.64410 14540.64326 0.00084 0.00200 0.00000 29: 3 1 3 2 2 1 2 2 14543.77090 14543.76604 0.00486 0.00200 0.00000 30: 3 0 3 4 2 0 2 4 15462.88330 15462.88816 -0.00486 0.00200 0.00000 31: 3 0 3 3 2 0 2 2 15466.98880 15466.98790 0.00090 0.00200 0.00000 32: 3 0 3 4 2 0 2 3 15467.45770 15467.45970 -0.00200 0.00200 0.00000 33: 3 0 3 2 2 0 2 1 15468.42120 15468.42516 -0.00396 0.00200 0.00000 34: 3 0 3 5 2 0 2 4 15468.89250 15468.89375 -0.00125 0.00200 0.00000 35: 3 0 3 3 2 0 2 3 15470.26570 15470.26655 -0.00085 0.00200 0.00000 36: 3 0 3 2 2 0 2 2 15472.99960 15472.99984 -0.00024 0.00200 0.00000 37: 3 2 2 4 2 2 1 3 16153.98400 16153.99274 -0.00874 0.00500 0.00000 38: 3 2 2 3 2 2 1 2 16156.52400 16156.53303 -0.00903 0.00500 0.00000 39: 3 2 2 5 2 2 1 4 16157.49900 16157.50122 -0.00222 0.00500 0.00000 40: 3 2 1 3 2 2 0 3 16841.93280 16841.93751 -0.00471 0.00200 0.00000 41: 3 2 1 4 2 2 0 3 16843.11450 16843.11485 -0.00035 0.00200 0.00000 42: 3 2 1 5 2 2 0 4 16845.18210 16845.17775 0.00435 0.00200 0.00000 43: 3 2 1 2 2 2 0 1 16847.26230 16847.26448 -0.00218 0.00200 0.00000 44: 3 1 2 3 2 1 1 3 17544.00300 17544.00231 0.00069 0.00200 0.00000 45: 3 1 2 2 2 1 1 2 17544.37650 17544.37877 -0.00227 0.00200 0.00000 46: 3 1 2 4 2 1 1 3 17544.89220 17544.88889 0.00331 0.00200 0.00000 47: 3 1 2 5 2 1 1 4 17546.16030 17546.15164 0.00866 0.00200 0.00000 48: 3 1 2 3 2 1 1 2 17546.25820 17546.25849 -0.00029 0.00200 0.00000 49: 3 1 2 2 2 1 1 1 17547.53320 17547.53431 -0.00111 0.00200 0.00000 50: 1 1 1 2 0 0 0 2 9059.63410 9059.63624 -0.00214 0.00200 0.00000 51: 1 1 1 3 0 0 0 2 9062.77760 9062.78010 -0.00250 0.00200 0.00000 52: 1 1 1 1 0 0 0 2 9065.32950 9065.32952 -0.00002 0.00200 0.00000 53: 2 1 2 3 1 0 1 2 13435.93970 13435.93694 0.00276 0.00200 0.00000 54: 2 1 2 4 1 0 1 3 13439.08300 13439.08166 0.00134 0.00200 0.00000 55: 2 1 2 2 1 0 1 2 13440.69200 13440.69311 -0.00111 0.00200 0.00000 56: 3 1 3 4 2 0 2 3 17382.98960 17382.98971 -0.00011 0.00200 0.00000 57: 3 1 3 3 2 0 2 2 17383.35150 17383.34827 0.00323 0.00200 0.00000 58: 3 1 3 5 2 0 2 4 17386.20220 17386.20206 0.00014 0.00200 0.00000 NORMALIZED DIAGONAL: 1 1.00000E+000 2 9.99968E-001 3 8.02632E-002 4 1.59698E-001 5 6.12980E-001 6 1.00000E+000 7 2.91304E-001 8 7.95220E-001 9 9.93427E-001 10 9.98292E-001 11 9.00187E-001 MARQUARDT PARAMETER = 0, TRUST EXPANSION = 1.00 NEW PARAMETER (EST. ERROR) -- CHANGE THIS ITERATION 1 10000 A 6874.17431(114) 0.00000 2 20000 B 3197.91196(122) -0.00000 3 30000 C 2187.92210(111) 0.00000 4 200 -DJ -9.889( 32)E-03 0.000E-03 5 1100 -DJK 1.536(228)E-03 -0.000E-03 6 2000 -DK 0.046900000( 0) 0.000000000 7 40100 -deltaJ -3.3462(177)E-03 0.0000E-03 8 41000 -deltaK -0.01284( 47) 0.00000 9 110010000 (3/2)Chi_a -20.95197(311) 0.00000 10 110040000 (chi_b-c)/ -9.80829(125) 0.00000 11 110610000 chi_ab -35.938(299) 0.000 MICROWAVE AVG = -0.000334 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.003862 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 1.66234 1.66234 1 2 -0.009000 1 3 -0.002492 1 4 0.341798 1 5 -0.400727 1 6 0.000000 1 7 -0.473535 1 8 0.340138 1 9 0.020852 1 10 0.079532 1 11 0.166242 2 1 -0.009000 2 3 -0.941550 2 4 -0.858009 2 5 0.817009 2 6 0.000000 2 7 -0.608484 2 8 -0.872528 2 9 0.004408 2 10 0.053544 2 11 0.323759 3 1 -0.002492 3 2 -0.941550 3 4 0.740109 3 5 -0.822713 3 6 0.000000 3 7 0.583746 3 8 0.875972 3 9 0.004853 3 10 -0.050568 3 11 -0.293179 4 1 0.341798 4 2 -0.858009 4 3 0.740109 4 5 -0.919349 4 6 0.000000 4 7 0.212935 4 8 0.914145 4 9 -0.014172 4 10 0.022411 4 11 -0.189386 5 1 -0.400727 5 2 0.817009 5 3 -0.822713 5 4 -0.919349 5 6 0.000000 5 7 -0.161670 5 8 -0.964430 5 9 0.009787 5 10 -0.045852 5 11 0.197835 6 1 0.000000 6 2 0.000000 6 3 0.000000 6 4 0.000000 6 5 0.000000 6 7 0.000000 6 8 0.000000 6 9 0.000000 6 10 0.000000 6 11 0.000000 7 1 -0.473535 7 2 -0.608484 7 3 0.583746 7 4 0.212935 7 5 -0.161670 7 6 0.000000 7 8 0.192310 7 9 0.026221 7 10 -0.177725 7 11 -0.338425 8 1 0.340138 8 2 -0.872528 8 3 0.875972 8 4 0.914145 8 5 -0.964430 8 6 0.000000 8 7 0.192310 8 9 -0.012967 8 10 0.034392 8 11 -0.223452 9 1 0.020852 9 2 0.004408 9 3 0.004853 9 4 -0.014172 9 5 0.009787 9 6 0.000000 9 7 0.026221 9 8 -0.012967 9 10 0.037521 9 11 -0.029670 10 1 0.079532 10 2 0.053544 10 3 -0.050568 10 4 0.022411 10 5 -0.045852 10 6 0.000000 10 7 -0.177725 10 8 0.034392 10 9 0.037521 10 11 -0.063379 11 1 0.166242 11 2 0.323759 11 3 -0.293179 11 4 -0.189386 11 5 0.197835 11 6 0.000000 11 7 -0.338425 11 8 -0.223452 11 9 -0.029670 11 10 -0.063379 (H2O)2...H35Cl: S substate Mon Dec 08 09:08:29 2014