allylNCS Parent Conformer 1 Tue Apr 07 13:56:50 2020 LINES REQUESTED= 98 NUMBER OF PARAMETERS= 10 NUMBER OF ITERATIONS= 50 MARQUARDT PARAMETER =0.0000E+000 max (OBS-CALC)/ERROR =1.0000E+006 PARAMETERS - A.PRIORI ERROR 1 1 10000 6.9741861514057E+003 5.064378E+036 A 2 2 20000 1.5001966201201E+003 7.452139E+036 B 3 3 30000 1.2484989009656E+003 3.902985E+036 C 4 4 110010000 2.7147422721425E+000 3.484209E+036 1.5(Chia 5 5 110040000 -3.0941743808290E-002 2.268165E+036 0.25(Chi 6 6 200 -1.0581465523182E-003 1.617482E+036 -DJ 7 7 1100 3.3149288152516E-003 2.043913E+036 -DJK 8 8 40100 -3.2018578759783E-004 4.224736E+036 d1 9 9 50000 -3.8676068848742E-005 4.224736E+036 d2 10 10 2000 -4.9055624000000E-002 4.224736E-036 -DK 10 parameters read, 10 independent parameters ENERGY SORT OF WANG SUB-BLOCKS PROLATE ROTOR V KMIN KMAX WTPL WTMN ESYMWT NSYM SPINS 0 0 7 1 1 99 2 1.0 BLOCK - WT - SYM - V - TSP - N - other quanta (rel. to F=0 ) 1 1 x 0 0 -1.0 1 1 x 0 1 0.0 1 1 x 0 2 1.0 2 1 c 0 0 -1.0 2 1 c 0 1 0.0 2 1 c 0 2 1.0 3 1 b 0 0 -1.0 3 1 b 0 1 0.0 3 1 b 0 2 1.0 4 1 a 0 0 -1.0 4 1 a 0 1 0.0 4 1 a 0 2 1.0 Maximum Dimension for Hamiltonian = 12 Bad Line(98): 0 0 0 0 0 2 2 0 3.00000 16430.50195 EXP.FREQ. - CALC.FREQ. - DIFF. - EXP.ERR.- EST.ERR.-AVG. CALC.FREQ. - DIFF. - WT. 1: 4 0 4 5 3 0 3 4 10910.27500 10910.27582 -0.00082 0.00200 0.00000 2: 4 0 4 4 3 0 3 3 10910.28794 10910.28668 0.00126 0.00200 0.00000 3: 4 0 4 3 3 0 3 2 10910.32720 10910.32871 -0.00151 0.00200 0.00000 4: 3 0 3 4 2 0 2 3 8212.09191 8212.09246 -0.00055 0.00200 0.00000 5: 3 0 3 3 2 0 2 2 8212.11153 8212.11188 -0.00035 0.00200 0.00000 6: 3 0 3 2 2 0 2 1 8212.20432 8212.20494 -0.00062 0.00200 0.00000 7: 3 1 3 4 2 1 2 3 7863.21785 7863.21815 -0.00030 0.00200 0.00000 8: 3 1 3 3 2 1 2 2 7863.37745 7863.37858 -0.00113 0.00200 0.00000 9: 4 1 3 5 3 1 2 4 11480.31469 11480.31622 -0.00153 0.00200 0.00000 10: 4 1 3 3 3 1 2 2 11480.34223 11480.34165 0.00058 0.00200 0.00000 11: 4 1 3 4 3 1 2 3 11480.38666 11480.38794 -0.00128 0.00200 0.00000 12: 5 2 3 6 4 2 2 5 13890.88657 13890.88624 0.00033 0.00200 0.00000 13: 5 2 3 5 4 2 2 4 13891.01784 13891.01829 -0.00045 0.00200 0.00000 14: 5 0 5 6 4 0 4 5 13576.20849 13576.20923 -0.00074 0.00200 0.00000 15: 5 0 5 5 4 0 4 4 13576.21523 13576.21523 -0.00000 0.00200 0.00000 16: 5 0 5 4 4 0 4 3 13576.23831 13576.24064 -0.00233 0.00200 0.00000 17: 4 1 4 5 3 1 3 4 10474.76027 10474.76081 -0.00054 0.00200 0.00000 18: 4 1 4 3 3 1 3 2 10474.78434 10474.78262 0.00172 0.00200 0.00000 19: 4 1 4 4 3 1 3 3 10474.83105 10474.83167 -0.00062 0.00200 0.00000 20: 5 1 5 6 4 1 4 5 13078.61277 13078.61475 -0.00198 0.00200 0.00000 21: 5 1 5 4 4 1 4 3 13078.63350 13078.63378 -0.00028 0.00200 0.00000 22: 5 1 5 5 4 1 4 4 13078.65406 13078.65300 0.00106 0.00200 0.00000 23: 3 2 1 2 2 2 0 1 8279.45163 8279.45354 -0.00191 0.00200 0.00000 24: 3 2 1 4 2 2 0 3 8279.78150 8279.77715 0.00435 0.00200 0.00000 25: 3 2 1 3 2 2 0 2 8280.36020 8280.36103 -0.00083 0.00200 0.00000 8280.36103 -0.00083 0.5000 26: 3 2 1 3 2 2 0 2 8280.36020 8280.36103 -0.00083 0.00200 0.00000 8280.36103 -0.00083 0.5000 27: 3 2 1 2 2 2 0 1 8279.45155 8279.45354 -0.00199 0.00200 0.00000 28: 3 2 1 4 2 2 0 3 8279.77862 8279.77715 0.00147 0.00200 0.00000 29: 4 3 1 3 3 3 0 2 11011.91737 11011.91819 -0.00082 0.00200 0.00000 30: 4 3 1 5 3 3 0 4 11012.12838 11012.12671 0.00167 0.00200 0.00000 31: 4 3 1 4 3 3 0 3 11012.66577 11012.66560 0.00017 0.00200 0.00000 32: 4 2 2 3 3 2 1 2 11072.09800 11072.09860 -0.00060 0.00200 0.00000 33: 4 2 2 5 3 2 1 4 11072.16250 11072.16241 0.00009 0.00200 0.00000 34: 4 2 2 4 3 2 1 3 11072.41103 11072.41172 -0.00069 0.00200 0.00000 35: 4 3 2 3 3 3 1 2 11010.85006 11010.84761 0.00245 0.00200 0.00000 36: 4 3 2 5 3 3 1 4 11011.05945 11011.05611 0.00334 0.00200 0.00000 37: 4 3 2 4 3 3 1 3 11011.59583 11011.59493 0.00090 0.00200 0.00000 38: 5 2 3 4 4 2 2 3 13890.86956 13890.87284 -0.00328 0.00200 0.00000 39: 5 2 3 6 4 2 2 5 13890.88675 13890.88624 0.00051 0.00200 0.00000 40: 5 2 3 5 4 2 2 4 13891.01784 13891.01829 -0.00045 0.00200 0.00000 41: 4 2 3 3 3 2 2 2 10987.89796 10987.89902 -0.00106 0.00200 0.00000 42: 4 2 3 5 3 2 2 4 10987.96255 10987.96242 0.00013 0.00200 0.00000 43: 4 2 3 4 3 2 2 3 10988.20829 10988.20889 -0.00060 0.00200 0.00000 44: 5 2 4 4 4 2 3 3 13724.20327 13724.20546 -0.00219 0.00200 0.00000 45: 5 2 4 6 4 2 3 5 13724.22074 13724.21849 0.00225 0.00200 0.00000 46: 5 2 4 5 4 2 3 4 13724.34606 13724.34705 -0.00099 0.00200 0.00000 47: 5 3 3 4 4 3 2 3 13770.41495 13770.41453 0.00042 0.00200 0.00000 48: 5 3 3 6 4 3 2 5 13770.48407 13770.48288 0.00119 0.00200 0.00000 49: 5 3 3 5 4 3 2 4 13770.76214 13770.76202 0.00012 0.00200 0.00000 50: 5 3 2 4 4 3 1 3 13774.15433 13774.15507 -0.00074 0.00200 0.00000 51: 5 3 2 6 4 3 1 5 13774.22400 13774.22345 0.00055 0.00200 0.00000 52: 5 3 2 5 4 3 1 4 13774.50235 13774.50276 -0.00041 0.00200 0.00000 53: 5 1 4 6 4 1 3 5 14333.04124 14333.04189 -0.00065 0.00200 0.00000 54: 5 1 4 4 4 1 3 3 14333.06039 14333.06308 -0.00269 0.00200 0.00000 55: 5 1 4 5 4 1 3 4 14333.08173 14333.08062 0.00111 0.00200 0.00000 56: 6 0 6 6 5 0 5 5 16204.63956 16204.64183 -0.00227 0.00200 0.00000 57: 6 0 6 5 5 0 5 4 16204.66248 16204.65985 0.00263 0.00200 0.00000 58: 6 2 4 5 5 2 3 4 16739.73897 16739.73878 0.00019 0.00200 0.00000 59: 6 2 4 6 5 2 3 5 16739.81840 16739.81870 -0.00030 0.00200 0.00000 60: 6 2 5 5 5 2 4 4 16453.30373 16453.30306 0.00067 0.00200 0.00000 61: 6 2 5 6 5 2 4 5 16453.37775 16453.37867 -0.00092 0.00200 0.00000 62: 6 3 4 6 5 3 3 5 16533.49687 16533.49587 0.00100 0.00200 0.00000 63: 6 1 6 6 5 1 5 5 15673.52283 15673.52131 0.00152 0.00200 0.00000 64: 3 2 2 4 2 2 1 3 8245.92754 8245.92629 0.00125 0.00200 0.00000 65: 3 2 2 2 2 2 1 1 8245.60248 8245.60315 -0.00067 0.00200 0.00000 66: 3 1 2 3 2 1 1 2 8618.22323 8618.22397 -0.00074 0.00200 0.00000 67: 7 1 7 6 6 1 6 6 18257.85499 18257.85503 -0.00004 0.00200 0.00000 68: 7 1 7 6 6 1 6 5 18258.51503 18258.51390 0.00113 0.00200 0.00000 69: 7 0 7 6 6 0 6 5 18793.43286 18793.43012 0.00274 0.00200 0.00000 70: 7 2 5 6 6 2 4 5 19619.35910 19619.36014 -0.00104 0.00200 0.00000 71: 7 2 5 6 6 2 4 6 19618.81715 19618.81704 0.00011 0.00200 0.00000 72: 7 1 6 6 6 1 5 6 19996.54472 19996.54360 0.00112 0.00200 0.00000 73: 7 2 6 6 6 2 5 5 19173.83868 19173.84071 -0.00203 0.00200 0.00000 74: 7 3 4 6 6 3 3 5 19321.68400 19321.68526 -0.00126 0.00200 0.00000 75: 7 3 5 6 6 3 4 5 19299.41933 19299.42036 -0.00103 0.00200 0.00000 76: 7 0 7 6 6 0 6 6 18792.70565 18792.70584 -0.00019 0.00200 0.00000 77: 6 1 5 5 5 1 4 5 17172.49993 17172.50023 -0.00030 0.00200 0.00000 78: 6 1 5 6 5 1 4 6 17173.79245 17173.79214 0.00031 0.00200 0.00000 79: 6 1 5 6 5 1 4 5 17173.21156 17173.20903 0.00253 0.00200 0.00000 80: 5 1 5 6 4 0 4 5 17525.04924 17525.04975 -0.00051 0.00200 0.00000 81: 5 1 5 4 4 0 4 3 17525.09721 17525.09668 0.00053 0.00200 0.00000 82: 5 1 5 5 4 0 4 4 17524.98041 17524.97959 0.00082 0.00200 0.00000 83: 3 1 3 4 2 0 2 3 13094.04332 13094.04247 0.00085 0.00200 0.00000 84: 3 1 3 3 2 0 2 2 13093.89344 13093.89349 -0.00005 0.00200 0.00000 85: 3 1 3 2 2 0 2 1 13094.21556 13094.21392 0.00164 0.00200 0.00000 86: 4 1 4 4 3 0 3 3 15356.61199 15356.61327 -0.00128 0.00200 0.00000 87: 4 1 4 5 3 0 3 4 15356.71370 15356.71082 0.00288 0.00200 0.00000 88: 4 1 4 3 3 0 3 2 15356.78997 15356.79160 -0.00163 0.00200 0.00000 89: 1 1 1 1 0 0 0 1 8222.39685 8222.39795 -0.00110 0.00200 0.00000 90: 1 1 1 2 0 0 0 1 8222.68854 8222.68803 0.00051 0.00200 0.00000 91: 6 1 6 6 5 0 5 5 19622.28489 19622.28567 -0.00078 0.00200 0.00000 92: 7 1 7 6 6 0 6 5 21676.22171 21676.22315 -0.00144 0.00200 0.00000 93: 2 1 2 2 1 0 1 1 10719.38977 10719.38966 0.00011 0.00200 0.00000 94: 2 1 2 3 1 0 1 2 10719.66316 10719.66163 0.00153 0.00200 0.00000 95: 5 1 5 5 4 0 4 4 17524.97984 17524.97959 0.00025 0.00200 0.00000 96: 6 0 6 5 5 1 5 4 12255.80765 12255.80381 0.00384 0.00200 0.00000 97: 6 0 6 6 5 1 5 5 12255.87659 12255.87747 -0.00088 0.00200 0.00000 NORMALIZED DIAGONAL: 1 1.00000E+000 2 3.45987E-001 3 2.13096E-001 4 9.93788E-001 5 9.52888E-001 6 6.80364E-001 7 9.73323E-001 8 8.41645E-001 9 9.99503E-001 10 1.00000E+000 MARQUARDT PARAMETER = 0, TRUST EXPANSION = 1.00 NEW PARAMETER (EST. ERROR) -- CHANGE THIS ITERATION 1 10000 A 6974.18615( 95) -0.00000 2 20000 B 1500.196620(170) 0.000000 3 30000 C 1248.498901(157) 0.000000 4 110010000 1.5(Chia 2.71474(283) -0.00000 5 110040000 0.25(Chi -0.03094(106) -0.00000 6 200 -DJ -1.05815( 89)E-03 0.00000E-03 7 1100 -DJK 3.3149( 71)E-03 -0.0000E-03 8 40100 d1 -0.32019(121)E-03 0.00000E-03 9 50000 d2 -0.03868( 64)E-03 -0.00000E-03 10 2000 -DK -0.049055624( 0) -0.000000000 MICROWAVE AVG = 0.000005 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.001429 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.71436 0.71436 1 2 0.696744 1 3 -0.770598 1 4 0.066210 1 5 -0.002602 1 6 0.074216 1 7 -0.130584 1 8 -0.612240 1 9 -0.101407 1 10 -0.000000 2 1 0.696744 2 3 -0.708284 2 4 0.070440 2 5 0.190848 2 6 -0.379942 2 7 -0.188508 2 8 -0.875735 2 9 -0.058057 2 10 -0.000000 3 1 -0.770598 3 2 -0.708284 3 4 -0.125767 3 5 -0.183095 3 6 -0.269965 3 7 -0.085397 3 8 0.830699 3 9 0.088360 3 10 0.000000 4 1 0.066210 4 2 0.070440 4 3 -0.125767 4 5 0.300834 4 6 0.194666 4 7 -0.086248 4 8 -0.108430 4 9 0.058268 4 10 -0.000000 5 1 -0.002602 5 2 0.190848 5 3 -0.183095 5 4 0.300834 5 6 -0.012503 5 7 -0.012303 5 8 -0.305573 5 9 0.033821 5 10 -0.000000 6 1 0.074216 6 2 -0.379942 6 3 -0.269965 6 4 0.194666 6 5 -0.012503 6 7 -0.017951 6 8 0.164018 6 9 -0.094295 6 10 -0.000000 7 1 -0.130584 7 2 -0.188508 7 3 -0.085397 7 4 -0.086248 7 5 -0.012303 7 6 -0.017951 7 8 -0.003507 7 9 0.025092 7 10 0.000000 8 1 -0.612240 8 2 -0.875735 8 3 0.830699 8 4 -0.108430 8 5 -0.305573 8 6 0.164018 8 7 -0.003507 8 9 0.037498 8 10 0.000000 9 1 -0.101407 9 2 -0.058057 9 3 0.088360 9 4 0.058268 9 5 0.033821 9 6 -0.094295 9 7 0.025092 9 8 0.037498 9 10 0.000000 10 1 -0.000000 10 2 -0.000000 10 3 0.000000 10 4 -0.000000 10 5 -0.000000 10 6 -0.000000 10 7 0.000000 10 8 0.000000 10 9 0.000000 allylNCS Parent Conformer 1 Tue Apr 07 13:56:50 2020 allylNCS 34S Conformer 1 Tue Apr 07 14:19:44 2020 LINES REQUESTED= 49 NUMBER OF PARAMETERS= 10 NUMBER OF ITERATIONS= 50 MARQUARDT PARAMETER =0.0000E+000 max (OBS-CALC)/ERROR =1.0000E+006 PARAMETERS - A.PRIORI ERROR 1 1 10000 6.9584084688904E+003 1.572833E+036 A 2 2 20000 1.4568771871828E+003 6.442097E+036 B 3 3 30000 1.2178816037539E+003 5.997421E+036 C 4 4 110010000 2.7292463471580E+000 4.722301E+036 1.5(Chia 5 5 110040000 -3.0941743808290E-002 1.740196E-036 0.25(Chi 6 6 200 -9.9602520683065E-004 3.833018E+036 -DJ 7 7 40100 -2.9567103586140E-004 4.104628E+036 d1 8 8 1100 3.1235810014996E-003 1.872239E+036 -DJK 9 9 50000 -3.8676068848742E-005 2.459656E-036 d2 10 10 2000 -4.9055624000000E-002 3.273688E-036 -DK 10 parameters read, 10 independent parameters ENERGY SORT OF WANG SUB-BLOCKS PROLATE ROTOR V KMIN KMAX WTPL WTMN ESYMWT NSYM SPINS 0 0 7 1 1 99 2 1.0 BLOCK - WT - SYM - V - TSP - N - other quanta (rel. to F=0 ) 1 1 x 0 0 -1.0 1 1 x 0 1 0.0 1 1 x 0 2 1.0 2 1 c 0 0 -1.0 2 1 c 0 1 0.0 2 1 c 0 2 1.0 3 1 b 0 0 -1.0 3 1 b 0 1 0.0 3 1 b 0 2 1.0 4 1 a 0 0 -1.0 4 1 a 0 1 0.0 4 1 a 0 2 1.0 Maximum Dimension for Hamiltonian = 12 EXP.FREQ. - CALC.FREQ. - DIFF. - EXP.ERR.- EST.ERR.-AVG. CALC.FREQ. - DIFF. - WT. 1: 3 1 3 4 2 1 2 3 7660.99059 7660.99028 0.00031 0.00200 0.00000 7660.99003 0.00056 0.5000 2: 3 1 3 2 2 1 2 1 7660.99059 7660.98978 0.00081 0.00200 0.00000 7660.99003 0.00056 0.5000 3: 3 1 3 3 2 1 2 2 7661.15109 7661.15160 -0.00051 0.00200 0.00000 4: 3 1 2 4 2 1 1 3 8377.75875 8377.75996 -0.00121 0.00200 0.00000 5: 3 1 2 3 2 1 1 2 8377.92234 8377.92274 -0.00040 0.00200 0.00000 6: 4 0 4 5 3 0 3 4 10623.05875 10623.05986 -0.00111 0.00200 0.00000 7: 4 0 4 4 3 0 3 3 10623.07405 10623.07098 0.00307 0.00200 0.00000 8: 4 0 4 3 3 0 3 2 10623.11280 10623.11300 -0.00020 0.00200 0.00000 9: 5 1 5 6 4 1 4 5 12744.20372 12744.20438 -0.00066 0.00200 0.00000 10: 5 1 5 4 4 1 4 3 12744.22473 12744.22352 0.00121 0.00200 0.00000 11: 5 1 5 5 4 1 4 4 12744.24151 12744.24290 -0.00139 0.00200 0.00000 12: 4 1 4 5 3 1 3 4 10206.07287 10206.07359 -0.00072 0.00200 0.00000 13: 4 1 4 4 3 1 3 3 10206.14494 10206.14488 0.00006 0.00200 0.00000 14: 5 1 4 6 4 1 3 5 13935.70833 13935.70716 0.00117 0.00200 0.00000 15: 5 1 4 4 4 1 3 3 13935.72667 13935.72845 -0.00178 0.00200 0.00000 16: 5 1 4 5 4 1 3 4 13935.74783 13935.74617 0.00166 0.00200 0.00000 17: 5 0 5 6 4 0 4 5 13223.25719 13223.25779 -0.00060 0.00200 0.00000 18: 5 0 5 5 4 0 4 4 13223.26496 13223.26406 0.00090 0.00200 0.00000 19: 5 0 5 4 4 0 4 3 13223.28943 13223.28934 0.00009 0.00200 0.00000 20: 3 1 3 4 2 0 2 3 12931.19521 12931.19387 0.00134 0.00200 0.00000 21: 3 1 3 3 2 0 2 2 12931.04370 12931.04413 -0.00043 0.00200 0.00000 22: 3 1 3 2 2 0 2 1 12931.36675 12931.36624 0.00051 0.00200 0.00000 23: 1 1 1 1 0 0 0 1 8175.99955 8176.00153 -0.00198 0.00200 0.00000 24: 1 1 1 2 0 0 0 1 8176.29362 8176.29306 0.00056 0.00200 0.00000 25: 3 0 3 4 2 0 2 3 7993.72784 7993.72775 0.00009 0.00200 0.00000 26: 3 0 3 3 2 0 2 2 7993.74790 7993.74744 0.00046 0.00200 0.00000 27: 3 0 3 2 2 0 2 1 7993.84027 7993.84079 -0.00052 0.00200 0.00000 28: 6 0 6 5 5 0 5 4 15789.34822 15789.34589 0.00233 0.00200 0.00000 29: 6 1 6 6 5 1 5 5 15274.21722 15274.21599 0.00123 0.00200 0.00000 30: 4 2 3 3 3 2 2 2 10692.83108 10692.83270 -0.00162 0.00200 0.00000 31: 4 2 3 4 3 2 2 3 10693.14299 10693.14425 -0.00126 0.00200 0.00000 32: 4 2 3 5 3 2 2 4 10692.89737 10692.89644 0.00093 0.00200 0.00000 33: 4 1 3 5 3 1 2 4 11160.99422 11160.99396 0.00026 0.00200 0.00000 34: 4 1 3 3 3 1 2 2 11161.02110 11161.01950 0.00160 0.00200 0.00000 35: 4 1 3 4 3 1 2 3 11161.06592 11161.06612 -0.00020 0.00200 0.00000 36: 5 2 4 4 4 2 3 3 13356.45853 13356.46180 -0.00327 0.00200 0.00000 37: 5 2 4 6 4 2 3 5 13356.47517 13356.47490 0.00027 0.00200 0.00000 38: 5 2 4 5 4 2 3 4 13356.60191 13356.60419 -0.00228 0.00200 0.00000 39: 5 2 3 4 4 2 2 3 13506.43172 13506.43289 -0.00117 0.00200 0.00000 40: 5 2 3 6 4 2 2 5 13506.44956 13506.44635 0.00321 0.00200 0.00000 41: 5 2 3 5 4 2 2 4 13506.58013 13506.57890 0.00123 0.00200 0.00000 42: 5 3 2 4 4 3 1 3 13401.23210 13401.23132 0.00078 0.00200 0.00000 43: 5 3 2 6 4 3 1 5 13401.30098 13401.30006 0.00092 0.00200 0.00000 44: 5 3 2 5 4 3 1 4 13401.58041 13401.58081 -0.00040 0.00200 0.00000 45: 6 2 5 5 5 2 4 4 16013.59987 16013.60256 -0.00269 0.00200 0.00000 46: 6 2 5 6 5 2 4 5 16013.67475 16013.67864 -0.00389 0.00200 0.00000 47: 6 3 4 5 5 3 3 4 16085.70145 16085.69916 0.00229 0.00200 0.00000 48: 6 3 4 6 5 3 3 5 16085.88953 16085.88969 -0.00016 0.00200 0.00000 49: 6 3 3 6 5 3 2 5 16094.34425 16094.34350 0.00075 0.00200 0.00000 NORMALIZED DIAGONAL: 1 1.00000E+000 2 9.99889E-001 3 1.98668E-001 4 9.90804E-001 5 1.00000E+000 6 2.48420E-001 7 9.82387E-001 8 6.76758E-001 9 1.00000E+000 10 1.00000E+000 MARQUARDT PARAMETER = 0, TRUST EXPANSION = 1.00 NEW PARAMETER (EST. ERROR) -- CHANGE THIS ITERATION 1 10000 A 6958.40847(127) -0.00000 2 20000 B 1456.87719( 34) -0.00000 3 30000 C 1217.881604(289) 0.000000 4 110010000 1.5(Chia 2.7292( 97) -0.0000 5 110040000 0.25(Chi -0.030941744( 0) 0.000000000 6 200 -DJ -0.99602(248)E-03 0.00000E-03 7 40100 d1 -0.2957( 34)E-03 0.0000E-03 8 1100 -DJK 3.1236(125)E-03 -0.0000E-03 9 50000 d2 -0.038676069( 0)E-03 -0.000000000E-03 10 2000 -DK -0.049055624( 0) -0.000000000 MICROWAVE AVG = -0.000020 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.001488 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.74402 0.74402 1 2 0.562868 1 3 -0.697521 1 4 0.158855 1 5 0.000000 1 6 0.010714 1 7 -0.571612 1 8 -0.003674 1 9 0.000000 1 10 0.000000 2 1 0.562868 2 3 -0.756905 2 4 0.104590 2 5 0.000000 2 6 -0.535333 2 7 -0.903023 2 8 0.173508 2 9 0.000000 2 10 0.000000 3 1 -0.697521 3 2 -0.756905 3 4 -0.141410 3 5 0.000000 3 6 -0.069414 3 7 0.836525 3 8 -0.049674 3 9 -0.000000 3 10 0.000000 4 1 0.158855 4 2 0.104590 4 3 -0.141410 4 5 0.000000 4 6 -0.005004 4 7 -0.109389 4 8 -0.032432 4 9 0.000000 4 10 0.000000 5 1 0.000000 5 2 0.000000 5 3 0.000000 5 4 0.000000 5 6 0.000000 5 7 0.000000 5 8 0.000000 5 9 0.000000 5 10 0.000000 6 1 0.010714 6 2 -0.535333 6 3 -0.069414 6 4 -0.005004 6 5 0.000000 6 7 0.377466 6 8 -0.522468 6 9 0.000000 6 10 0.000000 7 1 -0.571612 7 2 -0.903023 7 3 0.836525 7 4 -0.109389 7 5 0.000000 7 6 0.377466 7 8 -0.256051 7 9 0.000000 7 10 0.000000 8 1 -0.003674 8 2 0.173508 8 3 -0.049674 8 4 -0.032432 8 5 0.000000 8 6 -0.522468 8 7 -0.256051 8 9 0.000000 8 10 0.000000 9 1 0.000000 9 2 0.000000 9 3 -0.000000 9 4 0.000000 9 5 0.000000 9 6 0.000000 9 7 0.000000 9 8 0.000000 9 10 0.000000 10 1 0.000000 10 2 0.000000 10 3 0.000000 10 4 0.000000 10 5 0.000000 10 6 0.000000 10 7 0.000000 10 8 0.000000 10 9 0.000000 allylNCS 34S Conformer 1 Tue Apr 07 14:19:44 2020 allylNCS 13C1 Conformer 1 Tue Apr 07 13:59:26 2020 LINES REQUESTED= 43 NUMBER OF PARAMETERS= 10 NUMBER OF ITERATIONS= 50 MARQUARDT PARAMETER =0.0000E+000 max (OBS-CALC)/ERROR =1.0000E+006 PARAMETERS - A.PRIORI ERROR 1 1 10000 6.7780189070444E+003 1.406838E+036 A 2 2 20000 1.4859445979649E+003 4.373566E+036 B 3 3 30000 1.2322717420728E+003 4.119556E+036 C 4 4 110010000 2.6998856438017E+000 4.344782E+036 1.5(Chia 5 5 110040000 -3.0941743808290E-002 2.268165E-036 0.25(Chi 6 6 200 -1.0745232756672E-003 2.506267E+036 -DJ 7 7 1100 3.6299099354803E-003 1.339204E+036 -DJK 8 8 40100 -3.2597778089197E-004 2.865349E+036 d1 9 9 50000 -3.8676068848742E-005 1.652736E-036 d2 10 10 2000 -4.9055624000000E-002 3.047747E-036 -DK 10 parameters read, 10 independent parameters ENERGY SORT OF WANG SUB-BLOCKS PROLATE ROTOR V KMIN KMAX WTPL WTMN ESYMWT NSYM SPINS 0 0 7 1 1 99 2 1.0 BLOCK - WT - SYM - V - TSP - N - other quanta (rel. to F=0 ) 1 1 x 0 0 -1.0 1 1 x 0 1 0.0 1 1 x 0 2 1.0 2 1 c 0 0 -1.0 2 1 c 0 1 0.0 2 1 c 0 2 1.0 3 1 b 0 0 -1.0 3 1 b 0 1 0.0 3 1 b 0 2 1.0 4 1 a 0 0 -1.0 4 1 a 0 1 0.0 4 1 a 0 2 1.0 Maximum Dimension for Hamiltonian = 12 EXP.FREQ. - CALC.FREQ. - DIFF. - EXP.ERR.- EST.ERR.-AVG. CALC.FREQ. - DIFF. - WT. 1: 6 0 6 6 5 0 5 5 16008.37092 16008.37182 -0.00090 0.00200 0.00000 2: 6 0 6 5 5 0 5 4 16008.38934 16008.38995 -0.00061 0.00200 0.00000 3: 5 0 5 6 4 0 4 5 13415.77496 13415.77512 -0.00016 0.00200 0.00000 4: 5 0 5 5 4 0 4 4 13415.78279 13415.78090 0.00189 0.00200 0.00000 5: 5 0 5 4 4 0 4 3 13415.80587 13415.80637 -0.00050 0.00200 0.00000 6: 5 1 4 6 4 1 3 5 14183.55670 14183.55515 0.00155 0.00200 0.00000 7: 5 1 4 4 4 1 3 3 14183.57364 14183.57625 -0.00261 0.00200 0.00000 8: 5 1 4 5 4 1 3 4 14183.59367 14183.59361 0.00006 0.00200 0.00000 9: 5 1 5 6 4 1 4 5 12919.60652 12919.60619 0.00033 0.00200 0.00000 10: 5 1 5 4 4 1 4 3 12919.62463 12919.62513 -0.00050 0.00200 0.00000 11: 5 1 5 5 4 1 4 4 12919.64429 12919.64419 0.00010 0.00200 0.00000 12: 4 0 4 5 3 0 3 4 10784.22355 10784.22524 -0.00169 0.00200 0.00000 13: 4 0 4 4 3 0 3 3 10784.23858 10784.23588 0.00270 0.00200 0.00000 14: 4 0 4 3 3 0 3 2 10784.27748 10784.27786 -0.00038 0.00200 0.00000 15: 4 1 3 5 3 1 2 4 11361.45315 11361.45337 -0.00022 0.00200 0.00000 16: 4 1 3 3 3 1 2 2 11361.47896 11361.47867 0.00029 0.00200 0.00000 17: 4 1 3 4 3 1 2 3 11361.52530 11361.52466 0.00064 0.00200 0.00000 18: 3 0 3 4 2 0 2 3 8118.97817 8118.97836 -0.00019 0.00200 0.00000 19: 3 1 2 4 2 1 1 3 8529.31490 8529.31517 -0.00027 0.00200 0.00000 20: 4 2 3 4 3 2 2 3 10865.96807 10865.96934 -0.00127 0.00200 0.00000 21: 6 2 5 6 5 2 4 5 16268.61384 16268.61478 -0.00094 0.00200 0.00000 22: 6 2 5 5 5 2 4 4 16268.54084 16268.53963 0.00121 0.00200 0.00000 23: 6 2 4 5 5 2 3 4 16568.33993 16568.34040 -0.00047 0.00200 0.00000 24: 6 2 4 6 5 2 3 5 16568.42018 16568.42005 0.00013 0.00200 0.00000 25: 4 2 3 3 3 2 2 2 10865.65937 10865.66120 -0.00183 0.00200 0.00000 26: 4 2 3 5 3 2 2 4 10865.72612 10865.72425 0.00187 0.00200 0.00000 27: 3 1 3 2 2 1 2 1 7768.56290 7768.56322 -0.00032 0.00200 0.00000 28: 5 2 4 4 4 2 3 3 13570.87541 13570.87914 -0.00373 0.00200 0.00000 29: 5 2 4 6 4 2 3 5 13570.89257 13570.89209 0.00048 0.00200 0.00000 30: 5 2 4 5 4 2 3 4 13571.02000 13571.01992 0.00008 0.00200 0.00000 31: 4 1 4 5 3 1 3 4 10348.10013 10348.10015 -0.00002 0.00200 0.00000 32: 4 1 4 4 3 1 3 3 10348.17058 10348.17059 -0.00001 0.00200 0.00000 33: 5 2 3 6 4 2 2 5 13745.58683 13745.58646 0.00037 0.00200 0.00000 34: 5 2 3 5 4 2 2 4 13745.71774 13745.71794 -0.00020 0.00200 0.00000 35: 6 1 5 5 5 1 4 4 16992.39205 16992.39271 -0.00066 0.00200 0.00000 36: 6 1 5 6 5 1 4 5 16992.40182 16992.39952 0.00230 0.00200 0.00000 37: 5 3 3 6 4 3 2 5 13619.38499 13619.38503 -0.00004 0.00200 0.00000 38: 4 3 2 5 3 3 1 4 10889.95246 10889.95221 0.00025 0.00200 0.00000 39: 4 3 2 3 3 3 1 2 10889.74562 10889.74484 0.00078 0.00200 0.00000 40: 4 3 2 4 3 3 1 3 10890.49068 10890.48811 0.00257 0.00200 0.00000 41: 6 1 6 6 5 1 5 5 15481.79520 15481.79380 0.00140 0.00200 0.00000 42: 5 3 2 6 4 3 1 5 13623.47549 13623.47366 0.00183 0.00200 0.00000 43: 5 3 2 5 4 3 1 4 13623.74833 13623.75150 -0.00317 0.00200 0.00000 NORMALIZED DIAGONAL: 1 1.00000E+000 2 9.93104E-001 3 1.67869E-001 4 9.99948E-001 5 1.00000E+000 6 3.03878E-001 7 5.90757E-001 8 8.49024E-001 9 1.00000E+000 10 1.00000E+000 MARQUARDT PARAMETER = 0, TRUST EXPANSION = 1.00 NEW PARAMETER (EST. ERROR) -- CHANGE THIS ITERATION 1 10000 A 6778.0190(218) 0.0001 2 20000 B 1485.94460( 36) -0.00000 3 30000 C 1232.27174( 35) 0.00000 4 110010000 1.5(Chia 2.6999( 81) -0.0000 5 110040000 0.25(Chi -0.030941744( 0) 0.000000000 6 200 -DJ -1.07452(201)E-03 -0.00000E-03 7 1100 -DJK 3.6299(138)E-03 -0.0000E-03 8 40100 d1 -0.32598(314)E-03 0.00000E-03 9 50000 d2 -0.038676069( 0)E-03 0.000000000E-03 10 2000 -DK -0.049055624( 0) -0.000000000 MICROWAVE AVG = 0.000004 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.001358 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.67921 0.67921 1 2 0.067975 1 3 -0.237775 1 4 0.024266 1 5 0.000000 1 6 -0.000448 1 7 0.498010 1 8 -0.031447 1 9 0.000000 1 10 0.000000 2 1 0.067975 2 3 -0.770250 2 4 0.013591 2 5 0.000000 2 6 -0.290669 2 7 -0.246355 2 8 -0.896901 2 9 0.000000 2 10 0.000000 3 1 -0.237775 3 2 -0.770250 3 4 0.016959 3 5 0.000000 3 6 -0.314238 3 7 -0.048124 3 8 0.888499 3 9 0.000000 3 10 0.000000 4 1 0.024266 4 2 0.013591 4 3 0.016959 4 5 0.000000 4 6 -0.069420 4 7 0.007271 4 8 0.003477 4 9 0.000000 4 10 0.000000 5 1 0.000000 5 2 0.000000 5 3 0.000000 5 4 0.000000 5 6 0.000000 5 7 0.000000 5 8 0.000000 5 9 0.000000 5 10 0.000000 6 1 -0.000448 6 2 -0.290669 6 3 -0.314238 6 4 -0.069420 6 5 0.000000 6 7 0.086614 6 8 -0.019669 6 9 0.000000 6 10 0.000000 7 1 0.498010 7 2 -0.246355 7 3 -0.048124 7 4 0.007271 7 5 0.000000 7 6 0.086614 7 8 0.125691 7 9 0.000000 7 10 0.000000 8 1 -0.031447 8 2 -0.896901 8 3 0.888499 8 4 0.003477 8 5 0.000000 8 6 -0.019669 8 7 0.125691 8 9 0.000000 8 10 0.000000 9 1 0.000000 9 2 0.000000 9 3 0.000000 9 4 0.000000 9 5 0.000000 9 6 0.000000 9 7 0.000000 9 8 0.000000 9 10 0.000000 10 1 0.000000 10 2 0.000000 10 3 0.000000 10 4 0.000000 10 5 0.000000 10 6 0.000000 10 7 0.000000 10 8 0.000000 10 9 0.000000 allylNCS C1 Conformer 1 Tue Apr 07 13:59:26 2020 allylNCS 13C2 Conformer 1 Tue Apr 07 14:05:04 2020 LINES REQUESTED= 42 NUMBER OF PARAMETERS= 10 NUMBER OF ITERATIONS= 50 MARQUARDT PARAMETER =0.0000E+000 max (OBS-CALC)/ERROR =1.0000E+006 PARAMETERS - A.PRIORI ERROR 1 1 10000 6.9677745965053E+003 1.406838E+036 A 2 2 20000 1.4762001012834E+003 4.373566E+036 B 3 3 30000 1.2317060761624E+003 4.119556E+036 C 4 4 110010000 2.7100702993089E+000 4.344782E+036 1.5(Chia 5 5 110040000 -3.0941743808290E-002 1.710334E-036 0.25(Chi 6 6 200 -1.0279530868819E-003 2.506267E+036 -DJ 7 7 1100 3.5978360513253E-003 1.339204E+036 -DJK 8 8 40100 -3.0566569002532E-004 2.865349E+036 d1 9 9 50000 -3.8676068848742E-005 1.652736E-036 d2 10 10 2000 -4.9055624000000E-002 3.047747E-036 -DK 10 parameters read, 10 independent parameters ENERGY SORT OF WANG SUB-BLOCKS PROLATE ROTOR V KMIN KMAX WTPL WTMN ESYMWT NSYM SPINS 0 0 7 1 1 99 2 1.0 BLOCK - WT - SYM - V - TSP - N - other quanta (rel. to F=0 ) 1 1 x 0 0 -1.0 1 1 x 0 1 0.0 1 1 x 0 2 1.0 2 1 c 0 0 -1.0 2 1 c 0 1 0.0 2 1 c 0 2 1.0 3 1 b 0 0 -1.0 3 1 b 0 1 0.0 3 1 b 0 2 1.0 4 1 a 0 0 -1.0 4 1 a 0 1 0.0 4 1 a 0 2 1.0 Maximum Dimension for Hamiltonian = 12 EXP.FREQ. - CALC.FREQ. - DIFF. - EXP.ERR.- EST.ERR.-AVG. CALC.FREQ. - DIFF. - WT. 1: 4 0 4 5 3 0 3 4 10752.04035 10752.04132 -0.00097 0.00200 0.00000 2: 4 0 4 4 3 0 3 3 10752.05376 10752.05227 0.00149 0.00200 0.00000 3: 4 0 4 3 3 0 3 2 10752.09432 10752.09411 0.00021 0.00200 0.00000 4: 3 0 3 4 2 0 2 3 8091.71247 8091.71320 -0.00073 0.00200 0.00000 5: 3 0 3 3 2 0 2 2 8091.73651 8091.73268 0.00383 0.00200 0.00000 6: 5 0 5 6 4 0 4 5 13381.91343 13381.91327 0.00016 0.00200 0.00000 7: 5 0 5 5 4 0 4 4 13381.92129 13381.91939 0.00190 0.00200 0.00000 8: 5 0 5 4 4 0 4 3 13381.94422 13381.94461 -0.00039 0.00200 0.00000 9: 4 1 3 5 3 1 2 4 11303.80941 11303.81010 -0.00069 0.00200 0.00000 10: 4 1 3 3 3 1 2 2 11303.83707 11303.83548 0.00159 0.00200 0.00000 11: 4 1 3 4 3 1 2 3 11303.88164 11303.88173 -0.00009 0.00200 0.00000 12: 4 1 4 5 3 1 3 4 10326.96725 10326.96783 -0.00058 0.00200 0.00000 13: 4 1 4 3 3 1 3 2 10326.99125 10326.98960 0.00165 0.00200 0.00000 14: 4 1 4 4 3 1 3 3 10327.03902 10327.03860 0.00042 0.00200 0.00000 15: 6 0 6 6 5 0 5 5 15976.21897 15976.21878 0.00019 0.00200 0.00000 16: 6 0 6 5 5 0 5 4 15976.23701 15976.23663 0.00038 0.00200 0.00000 17: 3 1 3 4 2 1 2 3 7751.96410 7751.96302 0.00108 0.00200 0.00000 7751.96276 0.00134 0.5000 18: 3 1 3 2 2 1 2 1 7751.96410 7751.96250 0.00160 0.00200 0.00000 7751.96276 0.00134 0.5000 19: 3 1 3 3 2 1 2 2 7752.11975 7752.12319 -0.00344 0.00200 0.00000 20: 3 1 2 3 2 1 1 2 8485.37562 8485.37636 -0.00074 0.00200 0.00000 21: 4 2 3 5 3 2 2 4 10825.20580 10825.20969 -0.00389 0.00200 0.00000 22: 4 2 2 3 3 2 1 2 10904.42876 10904.43123 -0.00247 0.00200 0.00000 23: 4 2 2 5 3 2 1 4 10904.49740 10904.49492 0.00248 0.00200 0.00000 24: 4 2 2 4 3 2 1 3 10904.74392 10904.74371 0.00021 0.00200 0.00000 25: 5 1 5 6 4 1 4 5 12894.70732 12894.70752 -0.00020 0.00200 0.00000 26: 5 1 5 4 4 1 4 3 12894.72500 12894.72652 -0.00152 0.00200 0.00000 27: 5 1 5 5 4 1 4 4 12894.74432 12894.74574 -0.00142 0.00200 0.00000 28: 5 2 4 4 4 2 3 3 13521.38930 13521.39208 -0.00278 0.00200 0.00000 29: 5 2 4 6 4 2 3 5 13521.40622 13521.40509 0.00113 0.00200 0.00000 30: 5 2 4 5 4 2 3 4 13521.53356 13521.53345 0.00011 0.00200 0.00000 31: 6 2 5 5 5 2 4 4 16210.84497 16210.84447 0.00050 0.00200 0.00000 32: 6 2 4 5 5 2 3 4 16481.00628 16481.00644 -0.00016 0.00200 0.00000 33: 6 2 4 6 5 2 3 5 16481.08752 16481.08612 0.00140 0.00200 0.00000 34: 5 1 4 6 4 1 3 5 14113.45982 14113.45952 0.00030 0.00200 0.00000 35: 5 1 4 4 4 1 3 3 14113.47731 14113.48067 -0.00336 0.00200 0.00000 36: 5 1 4 5 4 1 3 4 14113.49788 14113.49823 -0.00035 0.00200 0.00000 37: 5 2 3 4 4 2 2 3 13678.42451 13678.42673 -0.00222 0.00200 0.00000 38: 5 2 3 6 4 2 2 5 13678.44138 13678.44010 0.00128 0.00200 0.00000 39: 5 2 3 5 4 2 2 4 13678.57314 13678.57181 0.00133 0.00200 0.00000 40: 4 2 3 3 3 2 2 2 10825.14802 10825.14640 0.00162 0.00200 0.00000 41: 4 2 3 5 3 2 2 4 10825.21213 10825.20969 0.00244 0.00200 0.00000 42: 4 2 3 4 3 2 2 3 10825.45620 10825.45574 0.00046 0.00200 0.00000 NORMALIZED DIAGONAL: 1 1.00000E+000 2 9.98692E-001 3 1.58809E-001 4 9.99966E-001 5 1.00000E+000 6 3.06778E-001 7 4.05566E-001 8 7.94204E-001 9 1.00000E+000 10 1.00000E+000 MARQUARDT PARAMETER = 0, TRUST EXPANSION = 1.00 NEW PARAMETER (EST. ERROR) -- CHANGE THIS ITERATION 1 10000 A 6967.7746(313) 0.0001 2 20000 B 1476.20010( 45) -0.00000 3 30000 C 1231.70608( 40) 0.00000 4 110010000 1.5(Chia 2.7101(130) -0.0000 5 110040000 0.25(Chi -0.030941744( 0) 0.000000000 6 200 -DJ -1.02795(225)E-03 0.00000E-03 7 1100 -DJK 3.598( 32)E-03 -0.000E-03 8 40100 d1 -0.3057( 48)E-03 0.0000E-03 9 50000 d2 -0.038676069( 0)E-03 0.000000000E-03 10 2000 -DK -0.049055624( 0) -0.000000000 MICROWAVE AVG = 0.000010 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.001671 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.83559 0.83559 1 2 -0.267886 1 3 0.096056 1 4 0.091501 1 5 0.000000 1 6 -0.143796 1 7 0.715374 1 8 0.309863 1 9 0.000000 1 10 0.000000 2 1 -0.267886 2 3 -0.840840 2 4 -0.083182 2 5 0.000000 2 6 -0.287657 2 7 -0.309187 2 8 -0.923778 2 9 0.000000 2 10 0.000000 3 1 0.096056 3 2 -0.840840 3 4 0.024649 3 5 0.000000 3 6 -0.137499 3 7 0.084188 3 8 0.908188 3 9 0.000000 3 10 0.000000 4 1 0.091501 4 2 -0.083182 4 3 0.024649 4 5 0.000000 4 6 0.021144 4 7 0.135039 4 8 0.052940 4 9 0.000000 4 10 0.000000 5 1 0.000000 5 2 0.000000 5 3 0.000000 5 4 0.000000 5 6 0.000000 5 7 0.000000 5 8 0.000000 5 9 0.000000 5 10 0.000000 6 1 -0.143796 6 2 -0.287657 6 3 -0.137499 6 4 0.021144 6 5 0.000000 6 7 -0.197787 6 8 0.088768 6 9 0.000000 6 10 0.000000 7 1 0.715374 7 2 -0.309187 7 3 0.084188 7 4 0.135039 7 5 0.000000 7 6 -0.197787 7 8 0.214725 7 9 0.000000 7 10 0.000000 8 1 0.309863 8 2 -0.923778 8 3 0.908188 8 4 0.052940 8 5 0.000000 8 6 0.088768 8 7 0.214725 8 9 0.000000 8 10 0.000000 9 1 0.000000 9 2 0.000000 9 3 0.000000 9 4 0.000000 9 5 0.000000 9 6 0.000000 9 7 0.000000 9 8 0.000000 9 10 0.000000 10 1 0.000000 10 2 0.000000 10 3 0.000000 10 4 0.000000 10 5 0.000000 10 6 0.000000 10 7 0.000000 10 8 0.000000 10 9 0.000000 allylNCS C2 Conformer 1 Tue Apr 07 14:05:04 2020 allylNCS 13C3 Conformer 1 Tue Apr 07 14:10:07 2020 LINES REQUESTED= 36 NUMBER OF PARAMETERS= 10 NUMBER OF ITERATIONS= 50 MARQUARDT PARAMETER =0.0000E+000 max (OBS-CALC)/ERROR =1.0000E+006 PARAMETERS - A.PRIORI ERROR 1 1 10000 6.8696157269166E+003 1.572833E+036 A 2 2 20000 1.4888815359130E+003 6.442097E+036 B 3 3 30000 1.2373133146149E+003 5.997421E+036 C 4 4 110010000 2.7490227506752E+000 4.722301E+036 1.5(Chia 5 5 110040000 -3.0941743808290E-002 2.268165E-036 0.25(Chi 6 6 200 -1.0109645665277E-003 3.833018E+036 -DJ 7 7 1100 2.4394506113411E-003 1.872239E+036 -DJK 8 8 40100 -3.0902486285218E-004 4.104628E+036 d1 9 9 50000 -3.8676068848742E-005 2.459656E-036 d2 10 10 2000 -4.9055624000000E-002 3.273688E-036 -DK 10 parameters read, 10 independent parameters ENERGY SORT OF WANG SUB-BLOCKS PROLATE ROTOR V KMIN KMAX WTPL WTMN ESYMWT NSYM SPINS 0 0 7 1 1 99 2 1.0 BLOCK - WT - SYM - V - TSP - N - other quanta (rel. to F=0 ) 1 1 x 0 0 -1.0 1 1 x 0 1 0.0 1 1 x 0 2 1.0 2 1 c 0 0 -1.0 2 1 c 0 1 0.0 2 1 c 0 2 1.0 3 1 b 0 0 -1.0 3 1 b 0 1 0.0 3 1 b 0 2 1.0 4 1 a 0 0 -1.0 4 1 a 0 1 0.0 4 1 a 0 2 1.0 Maximum Dimension for Hamiltonian = 12 EXP.FREQ. - CALC.FREQ. - DIFF. - EXP.ERR.- EST.ERR.-AVG. CALC.FREQ. - DIFF. - WT. 1: 4 0 4 5 3 0 3 4 10818.96407 10818.96495 -0.00088 0.00200 0.00000 2: 4 0 4 4 3 0 3 3 10818.97685 10818.97591 0.00094 0.00200 0.00000 3: 4 0 4 3 3 0 3 2 10819.01811 10819.01851 -0.00040 0.00200 0.00000 4: 5 0 5 6 4 0 4 5 13461.16932 13461.16988 -0.00056 0.00200 0.00000 5: 5 0 5 5 4 0 4 4 13461.17657 13461.17591 0.00066 0.00200 0.00000 6: 5 0 5 4 4 0 4 3 13461.20246 13461.20169 0.00077 0.00200 0.00000 7: 3 0 3 4 2 0 2 3 8144.05931 8144.05921 0.00010 0.00200 0.00000 8: 3 0 3 3 2 0 2 2 8144.08103 8144.07886 0.00217 0.00200 0.00000 9: 3 0 3 2 2 0 2 1 8144.17294 8144.17312 -0.00018 0.00200 0.00000 10: 4 1 3 5 3 1 2 4 11389.77336 11389.77440 -0.00104 0.00200 0.00000 11: 4 1 3 3 3 1 2 2 11389.80375 11389.80013 0.00362 0.00200 0.00000 12: 4 1 3 4 3 1 2 3 11389.84425 11389.84702 -0.00277 0.00200 0.00000 13: 5 1 5 6 4 1 4 5 12965.91275 12965.91293 -0.00018 0.00200 0.00000 14: 5 1 5 4 4 1 4 3 12965.93445 12965.93223 0.00222 0.00200 0.00000 15: 5 1 5 5 4 1 4 4 12965.95113 12965.95167 -0.00054 0.00200 0.00000 16: 4 1 4 4 3 1 3 3 10384.83769 10384.83792 -0.00023 0.00200 0.00000 17: 5 2 3 5 4 2 2 4 13780.76396 13780.76327 0.00069 0.00200 0.00000 18: 5 2 3 6 4 2 2 5 13780.63107 13780.62952 0.00155 0.00200 0.00000 19: 5 2 3 4 4 2 2 3 13780.61349 13780.61594 -0.00245 0.00200 0.00000 20: 6 0 6 6 5 0 5 5 16065.43593 16065.43696 -0.00103 0.00200 0.00000 21: 3 1 3 2 2 1 2 1 7795.82660 7795.82646 0.00014 0.00200 0.00000 22: 3 1 3 3 2 1 2 2 7795.98686 7795.98938 -0.00252 0.00200 0.00000 23: 3 1 3 4 2 1 2 3 7795.82660 7795.82692 -0.00032 0.00200 0.00000 24: 4 1 4 5 3 1 3 4 10384.76602 10384.76616 -0.00014 0.00200 0.00000 25: 5 1 4 6 4 1 3 5 14219.58361 14219.58199 0.00162 0.00200 0.00000 26: 5 1 4 4 4 1 3 3 14219.60276 14219.60343 -0.00067 0.00200 0.00000 27: 5 1 4 5 4 1 3 4 14219.62115 14219.62118 -0.00003 0.00200 0.00000 28: 5 2 4 6 4 2 3 5 13611.40404 13611.40353 0.00051 0.00200 0.00000 29: 5 2 4 5 4 2 3 4 13611.53319 13611.53371 -0.00052 0.00200 0.00000 30: 3 1 2 4 2 1 1 3 8550.27756 8550.27895 -0.00139 0.00200 0.00000 31: 3 1 2 2 2 1 1 1 8550.28878 8550.28617 0.00261 0.00200 0.00000 32: 3 1 2 3 2 1 1 2 8550.43965 8550.44286 -0.00321 0.00200 0.00000 33: 4 3 2 4 3 3 1 3 10921.80118 10921.79929 0.00189 0.00200 0.00000 34: 5 3 3 4 4 3 2 3 13658.25976 13658.25872 0.00104 0.00200 0.00000 35: 5 3 3 6 4 3 2 5 13658.32536 13658.32793 -0.00257 0.00200 0.00000 36: 4 2 3 5 3 2 2 4 10897.83861 10897.83799 0.00062 0.00200 0.00000 NORMALIZED DIAGONAL: 1 1.00000E+000 2 5.93719E-001 3 1.89928E-001 4 9.99616E-001 5 1.00000E+000 6 2.66232E-001 7 9.75972E-001 8 9.09310E-001 9 1.00000E+000 10 1.00000E+000 MARQUARDT PARAMETER = 0, TRUST EXPANSION = 1.00 NEW PARAMETER (EST. ERROR) -- CHANGE THIS ITERATION 1 10000 A 6869.616( 32) 0.000 2 20000 B 1488.88154( 42) 0.00000 3 30000 C 1237.31331( 37) 0.00000 4 110010000 1.5(Chia 2.7490(108) -0.0000 5 110040000 0.25(Chi -0.030941744( 0) 0.000000000 6 200 -DJ -1.0110( 32)E-03 -0.0000E-03 7 1100 -DJK 2.4395(189)E-03 -0.0000E-03 8 40100 d1 -0.3090( 45)E-03 0.0000E-03 9 50000 d2 -0.038676069( 0)E-03 -0.000000000E-03 10 2000 -DK -0.049055624( 0) -0.000000000 MICROWAVE AVG = -0.000014 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.001545 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.77241 0.77241 1 2 0.064193 1 3 -0.067423 1 4 -0.102222 1 5 0.000000 1 6 -0.308865 1 7 0.586652 1 8 0.033411 1 9 0.000000 1 10 0.000000 2 1 0.064193 2 3 -0.764053 2 4 -0.088266 2 5 0.000000 2 6 -0.451393 2 7 -0.025069 2 8 -0.908362 2 9 0.000000 2 10 0.000000 3 1 -0.067423 3 2 -0.764053 3 4 -0.037603 3 5 0.000000 3 6 -0.145664 3 7 -0.012168 3 8 0.867935 3 9 0.000000 3 10 0.000000 4 1 -0.102222 4 2 -0.088266 4 3 -0.037603 4 5 0.000000 4 6 0.212926 4 7 -0.144908 4 8 0.036810 4 9 0.000000 4 10 0.000000 5 1 0.000000 5 2 0.000000 5 3 0.000000 5 4 0.000000 5 6 0.000000 5 7 0.000000 5 8 0.000000 5 9 0.000000 5 10 0.000000 6 1 -0.308865 6 2 -0.451393 6 3 -0.145664 6 4 0.212926 6 5 0.000000 6 7 -0.319568 6 8 0.205024 6 9 0.000000 6 10 0.000000 7 1 0.586652 7 2 -0.025069 7 3 -0.012168 7 4 -0.144908 7 5 0.000000 7 6 -0.319568 7 8 0.008131 7 9 0.000000 7 10 0.000000 8 1 0.033411 8 2 -0.908362 8 3 0.867935 8 4 0.036810 8 5 0.000000 8 6 0.205024 8 7 0.008131 8 9 0.000000 8 10 0.000000 9 1 0.000000 9 2 0.000000 9 3 0.000000 9 4 0.000000 9 5 0.000000 9 6 0.000000 9 7 0.000000 9 8 0.000000 9 10 0.000000 10 1 0.000000 10 2 0.000000 10 3 0.000000 10 4 0.000000 10 5 0.000000 10 6 0.000000 10 7 0.000000 10 8 0.000000 10 9 0.000000 allylNCS C3 Conformer 1 Tue Apr 07 14:10:07 2020 allylNCS 13C4 Conformer 1 Tue Apr 07 14:13:44 2020 LINES REQUESTED= 59 NUMBER OF PARAMETERS= 10 NUMBER OF ITERATIONS= 50 MARQUARDT PARAMETER =0.0000E+000 max (OBS-CALC)/ERROR =1.0000E+006 PARAMETERS - A.PRIORI ERROR 1 1 10000 6.9599640584232E+003 1.406838E+036 A 2 2 20000 1.4972014620151E+003 4.373566E+036 B 3 3 30000 1.2459952592334E+003 4.119556E+036 C 4 4 110010000 2.7087242112063E+000 4.344782E+036 1.5(Chia 5 5 110040000 -3.0941743808290E-002 2.268165E-036 0.25(Chi 6 6 200 -1.0549629224134E-003 2.506267E+036 -DJ 7 7 1100 3.4701878574596E-003 1.339204E+036 -DJK 8 8 40100 -3.1758920229283E-004 2.865349E+036 d1 9 9 50000 -3.8676068848742E-005 1.652736E-036 d2 10 10 2000 -4.9055624000000E-002 3.047747E-036 -DK 10 parameters read, 10 independent parameters ENERGY SORT OF WANG SUB-BLOCKS PROLATE ROTOR V KMIN KMAX WTPL WTMN ESYMWT NSYM SPINS 0 0 7 1 1 99 2 1.0 BLOCK - WT - SYM - V - TSP - N - other quanta (rel. to F=0 ) 1 1 x 0 0 -1.0 1 1 x 0 1 0.0 1 1 x 0 2 1.0 2 1 c 0 0 -1.0 2 1 c 0 1 0.0 2 1 c 0 2 1.0 3 1 b 0 0 -1.0 3 1 b 0 1 0.0 3 1 b 0 2 1.0 4 1 a 0 0 -1.0 4 1 a 0 1 0.0 4 1 a 0 2 1.0 Maximum Dimension for Hamiltonian = 12 EXP.FREQ. - CALC.FREQ. - DIFF. - EXP.ERR.- EST.ERR.-AVG. CALC.FREQ. - DIFF. - WT. 1: 6 0 6 6 5 0 5 5 16172.18338 16172.18528 -0.00190 0.00200 0.00000 2: 6 0 6 5 5 0 5 4 16172.20665 16172.20327 0.00338 0.00200 0.00000 3: 5 1 5 6 4 1 4 5 13052.41720 13052.41703 0.00017 0.00200 0.00000 4: 5 1 5 4 4 1 4 3 13052.43616 13052.43602 0.00014 0.00200 0.00000 5: 5 1 5 5 4 1 4 4 13052.45412 13052.45520 -0.00108 0.00200 0.00000 6: 4 0 4 5 3 0 3 4 10888.43632 10888.43789 -0.00157 0.00200 0.00000 7: 4 0 4 4 3 0 3 3 10888.45091 10888.44873 0.00218 0.00200 0.00000 8: 4 0 4 3 3 0 3 2 10888.48902 10888.49067 -0.00165 0.00200 0.00000 9: 4 1 4 5 3 1 3 4 10453.78054 10453.78065 -0.00011 0.00200 0.00000 10: 4 1 4 3 3 1 3 2 10453.80524 10453.80241 0.00283 0.00200 0.00000 11: 4 1 4 4 3 1 3 3 10453.85152 10453.85135 0.00017 0.00200 0.00000 12: 3 0 3 4 2 0 2 3 8195.65882 8195.65931 -0.00049 0.00200 0.00000 13: 3 0 3 3 2 0 2 2 8195.68090 8195.67870 0.00220 0.00200 0.00000 14: 3 0 3 2 2 0 2 1 8195.77135 8195.77155 -0.00020 0.00200 0.00000 15: 3 1 2 4 2 1 1 3 8600.83962 8600.84008 -0.00046 0.00200 0.00000 16: 3 1 2 2 2 1 1 1 8600.84786 8600.84725 0.00061 0.00200 0.00000 17: 3 1 2 3 2 1 1 2 8601.00187 8601.00160 0.00027 0.00200 0.00000 18: 3 1 3 2 2 1 2 1 7847.46934 7847.46930 0.00004 0.00200 0.00000 7847.46956 -0.00022 0.5000 19: 3 1 3 4 2 1 2 3 7847.46934 7847.46982 -0.00048 0.00200 0.00000 7847.46956 -0.00022 0.5000 20: 3 1 3 3 2 1 2 2 7847.62851 7847.62989 -0.00138 0.00200 0.00000 21: 5 0 5 6 4 0 4 5 13549.02614 13549.02676 -0.00062 0.00200 0.00000 22: 5 0 5 5 4 0 4 4 13549.03375 13549.03274 0.00101 0.00200 0.00000 23: 5 0 5 4 4 0 4 3 13549.05695 13549.05810 -0.00115 0.00200 0.00000 24: 6 1 6 5 5 1 5 4 15642.11251 15642.11443 -0.00192 0.00200 0.00000 25: 6 1 6 6 5 1 5 5 15642.12364 15642.12266 0.00098 0.00200 0.00000 26: 4 2 3 3 3 2 2 2 10965.91941 10965.92214 -0.00273 0.00200 0.00000 27: 4 2 3 5 3 2 2 4 10965.98640 10965.98540 0.00100 0.00200 0.00000 28: 4 2 3 4 3 2 2 3 10966.23092 10966.23131 -0.00039 0.00200 0.00000 29: 4 3 1 5 3 3 0 4 10990.11014 10990.11135 -0.00121 0.00200 0.00000 30: 4 3 1 4 3 3 0 3 10990.64623 10990.64905 -0.00282 0.00200 0.00000 31: 4 2 2 5 3 2 1 4 11050.03024 11050.02896 0.00128 0.00200 0.00000 32: 4 2 2 4 3 2 1 3 11050.27705 11050.27772 -0.00067 0.00200 0.00000 33: 4 1 3 5 3 1 2 4 11457.37284 11457.37321 -0.00037 0.00200 0.00000 34: 4 1 3 3 3 1 2 2 11457.39918 11457.39858 0.00060 0.00200 0.00000 35: 4 1 3 4 3 1 2 3 11457.44485 11457.44478 0.00007 0.00200 0.00000 36: 5 2 4 6 4 2 3 5 13696.76840 13696.76734 0.00106 0.00200 0.00000 37: 5 2 4 5 4 2 3 4 13696.89615 13696.89561 0.00054 0.00200 0.00000 38: 5 3 3 6 4 3 2 5 13742.95700 13742.95376 0.00324 0.00200 0.00000 39: 5 3 3 5 4 3 2 4 13743.23232 13743.23228 0.00004 0.00200 0.00000 40: 5 3 2 4 4 3 1 3 13746.61793 13746.61952 -0.00159 0.00200 0.00000 41: 5 3 2 6 4 3 1 5 13746.68914 13746.68775 0.00139 0.00200 0.00000 42: 5 3 2 5 4 3 1 4 13746.96683 13746.96644 0.00039 0.00200 0.00000 43: 5 2 3 4 4 2 2 3 13863.10875 13863.11185 -0.00310 0.00200 0.00000 44: 5 2 3 6 4 2 2 5 13863.12626 13863.12522 0.00104 0.00200 0.00000 45: 5 2 3 5 4 2 2 4 13863.25843 13863.25698 0.00145 0.00200 0.00000 46: 5 1 4 6 4 1 3 5 14304.39631 14304.39577 0.00054 0.00200 0.00000 47: 5 1 4 4 4 1 3 3 14304.41598 14304.41692 -0.00094 0.00200 0.00000 48: 5 1 4 5 4 1 3 4 14304.43439 14304.43441 -0.00002 0.00200 0.00000 49: 6 2 5 5 5 2 4 4 16420.39186 16420.39124 0.00062 0.00200 0.00000 50: 6 2 5 6 5 2 4 5 16420.46488 16420.46668 -0.00180 0.00200 0.00000 51: 6 3 3 6 5 3 2 5 16510.37011 16510.37173 -0.00162 0.00200 0.00000 52: 6 2 4 5 5 2 3 4 16706.29448 16706.29364 0.00084 0.00200 0.00000 53: 6 2 4 6 5 2 3 5 16706.37310 16706.37340 -0.00030 0.00200 0.00000 54: 6 1 5 5 5 1 4 4 17138.87484 17138.87636 -0.00152 0.00200 0.00000 55: 6 1 5 6 5 1 4 5 17138.88429 17138.88328 0.00101 0.00200 0.00000 56: 3 2 1 2 2 2 0 1 8262.89857 8262.89935 -0.00078 0.00200 0.00000 57: 3 2 1 3 2 2 0 2 8263.80693 8263.80483 0.00210 0.00200 0.00000 58: 6 3 4 5 5 3 3 4 16500.25656 16500.25529 0.00127 0.00200 0.00000 59: 6 3 4 6 5 3 3 5 16500.44472 16500.44442 0.00030 0.00200 0.00000 NORMALIZED DIAGONAL: 1 1.00000E+000 2 9.99982E-001 3 1.84300E-001 4 9.90521E-001 5 1.00000E+000 6 3.23775E-001 7 5.84214E-001 8 8.81848E-001 9 1.00000E+000 10 1.00000E+000 MARQUARDT PARAMETER = 0, TRUST EXPANSION = 1.00 NEW PARAMETER (EST. ERROR) -- CHANGE THIS ITERATION 1 10000 A 6959.9641(214) 0.0001 2 20000 B 1497.201462(284) -0.000000 3 30000 C 1245.995259(283) 0.000000 4 110010000 1.5(Chia 2.7087( 58) -0.0000 5 110040000 0.25(Chi -0.030941744( 0) 0.000000000 6 200 -DJ -1.05496(163)E-03 0.00000E-03 7 1100 -DJK 3.4702(106)E-03 -0.0000E-03 8 40100 d1 -0.31759(250)E-03 0.00000E-03 9 50000 d2 -0.038676069( 0)E-03 0.000000000E-03 10 2000 -DK -0.049055624( 0) -0.000000000 MICROWAVE AVG = 0.000002 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.001423 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.71167 0.71167 1 2 0.150299 1 3 -0.232642 1 4 -0.021714 1 5 0.000000 1 6 -0.121635 1 7 0.495182 1 8 -0.070240 1 9 0.000000 1 10 0.000000 2 1 0.150299 2 3 -0.798348 2 4 -0.002673 2 5 0.000000 2 6 -0.260573 2 7 -0.103688 2 8 -0.889432 2 9 0.000000 2 10 0.000000 3 1 -0.232642 3 2 -0.798348 3 4 -0.030503 3 5 0.000000 3 6 -0.283400 3 7 -0.033285 3 8 0.882938 3 9 0.000000 3 10 0.000000 4 1 -0.021714 4 2 -0.002673 4 3 -0.030503 4 5 0.000000 4 6 0.059954 4 7 -0.118598 4 8 -0.011820 4 9 0.000000 4 10 0.000000 5 1 0.000000 5 2 0.000000 5 3 0.000000 5 4 0.000000 5 6 0.000000 5 7 0.000000 5 8 0.000000 5 9 0.000000 5 10 0.000000 6 1 -0.121635 6 2 -0.260573 6 3 -0.283400 6 4 0.059954 6 5 0.000000 6 7 -0.213398 6 8 -0.002838 6 9 0.000000 6 10 0.000000 7 1 0.495182 7 2 -0.103688 7 3 -0.033285 7 4 -0.118598 7 5 0.000000 7 6 -0.213398 7 8 0.036361 7 9 0.000000 7 10 0.000000 8 1 -0.070240 8 2 -0.889432 8 3 0.882938 8 4 -0.011820 8 5 0.000000 8 6 -0.002838 8 7 0.036361 8 9 0.000000 8 10 0.000000 9 1 0.000000 9 2 0.000000 9 3 0.000000 9 4 0.000000 9 5 0.000000 9 6 0.000000 9 7 0.000000 9 8 0.000000 9 10 0.000000 10 1 0.000000 10 2 0.000000 10 3 0.000000 10 4 0.000000 10 5 0.000000 10 6 0.000000 10 7 0.000000 10 8 0.000000 10 9 0.000000 allylNCS C4 Conformer 1 Tue Apr 07 14:13:44 2020 allylNCS 15N Conformer 1 Tue Apr 07 14:17:55 2020 LINES REQUESTED= 22 NUMBER OF PARAMETERS= 8 NUMBER OF ITERATIONS= 50 MARQUARDT PARAMETER =0.0000E+000 max (OBS-CALC)/ERROR =1.0000E+006 PARAMETERS - A.PRIORI ERROR 1 1 10000 6.8882007468078E+003 1.406838E+036 A 2 2 20000 1.4999825744604E+003 4.373566E+036 B 3 3 30000 1.2458053449711E+003 4.119556E+036 C 4 4 200 -1.0497411315940E-003 2.506267E+036 -DJ 5 5 1100 3.4799371233719E-003 1.339204E+036 -DJK 6 6 40100 -3.2075489796763E-004 2.865349E+036 d1 7 7 50000 -3.8676068848742E-005 1.652736E-036 d2 8 8 2000 -4.9055624000000E-002 3.047747E-036 -DK 8 parameters read, 8 independent parameters ENERGY SORT OF WANG SUB-BLOCKS PROLATE ROTOR V KMIN KMAX WTPL WTMN ESYMWT NSYM SPINS 0 0 7 1 1 99 2 1.0 BLOCK - WT - SYM - V - TSP - N - other quanta (rel. to F=0 ) 1 1 x 0 0 -1.0 2 1 x 0 1 0.0 3 1 x 0 2 1.0 4 1 c 0 0 -1.0 5 1 c 0 1 0.0 6 1 c 0 2 1.0 7 1 b 0 0 -1.0 8 1 b 0 1 0.0 9 1 b 0 2 1.0 10 1 a 0 0 -1.0 11 1 a 0 1 0.0 12 1 a 0 2 1.0 Maximum Dimension for Hamiltonian = 4 EXP.FREQ. - CALC.FREQ. - DIFF. - EXP.ERR.- EST.ERR.-AVG. CALC.FREQ. - DIFF. - WT. 1: 4 0 4 4 3 0 3 3 10895.70829 10895.70821 0.00008 0.00200 0.00000 2: 3 0 3 3 2 0 2 2 8202.19578 8202.19596 -0.00018 0.00200 0.00000 3: 5 0 5 5 4 0 4 4 13555.92635 13555.92608 0.00027 0.00200 0.00000 4: 4 1 3 4 3 1 2 3 11473.04032 11473.04049 -0.00017 0.00200 0.00000 5: 3 1 2 3 2 1 1 2 8612.91543 8612.91601 -0.00058 0.00200 0.00000 6: 3 1 3 3 2 1 2 2 7850.64279 7850.64322 -0.00043 0.00200 0.00000 7: 4 1 4 4 3 1 3 3 10457.63261 10457.63241 0.00020 0.00200 0.00000 8: 4 2 3 4 3 2 2 3 10976.17144 10976.17140 0.00004 0.00200 0.00000 9: 4 2 2 4 3 2 1 3 11063.32476 11063.32417 0.00059 0.00200 0.00000 10: 5 1 5 5 4 1 4 4 13056.69803 13056.69820 -0.00017 0.00200 0.00000 11: 5 2 4 5 4 2 3 4 13709.06218 13709.06254 -0.00036 0.00200 0.00000 12: 5 3 3 5 4 3 2 4 13756.96005 13756.95922 0.00083 0.00200 0.00000 13: 5 3 2 5 4 3 1 4 13760.92945 13760.93013 -0.00068 0.00200 0.00000 14: 5 2 3 5 4 2 2 4 13881.48740 13881.48691 0.00049 0.00200 0.00000 15: 5 1 4 5 4 1 3 4 14323.29292 14323.29263 0.00029 0.00200 0.00000 16: 6 1 6 6 5 1 5 5 15646.52733 15646.52738 -0.00005 0.00200 0.00000 17: 6 0 6 6 5 0 5 5 16177.56122 16177.56131 -0.00009 0.00200 0.00000 18: 6 2 5 6 5 2 4 5 16434.54907 16434.54854 0.00053 0.00200 0.00000 19: 6 3 4 6 5 3 3 5 16517.31289 16517.31413 -0.00124 0.00200 0.00000 20: 6 3 3 6 5 3 2 5 16527.87029 16527.86942 0.00087 0.00200 0.00000 21: 6 2 4 6 5 2 3 5 16730.62042 16730.62082 -0.00040 0.00200 0.00000 22: 6 1 5 6 5 1 4 5 17160.48056 17160.48065 -0.00009 0.00200 0.00000 NORMALIZED DIAGONAL: 1 1.00000E+000 2 9.99511E-001 3 1.80118E-001 4 2.88023E-001 5 5.73908E-001 6 8.74897E-001 7 1.00000E+000 8 1.00000E+000 MARQUARDT PARAMETER = 0, TRUST EXPANSION = 1.00 NEW PARAMETER (EST. ERROR) -- CHANGE THIS ITERATION 1 10000 A 6888.2007(314) -0.0000 2 20000 B 1499.98257( 47) -0.00000 3 30000 C 1245.80534( 45) -0.00000 4 200 -DJ -1.04974(265)E-03 0.00000E-03 5 1100 -DJK 3.4799(164)E-03 -0.0000E-03 6 40100 d1 -0.3208( 38)E-03 0.0000E-03 7 50000 d2 -0.038676069( 0)E-03 0.000000000E-03 8 2000 -DK -0.049055624( 0) 0.000000000 MICROWAVE AVG = -0.000011 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.000496 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.24803 0.24803 1 2 0.186463 1 3 -0.245544 1 4 -0.154009 1 5 0.496308 1 6 -0.092421 1 7 0.000000 1 8 0.000000 2 1 0.186463 2 3 -0.785754 2 4 -0.316321 2 5 -0.066344 2 6 -0.888898 2 7 0.000000 2 8 0.000000 3 1 -0.245544 3 2 -0.785754 3 4 -0.253813 3 5 -0.014716 3 6 0.880423 3 7 0.000000 3 8 0.000000 4 1 -0.154009 4 2 -0.316321 4 3 -0.253813 4 5 -0.289948 4 6 0.042864 4 7 0.000000 4 8 0.000000 5 1 0.496308 5 2 -0.066344 5 3 -0.014716 5 4 -0.289948 5 6 0.024471 5 7 0.000000 5 8 0.000000 6 1 -0.092421 6 2 -0.888898 6 3 0.880423 6 4 0.042864 6 5 0.024471 6 7 0.000000 6 8 0.000000 7 1 0.000000 7 2 0.000000 7 3 0.000000 7 4 0.000000 7 5 0.000000 7 6 0.000000 7 8 0.000000 8 1 0.000000 8 2 0.000000 8 3 0.000000 8 4 0.000000 8 5 0.000000 8 6 0.000000 8 7 0.000000 allylNCS 15N Conformer 1 Tue Apr 07 14:17:55 2020