____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 15a.XII.2010 Zbigniew KISIEL ______________________________________________________________________________ cyanamide ______________________________________________________________________________ NUMBER OF ATOMS = 7 (including 2 dummy atoms) NO NA NB NC NO.NA NO.NA.NB NO.NA.NB.NC MASS 1 0 0 0 0.000000 0.000000 0.000000 0.0000000 2 1 0 0 0.500000 0.000000 0.000000 0.0000000 3 2 1 0 0.500000 90.000000 0.000000 14.0032420 4 3 2 1 1.010000 55.800000 180.000000 1.0078250 5 3 2 1 1.010000 55.800000 0.000000 1.0078250 6 3 2 1 1.356600 134.320000 90.000000 12.0000000 7 6 3 2 1.163000 180.000000 180.000000 14.0032420 ! ! !------------------------------------------------------------------------------- ! parameters for a straightforward r_0 or r_es fit: !------------------------------------------------------------------------------- ! TOTAL NUMBER OF PARAMETERS: 6 Parameters to be fitted: ------------------------ R( 4, 3) = 1.010000 , and at 1 more atom(s): 5 R( 6, 3) = 1.356600 R( 7, 6) = 1.163000 A( 4, 3, 2) = 55.800000 , and at 1 more atom(s): 5 A( 6, 3, 2) = 134.320000 A( 7, 6, 3) = 176.960000 ! !------------------------------------------------------------------------------- ! mean ground state = (0+ + 0-)/2 constants with CCSD(T)/cc-pVQZ corrections Be-B^A: ! ! (all known constants including separate B and C for the two 15N NH2CN ! species based on additional lines from Jabs spectra) ! !------------------------------------------------------------------------------- NO OF CONSTANTS TO FIT TO: 36 A exp =308297.81100 corr =306622.53450 (dB = -1675.27650) B exp = 10121.71630 corr = 10143.06350 (dB = 21.34720) C exp = 9865.78058 corr = 9908.04278 (dB = 42.26220) Isotopic species 2: A exp =212394.45500 corr =211419.56930 (dB = -974.88570) B exp = 9601.67486 corr = 9624.74996 (dB = 23.07510) C exp = 9259.84991 corr = 9303.88121 (dB = 44.03130) Isotopic species 3: A exp =156875.86700 corr =156644.43160 (dB = -231.43540) B exp = 9154.97064 corr = 9178.04394 (dB = 23.07330) C exp = 8747.29479 corr = 8791.00518 (dB = 43.71039) Isotopic species 4: A exp =156870.95000 corr =156641.61810 (dB = -229.33190) B exp = 9147.11045 corr = 9170.06525 (dB = 22.95480) C exp = 8740.08880 corr = 8783.67900 (dB = 43.59020) Isotopic species 5: A exp =156866.55000 corr =156633.76810 (dB = -232.78190) B exp = 8856.17295 corr = 8878.44445 (dB = 22.27150) C exp = 8474.09125 corr = 8515.78165 (dB = 41.69040) Isotopic species 6: A exp =156545.80000 corr =156274.41980 (dB = -271.38020) B exp = 8954.48150 corr = 8976.20750 (dB = 21.72600) C exp = 8565.14830 corr = 8606.80120 (dB = 41.65290) Isotopic species 7: A exp =212369.70000 corr =211393.85900 (dB = -975.84100) B exp = 9595.65680 corr = 9618.59190 (dB = 22.93510) C exp = 9254.19330 corr = 9298.09140 (dB = 43.89810) Isotopic species 8: A exp =212353.90000 corr =211377.15440 (dB = -976.74560) B exp = 9290.16370 corr = 9312.43490 (dB = 22.27120) C exp = 8969.69250 corr = 9011.67250 (dB = 41.98000) Isotopic species 9: A exp =211768.90000 corr =210741.19990 (dB = -1027.70010) B exp = 9368.24140 corr = 9389.75670 (dB = 21.51530) C exp = 9042.58760 corr = 9084.22560 (dB = 41.63800) Isotopic species 10: A exp =308297.00000 corr =306621.28140 (dB = -1675.71860) B exp = 10117.57920 corr = 10138.75110 (dB = 21.17190) C exp = 9861.84600 corr = 9903.95800 (dB = 42.11200) Isotopic species 11: B exp = 9795.06135 corr = 9815.66815 (dB = 20.60680) C exp = 9555.08645 corr = 9595.34735 (dB = 40.26090) Isotopic species 12: B exp = 9845.62100 corr = 9865.32940 (dB = 19.70840) C exp = 9603.67985 corr = 9643.31485 (dB = 39.63500) Isotopic species 13: B exp = 9523.26500 corr = 9542.28360 (dB = 19.01860) C exp = 9296.62410 corr = 9334.34870 (dB = 37.72460) ! !------------------------------------------------------------------------------- ! Definitions of isotopic species !------------------------------------------------------------------------------- ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 4 4 2.0141018 ! ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 4 4 2.0141018 atom no.,parameter no.,value 5 4 2.0141018 ! ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 4 4 2.0141018 atom no.,parameter no.,value 5 4 2.0141018 atom no.,parameter no.,value 6 4 13.0033548 ! ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 4 4 2.0141018 atom no.,parameter no.,value 5 4 2.0141018 atom no.,parameter no.,value 7 4 15.0001089 ! ISOTOPIC SPECIES 6, changes from parent species: atom no.,parameter no.,value 4 4 2.0141018 atom no.,parameter no.,value 5 4 2.0141018 atom no.,parameter no.,value 3 4 15.0001089 ! ISOTOPIC SPECIES 7, changes from parent species: atom no.,parameter no.,value 4 4 2.0141018 atom no.,parameter no.,value 6 4 13.0033548 ! ISOTOPIC SPECIES 8, changes from parent species: atom no.,parameter no.,value 4 4 2.0141018 atom no.,parameter no.,value 7 4 15.0001089 ! ISOTOPIC SPECIES 9, changes from parent species: atom no.,parameter no.,value 4 4 2.0141018 atom no.,parameter no.,value 3 4 15.0001089 ! ISOTOPIC SPECIES 10, changes from parent species: atom no.,parameter no.,value 6 4 13.0033548 ! ISOTOPIC SPECIES 11, changes from parent species: atom no.,parameter no.,value 7 4 15.0001089 ! ISOTOPIC SPECIES 12, changes from parent species: atom no.,parameter no.,value 3 4 15.0001089 ! ISOTOPIC SPECIES 13, changes from parent species: atom no.,parameter no.,value 3 4 15.0001089 atom no.,parameter no.,value 7 4 15.0001089 ------------------------------------------------------------------------------ ITERATION 7 ------------------------------------------------------------------------------ Isot.species 1: A =306853.58881 B = 10142.94966 C = 9908.11298 I.a = 1.64697 I.b = 49.82565 I.c = 51.00659 Isot.species 2: A =211397.36608 B = 9624.72118 C = 9303.85199 I.a = 2.39066 I.b = 52.50843 I.c = 54.31933 Isot.species 3: A =156627.79156 B = 9178.09599 C = 8790.96530 I.a = 3.22662 I.b = 55.06360 I.c = 57.48845 Isot.species 4: A =156622.23981 B = 9170.06981 C = 8783.61912 I.a = 3.22674 I.b = 55.11180 I.c = 57.53654 Isot.species 5: A =156612.59627 B = 8878.51212 C = 8515.78723 I.a = 3.22694 I.b = 56.92159 I.c = 59.34613 Isot.species 6: A =156284.40411 B = 8976.34149 C = 8606.73904 I.a = 3.23371 I.b = 56.30122 I.c = 58.71899 Isot.species 7: A =211375.63747 B = 9618.53915 C = 9298.03847 I.a = 2.39090 I.b = 52.54218 I.c = 54.35329 Isot.species 8: A =211360.03394 B = 9312.41489 C = 9011.67612 I.a = 2.39108 I.b = 54.26938 I.c = 56.08047 Isot.species 9: A =210767.28321 B = 9389.79097 C = 9084.20902 I.a = 2.39781 I.b = 53.82218 I.c = 55.63269 Isot.species 10: A =306853.53198 B = 10138.63917 C = 9903.99980 I.a = 1.64697 I.b = 49.84683 I.c = 51.02777 Isot.species 11: A =306842.90353 B = 9815.52577 C = 9595.45182 I.a = 1.64703 I.b = 51.48772 I.c = 52.66860 Isot.species 12: A =306377.05783 B = 9865.27487 C = 9643.45049 I.a = 1.64953 I.b = 51.22807 I.c = 52.40645 Isot.species 13: A =306367.44595 B = 9542.19812 C = 9334.52082 I.a = 1.64958 I.b = 52.96254 I.c = 54.14086 I.obs, I.obs-calc and derivatives: 1.64821 0.00124 ... 3.262 0.008 0.002 0.021 -0.009 0.004 49.82509 -0.00056 ... 3.201 40.096 36.590 -0.084 0.032 -0.001 51.00695 0.00036 ... 5.561 40.088 36.588 -0.040 0.041 -0.005 2.39041 -0.00025 ... 4.713 0.014 0.019 0.032 -0.013 0.008 52.50827 -0.00016 ... 4.714 42.049 37.636 -0.121 0.049 -0.007 54.31916 -0.00017 ... 8.310 42.043 37.646 -0.061 0.058 -0.011 3.22628 -0.00034 ... 6.382 0.014 0.013 0.045 -0.016 0.010 55.06391 0.00031 ... 6.105 43.920 38.663 -0.161 0.061 -0.009 57.48819 -0.00026 ... 10.960 43.906 38.650 -0.075 0.077 -0.020 3.22634 -0.00040 ... 6.382 0.014 0.013 0.045 -0.016 0.010 55.11182 0.00003 ... 6.122 44.098 38.525 -0.162 0.061 -0.009 57.53614 -0.00039 ... 10.977 44.084 38.512 -0.076 0.078 -0.020 3.22650 -0.00044 ... 6.383 0.014 0.013 0.045 -0.016 0.010 56.92202 0.00043 ... 6.209 45.022 40.498 -0.164 0.063 -0.010 59.34617 0.00004 ... 11.062 45.008 40.486 -0.078 0.079 -0.020 3.23392 0.00021 ... 6.396 0.015 0.012 0.045 -0.016 0.010 56.30206 0.00084 ... 6.025 45.217 39.360 -0.159 0.060 -0.009 58.71856 -0.00042 ... 10.865 45.203 39.349 -0.073 0.076 -0.019 2.39070 -0.00021 ... 4.714 0.014 0.019 0.032 -0.013 0.008 52.54189 -0.00029 ... 4.726 42.192 37.518 -0.122 0.049 -0.006 54.35298 -0.00031 ... 8.322 42.187 37.528 -0.061 0.059 -0.011 2.39089 -0.00019 ... 4.715 0.014 0.018 0.032 -0.013 0.008 54.26927 -0.00012 ... 4.792 43.085 39.403 -0.123 0.050 -0.007 56.08049 0.00002 ... 8.388 43.079 39.413 -0.063 0.060 -0.012 2.39810 0.00030 ... 4.728 0.015 0.017 0.032 -0.013 0.007 53.82238 0.00020 ... 4.644 43.417 38.373 -0.120 0.048 -0.006 55.63259 -0.00010 ... 8.239 43.412 38.383 -0.059 0.057 -0.011 1.64822 0.00125 ... 3.262 0.008 0.002 0.021 -0.009 0.004 49.84628 -0.00055 ... 3.207 40.206 36.494 -0.085 0.032 -0.001 51.02798 0.00022 ... 5.567 40.198 36.492 -0.040 0.041 -0.005 51.48697 -0.00075 ... 3.252 41.065 38.286 -0.086 0.033 -0.001 52.66917 0.00057 ... 5.612 41.058 38.284 -0.041 0.042 -0.005 51.22779 -0.00028 ... 3.156 41.542 37.368 -0.083 0.031 0.000 52.40719 0.00074 ... 5.511 41.534 37.367 -0.038 0.041 -0.005 52.96206 -0.00047 ... 3.207 42.570 39.121 -0.085 0.032 0.000 54.14186 0.00100 ... 5.561 42.562 39.120 -0.040 0.041 -0.005 ______________________________________________________________________________ FINAL RESULTS OF LEAST SQUARES FIT: R( 4, 3) = 1.005904 +- 0.000097 NH also at N= 5 R( 6, 3) = 1.346968 +- 0.000212 N-C R( 7, 6) = 1.159445 +- 0.000212 CN A( 4, 3, 2) = 56.370223 +- 0.007742 HNH/2 also at N= 5 A( 6, 3, 2) = 137.220560 +- 0.089839 pyramidal A( 7, 6, 3) = 178.223927 +- 0.174306 NCN 176. Chi-squared = 0.0000090533 Deviation of fit = 0.000549 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 1.64821 1.64697 0.00124 306622.5345 306853.5888 -231.0543 1 b 49.82509 49.82565 -0.00056 10143.0635 10142.9497 0.1138 1 c 51.00695 51.00659 0.00036 9908.0428 9908.1130 -0.0702 2 a 2.39041 2.39066 -0.00025 211419.5693 211397.3661 22.2032 2 b 52.50827 52.50843 -0.00016 9624.7500 9624.7212 0.0288 2 c 54.31916 54.31933 -0.00017 9303.8812 9303.8520 0.0292 3 a 3.22628 3.22662 -0.00034 156644.4316 156627.7916 16.6400 3 b 55.06391 55.06360 0.00031 9178.0439 9178.0960 -0.0520 3 c 57.48819 57.48845 -0.00026 8791.0052 8790.9653 0.0399 4 a 3.22634 3.22674 -0.00040 156641.6181 156622.2398 19.3783 4 b 55.11182 55.11180 0.00003 9170.0652 9170.0698 -0.0046 4 c 57.53614 57.53654 -0.00039 8783.6790 8783.6191 0.0599 5 a 3.22650 3.22694 -0.00044 156633.7681 156612.5963 21.1718 5 b 56.92202 56.92159 0.00043 8878.4445 8878.5121 -0.0677 5 c 59.34617 59.34613 0.00004 8515.7816 8515.7872 -0.0056 6 a 3.23392 3.23371 0.00021 156274.4198 156284.4041 -9.9843 6 b 56.30206 56.30122 0.00084 8976.2075 8976.3415 -0.1340 6 c 58.71856 58.71899 -0.00042 8606.8012 8606.7390 0.0622 7 a 2.39070 2.39090 -0.00021 211393.8590 211375.6375 18.2215 7 b 52.54189 52.54218 -0.00029 9618.5919 9618.5392 0.0527 7 c 54.35298 54.35329 -0.00031 9298.0914 9298.0385 0.0529 8 a 2.39089 2.39108 -0.00019 211377.1544 211360.0339 17.1205 8 b 54.26927 54.26938 -0.00012 9312.4349 9312.4149 0.0200 8 c 56.08049 56.08047 0.00002 9011.6725 9011.6761 -0.0036 9 a 2.39810 2.39781 0.00030 210741.1999 210767.2832 -26.0833 9 b 53.82238 53.82218 0.00020 9389.7567 9389.7910 -0.0343 9 c 55.63259 55.63269 -0.00010 9084.2256 9084.2090 0.0166 10 a 1.64822 1.64697 0.00125 306621.2814 306853.5320 -232.2506 10 b 49.84628 49.84683 -0.00055 10138.7511 10138.6392 0.1119 10 c 51.02798 51.02777 0.00022 9903.9580 9903.9998 -0.0418 11 b 51.48697 51.48772 -0.00075 9815.6681 9815.5258 0.1424 11 c 52.66917 52.66860 0.00057 9595.3474 9595.4518 -0.1045 12 b 51.22779 51.22807 -0.00028 9865.3294 9865.2749 0.0545 12 c 52.40719 52.40645 0.00074 9643.3149 9643.4505 -0.1356 13 b 52.96206 52.96254 -0.00047 9542.2836 9542.1981 0.0855 13 c 54.14186 54.14086 0.00100 9334.3487 9334.5208 -0.1721 Correlation coefficients: 1 2 3 4 5 6 1: R( 4, 3) 1.000 2: R( 6, 3) 0.027 1.000 3: R( 7, 6) 0.173 -0.973 1.000 4: A( 4, 3, 2) -0.939 -0.001 -0.192 1.000 5: A( 6, 3, 2) -0.898 -0.341 0.121 0.869 1.000 6: A( 7, 6, 3) -0.904 -0.303 0.081 0.868 0.996 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -1.578650 -0.500000 -0.273310 0.0000000 2 -1.578650 0.000000 -0.273310 0.0000000 3 -1.198959 0.000000 0.052012 14.0032420 4 -1.622006 0.837549 -0.310458 1.0078250 5 -1.622006 -0.837549 -0.310458 1.0078250 6 0.147026 0.000000 0.000558 12.0000000 7 1.306441 0.000000 -0.007803 14.0032420 ______________________________________________________________________________