l601.orbital.openshell

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l601.orbital.openshell
name l601.orbital.openshell
pattern \s+Alpha\sMolecular\sOrbital\sCoefficients.*
endPattern \s+ALPHA\s+DENSITY\s+MATRIX.*
endOffset 0
repeat *
xml:base l601/l601.orbital.openshell.xml

Input.

        Alpha Molecular Orbital Coefficients
                          1         2         3         4         5
                       (A)--O    (A)--O    (A)--O    (A)--O    (A)--O
    EIGENVALUES --   -19.12263 -10.20803 -10.17915 -10.17756 -10.17534
  1 1   C  1S         -0.00001   0.00001   0.00107   0.03782   0.99226
  2        2S         -0.00005   0.00021   0.00021   0.00131   0.05012
  3        2PX        -0.00002  -0.00015   0.00005   0.00003  -0.00005
  4        2PY         0.00001   0.00002   0.00010   0.00007   0.00008
  5        2PZ         0.00003  -0.00002   0.00001   0.00000   0.00000
  6        3S          0.00025  -0.00268  -0.00173   0.00644  -0.02158
  7        3PX         0.00014  -0.00081  -0.00063  -0.00030  -0.00101
  8        3PY        -0.00025   0.00105   0.00080  -0.00291   0.00183
  9        3PZ        -0.00026   0.00001  -0.00016  -0.00003  -0.00022
 10        4XX        -0.00002  -0.00006  -0.00001  -0.00063  -0.00887
 11        4YY        -0.00002   0.00002  -0.00007  -0.00075  -0.00879
 12        4ZZ        -0.00004  -0.00005  -0.00005  -0.00058  -0.00852
 13        4XY         0.00000   0.00002  -0.00002  -0.00016  -0.00010
 14        4XZ         0.00001   0.00002   0.00001  -0.00001  -0.00008
 15        4YZ        -0.00001   0.00000   0.00000  -0.00003  -0.00001
 16 2   C  1S          0.00001   0.00307  -0.00038   0.00040   0.01617
 17        2S          0.00012  -0.00068  -0.00027   0.00025   0.00022
 18        2PX         0.00003   0.00003   0.00001   0.00010   0.00007
 19        2PY        -0.00006  -0.00002   0.00001   0.00005   0.00001
 20        2PZ        -0.00001   0.00005   0.00000   0.00002   0.00002
 21        3S          0.00030   0.00953   0.00265  -0.00268   0.00710
 22        3PX         0.00009   0.00029  -0.00026   0.00037  -0.00272
 23        3PY         0.00031  -0.00389  -0.00098   0.00127  -0.00123
 24        3PZ         0.00005  -0.00060   0.00004   0.00015  -0.00048
 25        4XX        -0.00004  -0.00033  -0.00004  -0.00005  -0.00065
 26        4YY        -0.00001  -0.00037  -0.00006  -0.00002  -0.00034
 27        4ZZ         0.00002  -0.00031  -0.00010  -0.00005  -0.00040
 28        4XY         0.00007   0.00015  -0.00003  -0.00002   0.00003
 29        4XZ         0.00003  -0.00002   0.00002   0.00000  -0.00006
 30        4YZ        -0.00001   0.00006  -0.00001  -0.00001   0.00000
 31 3   C  1S          0.00000   0.99310  -0.00008   0.00005  -0.00002
 32        2S          0.00013   0.05130  -0.00002  -0.00034   0.00012
 33        2PX         0.00016   0.00033   0.00009   0.00006   0.00011
 34        2PY         0.00000  -0.00019   0.00009  -0.00003  -0.00007
 35        2PZ        -0.00024  -0.00024  -0.00001   0.00002   0.00000
 36        3S         -0.00090  -0.02898  -0.00153   0.00342  -0.00285
 37        3PX        -0.00042   0.00303   0.00139  -0.00138   0.00143
 38        3PY        -0.00041   0.00079  -0.00118   0.00024   0.00011
 39        3PZ         0.00061   0.00195   0.00011  -0.00051   0.00011
 40        4XX         0.00020  -0.00882  -0.00005  -0.00010  -0.00001
 41        4YY         0.00007  -0.00866   0.00007  -0.00004  -0.00001
 42        4ZZ         0.00021  -0.00867  -0.00007  -0.00015  -0.00005
 43        4XY        -0.00002   0.00012   0.00000   0.00000   0.00002
 44        4XZ        -0.00015   0.00011  -0.00002  -0.00001  -0.00002
 45        4YZ         0.00002   0.00003   0.00000   0.00000   0.00000
 46 4   C  1S          0.00004   0.01010   0.01008  -0.00072  -0.00039
 47        2S          0.00025  -0.00027   0.00008   0.00008  -0.00029
 48        2PX         0.00003  -0.00001   0.00018   0.00010   0.00006
 49        2PY        -0.00001  -0.00029  -0.00007  -0.00004  -0.00007
 50        2PZ        -0.00002   0.00001   0.00004   0.00003   0.00001
 51        3S         -0.00081   0.01062   0.00646  -0.00314   0.00299
 52        3PX        -0.00058   0.00040  -0.00416   0.00081  -0.00100
 53        3PY        -0.00023   0.00599   0.00098  -0.00114   0.00150
 54        3PZ         0.00012  -0.00046  -0.00081   0.00021  -0.00018
 55        4XX        -0.00004  -0.00034  -0.00056   0.00001  -0.00003
 56        4YY         0.00001  -0.00037  -0.00026   0.00002  -0.00006
 57        4ZZ         0.00003  -0.00034  -0.00036   0.00000  -0.00012
 58        4XY        -0.00008  -0.00008  -0.00005   0.00001   0.00005
 59        4XZ         0.00006   0.00001  -0.00005   0.00001   0.00002
 60        4YZ         0.00001  -0.00005  -0.00001   0.00001   0.00001
 61 5   C  1S         -0.00001   0.00000   0.99147  -0.05642   0.00116
 62        2S         -0.00004   0.00016   0.05011  -0.00342   0.00031
 63        2PX        -0.00002  -0.00018  -0.00005   0.00005   0.00002
 64        2PY        -0.00001  -0.00004  -0.00013  -0.00007  -0.00011
 65        2PZ         0.00004  -0.00002   0.00000   0.00001   0.00000
 66        3S          0.00009  -0.00266  -0.02215   0.00844  -0.00298
 67        3PX         0.00001  -0.00005  -0.00145  -0.00048  -0.00066
 68        3PY         0.00016  -0.00181  -0.00191   0.00300  -0.00133
 69        3PZ        -0.00036   0.00009  -0.00026  -0.00011  -0.00012
 70        4XX        -0.00001  -0.00002  -0.00886   0.00020   0.00001
 71        4YY        -0.00002  -0.00004  -0.00879   0.00011  -0.00005
 72        4ZZ        -0.00003  -0.00006  -0.00853   0.00024  -0.00004
 73        4XY         0.00000  -0.00006   0.00007   0.00017  -0.00002
 74        4XZ         0.00001   0.00003  -0.00008  -0.00001   0.00001
 75        4YZ         0.00001  -0.00001   0.00001   0.00003   0.00000
 76 6   C  1S          0.00000  -0.00019   0.05605   0.99080  -0.03821
 77        2S          0.00003  -0.00033   0.00226   0.05003  -0.00251
 78        2PX        -0.00001  -0.00003  -0.00005  -0.00010  -0.00003
 79        2PY         0.00000   0.00000   0.00004  -0.00003  -0.00006
 80        2PZ        -0.00001   0.00002  -0.00001  -0.00002  -0.00001
 81        3S         -0.00033   0.00294   0.00596  -0.02147   0.00804
 82        3PX        -0.00015   0.00119   0.00228  -0.00200   0.00232
 83        3PY         0.00000  -0.00033  -0.00174   0.00014   0.00180
 84        3PZ         0.00020   0.00001   0.00048  -0.00038   0.00044
 85        4XX        -0.00001  -0.00011  -0.00076  -0.00872   0.00008
 86        4YY         0.00000  -0.00002  -0.00094  -0.00893  -0.00011
 87        4ZZ        -0.00001  -0.00013  -0.00073  -0.00851   0.00007
 88        4XY         0.00000  -0.00001   0.00013  -0.00001  -0.00013
 89        4XZ         0.00000   0.00002  -0.00001  -0.00005   0.00000
 90        4YZ         0.00000  -0.00001   0.00003   0.00000  -0.00002
 91 7   H  1S          0.00004   0.00007   0.00006  -0.00023   0.00004
 92        2S          0.00014  -0.00006  -0.00008   0.00007   0.00273
 93        3PX         0.00000   0.00003   0.00002  -0.00001  -0.00008
 94        3PY         0.00000  -0.00004  -0.00003   0.00002   0.00007
 95        3PZ        -0.00001   0.00000   0.00001  -0.00005   0.00022
 96 8   H  1S         -0.00005  -0.00023  -0.00007   0.00009  -0.00024
 97        2S         -0.00010   0.00014   0.00001  -0.00011   0.00001
 98        3PX         0.00001   0.00002   0.00001  -0.00001   0.00002
 99        3PY        -0.00001   0.00002   0.00001  -0.00004   0.00002
100        3PZ         0.00002  -0.00005  -0.00003   0.00000  -0.00005
101 9   H  1S         -0.00005   0.00016   0.00005  -0.00003   0.00009
102        2S          0.00010   0.00281  -0.00012   0.00014  -0.00005
103        3PX        -0.00001   0.00006  -0.00004   0.00002  -0.00004
104        3PY         0.00001   0.00001   0.00004  -0.00001  -0.00001
105        3PZ         0.00006   0.00018   0.00000  -0.00004   0.00000
106 10  H  1S          0.00008   0.00005  -0.00001  -0.00001   0.00005
107        2S          0.00013   0.00123   0.00068  -0.00003   0.00047
108        3PX         0.00005  -0.00006   0.00005  -0.00003  -0.00001
109        3PY         0.00001   0.00006   0.00007   0.00002   0.00002
110        3PZ        -0.00001   0.00000   0.00001  -0.00001   0.00000
111 11  H  1S          0.00004   0.00007   0.00004  -0.00023   0.00010
112        2S          0.00011  -0.00009   0.00266  -0.00021  -0.00010
113        3PX         0.00000   0.00001  -0.00007   0.00000   0.00002
114        3PY         0.00001   0.00007  -0.00006  -0.00002   0.00004
115        3PZ        -0.00001   0.00001   0.00023  -0.00007   0.00002
116 12  H  1S         -0.00001  -0.00004  -0.00023   0.00004  -0.00024
117        2S         -0.00006   0.00012   0.00015   0.00273  -0.00015
118        3PX         0.00000   0.00000  -0.00001  -0.00012   0.00000
119        3PY         0.00000   0.00000  -0.00001   0.00000   0.00001
120        3PZ         0.00000  -0.00004  -0.00005   0.00021  -0.00007
121 13  H  1S          0.00004  -0.00010  -0.00023   0.00004  -0.00023
122        2S          0.00004  -0.00004   0.00016   0.00274  -0.00014
123        3PX         0.00001  -0.00004  -0.00002  -0.00003  -0.00003
124        3PY         0.00000   0.00001  -0.00001   0.00000   0.00001
125        3PZ         0.00000   0.00003   0.00004  -0.00023   0.00006
126 14  H  1S         -0.00004   0.00009   0.00005  -0.00023   0.00010
127        2S         -0.00013  -0.00018   0.00268  -0.00019  -0.00009
128        3PX        -0.00001  -0.00001   0.00002  -0.00002   0.00003
129        3PY        -0.00002   0.00006  -0.00006  -0.00002   0.00004
130        3PZ         0.00001  -0.00002  -0.00024   0.00007  -0.00001
131 15  H  1S         -0.00004   0.00012   0.00006  -0.00023   0.00004
132        2S         -0.00002  -0.00006  -0.00009   0.00007   0.00273
133        3PX        -0.00001   0.00001   0.00003  -0.00003   0.00001
134        3PY         0.00002  -0.00004  -0.00003   0.00002   0.00006
135        3PZ         0.00002  -0.00001   0.00000   0.00005  -0.00023
136 16  H  1S          0.00007  -0.00032  -0.00006   0.00009  -0.00024
137        2S         -0.00047  -0.00019   0.00006  -0.00003   0.00005
138        3PX        -0.00001   0.00006   0.00000  -0.00002   0.00000
139        3PY         0.00006   0.00000   0.00001  -0.00004   0.00003
140        3PZ        -0.00003   0.00008   0.00003  -0.00001   0.00006
141 17  O  1S          0.99275  -0.00016   0.00002   0.00000   0.00002
142        2S          0.02609  -0.00049   0.00008   0.00000   0.00009
143        2PX         0.00040   0.00008  -0.00004   0.00000  -0.00004
144        2PY        -0.00004   0.00000   0.00000   0.00000   0.00001
145        2PZ         0.00098  -0.00005   0.00001  -0.00002   0.00001
146        3S          0.01153   0.00450  -0.00037  -0.00016  -0.00031
147        3PX        -0.00028  -0.00118   0.00021   0.00016   0.00020
148        3PY         0.00004   0.00004   0.00004  -0.00001  -0.00003
149        3PZ         0.00021   0.00052  -0.00006   0.00004  -0.00002
150        4XX        -0.00798  -0.00045   0.00008  -0.00003   0.00010
151        4YY        -0.00802  -0.00031   0.00008   0.00001   0.00007
152        4ZZ        -0.00808  -0.00052   0.00006   0.00002   0.00008
153        4XY         0.00001  -0.00002  -0.00004   0.00001   0.00002
154        4XZ         0.00012   0.00035   0.00003  -0.00001   0.00004
155        4YZ        -0.00001  -0.00001   0.00001   0.00000   0.00000
156 18  H  1S          0.00025  -0.00004  -0.00009  -0.00001  -0.00010
157        2S         -0.00127   0.00033  -0.00010   0.00003  -0.00009
158        3PX         0.00025  -0.00011   0.00004  -0.00001   0.00005
159        3PY        -0.00001   0.00000   0.00001   0.00000   0.00000
160        3PZ         0.00006   0.00006   0.00000   0.00001   0.00001
                          6         7         8         9        10
                       (A)--O    (A)--O    (A)--O    (A)--O    (A)--O
    EIGENVALUES --   -10.16985 -10.16673  -1.01062  -0.81810  -0.74345
  1 1   C  1S         -0.01657   0.00028  -0.00386  -0.07181  -0.12375
  2        2S         -0.00142  -0.00020   0.00713   0.13563   0.23725
  3        2PX        -0.00006  -0.00002   0.00386   0.01680  -0.00733
  4        2PY         0.00002   0.00003  -0.00154  -0.02691  -0.01541
  5        2PZ        -0.00001   0.00000   0.00090   0.00451  -0.00136
  6        3S          0.00758   0.00182   0.00194   0.09639   0.19629
  7        3PX         0.00279   0.00052   0.00030   0.00151  -0.00109
  8        3PY        -0.00119  -0.00075  -0.00021  -0.00547  -0.00359
  9        3PZ         0.00053   0.00012  -0.00227  -0.00077   0.00136
 10        4XX        -0.00034  -0.00005   0.00046   0.00137  -0.00164
 11        4YY        -0.00007  -0.00006  -0.00026  -0.00024  -0.00260
 12        4ZZ        -0.00012  -0.00011  -0.00043  -0.00525  -0.00698
 13        4XY        -0.00003   0.00002   0.00004   0.00174   0.00449
 14        4XZ        -0.00006   0.00002   0.00034   0.00161   0.00116
 15        4YZ        -0.00001   0.00001  -0.00007   0.00025   0.00082
 16 2   C  1S          0.99295   0.00075  -0.02011  -0.07648  -0.05523
 17        2S          0.05059   0.00013   0.03659   0.14397   0.10649
 18        2PX         0.00005  -0.00002   0.01645  -0.01611  -0.05733
 19        2PY         0.00004   0.00007  -0.02171  -0.03730   0.03405
 20        2PZ         0.00012   0.00001  -0.00269   0.00283  -0.01556
 21        3S         -0.02290  -0.00216   0.02950   0.10380   0.08582
 22        3PX         0.00089   0.00055   0.00266  -0.00809  -0.00865
 23        3PY         0.00245   0.00091  -0.00588  -0.00309   0.00790
 24        3PZ         0.00020   0.00002  -0.00411   0.00227  -0.00311
 25        4XX        -0.00894   0.00001   0.00047  -0.00008   0.00606
 26        4YY        -0.00886   0.00003   0.00347   0.00122  -0.00862
 27        4ZZ        -0.00863  -0.00004  -0.00172  -0.00567  -0.00259
 28        4XY         0.00005   0.00000  -0.00341  -0.00163   0.00213
 29        4XZ        -0.00006   0.00001   0.00003   0.00204   0.00139
 30        4YZ         0.00003   0.00000   0.00018  -0.00098   0.00091
 31 3   C  1S         -0.00351  -0.01064  -0.08532  -0.09099   0.07438
 32        2S         -0.00083  -0.00096   0.16118   0.17579  -0.14729
 33        2PX         0.00005   0.00011   0.06929  -0.08504   0.03276
 34        2PY        -0.00013   0.00027  -0.01050  -0.03239   0.11384
 35        2PZ         0.00005   0.00008  -0.06163   0.01814  -0.01951
 36        3S          0.00850   0.00572   0.04514   0.12430  -0.10614
 37        3PX        -0.00276  -0.00320   0.00274  -0.01244   0.00355
 38        3PY         0.00256  -0.00096  -0.00203   0.00271   0.01683
 39        3PZ        -0.00068  -0.00048   0.01348   0.00363  -0.00485
 40        4XX        -0.00024  -0.00010   0.00629  -0.00749   0.00791
 41        4YY        -0.00047  -0.00022  -0.00800   0.00553  -0.00118
 42        4ZZ        -0.00027  -0.00020  -0.00070  -0.00882   0.00555
 43        4XY         0.00011  -0.00003  -0.00070   0.00237  -0.00765
 44        4XZ         0.00000   0.00004  -0.01421   0.00543  -0.00232
 45        4YZ         0.00003  -0.00002   0.00082   0.00023  -0.00182
 46 4   C  1S         -0.00074   0.99240  -0.02971  -0.10998   0.11312
 47        2S          0.00004   0.05188   0.05799   0.21012  -0.21980
 48        2PX        -0.00003   0.00016   0.02631  -0.01645  -0.03804
 49        2PY        -0.00010   0.00036   0.03097   0.05710  -0.04567
 50        2PZ         0.00000   0.00002  -0.00486   0.00279  -0.01225
 51        3S         -0.00266  -0.01672   0.03235   0.14861  -0.17073
 52        3PX         0.00113   0.00156  -0.00368  -0.00482  -0.00193
 53        3PY        -0.00102  -0.00288   0.00646   0.00094  -0.00105
 54        3PZ         0.00027   0.00041  -0.00423   0.00445  -0.00628
 55        4XX         0.00005  -0.01009  -0.00017  -0.00140   0.00544
 56        4YY         0.00004  -0.00990   0.00226  -0.00130   0.00232
 57        4ZZ        -0.00002  -0.00975  -0.00176  -0.00565   0.00541
 58        4XY         0.00004   0.00015   0.00427   0.00354  -0.00533
 59        4XZ         0.00002  -0.00007  -0.00011   0.00178  -0.00071
 60        4YZ         0.00002   0.00002  -0.00048   0.00144  -0.00165
 61 5   C  1S          0.00028  -0.01043  -0.00505  -0.08992   0.01339
 62        2S         -0.00025  -0.00091   0.00924   0.16964  -0.02555
 63        2PX         0.00001  -0.00017   0.00538   0.02763  -0.07000
 64        2PY        -0.00001  -0.00007   0.00229   0.03081   0.03194
 65        2PZ         0.00000  -0.00001   0.00108   0.00622  -0.01502
 66        3S          0.00265   0.00554   0.00107   0.12458  -0.01787
 67        3PX         0.00052   0.00212  -0.00122   0.00126  -0.01234
 68        3PY         0.00096   0.00209   0.00029   0.00700   0.00519
 69        3PZ         0.00009   0.00026  -0.00341  -0.00145   0.00033
 70        4XX        -0.00004  -0.00033   0.00079   0.00247  -0.00572
 71        4YY        -0.00006  -0.00007  -0.00038  -0.00160   0.00633
 72        4ZZ        -0.00010  -0.00015  -0.00061  -0.00676   0.00088
 73        4XY        -0.00002   0.00003   0.00018  -0.00068  -0.00538
 74        4XZ         0.00001  -0.00004   0.00040   0.00223  -0.00153
 75        4YZ         0.00000   0.00001   0.00013  -0.00015  -0.00115
 76 6   C  1S          0.00031   0.00017  -0.00213  -0.07616  -0.09359
 77        2S          0.00023   0.00013   0.00436   0.14363   0.18011
 78        2PX        -0.00007  -0.00006   0.00221   0.03240   0.00452
 79        2PY        -0.00010   0.00006  -0.00020  -0.00519   0.05161
 80        2PZ        -0.00002  -0.00001   0.00045   0.00657   0.00043
 81        3S         -0.00240  -0.00205   0.00089   0.10411   0.14715
 82        3PX        -0.00117  -0.00103  -0.00030   0.00594   0.00001
 83        3PY         0.00004   0.00013   0.00043   0.00054   0.01008
 84        3PZ        -0.00019  -0.00016   0.00065   0.00301  -0.00151
 85        4XX        -0.00002   0.00001   0.00006  -0.00146  -0.00469
 86        4YY         0.00000   0.00000   0.00021   0.00260   0.00160
 87        4ZZ        -0.00003  -0.00003  -0.00007  -0.00574  -0.00519
 88        4XY        -0.00003   0.00002  -0.00003  -0.00093   0.00530
 89        4XZ         0.00000   0.00001   0.00013   0.00103   0.00004
 90        4YZ        -0.00001   0.00000  -0.00003  -0.00030   0.00100
 91 7   H  1S         -0.00023  -0.00004   0.00141   0.03645   0.07778
 92        2S         -0.00003   0.00009   0.00174   0.00725   0.02110
 93        3PX         0.00002   0.00000   0.00019   0.00199   0.00340
 94        3PY         0.00002   0.00002  -0.00020  -0.00235  -0.00421
 95        3PZ        -0.00006  -0.00004  -0.00016  -0.00270  -0.00546
 96 8   H  1S          0.00006   0.00009   0.00649   0.03846   0.03365
 97        2S          0.00269  -0.00016   0.00149   0.00651   0.00963
 98        3PX         0.00000  -0.00002  -0.00003  -0.00071  -0.00127
 99        3PY         0.00006   0.00000  -0.00041  -0.00261  -0.00141
100        3PZ         0.00026   0.00001  -0.00072  -0.00338  -0.00294
101 9   H  1S         -0.00017   0.00002   0.03631   0.04992  -0.05196
102        2S          0.00006   0.00092   0.00327   0.00728  -0.01330
103        3PX         0.00000  -0.00003  -0.00128  -0.00337   0.00275
104        3PY         0.00003  -0.00014  -0.00012  -0.00053   0.00176
105        3PZ        -0.00008  -0.00018  -0.00534  -0.00441   0.00435
106 10  H  1S         -0.00003  -0.00036   0.01162   0.04635  -0.06615
107        2S         -0.00010   0.00130   0.00604   0.00358  -0.01546
108        3PX        -0.00001   0.00011   0.00005  -0.00288   0.00318
109        3PY         0.00003  -0.00010   0.00198   0.00489  -0.00657
110        3PZ         0.00000   0.00001  -0.00037  -0.00046   0.00057
111 11  H  1S         -0.00006  -0.00012   0.00190   0.04601  -0.00906
112        2S          0.00003   0.00061   0.00169   0.00837  -0.00259
113        3PX         0.00000   0.00008   0.00017   0.00217  -0.00112
114        3PY        -0.00002  -0.00001   0.00025   0.00300  -0.00009
115        3PZ        -0.00003  -0.00009  -0.00020  -0.00354   0.00050
116 12  H  1S          0.00008   0.00007   0.00063   0.03851   0.05937
117        2S         -0.00009  -0.00015   0.00005   0.00698   0.01666
118        3PX         0.00003   0.00002   0.00011   0.00340   0.00442
119        3PY        -0.00001   0.00000  -0.00001  -0.00001   0.00071
120        3PZ         0.00002   0.00001  -0.00006  -0.00271  -0.00379
121 13  H  1S          0.00009   0.00008   0.00078   0.03855   0.05905
122        2S         -0.00006  -0.00013   0.00010   0.00801   0.01562
123        3PX         0.00004   0.00002   0.00006   0.00218   0.00263
124        3PY        -0.00001   0.00001   0.00000   0.00006   0.00078
125        3PZ         0.00000  -0.00001   0.00005   0.00379   0.00516
126 14  H  1S         -0.00006  -0.00016   0.00165   0.04509  -0.00814
127        2S          0.00004   0.00051  -0.00193   0.00705  -0.00043
128        3PX        -0.00001   0.00004  -0.00004   0.00062  -0.00081
129        3PY        -0.00002  -0.00002   0.00003   0.00296   0.00003
130        3PZ         0.00003   0.00012   0.00017   0.00407  -0.00089
131 15  H  1S         -0.00024  -0.00003   0.00125   0.03573   0.07791
132        2S         -0.00005   0.00006  -0.00122   0.00652   0.02177
133        3PX        -0.00001  -0.00002  -0.00002   0.00076   0.00104
134        3PY         0.00002   0.00002  -0.00003  -0.00221  -0.00409
135        3PZ         0.00006   0.00003   0.00014   0.00333   0.00646
136 16  H  1S          0.00012   0.00005   0.01144   0.03420   0.03640
137        2S          0.00271  -0.00010  -0.00033   0.00417   0.01103
138        3PX         0.00007  -0.00001   0.00023  -0.00235  -0.00212
139        3PY         0.00003  -0.00001  -0.00126  -0.00188  -0.00168
140        3PZ        -0.00020   0.00000   0.00071   0.00289   0.00228
141 17  O  1S         -0.00003  -0.00009  -0.19684   0.05894  -0.03445
142        2S         -0.00014  -0.00041   0.43101  -0.13210   0.07746
143        2PX         0.00005   0.00005   0.00235  -0.06799   0.06584
144        2PY        -0.00002   0.00004  -0.00388  -0.00205   0.02051
145        2PZ        -0.00005  -0.00003   0.10822  -0.01070  -0.00693
146        3S          0.00002   0.00163   0.41822  -0.14869   0.09390
147        3PX        -0.00005  -0.00053  -0.01779  -0.02310   0.02519
148        3PY         0.00002  -0.00030  -0.00042  -0.00196   0.01040
149        3PZ         0.00011   0.00039   0.05079  -0.00478  -0.00397
150        4XX        -0.00013  -0.00026   0.00294   0.00208  -0.00137
151        4YY        -0.00004  -0.00026  -0.01016   0.00241  -0.00116
152        4ZZ        -0.00010  -0.00022   0.00365   0.00218  -0.00300
153        4XY        -0.00010   0.00013   0.00001   0.00044  -0.00170
154        4XZ        -0.00009  -0.00013  -0.00710  -0.00491   0.00510
155        4YZ        -0.00001  -0.00002  -0.00086  -0.00023   0.00172
156 18  H  1S          0.00006   0.00003   0.13603  -0.06817   0.04998
157        2S          0.00011   0.00017   0.01607  -0.01623   0.01534
158        3PX        -0.00005  -0.00006  -0.02034   0.00760  -0.00473
159        3PY        -0.00001   0.00003   0.00061  -0.00036   0.00085
160        3PZ        -0.00003  -0.00004  -0.00882   0.00463  -0.00358
    Beta Molecular Orbital Coefficients.
                          1         2         3         4         5
                       (A)--O    (A)--O    (A)--O    (A)--O    (A)--O
    EIGENVALUES --   -19.11979 -10.20906 -10.17998 -10.17751 -10.17533
  1 1   C  1S         -0.00001   0.00001   0.00052   0.03845   0.99225
  2        2S         -0.00005   0.00021   0.00020   0.00135   0.05012
  3        2PX        -0.00002  -0.00015   0.00005   0.00003  -0.00006
  4        2PY         0.00001   0.00002   0.00010   0.00007   0.00008
  5        2PZ         0.00003  -0.00002   0.00001   0.00000   0.00000
  6        3S          0.00025  -0.00269  -0.00187   0.00639  -0.02159
  7        3PX         0.00014  -0.00081  -0.00063  -0.00031  -0.00101
  8        3PY        -0.00025   0.00105   0.00086  -0.00289   0.00183
  9        3PZ        -0.00025   0.00001  -0.00016  -0.00003  -0.00022
 10        4XX        -0.00002  -0.00006   0.00000  -0.00063  -0.00887
 11        4YY        -0.00002   0.00002  -0.00006  -0.00075  -0.00879
 12        4ZZ        -0.00004  -0.00005  -0.00004  -0.00059  -0.00852
 13        4XY         0.00000   0.00002  -0.00001  -0.00016  -0.00010
 14        4XZ         0.00001   0.00002   0.00001  -0.00001  -0.00008
 15        4YZ        -0.00001   0.00000   0.00000  -0.00003  -0.00001
 16 2   C  1S          0.00001   0.00297  -0.00035   0.00039   0.01576
 17        2S          0.00012  -0.00069  -0.00027   0.00025   0.00020
 18        2PX         0.00002   0.00003   0.00001   0.00010   0.00007
 19        2PY        -0.00006  -0.00002   0.00001   0.00005   0.00001
 20        2PZ        -0.00001   0.00005   0.00000   0.00002   0.00002
 21        3S          0.00031   0.00952   0.00270  -0.00263   0.00711
 22        3PX         0.00009   0.00029  -0.00027   0.00036  -0.00272
 23        3PY         0.00030  -0.00390  -0.00100   0.00125  -0.00124
 24        3PZ         0.00006  -0.00060   0.00003   0.00015  -0.00048
 25        4XX        -0.00004  -0.00033  -0.00004  -0.00005  -0.00065
 26        4YY        -0.00001  -0.00036  -0.00006  -0.00002  -0.00034
 27        4ZZ         0.00002  -0.00031  -0.00010  -0.00005  -0.00040
 28        4XY         0.00007   0.00015  -0.00003  -0.00002   0.00003
 29        4XZ         0.00003  -0.00002   0.00002   0.00000  -0.00006
 30        4YZ        -0.00001   0.00006  -0.00001  -0.00001   0.00000
 31 3   C  1S          0.00000   0.99309  -0.00001   0.00004  -0.00002
 32        2S          0.00012   0.05150  -0.00001  -0.00034   0.00012
 33        2PX         0.00017   0.00032   0.00009   0.00006   0.00011
 34        2PY         0.00000  -0.00022   0.00009  -0.00003  -0.00007
 35        2PZ        -0.00025  -0.00026  -0.00001   0.00002   0.00000
 36        3S         -0.00085  -0.02894  -0.00162   0.00339  -0.00285
 37        3PX        -0.00039   0.00304   0.00143  -0.00135   0.00143
 38        3PY        -0.00043   0.00078  -0.00117   0.00021   0.00011
 39        3PZ         0.00058   0.00195   0.00012  -0.00051   0.00011
 40        4XX         0.00020  -0.00890  -0.00004  -0.00010  -0.00001
 41        4YY         0.00007  -0.00873   0.00007  -0.00004  -0.00001
 42        4ZZ         0.00021  -0.00872  -0.00006  -0.00015  -0.00005
 43        4XY        -0.00002   0.00014   0.00000   0.00000   0.00002
 44        4XZ        -0.00016   0.00011  -0.00002  -0.00001  -0.00002
 45        4YZ         0.00002   0.00003   0.00000   0.00000   0.00000
 46 4   C  1S          0.00004   0.00740   0.00481  -0.00021  -0.00018
 47        2S          0.00024  -0.00044  -0.00021   0.00010  -0.00028
 48        2PX         0.00003  -0.00002   0.00019   0.00010   0.00006
 49        2PY        -0.00001  -0.00030  -0.00007  -0.00004  -0.00007
 50        2PZ        -0.00002   0.00001   0.00005   0.00003   0.00001
 51        3S         -0.00081   0.01064   0.00660  -0.00302   0.00299
 52        3PX        -0.00058   0.00038  -0.00416   0.00073  -0.00100
 53        3PY        -0.00024   0.00597   0.00101  -0.00112   0.00150
 54        3PZ         0.00012  -0.00046  -0.00081   0.00019  -0.00018
 55        4XX        -0.00004  -0.00030  -0.00052   0.00000  -0.00003
 56        4YY         0.00001  -0.00034  -0.00020   0.00001  -0.00007
 57        4ZZ         0.00003  -0.00032  -0.00030  -0.00001  -0.00013
 58        4XY        -0.00008  -0.00008  -0.00006   0.00001   0.00005
 59        4XZ         0.00006   0.00001  -0.00005   0.00000   0.00002
 60        4YZ         0.00001  -0.00005  -0.00001   0.00001   0.00001
 61 5   C  1S         -0.00001  -0.00001   0.99242  -0.03653   0.00097
 62        2S         -0.00004   0.00016   0.05030  -0.00242   0.00030
 63        2PX        -0.00001  -0.00018  -0.00001   0.00005   0.00002
 64        2PY        -0.00001  -0.00004  -0.00013  -0.00007  -0.00011
 65        2PZ         0.00004  -0.00002   0.00001   0.00001   0.00000
 66        3S          0.00007  -0.00267  -0.02229   0.00800  -0.00297
 67        3PX         0.00000  -0.00005  -0.00144  -0.00051  -0.00065
 68        3PY         0.00015  -0.00181  -0.00198   0.00296  -0.00133
 69        3PZ        -0.00035   0.00008  -0.00026  -0.00011  -0.00012
 70        4XX        -0.00001  -0.00002  -0.00888   0.00002   0.00001
 71        4YY        -0.00001  -0.00004  -0.00885  -0.00006  -0.00005
 72        4ZZ        -0.00003  -0.00006  -0.00859   0.00007  -0.00003
 73        4XY         0.00000  -0.00006   0.00008   0.00018  -0.00002
 74        4XZ         0.00001   0.00003  -0.00007  -0.00001   0.00001
 75        4YZ         0.00001  -0.00001   0.00002   0.00003   0.00000
 76 6   C  1S          0.00000  -0.00019   0.03616   0.99170  -0.03883
 77        2S          0.00003  -0.00033   0.00126   0.05005  -0.00254
 78        2PX        -0.00001  -0.00003  -0.00004  -0.00010  -0.00003
 79        2PY         0.00000   0.00000   0.00004  -0.00003  -0.00006
 80        2PZ        -0.00001   0.00002  -0.00001  -0.00002  -0.00001
 81        3S         -0.00033   0.00294   0.00639  -0.02134   0.00805
 82        3PX        -0.00015   0.00119   0.00232  -0.00195   0.00233
 83        3PY         0.00000  -0.00032  -0.00174   0.00011   0.00180
 84        3PZ         0.00020   0.00002   0.00048  -0.00037   0.00044
 85        4XX        -0.00001  -0.00011  -0.00058  -0.00873   0.00009
 86        4YY         0.00000  -0.00002  -0.00076  -0.00895  -0.00011
 87        4ZZ        -0.00001  -0.00013  -0.00055  -0.00852   0.00008
 88        4XY         0.00000  -0.00001   0.00013  -0.00001  -0.00013
 89        4XZ         0.00000   0.00002  -0.00001  -0.00005   0.00000
 90        4YZ         0.00000  -0.00001   0.00003   0.00000  -0.00002
 91 7   H  1S          0.00004   0.00007   0.00007  -0.00023   0.00004
 92        2S          0.00014  -0.00006  -0.00008   0.00007   0.00273
 93        3PX         0.00000   0.00003   0.00002  -0.00001  -0.00008
 94        3PY         0.00000  -0.00004  -0.00003   0.00001   0.00007
 95        3PZ        -0.00001   0.00000   0.00001  -0.00005   0.00022
 96 8   H  1S         -0.00005  -0.00023  -0.00007   0.00009  -0.00024
 97        2S         -0.00010   0.00014   0.00002  -0.00011   0.00001
 98        3PX         0.00001   0.00002   0.00001  -0.00001   0.00002
 99        3PY        -0.00001   0.00002   0.00001  -0.00004   0.00002
100        3PZ         0.00002  -0.00005  -0.00003   0.00000  -0.00005
101 9   H  1S         -0.00005   0.00015   0.00005  -0.00002   0.00009
102        2S          0.00009   0.00280  -0.00012   0.00014  -0.00005
103        3PX        -0.00001   0.00006  -0.00004   0.00002  -0.00004
104        3PY         0.00001   0.00001   0.00004  -0.00001  -0.00001
105        3PZ         0.00006   0.00019   0.00000  -0.00004   0.00000
106 10  H  1S          0.00008   0.00005   0.00000  -0.00001   0.00005
107        2S          0.00013   0.00122   0.00067  -0.00001   0.00047
108        3PX         0.00004  -0.00006   0.00005  -0.00003  -0.00001
109        3PY         0.00001   0.00006   0.00007   0.00002   0.00002
110        3PZ        -0.00001   0.00000   0.00001  -0.00001   0.00000
111 11  H  1S          0.00004   0.00007   0.00004  -0.00023   0.00010
112        2S          0.00011  -0.00009   0.00265  -0.00016  -0.00010
113        3PX         0.00000   0.00001  -0.00007   0.00000   0.00002
114        3PY         0.00001   0.00007  -0.00006  -0.00002   0.00004
115        3PZ        -0.00001   0.00001   0.00023  -0.00006   0.00002
116 12  H  1S         -0.00001  -0.00004  -0.00023   0.00003  -0.00024
117        2S         -0.00006   0.00012   0.00010   0.00273  -0.00015
118        3PX         0.00000   0.00000  -0.00001  -0.00012   0.00000
119        3PY         0.00000   0.00000  -0.00001   0.00000   0.00001
120        3PZ         0.00000  -0.00004  -0.00005   0.00021  -0.00007
121 13  H  1S          0.00004  -0.00010  -0.00023   0.00004  -0.00023
122        2S          0.00004  -0.00004   0.00011   0.00275  -0.00014
123        3PX         0.00001  -0.00004  -0.00002  -0.00003  -0.00003
124        3PY         0.00000   0.00001  -0.00001   0.00000   0.00001
125        3PZ         0.00000   0.00003   0.00005  -0.00023   0.00006
126 14  H  1S         -0.00004   0.00009   0.00005  -0.00023   0.00010
127        2S         -0.00012  -0.00019   0.00267  -0.00013  -0.00009
128        3PX        -0.00001  -0.00001   0.00002  -0.00002   0.00003
129        3PY        -0.00002   0.00006  -0.00006  -0.00002   0.00004
130        3PZ         0.00001  -0.00002  -0.00024   0.00006  -0.00001
131 15  H  1S         -0.00004   0.00012   0.00006  -0.00023   0.00004
132        2S         -0.00002  -0.00006  -0.00009   0.00007   0.00273
133        3PX        -0.00001   0.00001   0.00003  -0.00003   0.00001
134        3PY         0.00002  -0.00004  -0.00003   0.00001   0.00006
135        3PZ         0.00002  -0.00001   0.00000   0.00005  -0.00023
136 16  H  1S          0.00007  -0.00032  -0.00006   0.00009  -0.00024
137        2S         -0.00046  -0.00019   0.00006  -0.00003   0.00005
138        3PX        -0.00001   0.00006   0.00000  -0.00002   0.00000
139        3PY         0.00006   0.00000   0.00001  -0.00004   0.00003
140        3PZ        -0.00003   0.00008   0.00003  -0.00001   0.00006
141 17  O  1S          0.99279  -0.00016   0.00002   0.00000   0.00002
142        2S          0.02600  -0.00049   0.00008   0.00000   0.00009
143        2PX         0.00043   0.00008  -0.00004  -0.00001  -0.00004
144        2PY         0.00000   0.00000   0.00000   0.00000   0.00001
145        2PZ         0.00095  -0.00005   0.00001  -0.00002   0.00001
146        3S          0.01136   0.00448  -0.00038  -0.00017  -0.00031
147        3PX        -0.00026  -0.00118   0.00021   0.00017   0.00020
148        3PY         0.00003   0.00004   0.00004  -0.00001  -0.00003
149        3PZ         0.00020   0.00052  -0.00006   0.00004  -0.00002
150        4XX        -0.00790  -0.00045   0.00008  -0.00003   0.00010
151        4YY        -0.00795  -0.00030   0.00008   0.00001   0.00007
152        4ZZ        -0.00802  -0.00051   0.00006   0.00002   0.00008
153        4XY        -0.00001  -0.00002  -0.00004   0.00001   0.00002
154        4XZ         0.00015   0.00035   0.00003  -0.00001   0.00004
155        4YZ         0.00001  -0.00001   0.00001   0.00000   0.00000
156 18  H  1S          0.00023  -0.00004  -0.00008  -0.00001  -0.00010
157        2S         -0.00125   0.00033  -0.00010   0.00003  -0.00009
158        3PX         0.00026  -0.00011   0.00004  -0.00001   0.00005
159        3PY        -0.00001   0.00000   0.00001   0.00000   0.00000
160        3PZ         0.00006   0.00006   0.00000   0.00001   0.00001
                          6         7         8         9        10
                       (A)--O    (A)--O    (A)--O    (A)--O    (A)--O
    EIGENVALUES --   -10.16971 -10.15383  -1.00383  -0.80944  -0.73575
  1 1   C  1S         -0.01616   0.00008  -0.00404  -0.08488  -0.03583
  2        2S         -0.00140  -0.00020   0.00735   0.16004   0.06904
  3        2PX        -0.00006  -0.00002   0.00400   0.01791  -0.06423
  4        2PY         0.00002   0.00003  -0.00153  -0.02901  -0.03985
  5        2PZ        -0.00001   0.00000   0.00092   0.00481  -0.01326
  6        3S          0.00757   0.00167   0.00273   0.11889   0.05781
  7        3PX         0.00279   0.00047   0.00062   0.00276  -0.01378
  8        3PY        -0.00119  -0.00071  -0.00031  -0.00694  -0.00670
  9        3PZ         0.00053   0.00011  -0.00225  -0.00041  -0.00015
 10        4XX        -0.00035  -0.00005   0.00047   0.00136  -0.00609
 11        4YY        -0.00007  -0.00006  -0.00029  -0.00063   0.00509
 12        4ZZ        -0.00013  -0.00011  -0.00048  -0.00618  -0.00202
 13        4XY        -0.00003   0.00002   0.00005   0.00222   0.00504
 14        4XZ        -0.00006   0.00002   0.00036   0.00183  -0.00115
 15        4YZ        -0.00001   0.00001  -0.00007   0.00032   0.00092
 16 2   C  1S          0.99296   0.00012  -0.02075  -0.08625   0.07715
 17        2S          0.05058   0.00008   0.03764   0.16263  -0.14861
 18        2PX         0.00005  -0.00001   0.01679  -0.02025  -0.04411
 19        2PY         0.00005   0.00005  -0.02194  -0.03585   0.03953
 20        2PZ         0.00011   0.00002  -0.00280   0.00177  -0.01659
 21        3S         -0.02290  -0.00205   0.03083   0.11758  -0.11954
 22        3PX         0.00089   0.00046   0.00325  -0.00716  -0.00549
 23        3PY         0.00245   0.00087  -0.00641  -0.00240   0.00466
 24        3PZ         0.00020  -0.00003  -0.00390   0.00255  -0.00576
 25        4XX        -0.00893   0.00002   0.00045   0.00032   0.00644
 26        4YY        -0.00886   0.00006   0.00338   0.00012  -0.00278
 27        4ZZ        -0.00862  -0.00002  -0.00181  -0.00629   0.00445
 28        4XY         0.00005   0.00000  -0.00346  -0.00159   0.00439
 29        4XZ        -0.00006   0.00001   0.00003   0.00227  -0.00060
 30        4YZ         0.00003   0.00000   0.00020  -0.00091   0.00156
 31 3   C  1S         -0.00342  -0.00793  -0.08565  -0.08632   0.10994
 32        2S         -0.00083  -0.00082   0.16256   0.16715  -0.21811
 33        2PX         0.00005   0.00020   0.07036  -0.08023   0.04584
 34        2PY        -0.00013   0.00043  -0.00926  -0.01482  -0.00125
 35        2PZ         0.00005   0.00010  -0.06232   0.01627  -0.02783
 36        3S          0.00850   0.00494   0.05098   0.13587  -0.17482
 37        3PX        -0.00276  -0.00304   0.00276  -0.01712   0.01120
 38        3PY         0.00257  -0.00066  -0.00433  -0.00088  -0.00413
 39        3PZ        -0.00068  -0.00038   0.01284   0.00215  -0.00737
 40        4XX        -0.00024  -0.00017   0.00639  -0.00673   0.01108
 41        4YY        -0.00047  -0.00037  -0.00805   0.00482  -0.00330
 42        4ZZ        -0.00027  -0.00018  -0.00059  -0.00817   0.00744
 43        4XY         0.00010  -0.00011  -0.00088   0.00100   0.00101
 44        4XZ         0.00000   0.00003  -0.01433   0.00510  -0.00349
 45        4YZ         0.00003  -0.00003   0.00082  -0.00024   0.00068
 46 4   C  1S         -0.00011   0.99297  -0.02670  -0.08750   0.03708
 47        2S          0.00008   0.04844   0.05142   0.16483  -0.07231
 48        2PX        -0.00003   0.00021   0.02520  -0.01911  -0.07953
 49        2PY        -0.00010   0.00037   0.03009   0.05287  -0.07397
 50        2PZ         0.00000   0.00005  -0.00281   0.00126  -0.02151
 51        3S         -0.00267  -0.01577   0.02154   0.08622  -0.03763
 52        3PX         0.00114   0.00152  -0.00372  -0.00096  -0.01237
 53        3PY        -0.00102  -0.00258   0.00424  -0.00729  -0.00179
 54        3PZ         0.00027   0.00039  -0.00371   0.00408  -0.00681
 55        4XX         0.00004  -0.00853   0.00078   0.00297   0.00738
 56        4YY         0.00003  -0.00822   0.00343   0.00353  -0.00729
 57        4ZZ        -0.00002  -0.00951  -0.00388  -0.01223   0.00516
 58        4XY         0.00004   0.00017   0.00407   0.00286  -0.00435
 59        4XZ         0.00002   0.00026   0.00081   0.00434  -0.00066
 60        4YZ         0.00002   0.00003  -0.00032   0.00119  -0.00171
 61 5   C  1S          0.00024  -0.00514  -0.00458  -0.08845  -0.08921
 62        2S         -0.00025  -0.00054   0.00807   0.16642   0.17407
 63        2PX         0.00001  -0.00028   0.00470   0.01825  -0.04898
 64        2PY        -0.00001  -0.00008   0.00222   0.03438   0.02692
 65        2PZ         0.00000  -0.00003   0.00099   0.00431  -0.01058
 66        3S          0.00265   0.00508   0.00335   0.13750   0.13683
 67        3PX         0.00052   0.00193  -0.00041   0.00483  -0.01276
 68        3PY         0.00096   0.00198   0.00116   0.01021   0.00043
 69        3PZ         0.00009   0.00022  -0.00325  -0.00026   0.00053
 70        4XX        -0.00004  -0.00055   0.00061   0.00159  -0.00492
 71        4YY        -0.00006  -0.00013  -0.00034  -0.00069   0.00095
 72        4ZZ        -0.00010  -0.00017  -0.00060  -0.00668  -0.00477
 73        4XY        -0.00002   0.00001   0.00020  -0.00106  -0.00648
 74        4XZ         0.00001  -0.00009   0.00036   0.00204  -0.00009
 75        4YZ         0.00000   0.00001   0.00013  -0.00023  -0.00138
 76 6   C  1S          0.00030   0.00007  -0.00211  -0.08610  -0.11921
 77        2S          0.00023   0.00011   0.00436   0.16275   0.22942
 78        2PX        -0.00007  -0.00005   0.00212   0.03328   0.00414
 79        2PY        -0.00010   0.00005  -0.00005  -0.00080  -0.02206
 80        2PZ        -0.00002  -0.00001   0.00044   0.00673   0.00113
 81        3S         -0.00240  -0.00192   0.00019   0.11741   0.19263
 82        3PX        -0.00117  -0.00096  -0.00061   0.00518   0.00220
 83        3PY         0.00005   0.00014   0.00064   0.00121  -0.00537
 84        3PZ        -0.00019  -0.00015   0.00059   0.00269  -0.00141
 85        4XX        -0.00002   0.00002   0.00003  -0.00208  -0.00569
 86        4YY         0.00000   0.00001   0.00019   0.00267   0.00094
 87        4ZZ        -0.00003  -0.00002  -0.00009  -0.00645  -0.00650
 88        4XY        -0.00003   0.00002   0.00001  -0.00031  -0.00259
 89        4XZ         0.00000   0.00001   0.00013   0.00104   0.00019
 90        4YZ        -0.00001   0.00000  -0.00002  -0.00018  -0.00059
 91 7   H  1S         -0.00023  -0.00004   0.00148   0.04405   0.02280
 92        2S         -0.00003   0.00009   0.00177   0.00918   0.00553
 93        3PX         0.00002   0.00000   0.00019   0.00235   0.00021
 94        3PY         0.00002   0.00001  -0.00021  -0.00278  -0.00165
 95        3PZ        -0.00006  -0.00004  -0.00018  -0.00328  -0.00172
 96 8   H  1S          0.00006   0.00009   0.00676   0.04436  -0.05050
 97        2S          0.00269  -0.00015   0.00157   0.00804  -0.01353
 98        3PX         0.00000  -0.00002  -0.00004  -0.00087   0.00010
 99        3PY         0.00006   0.00000  -0.00043  -0.00295   0.00316
100        3PZ         0.00026   0.00001  -0.00076  -0.00389   0.00386
101 9   H  1S         -0.00017   0.00004   0.03552   0.04590  -0.07563
102        2S          0.00006   0.00095   0.00277   0.00668  -0.02018
103        3PX         0.00000  -0.00003  -0.00147  -0.00334   0.00429
104        3PY         0.00003  -0.00015  -0.00021  -0.00042   0.00038
105        3PZ        -0.00008  -0.00018  -0.00523  -0.00404   0.00622
106 10  H  1S         -0.00003  -0.00057   0.01083   0.03623  -0.01803
107        2S         -0.00010   0.00131   0.00632   0.00253  -0.00136
108        3PX        -0.00001   0.00019   0.00022  -0.00205   0.00003
109        3PY         0.00003  -0.00023   0.00180   0.00344  -0.00240
110        3PZ         0.00000   0.00003  -0.00038  -0.00031  -0.00010
111 11  H  1S         -0.00006  -0.00012   0.00165   0.04411   0.05604
112        2S          0.00003   0.00064   0.00162   0.00788   0.01459
113        3PX         0.00000   0.00009   0.00013   0.00202   0.00181
114        3PY        -0.00002  -0.00001   0.00021   0.00288   0.00340
115        3PZ        -0.00003  -0.00009  -0.00019  -0.00345  -0.00414
116 12  H  1S          0.00008   0.00007   0.00066   0.04470   0.07736
117        2S         -0.00009  -0.00015   0.00006   0.00865   0.02279
118        3PX         0.00003   0.00001   0.00012   0.00390   0.00565
119        3PY        -0.00001   0.00000  -0.00001   0.00004  -0.00015
120        3PZ         0.00002   0.00001  -0.00006  -0.00312  -0.00495
121 13  H  1S          0.00009   0.00008   0.00081   0.04467   0.07695
122        2S         -0.00006  -0.00014   0.00009   0.00956   0.02140
123        3PX         0.00004   0.00002   0.00007   0.00249   0.00332
124        3PY        -0.00001   0.00001   0.00000   0.00012  -0.00003
125        3PZ         0.00000  -0.00001   0.00005   0.00436   0.00672
126 14  H  1S         -0.00006  -0.00015   0.00140   0.04327   0.05658
127        2S          0.00004   0.00053  -0.00189   0.00680   0.01654
128        3PX        -0.00001   0.00005  -0.00006   0.00055   0.00015
129        3PY        -0.00002  -0.00003  -0.00001   0.00285   0.00359
130        3PZ         0.00003   0.00011   0.00015   0.00393   0.00449
131 15  H  1S         -0.00024  -0.00003   0.00132   0.04326   0.02372
132        2S         -0.00005   0.00006  -0.00123   0.00846   0.00722
133        3PX        -0.00001  -0.00002  -0.00003   0.00087  -0.00040
134        3PY         0.00002   0.00002  -0.00004  -0.00262  -0.00172
135        3PZ         0.00006   0.00003   0.00015   0.00401   0.00172
136 16  H  1S          0.00012   0.00005   0.01186   0.04019  -0.04457
137        2S          0.00271  -0.00011  -0.00006   0.00555  -0.00889
138        3PX         0.00007  -0.00001   0.00021  -0.00270   0.00205
139        3PY         0.00003  -0.00001  -0.00130  -0.00222   0.00228
140        3PZ        -0.00021   0.00000   0.00074   0.00331  -0.00358
141 17  O  1S         -0.00003  -0.00010  -0.19668   0.05445  -0.05096
142        2S         -0.00014  -0.00044   0.42859  -0.12144   0.11454
143        2PX         0.00005   0.00005   0.00642  -0.06597   0.10063
144        2PY        -0.00002   0.00003   0.00113  -0.00029  -0.00428
145        2PZ        -0.00005  -0.00003   0.10397  -0.00836  -0.00994
146        3S          0.00002   0.00180   0.41916  -0.13902   0.13862
147        3PX        -0.00005  -0.00061  -0.01691  -0.02179   0.03855
148        3PY         0.00001  -0.00033   0.00061  -0.00063  -0.00112
149        3PZ         0.00011   0.00043   0.04988  -0.00388  -0.00567
150        4XX        -0.00013  -0.00027   0.00328   0.00190  -0.00178
151        4YY        -0.00004  -0.00028  -0.00992   0.00233  -0.00205
152        4ZZ        -0.00010  -0.00024   0.00322   0.00226  -0.00436
153        4XY        -0.00010   0.00013  -0.00044   0.00035  -0.00011
154        4XZ        -0.00009  -0.00014  -0.00608  -0.00484   0.00764
155        4YZ        -0.00001  -0.00003   0.00028  -0.00026   0.00001
156 18  H  1S          0.00006   0.00004   0.13763  -0.06465   0.07651
157        2S          0.00011   0.00018   0.01702  -0.01591   0.02370
158        3PX        -0.00005  -0.00007  -0.02046   0.00714  -0.00718
159        3PY        -0.00001   0.00003   0.00055  -0.00022   0.00008
160        3PZ        -0.00003  -0.00005  -0.00882   0.00439  -0.00547

Output text.

<comment class="example.output" id="l601.orbital.openshell">
    <module cmlx:lineCount="654" cmlx:templateRef="l601.orbital.openshell">
        <module cmlx:lineCount="327" cmlx:templateRef="orbitalsection">
            <scalar dataType="xsd:string" dictRef="cc:orbitaltype">Alpha</scalar>
             <array dataType="xsd:integer" size="10" dictRef="cc:serial">1 2 3 4 5 6 7 8 9 10</array>
             <array delimiter="|" dataType="xsd:string" size="10" dictRef="cc:occupation">|(A)--O|(A)--O|(A)--O|(A)--O|(A)--O|(A)--O|(A)--O|(A)--O|(A)--O|(A)--O|</array>
             <array dataType="xsd:double" size="10" dictRef="cc:eigenvalues">-19.12263 -10.20803 -10.17915 -10.17756 -10.17534 -10.16985 -10.16673 -1.01062 -0.8181 -0.74345</array>
             <matrix rows="160" columns="10" dataType="xsd:double" dictRef="g:orbitalcoeff">-1.0E-5 1.0E-5 0.00107 0.03782 0.99226 -0.01657 2.8E-4 -0.00386 -0.07181 -0.12375 -5.0E-5 2.1E-4 2.1E-4 0.00131 0.05012 -0.00142 -2.0E-4 0.00713 0.13563 0.23725 -2.0E-5 -1.5E-4 5.0E-5 3.0E-5 -5.0E-5 -6.0E-5 -2.0E-5 0.00386 0.0168 -0.00733 1.0E-5 2.0E-5 1.0E-4 7.0E-5 8.0E-5 2.0E-5 3.0E-5 -0.00154 -0.02691 -0.01541 3.0E-5 -2.0E-5 1.0E-5 0.0 0.0 -1.0E-5 0.0 9.0E-4 0.00451 -0.00136 2.5E-4 -0.00268 -0.00173 0.00644 -0.02158 0.00758 0.00182 0.00194 0.09639 0.19629 1.4E-4 -8.1E-4 -6.3E-4 -3.0E-4 -0.00101 0.00279 5.2E-4 3.0E-4 0.00151 -0.00109 -2.5E-4 0.00105 8.0E-4 -0.00291 0.00183 -0.00119 -7.5E-4 -2.1E-4 -0.00547 -0.00359 -2.6E-4 1.0E-5 -1.6E-4 -3.0E-5 -2.2E-4 5.3E-4 1.2E-4 -0.00227 -7.7E-4 0.00136 -2.0E-5 -6.0E-5 -1.0E-5 -6.3E-4 -0.00887 -3.4E-4 -5.0E-5 4.6E-4 0.00137 -0.00164 -2.0E-5 2.0E-5 -7.0E-5 -7.5E-4 -0.00879 -7.0E-5 -6.0E-5 -2.6E-4 -2.4E-4 -0.0026 -4.0E-5 -5.0E-5 -5.0E-5 -5.8E-4 -0.00852 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0.01702 -0.01591 0.0237 2.6E-4 -1.1E-4 4.0E-5 -1.0E-5 5.0E-5 -5.0E-5 -7.0E-5 -0.02046 0.00714 -0.00718 -1.0E-5 0.0 1.0E-5 0.0 0.0 -1.0E-5 3.0E-5 5.5E-4 -2.2E-4 8.0E-5 6.0E-5 6.0E-5 0.0 1.0E-5 1.0E-5 -3.0E-5 -5.0E-5 -0.00882 0.00439 -0.00547</matrix>
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              <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
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              <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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              <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">7   H  1S</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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              <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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              <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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              <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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              <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">17  O  1S</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">4YY</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">4ZZ</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">4XY</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
              <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
             </list>
            </module>
           </module>
    </comment>

Template definition.

<templateList>  <template id="orbitalsection" pattern="\s+\w+\sMolecular\sOrbital\sCoefficients.*" endPattern=".*$\s+Beta\sMolecular\sOrbital\sCoefficients.*" endPattern2="~" endOffset="1" repeat="*">    <record id="orbitaltype">\s+{A,cc:orbitaltype}\sMolecular\sOrbital\sCoefficients.*</record>    <templateList>      <template id="coeff" pattern="\s{20,}\d+.*" endPattern=".*$\s{20,}\d+.*" endPattern2="~" endOffset="1" repeat="*">        <record id="serial">{1_5I,cc:serial}</record>        <record id="occupation">{1_5A,cc:occupation}</record>        <record id="eigenvalues">\s+.*\-\-{1_5F,cc:eigenvalues}</record>        <record id="row" repeat="*">{I,cc:serial}{X,x:label}\s{7,}{1_5F,x:floatArr}</record>
                </template>
            </templateList>    <transform process="joinArrays" xpath=".//cml:array[@dictRef='cc:serial']" />    <transform process="joinArrays" xpath=".//cml:array[@dictRef='cc:occupation']" />    <transform process="joinArrays" xpath=".//cml:array[@dictRef='cc:eigenvalues']" />    <transform process="addAttribute" xpath=".//cml:array[@dictRef='x:floatArr']" name="cmlx:idx" value="$string(../cml:scalar[@dictRef='cc:serial'])" />    <transform process="joinArrays" xpath=".//cml:array" key="$string(@cmlx:idx)" />    <transform process="createMatrix" xpath="." from=".//cml:array[@dictRef='x:floatArr']" dictRef="g:orbitalcoeff" />    <transform process="delete" xpath=".//cml:scalar[@dictRef='cc:serial']" />    <transform process="delete" xpath="(.//cml:module[@cmlx:templateRef='coeff'])[position() > 1]" />    <transform process="addChild" xpath="." elementName="cml:list" dictRef="x:label" />    <transform process="move" to=".//cml:list[@dictRef='x:label']" xpath=".//cml:scalar[@dictRef='x:label']" />    <transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:orbitaltype']" />
        </template>
    </templateList>
<transform process="pullup" repeat="2" xpath=".//cml:array" />
<transform process="pullup" repeat="3" xpath=".//cml:matrix" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />