l601.grossorbpop

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l601.grossorbpop
name l601.grossorbpop
pattern \s*Gross\sorbital\spopulations:\.*
endPattern .*\d\s*$\s*[A-Za-z].*
endPattern2 ~
endOffset 1
repeat *
keep last
xml:base l601/l601.gross.orbital.pop.xml

Input.

    Gross orbital populations:
                          1
  1 1   Cl 1S          1.99863
  2        2S          1.98689
  3        2PX         1.98804
  4        2PY         1.99106
  5        2PZ         1.99158
  6        3S          1.48016
  7        3PX         1.03096
  8        3PY         1.28678
  9        3PZ         1.28033
 10        4S          0.50076
 11        4PX         0.25858
 12        4PY         0.50140
 13        4PZ         0.59111
 14        5XX         0.01144
 15        5YY        -0.01781
 16        5ZZ        -0.01884
 17        5XY         0.01094
 18        5XZ         0.00632
 19        5YZ         0.00116
 20 2   O  1S          1.99266
 21        2S          0.92920
 22        2PX         1.14160
 23        2PY         0.78822
 24        2PZ         0.87786
 25        3S          1.08940
 26        3PX         0.66252
 27        3PY         0.33483
 28        3PZ         0.53641
 29        4XX        -0.01749
 30        4YY         0.01442
 31        4ZZ        -0.01123
 32        4XY         0.00842
 33        4XZ         0.00044
 34        4YZ         0.01066
 35 3   O  1S          1.99266
 36        2S          0.92990
 37        2PX         0.82134
 38        2PY         1.11800
 39        2PZ         0.86638
 40        3S          1.10027
 41        3PX         0.36813
 42        3PY         0.61920
 43        3PZ         0.53463
 44        4XX         0.01027
 45        4YY        -0.01545
 46        4ZZ        -0.01181
 47        4XY         0.01026
 48        4XZ         0.00988
 49        4YZ         0.00135
 50 4   O  1S          1.99267
 51        2S          0.92946
 52        2PX         0.92738
 53        2PY         1.00479
 54        2PZ         0.87388
 55        3S          1.08622
 56        3PX         0.46207
 57        3PY         0.54293
 58        3PZ         0.53610
 59        4XX        -0.00041
 60        4YY        -0.00725
 61        4ZZ        -0.01098
 62        4XY         0.01296
 63        4XZ         0.00688
 64        4YZ         0.00413
 65 5   O  1S          1.99267
 66        2S          0.92982
 67        2PX         1.14995
 68        2PY         0.78247
 69        2PZ         0.87297
 70        3S          1.08718
 71        3PX         0.66828
 72        3PY         0.33249
 73        3PZ         0.53420
 74        4XX        -0.01777
 75        4YY         0.01548
 76        4ZZ        -0.01099
 77        4XY         0.00767
 78        4XZ         0.00046
 79        4YZ         0.01059
 80 6   N  1S          1.99178
 81        2S          0.81555
 82        2PX         0.81868
 83        2PY         0.81368
 84        2PZ         0.77123
 85        3S          0.65227
 86        3PX         0.16609
 87        3PY         0.12936
 88        3PZ         0.43105
 89        4XX         0.01685
 90        4YY         0.01832
 91        4ZZ        -0.02610
 92        4XY         0.05472
 93        4XZ         0.01863
 94        4YZ         0.02273
 95 7   N  1S          1.99178
 96        2S          0.81662
 97        2PX         0.83148
 98        2PY         0.80354
 99        2PZ         0.76732
100        3S          0.65139
101        3PX         0.21709
102        3PY         0.09004
103        3PZ         0.43161
104        4XX         0.01764
105        4YY         0.02339
106        4ZZ        -0.02583
107        4XY         0.04781
108        4XZ         0.01268
109        4YZ         0.02848
110 8   C  1S          1.99165
111        2S          0.71822
112        2PX         0.72169
113        2PY         0.73463
114        2PZ         0.65230
115        3S          0.41443
116        3PX         0.01701
117        3PY        -0.01051
118        3PZ         0.40202
119        4XX         0.00443
120        4YY         0.00391
121        4ZZ        -0.02295
122        4XY         0.01820
123        4XZ         0.00617
124        4YZ         0.00654
125 9   C  1S          1.99165
126        2S          0.72017
127        2PX         0.68540
128        2PY         0.77698
129        2PZ         0.63998
130        3S          0.41123
131        3PX         0.02123
132        3PY         0.00277
133        3PZ         0.40457
134        4XX         0.00830
135        4YY         0.00223
136        4ZZ        -0.02267
137        4XY         0.01609
138        4XZ         0.00620
139        4YZ         0.00633
140 10  C  1S          1.99180
141        2S          0.71505
142        2PX         0.74770
143        2PY         0.79070
144        2PZ         0.54190
145        3S          0.54461
146        3PX         0.27547
147        3PY         0.21221
148        3PZ         0.36502
149        4XX         0.00122
150        4YY         0.01165
151        4ZZ        -0.02302
152        4XY         0.01005
153        4XZ         0.00667
154        4YZ         0.00249
155 11  C  1S          1.99180
156        2S          0.72181
157        2PX         0.66503
158        2PY         0.76117
159        2PZ         0.59344
160        3S          0.49133
161        3PX         0.18985
162        3PY         0.27713
163        3PZ         0.40571
164        4XX         0.01054
165        4YY         0.00469
166        4ZZ        -0.02345
167        4XY         0.01430
168        4XZ         0.00788
169        4YZ         0.00722
170 12  C  1S          1.99177
171        2S          0.71683
172        2PX         0.77359
173        2PY         0.75921
174        2PZ         0.54025
175        3S          0.52944
176        3PX         0.20241
177        3PY         0.24260
178        3PZ         0.37652
179        4XX         0.00573
180        4YY         0.00515
181        4ZZ        -0.02281
182        4XY         0.01186
183        4XZ         0.00378
184        4YZ         0.00485
185 13  C  1S          1.99173
186        2S          0.71138
187        2PX         0.74681
188        2PY         0.75997
189        2PZ         0.57869
190        3S          0.54471
191        3PX         0.14154
192        3PY         0.26795
193        3PZ         0.40312
194        4XX        -0.00082
195        4YY         0.01342
196        4ZZ        -0.02307
197        4XY         0.01086
198        4XZ         0.00503
199        4YZ         0.00226
200 14  H  1S          0.50871
201        2S          0.25231
202 15  H  1S          0.51895
203        2S          0.27236
204 16  H  1S          0.52225
205        2S          0.28189
         Condensed to atoms (all electrons):

Input.

    Gross orbital populations:
                        TOTAL     ALPHA     BETA      SPIN
  1 1   C  1S          1.99219   0.99610   0.99610   0.00000
  2        2S          0.68297   0.34147   0.34150  -0.00003
  3        2PX         0.68503   0.34292   0.34211   0.00082
  4        2PY         0.68528   0.34242   0.34287  -0.00045
  5        2PZ         0.71800   0.35904   0.35896   0.00008
  6        3S          0.58343   0.29168   0.29175  -0.00008
  7        3PX         0.25325   0.12701   0.12623   0.00078
  8        3PY         0.27660   0.13814   0.13846  -0.00031
  9        3PZ         0.31787   0.15892   0.15895  -0.00002
 10        4XX        -0.00425  -0.00210  -0.00214   0.00004
 11        4YY        -0.00752  -0.00378  -0.00375  -0.00003
 12        4ZZ        -0.00957  -0.00479  -0.00478  -0.00002
 13        4XY         0.00774   0.00387   0.00387   0.00000
 14        4XZ         0.00634   0.00317   0.00317   0.00000
 15        4YZ         0.00952   0.00480   0.00472   0.00007
 16 2   C  1S          1.99224   0.99613   0.99612   0.00001
 17        2S          0.68731   0.34407   0.34324   0.00082
 18        2PX         0.69576   0.34843   0.34733   0.00109
 19        2PY         0.69718   0.34923   0.34795   0.00128
 20        2PZ         0.71906   0.35985   0.35920   0.00065
 21        3S          0.56950   0.28458   0.28492  -0.00034
 22        3PX         0.24890   0.12360   0.12530  -0.00170
 23        3PY         0.27085   0.13564   0.13521   0.00043
 24        3PZ         0.32013   0.16007   0.16006   0.00001
 25        4XX        -0.00480  -0.00245  -0.00235  -0.00010
 26        4YY        -0.00619  -0.00304  -0.00315   0.00011
 27        4ZZ        -0.00959  -0.00482  -0.00477  -0.00005
 28        4XY         0.00777   0.00387   0.00390  -0.00003
 29        4XZ         0.00675   0.00340   0.00334   0.00006
 30        4YZ         0.00853   0.00421   0.00432  -0.00011
 31 3   C  1S          1.99247   0.99623   0.99624  -0.00001
 32        2S          0.70345   0.34880   0.35466  -0.00586
 33        2PX         0.66842   0.33118   0.33724  -0.00606
 34        2PY         0.78421   0.38715   0.39706  -0.00992
 35        2PZ         0.67006   0.32695   0.34311  -0.01616
 36        3S          0.43072   0.20794   0.22277  -0.01483
 37        3PX         0.20605   0.10514   0.10091   0.00423
 38        3PY         0.18422   0.08664   0.09759  -0.01095
 39        3PZ         0.19079   0.09284   0.09795  -0.00510
 40        4XX        -0.00504  -0.00237  -0.00267   0.00030
 41        4YY         0.00172   0.00081   0.00090  -0.00009
 42        4ZZ        -0.00463  -0.00194  -0.00269   0.00075
 43        4XY         0.01706   0.00856   0.00849   0.00007
 44        4XZ         0.02053   0.01350   0.00703   0.00647
 45        4YZ         0.01130   0.00723   0.00406   0.00317
 46 4   C  1S          1.99190   0.99586   0.99604  -0.00017
 47        2S          0.70780   0.36473   0.34307   0.02166
 48        2PX         0.72191   0.37897   0.34294   0.03603
 49        2PY         0.75572   0.38542   0.37030   0.01513
 50        2PZ         0.59998   0.53415   0.06583   0.46832
 51        3S          0.49460   0.28197   0.21263   0.06934
 52        3PX         0.18339   0.10531   0.07807   0.02724
 53        3PY         0.18595   0.10006   0.08589   0.01417
 54        3PZ         0.40345   0.34961   0.05384   0.29577
 55        4XX        -0.00181  -0.00399   0.00217  -0.00616
 56        4YY         0.00147  -0.00306   0.00453  -0.00759
 57        4ZZ        -0.02285  -0.00636  -0.01648   0.01012
 58        4XY         0.01283   0.00648   0.00634   0.00014
 59        4XZ         0.00457   0.00223   0.00234  -0.00012
 60        4YZ         0.00359   0.00185   0.00174   0.00011
 61 5   C  1S          1.99221   0.99609   0.99612  -0.00002
 62        2S          0.68523   0.34048   0.34475  -0.00428
 63        2PX         0.70146   0.34223   0.35923  -0.01699
 64        2PY         0.69467   0.34507   0.34960  -0.00453
 65        2PZ         0.70491   0.35017   0.35474  -0.00456
 66        3S          0.58108   0.28284   0.29825  -0.01541
 67        3PX         0.25009   0.11658   0.13351  -0.01693
 68        3PY         0.28354   0.13877   0.14477  -0.00600
 69        3PZ         0.31768   0.15131   0.16638  -0.01507
 70        4XX        -0.00373  -0.00204  -0.00169  -0.00034
 71        4YY        -0.00771  -0.00382  -0.00389   0.00007
 72        4ZZ        -0.01006  -0.00475  -0.00531   0.00056
 73        4XY         0.00784   0.00397   0.00387   0.00010
 74        4XZ         0.00711   0.00572   0.00138   0.00434
 75        4YZ         0.01085   0.00626   0.00459   0.00167
 76 6   C  1S          1.99219   0.99609   0.99609   0.00000
 77        2S          0.68314   0.34167   0.34147   0.00021
 78        2PX         0.69338   0.34687   0.34651   0.00037
 79        2PY         0.67555   0.33799   0.33756   0.00043
 80        2PZ         0.71931   0.36013   0.35918   0.00095
 81        3S          0.58406   0.29229   0.29177   0.00052
 82        3PX         0.29786   0.14923   0.14863   0.00060
 83        3PY         0.23249   0.11625   0.11624   0.00002
 84        3PZ         0.31646   0.15860   0.15786   0.00073
 85        4XX        -0.00918  -0.00460  -0.00458  -0.00002
 86        4YY        -0.00188  -0.00098  -0.00090  -0.00008
 87        4ZZ        -0.00905  -0.00452  -0.00453   0.00001
 88        4XY         0.00785   0.00392   0.00393  -0.00001
 89        4XZ         0.01022   0.00507   0.00515  -0.00008
 90        4YZ         0.00420   0.00212   0.00208   0.00005
 91 7   H  1S          0.53793   0.26903   0.26890   0.00013
 92        2S          0.35499   0.17749   0.17750  -0.00002
 93        3PX         0.00336   0.00169   0.00168   0.00001
 94        3PY         0.00376   0.00188   0.00188   0.00000
 95        3PZ         0.00488   0.00244   0.00244   0.00000
 96 8   H  1S          0.53757   0.26848   0.26910  -0.00062
 97        2S          0.36185   0.18095   0.18089   0.00006
 98        3PX         0.00250   0.00125   0.00125   0.00000
 99        3PY         0.00376   0.00188   0.00188   0.00000
100        3PZ         0.00575   0.00288   0.00287   0.00001
101 9   H  1S          0.55533   0.29406   0.26127   0.03279
102        2S          0.35425   0.19115   0.16310   0.02806
103        3PX         0.00330   0.00162   0.00167  -0.00005
104        3PY         0.00322   0.00171   0.00151   0.00019
105        3PZ         0.00659   0.00328   0.00331  -0.00003
106 10  H  1S          0.53600   0.25951   0.27649  -0.01697
107        2S          0.37351   0.17237   0.20114  -0.02878
108        3PX         0.00357   0.00184   0.00173   0.00010
109        3PY         0.00627   0.00316   0.00311   0.00006
110        3PZ         0.00309   0.00279   0.00030   0.00248
111 11  H  1S          0.53284   0.27987   0.25297   0.02690
112        2S          0.35370   0.18597   0.16772   0.01825
113        3PX         0.00320   0.00158   0.00162  -0.00004
114        3PY         0.00381   0.00191   0.00190   0.00001
115        3PZ         0.00507   0.00252   0.00255  -0.00004
116 12  H  1S          0.53733   0.26843   0.26891  -0.00048
117        2S          0.35302   0.17620   0.17682  -0.00062
118        3PX         0.00513   0.00257   0.00256   0.00001
119        3PY         0.00230   0.00115   0.00114   0.00001
120        3PZ         0.00458   0.00229   0.00229   0.00000
121 13  H  1S          0.53691   0.26831   0.26860  -0.00029
122        2S          0.34948   0.17437   0.17510  -0.00073
123        3PX         0.00342   0.00171   0.00171   0.00000
124        3PY         0.00229   0.00115   0.00114   0.00001
125        3PZ         0.00630   0.00315   0.00315   0.00001
126 14  H  1S          0.53162   0.27940   0.25222   0.02719
127        2S          0.34592   0.18248   0.16344   0.01904
128        3PX         0.00251   0.00128   0.00123   0.00004
129        3PY         0.00385   0.00193   0.00192   0.00001
130        3PZ         0.00574   0.00282   0.00292  -0.00010
131 15  H  1S          0.53694   0.26886   0.26809   0.00077
132        2S          0.34947   0.17521   0.17426   0.00094
133        3PX         0.00248   0.00124   0.00124   0.00000
134        3PY         0.00365   0.00182   0.00183   0.00000
135        3PZ         0.00588   0.00294   0.00294   0.00000
136 16  H  1S          0.52866   0.26420   0.26446  -0.00026
137        2S          0.33517   0.16710   0.16807  -0.00096
138        3PX         0.00363   0.00181   0.00181   0.00000
139        3PY         0.00323   0.00162   0.00161   0.00001
140        3PZ         0.00512   0.00257   0.00256   0.00001
141 17  O  1S          1.99253   0.99629   0.99625   0.00004
142        2S          0.89644   0.45201   0.44443   0.00758
143        2PX         0.81043   0.41332   0.39712   0.01620
144        2PY         1.15079   0.58442   0.56637   0.01805
145        2PZ         0.95674   0.49048   0.46626   0.02421
146        3S          0.98710   0.48822   0.49888  -0.01066
147        3PX         0.40330   0.20249   0.20081   0.00168
148        3PY         0.75840   0.37837   0.38002  -0.00165
149        3PZ         0.58409   0.29540   0.28869   0.00671
150        4XX         0.00407   0.00196   0.00212  -0.00016
151        4YY        -0.01452  -0.00738  -0.00714  -0.00023
152        4ZZ        -0.00648  -0.00314  -0.00334   0.00020
153        4XY         0.00247   0.00141   0.00106   0.00035
154        4XZ         0.01011   0.00508   0.00503   0.00005
155        4YZ         0.00271   0.00137   0.00133   0.00004
156 18  H  1S          0.50330   0.25165   0.25165   0.00000
157        2S          0.16800   0.08947   0.07854   0.01093
158        3PX         0.01760   0.00886   0.00875   0.00011
159        3PY         0.01140   0.00579   0.00561   0.00018
160        3PZ         0.01092   0.00547   0.00545   0.00002
         Condensed to atoms (all electrons):

Output text.

<comment class="example.output" id="l601.grossorbpop">
        <module cmlx:templateRef="l601.grossorbpop">
           <array dataType="xsd:integer" dictRef="cc:serial" size="205">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205</array>
           <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="205">1   Cl 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5XX|5YY|5ZZ|5XY|5XZ|5YZ|2   O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|3   O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|4   O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|5   O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|6   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|7   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|8   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|9   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|10  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|11  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|12  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|13  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S</array>
           <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="205">1.99863 1.98689 1.98804 1.99106 1.99158 1.48016 1.03096 1.28678 1.28033 0.50076 0.25858 0.50140 0.59111 0.01144 -0.01781 -0.01884 0.01094 0.00632 0.00116 1.99266 0.92920 1.14160 0.78822 0.87786 1.08940 0.66252 0.33483 0.53641 -0.01749 0.01442 -0.01123 0.00842 0.00044 0.01066 1.99266 0.92990 0.82134 1.11800 0.86638 1.10027 0.36813 0.61920 0.53463 0.01027 -0.01545 -0.01181 0.01026 0.00988 0.00135 1.99267 0.92946 0.92738 1.00479 0.87388 1.08622 0.46207 0.54293 0.53610 -0.00041 -0.00725 -0.01098 0.01296 0.00688 0.00413 1.99267 0.92982 1.14995 0.78247 0.87297 1.08718 0.66828 0.33249 0.53420 -0.01777 0.01548 -0.01099 0.00767 0.00046 0.01059 1.99178 0.81555 0.81868 0.81368 0.77123 0.65227 0.16609 0.12936 0.43105 0.01685 0.01832 -0.02610 0.05472 0.01863 0.02273 1.99178 0.81662 0.83148 0.80354 0.76732 0.65139 0.21709 0.09004 0.43161 0.01764 0.02339 -0.02583 0.04781 0.01268 0.02848 1.99165 0.71822 0.72169 0.73463 0.65230 0.41443 0.01701 -0.01051 0.40202 0.00443 0.00391 -0.02295 0.01820 0.00617 0.00654 1.99165 0.72017 0.68540 0.77698 0.63998 0.41123 0.02123 0.00277 0.40457 0.00830 0.00223 -0.02267 0.01609 0.00620 0.00633 1.99180 0.71505 0.74770 0.79070 0.54190 0.54461 0.27547 0.21221 0.36502 0.00122 0.01165 -0.02302 0.01005 0.00667 0.00249 1.99180 0.72181 0.66503 0.76117 0.59344 0.49133 0.18985 0.27713 0.40571 0.01054 0.00469 -0.02345 0.01430 0.00788 0.00722 1.99177 0.71683 0.77359 0.75921 0.54025 0.52944 0.20241 0.24260 0.37652 0.00573 0.00515 -0.02281 0.01186 0.00378 0.00485 1.99173 0.71138 0.74681 0.75997 0.57869 0.54471 0.14154 0.26795 0.40312 -0.00082 0.01342 -0.02307 0.01086 0.00503 0.00226 0.50871 0.25231 0.51895 0.27236 0.52225 0.28189</matrix>
        </module>
    </comment>

Output text.

<comment class="example.output2" id="l601.grossorbpop">
        <module cmlx:templateRef="l601.grossorbpop">
            <array dataType="xsd:integer" dictRef="cc:serial" size="160">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160</array>
            <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="160">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|2   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|4   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|5   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|6   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|7   H  1S|2S|3PX|3PY|3PZ|8   H  1S|2S|3PX|3PY|3PZ|9   H  1S|2S|3PX|3PY|3PZ|10  H  1S|2S|3PX|3PY|3PZ|11  H  1S|2S|3PX|3PY|3PZ|12  H  1S|2S|3PX|3PY|3PZ|13  H  1S|2S|3PX|3PY|3PZ|14  H  1S|2S|3PX|3PY|3PZ|15  H  1S|2S|3PX|3PY|3PZ|16  H  1S|2S|3PX|3PY|3PZ|17  O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|18  H  1S|2S|3PX|3PY|3PZ</array>
            <array dataType="xsd:double" dictRef="g:totaloccup" size="160">1.99219 0.68297 0.68503 0.68528 0.71800 0.58343 0.25325 0.27660 0.31787 -0.00425 -0.00752 -0.00957 0.00774 0.00634 0.00952 1.99224 0.68731 0.69576 0.69718 0.71906 0.56950 0.24890 0.27085 0.32013 -0.00480 -0.00619 -0.00959 0.00777 0.00675 0.00853 1.99247 0.70345 0.66842 0.78421 0.67006 0.43072 0.20605 0.18422 0.19079 -0.00504 0.00172 -0.00463 0.01706 0.02053 0.01130 1.99190 0.70780 0.72191 0.75572 0.59998 0.49460 0.18339 0.18595 0.40345 -0.00181 0.00147 -0.02285 0.01283 0.00457 0.00359 1.99221 0.68523 0.70146 0.69467 0.70491 0.58108 0.25009 0.28354 0.31768 -0.00373 -0.00771 -0.01006 0.00784 0.00711 0.01085 1.99219 0.68314 0.69338 0.67555 0.71931 0.58406 0.29786 0.23249 0.31646 -0.00918 -0.00188 -0.00905 0.00785 0.01022 0.00420 0.53793 0.35499 0.00336 0.00376 0.00488 0.53757 0.36185 0.00250 0.00376 0.00575 0.55533 0.35425 0.00330 0.00322 0.00659 0.53600 0.37351 0.00357 0.00627 0.00309 0.53284 0.35370 0.00320 0.00381 0.00507 0.53733 0.35302 0.00513 0.00230 0.00458 0.53691 0.34948 0.00342 0.00229 0.00630 0.53162 0.34592 0.00251 0.00385 0.00574 0.53694 0.34947 0.00248 0.00365 0.00588 0.52866 0.33517 0.00363 0.00323 0.00512 1.99253 0.89644 0.81043 1.15079 0.95674 0.98710 0.40330 0.75840 0.58409 0.00407 -0.01452 -0.00648 0.00247 0.01011 0.00271 0.50330 0.16800 0.01760 0.01140 0.01092</array>
            <array dataType="xsd:double" dictRef="g:alphaoccup" size="160">0.99610 0.34147 0.34292 0.34242 0.35904 0.29168 0.12701 0.13814 0.15892 -0.00210 -0.00378 -0.00479 0.00387 0.00317 0.00480 0.99613 0.34407 0.34843 0.34923 0.35985 0.28458 0.12360 0.13564 0.16007 -0.00245 -0.00304 -0.00482 0.00387 0.00340 0.00421 0.99623 0.34880 0.33118 0.38715 0.32695 0.20794 0.10514 0.08664 0.09284 -0.00237 0.00081 -0.00194 0.00856 0.01350 0.00723 0.99586 0.36473 0.37897 0.38542 0.53415 0.28197 0.10531 0.10006 0.34961 -0.00399 -0.00306 -0.00636 0.00648 0.00223 0.00185 0.99609 0.34048 0.34223 0.34507 0.35017 0.28284 0.11658 0.13877 0.15131 -0.00204 -0.00382 -0.00475 0.00397 0.00572 0.00626 0.99609 0.34167 0.34687 0.33799 0.36013 0.29229 0.14923 0.11625 0.15860 -0.00460 -0.00098 -0.00452 0.00392 0.00507 0.00212 0.26903 0.17749 0.00169 0.00188 0.00244 0.26848 0.18095 0.00125 0.00188 0.00288 0.29406 0.19115 0.00162 0.00171 0.00328 0.25951 0.17237 0.00184 0.00316 0.00279 0.27987 0.18597 0.00158 0.00191 0.00252 0.26843 0.17620 0.00257 0.00115 0.00229 0.26831 0.17437 0.00171 0.00115 0.00315 0.27940 0.18248 0.00128 0.00193 0.00282 0.26886 0.17521 0.00124 0.00182 0.00294 0.26420 0.16710 0.00181 0.00162 0.00257 0.99629 0.45201 0.41332 0.58442 0.49048 0.48822 0.20249 0.37837 0.29540 0.00196 -0.00738 -0.00314 0.00141 0.00508 0.00137 0.25165 0.08947 0.00886 0.00579 0.00547</array>
            <array dataType="xsd:double" dictRef="g:betaoccup" size="160">0.99610 0.34150 0.34211 0.34287 0.35896 0.29175 0.12623 0.13846 0.15895 -0.00214 -0.00375 -0.00478 0.00387 0.00317 0.00472 0.99612 0.34324 0.34733 0.34795 0.35920 0.28492 0.12530 0.13521 0.16006 -0.00235 -0.00315 -0.00477 0.00390 0.00334 0.00432 0.99624 0.35466 0.33724 0.39706 0.34311 0.22277 0.10091 0.09759 0.09795 -0.00267 0.00090 -0.00269 0.00849 0.00703 0.00406 0.99604 0.34307 0.34294 0.37030 0.06583 0.21263 0.07807 0.08589 0.05384 0.00217 0.00453 -0.01648 0.00634 0.00234 0.00174 0.99612 0.34475 0.35923 0.34960 0.35474 0.29825 0.13351 0.14477 0.16638 -0.00169 -0.00389 -0.00531 0.00387 0.00138 0.00459 0.99609 0.34147 0.34651 0.33756 0.35918 0.29177 0.14863 0.11624 0.15786 -0.00458 -0.00090 -0.00453 0.00393 0.00515 0.00208 0.26890 0.17750 0.00168 0.00188 0.00244 0.26910 0.18089 0.00125 0.00188 0.00287 0.26127 0.16310 0.00167 0.00151 0.00331 0.27649 0.20114 0.00173 0.00311 0.00030 0.25297 0.16772 0.00162 0.00190 0.00255 0.26891 0.17682 0.00256 0.00114 0.00229 0.26860 0.17510 0.00171 0.00114 0.00315 0.25222 0.16344 0.00123 0.00192 0.00292 0.26809 0.17426 0.00124 0.00183 0.00294 0.26446 0.16807 0.00181 0.00161 0.00256 0.99625 0.44443 0.39712 0.56637 0.46626 0.49888 0.20081 0.38002 0.28869 0.00212 -0.00714 -0.00334 0.00106 0.00503 0.00133 0.25165 0.07854 0.00875 0.00561 0.00545</array>
            <array dataType="xsd:double" dictRef="g:spin" size="160">0.00000 -0.00003 0.00082 -0.00045 0.00008 -0.00008 0.00078 -0.00031 -0.00002 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00007 0.00001 0.00082 0.00109 0.00128 0.00065 -0.00034 -0.00170 0.00043 0.00001 -0.00010 0.00011 -0.00005 -0.00003 0.00006 -0.00011 -0.00001 -0.00586 -0.00606 -0.00992 -0.01616 -0.01483 0.00423 -0.01095 -0.00510 0.00030 -0.00009 0.00075 0.00007 0.00647 0.00317 -0.00017 0.02166 0.03603 0.01513 0.46832 0.06934 0.02724 0.01417 0.29577 -0.00616 -0.00759 0.01012 0.00014 -0.00012 0.00011 -0.00002 -0.00428 -0.01699 -0.00453 -0.00456 -0.01541 -0.01693 -0.00600 -0.01507 -0.00034 0.00007 0.00056 0.00010 0.00434 0.00167 0.00000 0.00021 0.00037 0.00043 0.00095 0.00052 0.00060 0.00002 0.00073 -0.00002 -0.00008 0.00001 -0.00001 -0.00008 0.00005 0.00013 -0.00002 0.00001 0.00000 0.00000 -0.00062 0.00006 0.00000 0.00000 0.00001 0.03279 0.02806 -0.00005 0.00019 -0.00003 -0.01697 -0.02878 0.00010 0.00006 0.00248 0.02690 0.01825 -0.00004 0.00001 -0.00004 -0.00048 -0.00062 0.00001 0.00001 0.00000 -0.00029 -0.00073 0.00000 0.00001 0.00001 0.02719 0.01904 0.00004 0.00001 -0.00010 0.00077 0.00094 0.00000 0.00000 0.00000 -0.00026 -0.00096 0.00000 0.00001 0.00001 0.00004 0.00758 0.01620 0.01805 0.02421 -0.01066 0.00168 -0.00165 0.00671 -0.00016 -0.00023 0.00020 0.00035 0.00005 0.00004 0.00000 0.01093 0.00011 0.00018 0.00002</array>
        </module>
    </comment>

Template definition.

<templateList>  <template id="gross" pattern="\s{20,}\d+.*" endPattern=".*$\s{20,}\d+.*" endPattern2="~" endOffset="1" repeat="*">    <record id="serial">{1_5I,cc:serial}</record>    <record id="row" repeat="*">{I,cc:serial}{X,x:label}\s{7,}{1_5F,x:floatArr}</record>
        </template>  <template id="gross" pattern="\s{20,}TOTAL\s*ALPHA\s*BETA\s*SPIN.*" endPattern=".*$\s{20,}\d+.*" endPattern2="~" endOffset="1">    <record />    <record id="row" repeat="*">{I,cc:serial}{X,x:label}\s{7,}{F,g:totaloccup}{F,g:alphaoccup}{F,g:betaoccup}{F,g:spin}</record>
        </template>
    </templateList>
<transform process="joinArrays" xpath=".//cml:array[@dictRef='cc:serial']" />
<transform process="createMatrix" xpath="." from=".//cml:array[@dictRef='x:floatArr']" dictRef="g:totaloccup" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:serial']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:label']" delimiter="|" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='g:totaloccup']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='g:alphaoccup']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='g:betaoccup']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='g:spin']" />
<transform process="pullup" xpath=".//cml:array" repeat="3" />
<transform process="pullup" xpath=".//cml:matrix" repeat="3" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />