orbitalenergies

Table 379. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
idorbitalenergies
nameOrbital energies section
pattern\s*\-+\s*$\s*ORBITAL\sENERGIES\s*$\s*\-+\s*
endPattern\s+\*{5,}.*
endPattern2\-+.*$\S+.*
endPattern3~
endOffset0
repeat*
xml:baseorbitals/orbitalenergies.xml


Input. 

----------------
ORBITAL ENERGIES
----------------
                 SPIN UP ORBITALS
  NO   OCC          E(Eh)            E(eV) 
   0   1.0000    -323.657979     -8807.1814 
   1   1.0000    -323.657978     -8807.1813 
   2   1.0000     -39.280111     -1068.8662 
   3   1.0000     -39.280108     -1068.8661 
   4   1.0000     -34.452726      -937.5063 
   5   1.0000     -34.452724      -937.5063 
   6   1.0000     -34.452450      -937.4988 
   7   1.0000     -34.452447      -937.4988 
   8   1.0000     -34.423407      -936.7085 
   9   1.0000     -34.423406      -936.7085 
  10   1.0000     -14.766703      -401.8224 
  11   1.0000     -14.766701      -401.8224 
  12   1.0000     -14.644236      -398.4899 
  13   1.0000     -14.644236      -398.4899 
  14   1.0000     -14.644233      -398.4898 
  15   1.0000     -14.644233      -398.4898 
  16   1.0000     -14.631592      -398.1459 
  17   1.0000     -14.631589      -398.1458 
  18   1.0000     -14.631553      -398.1448 
  19   1.0000     -14.631553      -398.1448 
  20   1.0000     -14.598246      -397.2385 
  21   1.0000     -14.598246      -397.2385 
  22   1.0000      -4.713677      -128.2657 
  23   1.0000      -4.713677      -128.2657 
  24   1.0000      -3.209603       -87.3377 
  25   1.0000      -3.209603       -87.3377 
  26   1.0000      -3.209031       -87.3222 
  27   1.0000      -3.209031       -87.3222 
  28   1.0000      -3.152562       -85.7856 
  29   1.0000      -3.152561       -85.7856 
  30   1.0000      -1.387210       -37.7479 
  31   1.0000      -1.379013       -37.5249 
  32   1.0000      -1.216529       -33.1034 
  33   1.0000      -1.209335       -32.9077 
  34   1.0000      -1.209075       -32.9006 
  35   1.0000      -1.208352       -32.8809 
  36   1.0000      -1.199361       -32.6363 
  37   1.0000      -1.199282       -32.6341 
  38   1.0000      -1.161818       -31.6147 
  39   1.0000      -1.161704       -31.6116 
  40   1.0000      -0.821106       -22.3434 
  41   1.0000      -0.820190       -22.3185 
  42   1.0000      -0.804850       -21.9011 
  43   1.0000      -0.797990       -21.7144 
  44   1.0000      -0.797409       -21.6986 
  45   1.0000      -0.793806       -21.6006 
  46   1.0000      -0.793189       -21.5838 
  47   1.0000      -0.789706       -21.4890 
  48   1.0000      -0.781501       -21.2657 
  49   1.0000      -0.775091       -21.0913 
  50   1.0000      -0.763568       -20.7777 
  51   1.0000      -0.759201       -20.6589 
  52   1.0000      -0.758066       -20.6280 
  53   1.0000      -0.753989       -20.5171 
  54   1.0000      -0.751502       -20.4494 
  55   1.0000      -0.751035       -20.4367 
  56   1.0000      -0.747080       -20.3291 
  57   1.0000      -0.743042       -20.2192 
  58   1.0000      -0.736553       -20.0426 
  59   1.0000      -0.720697       -19.6112 
  60   1.0000      -0.686689       -18.6858 
  61   1.0000      -0.671463       -18.2714 
  62   1.0000      -0.658016       -17.9055 
  63   1.0000      -0.654115       -17.7994 
  64   1.0000      -0.646827       -17.6011 
  65   1.0000      -0.643733       -17.5169 
  66   1.0000      -0.638392       -17.3715 
  67   1.0000      -0.636624       -17.3234 
  68   1.0000      -0.630726       -17.1629 
  69   1.0000      -0.630283       -17.1509 
  70   1.0000      -0.626973       -17.0608 
  71   1.0000      -0.626813       -17.0565 
  72   1.0000      -0.547963       -14.9108 
  73   1.0000      -0.547607       -14.9011 
  74   1.0000      -0.541200       -14.7268 
  75   1.0000      -0.539310       -14.6754 
  76   1.0000      -0.512601       -13.9486 
  77   1.0000      -0.486803       -13.2466 
  78   1.0000      -0.482326       -13.1247 
  79   1.0000      -0.464153       -12.6303 
  80   0.0000      -0.240798        -6.5524 
  81   0.0000      -0.225669        -6.1408 
  82   0.0000      -0.222898        -6.0654 
  83   0.0000      -0.211297        -5.7497 
  84   0.0000      -0.177959        -4.8425 
  85   0.0000      -0.171478        -4.6662 
  86   0.0000      -0.169379        -4.6090 
  87   0.0000      -0.161322        -4.3898 
  88   0.0000      -0.158061        -4.3011 
  89   0.0000      -0.153765        -4.1842 
  90   0.0000      -0.151644        -4.1265 
  91   0.0000      -0.142134        -3.8677 
  92   0.0000      -0.118673        -3.2293 
  93   0.0000      -0.100828        -2.7437 
  94   0.0000      -0.097309        -2.6479 
  95   0.0000      -0.096659        -2.6302 
  96   0.0000      -0.092948        -2.5293 
  97   0.0000      -0.092875        -2.5273 
  98   0.0000      -0.082603        -2.2478 
  99   0.0000      -0.080086        -2.1793 
 100   0.0000      -0.077679        -2.1137 
 101   0.0000      -0.072165        -1.9637 
 102   0.0000      -0.045970        -1.2509 
 103   0.0000      -0.044697        -1.2163 
 104   0.0000      -0.038631        -1.0512 
 105   0.0000      -0.038272        -1.0414 
 106   0.0000      -0.028839        -0.7847 
 107   0.0000       0.003252         0.0885 
 108   0.0000       0.003626         0.0987 
 109   0.0000       0.028158         0.7662 
 110   0.0000       0.037998         1.0340 
 111   0.0000       0.045099         1.2272 
 112   0.0000       0.049057         1.3349 
 113   0.0000       0.063063         1.7160 
 114   0.0000       0.064890         1.7657 
 115   0.0000       0.065250         1.7755 
 116   0.0000       0.069600         1.8939 
 117   0.0000       0.071539         1.9467 
 118   0.0000       0.080476         2.1899 
 119   0.0000       0.081683         2.2227 
 120   0.0000       0.087189         2.3725 
 121   0.0000       0.115178         3.1342 
 122   0.0000       0.119811         3.2602 
 123   0.0000       0.123387         3.3575 
 124   0.0000       0.136719         3.7203 
 125   0.0000       0.137368         3.7380 
 126   0.0000       0.144429         3.9301 
 127   0.0000       0.145523         3.9599 
 128   0.0000       0.154166         4.1951 
 129   0.0000       0.160913         4.3787 
 130   0.0000       0.166323         4.5259 
 131   0.0000       0.166538         4.5317 
 132   0.0000       0.187412         5.0997 
 133   0.0000       0.191508         5.2112 
 134   0.0000       0.207695         5.6517 
 135   0.0000       0.215705         5.8696 
 136   0.0000       0.221316         6.0223 
 137   0.0000       0.228547         6.2191 
 138   0.0000       0.229264         6.2386 
 139   0.0000       0.241379         6.5683 
 140   0.0000       0.246454         6.7064 
 141   0.0000       0.252787         6.8787 
 142   0.0000       0.258733         7.0405 
 143   0.0000       0.259161         7.0521 
 144   0.0000       0.283673         7.7191 
 145   0.0000       0.285869         7.7789 
 146   0.0000       0.286176         7.7872 
 147   0.0000       0.297071         8.0837 
 148   0.0000       0.304070         8.2742 
 149   0.0000       0.305368         8.3095 
 150   0.0000       0.312779         8.5112 
 151   0.0000       0.313075         8.5192 
 152   0.0000       0.317191         8.6312 
 153   0.0000       0.320673         8.7260 
 154   0.0000       0.328979         8.9520 
 155   0.0000       0.331597         9.0232 
 156   0.0000       0.339337         9.2338 
 157   0.0000       0.342496         9.3198 
 158   0.0000       0.348529         9.4840 
 159   0.0000       0.351954         9.5772 
 160   0.0000       0.355939         9.6856 
 161   0.0000       0.365534         9.9467 
 162   0.0000       0.369595        10.0572 
 163   0.0000       0.380253        10.3472 
 164   0.0000       0.381451        10.3798 
 165   0.0000       0.400366        10.8945 
 166   0.0000       0.415285        11.3005 
 167   0.0000       0.421934        11.4814 
 168   0.0000       0.439394        11.9565 
 169   0.0000       0.460740        12.5374 
 170   0.0000       0.464113        12.6292 
 171   0.0000       0.472868        12.8674 
 172   0.0000       0.474754        12.9187 
 173   0.0000       0.477592        12.9959 
 174   0.0000       0.528429        14.3793 
 175   0.0000       0.529196        14.4001 
 176   0.0000       0.544408        14.8141 
 177   0.0000       0.549977        14.9656 
 178   0.0000       0.554855        15.0984 
 179   0.0000       0.567729        15.4487 
 180   0.0000       0.598541        16.2871 
 181   0.0000       0.608019        16.5450 
 182   0.0000       0.627657        17.0794 
 183   0.0000       0.655795        17.8451 
 184   0.0000       0.657311        17.8863 
 185   0.0000       0.670469        18.2444 
 186   0.0000       0.674366        18.3504 
 187   0.0000       0.700423        19.0595 
 188   0.0000       0.728793        19.8315 
 189   0.0000       0.736663        20.0456 
 190   0.0000       0.755455        20.5570 
 191   0.0000       0.756948        20.5976 
 192   0.0000       0.778374        21.1806 
 193   0.0000       0.783845        21.3295 
 194   0.0000       0.813205        22.1284 
 195   0.0000       0.813472        22.1357 
 196   0.0000       0.826428        22.4882 
 197   0.0000       0.832082        22.6421 
 198   0.0000       0.849629        23.1196 
 199   0.0000       0.849639        23.1199 
 200   0.0000       0.854582        23.2544 
 201   0.0000       0.855593        23.2819 
 202   0.0000       0.860792        23.4233 
 203   0.0000       0.884413        24.0661 
 204   0.0000       0.892218        24.2785 
 205   0.0000       0.896880        24.4053 
 206   0.0000       0.917933        24.9782 
 207   0.0000       0.922411        25.1001 
 208   0.0000       0.931310        25.3422 
 209   0.0000       0.935221        25.4487 
 210   0.0000       0.963552        26.2196 
 211   0.0000       0.975796        26.5528 
 212   0.0000       1.000241        27.2179 
 213   0.0000       1.003272        27.3004 
 214   0.0000       1.004451        27.3325 
 215   0.0000       1.015804        27.6414 
 216   0.0000       1.020145        27.7596 
 217   0.0000       1.027505        27.9598 
 218   0.0000       1.032689        28.1009 
 219   0.0000       1.037200        28.2237 
 220   0.0000       1.051031        28.6000 
 221   0.0000       1.065081        28.9823 
 222   0.0000       1.076834        29.3021 
 223   0.0000       1.081542        29.4303 
 224   0.0000       1.086253        29.5585 
 225   0.0000       1.092706        29.7340 
 226   0.0000       1.107537        30.1376 
 227   0.0000       1.110436        30.2165 
 228   0.0000       1.131252        30.7829 
 229   0.0000       1.151745        31.3406 
 230   0.0000       1.155823        31.4516 
 231   0.0000       1.162246        31.6263 
 232   0.0000       1.243214        33.8296 
 233   0.0000       1.265476        34.4354 
 234   0.0000       1.279892        34.8276 
 235   0.0000       1.286375        35.0040 
 236   0.0000       1.303932        35.4818 
 237   0.0000       1.307092        35.5678 
 238   0.0000       1.321630        35.9634 
 239   0.0000       1.358905        36.9777 
 240   0.0000       1.378822        37.5197 
 241   0.0000       1.382581        37.6219 
 242   0.0000       1.384886        37.6847 
 243   0.0000       1.402923        38.1755 
 244   0.0000       1.403682        38.1961 
 245   0.0000       1.421250        38.6742 
 246   0.0000       1.422413        38.7058 
 247   0.0000       1.469473        39.9864 
 248   0.0000       1.497353        40.7450 
 249   0.0000       1.508301        41.0429 
 250   0.0000       1.508721        41.0544 
 251   0.0000       1.535207        41.7751 
 252   0.0000       1.543410        41.9983 
 253   0.0000       1.555178        42.3185 
 254   0.0000       1.560049        42.4511 
 255   0.0000       1.574761        42.8514 
 256   0.0000       1.578170        42.9442 
 257   0.0000       1.581829        43.0438 
 258   0.0000       1.584128        43.1063 
 259   0.0000       1.592418        43.3319 
 260   0.0000       1.596788        43.4508 
 261   0.0000       1.608797        43.7776 
 262   0.0000       1.610460        43.8228 
 263   0.0000       1.616772        43.9946 
 264   0.0000       1.625798        44.2402 
 265   0.0000       1.634858        44.4868 
 266   0.0000       1.657508        45.1031 
 267   0.0000       1.660296        45.1789 
 268   0.0000       1.674991        45.5788 
 269   0.0000       1.677323        45.6423 
 270   0.0000       1.686251        45.8852 
 271   0.0000       1.698176        46.2097 
 272   0.0000       1.727332        47.0031 
 273   0.0000       1.738260        47.3005 
 274   0.0000       1.738313        47.3019 
 275   0.0000       1.738540        47.3081 
 276   0.0000       1.757894        47.8347 
 277   0.0000       1.770769        48.1851 
 278   0.0000       1.776282        48.3351 
 279   0.0000       1.777871        48.3783 
 280   0.0000       1.802814        49.0571 
 281   0.0000       1.810099        49.2553 
 282   0.0000       1.810684        49.2712 
 283   0.0000       1.837461        49.9998 
 284   0.0000       1.842090        50.1258 
 285   0.0000       1.842680        50.1419 
 286   0.0000       1.849930        50.3391 
 287   0.0000       1.859857        50.6093 
 288   0.0000       1.884281        51.2739 
 289   0.0000       1.919223        52.2247 
 290   0.0000       1.922697        52.3193 
 291   0.0000       1.947441        52.9926 
 292   0.0000       1.956557        53.2406 
 293   0.0000       1.958755        53.3004 
 294   0.0000       1.961123        53.3649 
 295   0.0000       1.969717        53.5987 
 296   0.0000       2.012142        54.7532 
 297   0.0000       2.015404        54.8419 
 298   0.0000       2.053595        55.8812 
 299   0.0000       2.068992        56.3001 
 300   0.0000       2.069633        56.3176 
 301   0.0000       2.073897        56.4336 
 302   0.0000       2.100648        57.1615 
 303   0.0000       2.118061        57.6354 
 304   0.0000       2.124711        57.8163 
 305   0.0000       2.135558        58.1115 
 306   0.0000       2.159082        58.7516 
 307   0.0000       2.164053        58.8869 
 308   0.0000       2.183360        59.4123 
 309   0.0000       2.185958        59.4830 
 310   0.0000       2.190270        59.6003 
 311   0.0000       2.200078        59.8672 
 312   0.0000       2.208889        60.1069 
 313   0.0000       2.226528        60.5869 
 314   0.0000       2.241772        61.0017 
 315   0.0000       2.244471        61.0752 
 316   0.0000       2.250425        61.2372 
 317   0.0000       2.250497        61.2391 
 318   0.0000       2.255821        61.3840 
 319   0.0000       2.259545        61.4853 
 320   0.0000       2.262213        61.5580 
 321   0.0000       2.264964        61.6328 
 322   0.0000       2.274751        61.8991 
 323   0.0000       2.286048        62.2065 
 324   0.0000       2.300264        62.5934 
 325   0.0000       2.302174        62.6453 
 326   0.0000       2.315522        63.0086 
 327   0.0000       2.327847        63.3439 
 328   0.0000       2.336672        63.5841 
 329   0.0000       2.351648        63.9916 
 330   0.0000       2.353644        64.0459 
 331   0.0000       2.358297        64.1725 
 332   0.0000       2.363948        64.3263 
 333   0.0000       2.390579        65.0510 
 334   0.0000       2.390649        65.0529 
 335   0.0000       2.401531        65.3490 
 336   0.0000       2.402918        65.3867 
 337   0.0000       2.419453        65.8367 
 338   0.0000       2.419574        65.8399 
 339   0.0000       2.440106        66.3987 
 340   0.0000       2.448462        66.6260 
 341   0.0000       2.450858        66.6912 
 342   0.0000       2.462656        67.0123 
 343   0.0000       2.468107        67.1606 
 344   0.0000       2.469169        67.1895 
 345   0.0000       2.484982        67.6198 
 346   0.0000       2.507277        68.2265 
 347   0.0000       2.521722        68.6195 
 348   0.0000       2.534564        68.9690 
 349   0.0000       2.577856        70.1470 
 350   0.0000       2.578206        70.1565 
 351   0.0000       2.605825        70.9081 
 352   0.0000       2.619843        71.2896 
 353   0.0000       2.662446        72.4488 
 354   0.0000       2.696071        73.3638 
 355   0.0000       2.704219        73.5855 
 356   0.0000       2.779051        75.6218 
 357   0.0000       2.781481        75.6879 
 358   0.0000       2.793397        76.0122 
 359   0.0000       2.810029        76.4648 
 360   0.0000       2.915904        79.3458 
 361   0.0000       2.928130        79.6785 
 362   0.0000       2.933663        79.8290 
 363   0.0000       2.940988        80.0284 
 364   0.0000       2.943810        80.1051 
 365   0.0000       2.952320        80.3367 
 366   0.0000       2.964650        80.6722 
 367   0.0000       2.966034        80.7099 
 368   0.0000       2.973730        80.9193 
 369   0.0000       2.986206        81.2588 
 370   0.0000       2.999518        81.6210 
 371   0.0000       3.012922        81.9858 
 372   0.0000       3.042019        82.7775 
 373   0.0000       3.050432        83.0065 
 374   0.0000       3.054546        83.1184 
 375   0.0000       3.060267        83.2741 
 376   0.0000       3.065738        83.4230 
 377   0.0000       3.072933        83.6188 
 378   0.0000       3.073342        83.6299 
 379   0.0000       3.075751        83.6954 
 380   0.0000       3.170168        86.2647 
 381   0.0000       3.180692        86.5510 
 382   0.0000       3.185979        86.6949 
 383   0.0000       3.205509        87.2263 
 384   0.0000       3.207892        87.2912 
 385   0.0000       3.260928        88.7343 
 386   0.0000       3.267991        88.9266 
 387   0.0000       3.287312        89.4523 
 388   0.0000       3.357676        91.3670 
 389   0.0000       3.375655        91.8562 
 390   0.0000       3.382141        92.0327 
 391   0.0000       3.385793        92.1321 
 392   0.0000       3.406042        92.6831 
 393   0.0000       3.429832        93.3305 
 394   0.0000       3.459874        94.1480 
 395   0.0000       3.483438        94.7892 
 396   0.0000       3.629962        98.7763 
 397   0.0000       3.642439        99.1158 
 398   0.0000       3.667213        99.7899 
 399   0.0000       3.699854       100.6781 
 400   0.0000       3.706063       100.8471 
 401   0.0000       3.717595       101.1609 
 402   0.0000       3.750146       102.0467 
 403   0.0000       3.752215       102.1030 
 404   0.0000       3.796383       103.3048 
 405   0.0000       3.818185       103.8981 
 406   0.0000       3.859127       105.0122 
 407   0.0000       3.859429       105.0204 
 408   0.0000       3.869523       105.2951 
 409   0.0000       3.881285       105.6151 
 410   0.0000       3.885013       105.7166 
 411   0.0000       3.886559       105.7587 
 412   0.0000       3.886650       105.7611 
 413   0.0000       3.915222       106.5386 
 414   0.0000       3.915321       106.5413 
 415   0.0000       3.934972       107.0760 
 416   0.0000       3.956974       107.6747 
 417   0.0000       3.968897       107.9992 
 418   0.0000       4.027675       109.5986 
 419   0.0000       4.033781       109.7648 
 420   0.0000       4.047622       110.1414 
 421   0.0000       4.048533       110.1662 
 422   0.0000       4.073700       110.8510 
 423   0.0000       4.076964       110.9398 
 424   0.0000       4.083489       111.1174 
 425   0.0000       4.092455       111.3614 
 426   0.0000       4.129217       112.3617 
 427   0.0000       4.133794       112.4863 
 428   0.0000       4.135869       112.5427 
 429   0.0000       4.149799       112.9218 
 430   0.0000       4.162356       113.2635 
 431   0.0000       4.167782       113.4111 
 432   0.0000       4.168682       113.4356 
 433   0.0000       4.169988       113.4712 
 434   0.0000       4.174167       113.5849 
 435   0.0000       4.187077       113.9362 
 436   0.0000       4.189317       113.9971 
 437   0.0000       4.189417       113.9998 
 438   0.0000       4.203429       114.3811 
 439   0.0000       4.246843       115.5625 
 440   0.0000       4.247785       115.5881 
 441   0.0000       4.250136       115.6521 
 442   0.0000       4.252309       115.7112 
 443   0.0000       4.265013       116.0569 
 444   0.0000       4.265238       116.0630 
 445   0.0000       4.276271       116.3633 
 446   0.0000       4.282864       116.5427 
 447   0.0000       4.283559       116.5616 
 448   0.0000       4.291110       116.7670 
 449   0.0000       4.331306       117.8608 
 450   0.0000       4.336870       118.0122 
 451   0.0000       4.353720       118.4708 
 452   0.0000       4.364049       118.7518 
 453   0.0000       4.384547       119.3096 
 454   0.0000       4.391670       119.5034 
 455   0.0000       4.414266       120.1183 
 456   0.0000       4.460425       121.3743 
 457   0.0000       4.475630       121.7881 
 458   0.0000       4.478765       121.8734 
 459   0.0000       4.486319       122.0790 
 460   0.0000       4.490514       122.1931 
 461   0.0000       4.494815       122.3101 
 462   0.0000       4.499631       122.4412 
 463   0.0000       4.502317       122.5143 
 464   0.0000       4.531925       123.3199 
 465   0.0000       4.537808       123.4800 
 466   0.0000       4.543832       123.6440 
 467   0.0000       4.548027       123.7581 
 468   0.0000       4.550349       123.8213 
 469   0.0000       4.602197       125.2322 
 470   0.0000       4.603193       125.2593 
 471   0.0000       4.609650       125.4349 
 472   0.0000       4.609768       125.4382 
 473   0.0000       4.615547       125.5954 
 474   0.0000       4.616549       125.6227 
 475   0.0000       4.630980       126.0154 
 476   0.0000       4.645505       126.4106 
 477   0.0000       4.671410       127.1155 
 478   0.0000       4.671649       127.1220 
 479   0.0000       4.687714       127.5592 
 480   0.0000       4.697390       127.8225 
 481   0.0000       4.705759       128.0502 
 482   0.0000       4.712844       128.2430 
 483   0.0000       4.716372       128.3390 
 484   0.0000       4.744223       129.0969 
 485   0.0000       4.745862       129.1415 
 486   0.0000       4.746779       129.1664 
 487   0.0000       4.753167       129.3403 
 488   0.0000       4.762542       129.5954 
 489   0.0000       4.782005       130.1250 
 490   0.0000       4.796746       130.5261 
 491   0.0000       4.802337       130.6782 
 492   0.0000       4.865455       132.3958 
 493   0.0000       4.899373       133.3187 
 494   0.0000       4.943681       134.5244 
 495   0.0000       4.980542       135.5274 
 496   0.0000       5.030611       136.8899 
 497   0.0000       5.043867       137.2506 
 498   0.0000       5.049572       137.4058 
 499   0.0000       5.119067       139.2969 
 500   0.0000       5.207029       141.6905 
 501   0.0000       5.215501       141.9210 
 502   0.0000       5.219996       142.0433 
 503   0.0000       5.241696       142.6338 
 504   0.0000       5.243170       142.6739 
 505   0.0000       5.245666       142.7418 
 506   0.0000       5.347394       145.5100 
 507   0.0000       5.355426       145.7286 
 508   0.0000       5.358015       145.7990 
 509   0.0000       5.359108       145.8287 
 510   0.0000       5.386303       146.5687 
 511   0.0000       5.389689       146.6609 
 512   0.0000       5.393548       146.7659 
 513   0.0000       5.402045       146.9971 
 514   0.0000       5.447181       148.2253 
 515   0.0000       5.460910       148.5989 
 516   0.0000       5.470955       148.8722 
 517   0.0000       5.477733       149.0567 
 518   0.0000       5.478790       149.0854 
 519   0.0000       5.480508       149.1322 
 520   0.0000       5.507086       149.8554 
 521   0.0000       5.508723       149.9000 
 522   0.0000       5.513542       150.0311 
 523   0.0000       5.513661       150.0343 
 524   0.0000       5.554787       151.1534 
 525   0.0000       5.569554       151.5553 
 526   0.0000       5.613771       152.7585 
 527   0.0000       5.617522       152.8606 
 528   0.0000       5.622459       152.9949 
 529   0.0000       5.627137       153.1222 
 530   0.0000       5.684914       154.6944 
 531   0.0000       5.735393       156.0680 
 532   0.0000       5.771334       157.0460 
 533   0.0000       5.809812       158.0930 
 534   0.0000       5.816049       158.2627 
 535   0.0000       5.832757       158.7174 
 536   0.0000       5.840263       158.9216 
 537   0.0000       5.843600       159.0124 
 538   0.0000       5.846921       159.1028 
 539   0.0000       5.850278       159.1942 
 540   0.0000       6.521704       177.4646 
 541   0.0000       6.605982       179.7579 
 542   0.0000       6.623990       180.2479 
 543   0.0000       6.658721       181.1930 
 544   0.0000       6.658929       181.1987 
 545   0.0000       6.662312       181.2907 
 546   0.0000       6.665792       181.3854 
 547   0.0000       6.708752       182.5544 
 548   0.0000       6.816223       185.4789 
 549   0.0000       6.817045       185.5012 
 550   0.0000       6.874106       187.0539 
 551   0.0000       6.884993       187.3502 
 552   0.0000       6.893596       187.5843 
 553   0.0000       6.968239       189.6154 
 554   0.0000       7.102287       193.2631 
 555   0.0000       7.173334       195.1963 
 556   0.0000       7.254211       197.3971 
 557   0.0000       7.299985       198.6427 
 558   0.0000      31.565046       858.9286 
 559   0.0000      31.571001       859.0906 
 560   0.0000      31.621712       860.4705 
 561   0.0000      31.622848       860.5014 
 562   0.0000      31.636854       860.8826 
 563   0.0000      31.647421       861.1701 
 564   0.0000      31.850098       866.6852 
 565   0.0000      31.875559       867.3781 
 566   0.0000      32.202709       876.2803 
 567   0.0000      32.241717       877.3417 
 568   0.0000      33.249340       904.7605 
 569   0.0000      33.259048       905.0247 

                 SPIN DOWN ORBITALS
  NO   OCC          E(Eh)            E(eV) 
   0   1.0000    -323.657619     -8807.1716 
   1   1.0000    -323.657618     -8807.1715 
   2   1.0000     -39.257516     -1068.2513 
   3   1.0000     -39.257513     -1068.2512 
   4   1.0000     -34.427577      -936.8220 
   5   1.0000     -34.427575      -936.8219 
   6   1.0000     -34.427311      -936.8148 
   7   1.0000     -34.427309      -936.8147 
   8   1.0000     -34.417386      -936.5447 
   9   1.0000     -34.417384      -936.5446 
  10   1.0000     -14.766641      -401.8207 
  11   1.0000     -14.766639      -401.8207 
  12   1.0000     -14.641780      -398.4231 
  13   1.0000     -14.641780      -398.4231 
  14   1.0000     -14.641778      -398.4230 
  15   1.0000     -14.641778      -398.4230 
  16   1.0000     -14.628956      -398.0741 
  17   1.0000     -14.628955      -398.0741 
  18   1.0000     -14.628921      -398.0732 
  19   1.0000     -14.628919      -398.0731 
  20   1.0000     -14.598272      -397.2392 
  21   1.0000     -14.598272      -397.2392 
  22   1.0000      -4.667541      -127.0103 
  23   1.0000      -4.667540      -127.0102 
  24   1.0000      -3.142975       -85.5247 
  25   1.0000      -3.142970       -85.5246 
  26   1.0000      -3.142408       -85.5093 
  27   1.0000      -3.142399       -85.5090 
  28   1.0000      -3.137657       -85.3800 
  29   1.0000      -3.137656       -85.3800 
  30   1.0000      -1.384687       -37.6792 
  31   1.0000      -1.376396       -37.4536 
  32   1.0000      -1.212163       -32.9846 
  33   1.0000      -1.204800       -32.7843 
  34   1.0000      -1.204773       -32.7835 
  35   1.0000      -1.204021       -32.7631 
  36   1.0000      -1.194776       -32.5115 
  37   1.0000      -1.194678       -32.5088 
  38   1.0000      -1.161818       -31.6147 
  39   1.0000      -1.161698       -31.6114 
  40   1.0000      -0.819062       -22.2878 
  41   1.0000      -0.818371       -22.2690 
  42   1.0000      -0.797096       -21.6901 
  43   1.0000      -0.795437       -21.6449 
  44   1.0000      -0.795413       -21.6443 
  45   1.0000      -0.792000       -21.5514 
  46   1.0000      -0.790732       -21.5169 
  47   1.0000      -0.781939       -21.2777 
  48   1.0000      -0.779534       -21.2122 
  49   1.0000      -0.762868       -20.7587 
  50   1.0000      -0.757675       -20.6174 
  51   1.0000      -0.757183       -20.6040 
  52   1.0000      -0.756541       -20.5865 
  53   1.0000      -0.748454       -20.3665 
  54   1.0000      -0.744907       -20.2699 
  55   1.0000      -0.742802       -20.2127 
  56   1.0000      -0.737237       -20.0612 
  57   1.0000      -0.735850       -20.0235 
  58   1.0000      -0.717124       -19.5139 
  59   1.0000      -0.699768       -19.0416 
  60   1.0000      -0.644352       -17.5337 
  61   1.0000      -0.641693       -17.4613 
  62   1.0000      -0.632738       -17.2177 
  63   1.0000      -0.630620       -17.1600 
  64   1.0000      -0.623434       -16.9645 
  65   1.0000      -0.621874       -16.9221 
  66   1.0000      -0.621678       -16.9167 
  67   1.0000      -0.619947       -16.8696 
  68   1.0000      -0.609780       -16.5930 
  69   1.0000      -0.608303       -16.5528 
  70   1.0000      -0.604817       -16.4579 
  71   1.0000      -0.604373       -16.4458 
  72   1.0000      -0.532075       -14.4785 
  73   1.0000      -0.529500       -14.4084 
  74   1.0000      -0.501433       -13.6447 
  75   1.0000      -0.481541       -13.1034 
  76   1.0000      -0.480349       -13.0710 
  77   1.0000      -0.477760       -13.0005 
  78   0.0000      -0.361318        -9.8320 
  79   0.0000      -0.322303        -8.7703 
  80   0.0000      -0.237321        -6.4578 
  81   0.0000      -0.224793        -6.1169 
  82   0.0000      -0.221773        -6.0348 
  83   0.0000      -0.210683        -5.7330 
  84   0.0000      -0.175903        -4.7866 
  85   0.0000      -0.168596        -4.5877 
  86   0.0000      -0.163447        -4.4476 
  87   0.0000      -0.161121        -4.3843 
  88   0.0000      -0.157061        -4.2738 
  89   0.0000      -0.153032        -4.1642 
  90   0.0000      -0.143023        -3.8919 
  91   0.0000      -0.140846        -3.8326 
  92   0.0000      -0.117961        -3.2099 
  93   0.0000      -0.100180        -2.7260 
  94   0.0000      -0.096573        -2.6279 
  95   0.0000      -0.096469        -2.6251 
  96   0.0000      -0.092638        -2.5208 
  97   0.0000      -0.092037        -2.5044 
  98   0.0000      -0.081270        -2.2115 
  99   0.0000      -0.079458        -2.1622 
 100   0.0000      -0.077047        -2.0966 
 101   0.0000      -0.071897        -1.9564 
 102   0.0000      -0.042741        -1.1630 
 103   0.0000      -0.041526        -1.1300 
 104   0.0000      -0.037159        -1.0111 
 105   0.0000      -0.036795        -1.0012 
 106   0.0000      -0.026582        -0.7233 
 107   0.0000       0.004294         0.1168 
 108   0.0000       0.006315         0.1718 
 109   0.0000       0.028766         0.7828 
 110   0.0000       0.039069         1.0631 
 111   0.0000       0.046059         1.2533 
 112   0.0000       0.050011         1.3609 
 113   0.0000       0.063310         1.7228 
 114   0.0000       0.065477         1.7817 
 115   0.0000       0.067660         1.8411 
 116   0.0000       0.071629         1.9491 
 117   0.0000       0.073113         1.9895 
 118   0.0000       0.081013         2.2045 
 119   0.0000       0.082157         2.2356 
 120   0.0000       0.089712         2.4412 
 121   0.0000       0.116467         3.1692 
 122   0.0000       0.121501         3.3062 
 123   0.0000       0.124512         3.3881 
 124   0.0000       0.139047         3.7837 
 125   0.0000       0.139266         3.7896 
 126   0.0000       0.145711         3.9650 
 127   0.0000       0.148193         4.0325 
 128   0.0000       0.156286         4.2528 
 129   0.0000       0.161971         4.4075 
 130   0.0000       0.168533         4.5860 
 131   0.0000       0.169202         4.6042 
 132   0.0000       0.190247         5.1769 
 133   0.0000       0.192841         5.2475 
 134   0.0000       0.210307         5.7227 
 135   0.0000       0.216914         5.9025 
 136   0.0000       0.222104         6.0438 
 137   0.0000       0.230170         6.2632 
 138   0.0000       0.230273         6.2661 
 139   0.0000       0.242641         6.6026 
 140   0.0000       0.248463         6.7610 
 141   0.0000       0.254004         6.9118 
 142   0.0000       0.260087         7.0773 
 143   0.0000       0.260131         7.0785 
 144   0.0000       0.285783         7.7766 
 145   0.0000       0.287309         7.8181 
 146   0.0000       0.287683         7.8283 
 147   0.0000       0.297683         8.1004 
 148   0.0000       0.305517         8.3135 
 149   0.0000       0.305729         8.3193 
 150   0.0000       0.313372         8.5273 
 151   0.0000       0.314323         8.5532 
 152   0.0000       0.317665         8.6441 
 153   0.0000       0.321792         8.7564 
 154   0.0000       0.330439         8.9917 
 155   0.0000       0.332981         9.0609 
 156   0.0000       0.340769         9.2728 
 157   0.0000       0.343495         9.3470 
 158   0.0000       0.349395         9.5075 
 159   0.0000       0.352538         9.5931 
 160   0.0000       0.357037         9.7155 
 161   0.0000       0.366896         9.9838 
 162   0.0000       0.370968        10.0946 
 163   0.0000       0.381328        10.3765 
 164   0.0000       0.382199        10.4002 
 165   0.0000       0.401613        10.9284 
 166   0.0000       0.416806        11.3419 
 167   0.0000       0.423702        11.5295 
 168   0.0000       0.441114        12.0033 
 169   0.0000       0.461894        12.5688 
 170   0.0000       0.465472        12.6661 
 171   0.0000       0.475245        12.9321 
 172   0.0000       0.476311        12.9611 
 173   0.0000       0.479045        13.0355 
 174   0.0000       0.530126        14.4255 
 175   0.0000       0.530309        14.4305 
 176   0.0000       0.545935        14.8557 
 177   0.0000       0.551746        15.0138 
 178   0.0000       0.556118        15.1327 
 179   0.0000       0.570068        15.5123 
 180   0.0000       0.601299        16.3622 
 181   0.0000       0.609405        16.5828 
 182   0.0000       0.629618        17.1328 
 183   0.0000       0.657829        17.9004 
 184   0.0000       0.658573        17.9207 
 185   0.0000       0.672117        18.2892 
 186   0.0000       0.675626        18.3847 
 187   0.0000       0.702567        19.1178 
 188   0.0000       0.730698        19.8833 
 189   0.0000       0.738403        20.0930 
 190   0.0000       0.756988        20.5987 
 191   0.0000       0.759993        20.6805 
 192   0.0000       0.779867        21.2213 
 193   0.0000       0.786654        21.4059 
 194   0.0000       0.814369        22.1601 
 195   0.0000       0.818429        22.2706 
 196   0.0000       0.828284        22.5387 
 197   0.0000       0.833671        22.6853 
 198   0.0000       0.850928        23.1549 
 199   0.0000       0.851566        23.1723 
 200   0.0000       0.857679        23.3386 
 201   0.0000       0.861759        23.4497 
 202   0.0000       0.866242        23.5716 
 203   0.0000       0.887736        24.1565 
 204   0.0000       0.898456        24.4482 
 205   0.0000       0.899992        24.4900 
 206   0.0000       0.918527        24.9944 
 207   0.0000       0.924747        25.1636 
 208   0.0000       0.934685        25.4341 
 209   0.0000       0.947584        25.7851 
 210   0.0000       0.964631        26.2489 
 211   0.0000       0.977405        26.5965 
 212   0.0000       1.002031        27.2667 
 213   0.0000       1.004298        27.3283 
 214   0.0000       1.005568        27.3629 
 215   0.0000       1.016958        27.6728 
 216   0.0000       1.021192        27.7881 
 217   0.0000       1.029515        28.0145 
 218   0.0000       1.033511        28.1233 
 219   0.0000       1.038184        28.2504 
 220   0.0000       1.052319        28.6351 
 221   0.0000       1.068121        29.0650 
 222   0.0000       1.078450        29.3461 
 223   0.0000       1.083851        29.4931 
 224   0.0000       1.088941        29.6316 
 225   0.0000       1.094533        29.7838 
 226   0.0000       1.111307        30.2402 
 227   0.0000       1.111870        30.2555 
 228   0.0000       1.132496        30.8168 
 229   0.0000       1.152564        31.3629 
 230   0.0000       1.162815        31.6418 
 231   0.0000       1.163101        31.6496 
 232   0.0000       1.244580        33.8668 
 233   0.0000       1.267421        34.4883 
 234   0.0000       1.281545        34.8726 
 235   0.0000       1.288682        35.0668 
 236   0.0000       1.305968        35.5372 
 237   0.0000       1.310566        35.6623 
 238   0.0000       1.330893        36.2154 
 239   0.0000       1.359811        37.0023 
 240   0.0000       1.379126        37.5279 
 241   0.0000       1.382366        37.6161 
 242   0.0000       1.384641        37.6780 
 243   0.0000       1.403124        38.1810 
 244   0.0000       1.403888        38.2017 
 245   0.0000       1.422385        38.7051 
 246   0.0000       1.422714        38.7140 
 247   0.0000       1.472375        40.0654 
 248   0.0000       1.499473        40.8027 
 249   0.0000       1.509528        41.0763 
 250   0.0000       1.509643        41.0795 
 251   0.0000       1.537230        41.8301 
 252   0.0000       1.544802        42.0362 
 253   0.0000       1.557267        42.3754 
 254   0.0000       1.562132        42.5078 
 255   0.0000       1.575490        42.8713 
 256   0.0000       1.578886        42.9637 
 257   0.0000       1.582658        43.0663 
 258   0.0000       1.584965        43.1291 
 259   0.0000       1.593368        43.3577 
 260   0.0000       1.597358        43.4663 
 261   0.0000       1.609614        43.7998 
 262   0.0000       1.611736        43.8576 
 263   0.0000       1.617952        44.0267 
 264   0.0000       1.626630        44.2628 
 265   0.0000       1.635628        44.5077 
 266   0.0000       1.658064        45.1182 
 267   0.0000       1.660870        45.1946 
 268   0.0000       1.676444        45.6184 
 269   0.0000       1.678126        45.6641 
 270   0.0000       1.688977        45.9594 
 271   0.0000       1.701095        46.2891 
 272   0.0000       1.729458        47.0610 
 273   0.0000       1.739462        47.3332 
 274   0.0000       1.740469        47.3606 
 275   0.0000       1.742217        47.4081 
 276   0.0000       1.759534        47.8793 
 277   0.0000       1.772109        48.2215 
 278   0.0000       1.777699        48.3737 
 279   0.0000       1.780386        48.4468 
 280   0.0000       1.803926        49.0873 
 281   0.0000       1.811042        49.2810 
 282   0.0000       1.811886        49.3039 
 283   0.0000       1.838656        50.0324 
 284   0.0000       1.843325        50.1594 
 285   0.0000       1.844015        50.1782 
 286   0.0000       1.851178        50.3731 
 287   0.0000       1.861454        50.6527 
 288   0.0000       1.885625        51.3105 
 289   0.0000       1.920429        52.2575 
 290   0.0000       1.923852        52.3507 
 291   0.0000       1.949662        53.0530 
 292   0.0000       1.958542        53.2946 
 293   0.0000       1.960486        53.3475 
 294   0.0000       1.962924        53.4139 
 295   0.0000       1.972782        53.6821 
 296   0.0000       2.014668        54.8219 
 297   0.0000       2.018267        54.9198 
 298   0.0000       2.056789        55.9681 
 299   0.0000       2.072721        56.4016 
 300   0.0000       2.072754        56.4025 
 301   0.0000       2.077127        56.5215 
 302   0.0000       2.103197        57.2309 
 303   0.0000       2.121392        57.7260 
 304   0.0000       2.126118        57.8546 
 305   0.0000       2.138461        58.1905 
 306   0.0000       2.161692        58.8226 
 307   0.0000       2.165359        58.9224 
 308   0.0000       2.187662        59.5293 
 309   0.0000       2.187836        59.5340 
 310   0.0000       2.192131        59.6509 
 311   0.0000       2.201414        59.9035 
 312   0.0000       2.211380        60.1747 
 313   0.0000       2.229560        60.6694 
 314   0.0000       2.243447        61.0473 
 315   0.0000       2.248018        61.1717 
 316   0.0000       2.252479        61.2931 
 317   0.0000       2.255098        61.3643 
 318   0.0000       2.258980        61.4700 
 319   0.0000       2.261473        61.5378 
 320   0.0000       2.267981        61.7149 
 321   0.0000       2.270303        61.7781 
 322   0.0000       2.276634        61.9504 
 323   0.0000       2.290504        62.3278 
 324   0.0000       2.301695        62.6323 
 325   0.0000       2.308513        62.8178 
 326   0.0000       2.317079        63.0509 
 327   0.0000       2.329954        63.4013 
 328   0.0000       2.338437        63.6321 
 329   0.0000       2.355867        64.1064 
 330   0.0000       2.358644        64.1820 
 331   0.0000       2.363149        64.3045 
 332   0.0000       2.374366        64.6098 
 333   0.0000       2.393100        65.1196 
 334   0.0000       2.394750        65.1645 
 335   0.0000       2.402750        65.3822 
 336   0.0000       2.405037        65.4444 
 337   0.0000       2.423584        65.9491 
 338   0.0000       2.425304        65.9959 
 339   0.0000       2.443367        66.4874 
 340   0.0000       2.450085        66.6702 
 341   0.0000       2.452631        66.7395 
 342   0.0000       2.462997        67.0216 
 343   0.0000       2.468977        67.1843 
 344   0.0000       2.473598        67.3100 
 345   0.0000       2.489364        67.7390 
 346   0.0000       2.514247        68.4161 
 347   0.0000       2.524708        68.7008 
 348   0.0000       2.539419        69.1011 
 349   0.0000       2.579884        70.2022 
 350   0.0000       2.581631        70.2498 
 351   0.0000       2.607677        70.9585 
 352   0.0000       2.626051        71.4585 
 353   0.0000       2.665340        72.5276 
 354   0.0000       2.711073        73.7720 
 355   0.0000       2.716753        73.9266 
 356   0.0000       2.784193        75.7617 
 357   0.0000       2.787475        75.8511 
 358   0.0000       2.799070        76.1666 
 359   0.0000       2.815632        76.6173 
 360   0.0000       2.918012        79.4031 
 361   0.0000       2.929723        79.7218 
 362   0.0000       2.941366        80.0386 
 363   0.0000       2.942917        80.0808 
 364   0.0000       2.944736        80.1303 
 365   0.0000       2.960534        80.5602 
 366   0.0000       2.965887        80.7059 
 367   0.0000       2.967908        80.7609 
 368   0.0000       2.978727        81.0553 
 369   0.0000       2.994223        81.4770 
 370   0.0000       3.002377        81.6988 
 371   0.0000       3.016142        82.0734 
 372   0.0000       3.043269        82.8116 
 373   0.0000       3.051086        83.0243 
 374   0.0000       3.056293        83.1660 
 375   0.0000       3.061281        83.3017 
 376   0.0000       3.067102        83.4601 
 377   0.0000       3.074486        83.6610 
 378   0.0000       3.074773        83.6688 
 379   0.0000       3.078339        83.7659 
 380   0.0000       3.172438        86.3264 
 381   0.0000       3.184404        86.6520 
 382   0.0000       3.188771        86.7709 
 383   0.0000       3.208561        87.3094 
 384   0.0000       3.212741        87.4231 
 385   0.0000       3.264058        88.8195 
 386   0.0000       3.270788        89.0027 
 387   0.0000       3.296664        89.7068 
 388   0.0000       3.359467        91.4158 
 389   0.0000       3.378386        91.9306 
 390   0.0000       3.384171        92.0880 
 391   0.0000       3.387755        92.1855 
 392   0.0000       3.409345        92.7730 
 393   0.0000       3.432235        93.3959 
 394   0.0000       3.463010        94.2333 
 395   0.0000       3.485154        94.8359 
 396   0.0000       3.631145        98.8085 
 397   0.0000       3.643617        99.1479 
 398   0.0000       3.672127        99.9237 
 399   0.0000       3.706046       100.8467 
 400   0.0000       3.711344       100.9908 
 401   0.0000       3.724487       101.3484 
 402   0.0000       3.755975       102.2053 
 403   0.0000       3.757241       102.2397 
 404   0.0000       3.804186       103.5172 
 405   0.0000       3.825340       104.0928 
 406   0.0000       3.865391       105.1826 
 407   0.0000       3.866566       105.2146 
 408   0.0000       3.872507       105.3763 
 409   0.0000       3.885367       105.7262 
 410   0.0000       3.887841       105.7935 
 411   0.0000       3.891021       105.8801 
 412   0.0000       3.895361       105.9981 
 413   0.0000       3.918467       106.6269 
 414   0.0000       3.919362       106.6513 
 415   0.0000       3.937852       107.1544 
 416   0.0000       3.960555       107.7722 
 417   0.0000       3.971576       108.0721 
 418   0.0000       4.032579       109.7320 
 419   0.0000       4.035529       109.8123 
 420   0.0000       4.049081       110.1811 
 421   0.0000       4.058539       110.4385 
 422   0.0000       4.076838       110.9364 
 423   0.0000       4.080241       111.0290 
 424   0.0000       4.086839       111.2085 
 425   0.0000       4.095735       111.4506 
 426   0.0000       4.133724       112.4843 
 427   0.0000       4.137377       112.5838 
 428   0.0000       4.139510       112.6418 
 429   0.0000       4.153254       113.0158 
 430   0.0000       4.164872       113.3319 
 431   0.0000       4.168788       113.4385 
 432   0.0000       4.169941       113.4699 
 433   0.0000       4.171726       113.5184 
 434   0.0000       4.175795       113.6292 
 435   0.0000       4.189628       114.0056 
 436   0.0000       4.191396       114.0537 
 437   0.0000       4.192172       114.0748 
 438   0.0000       4.204926       114.4219 
 439   0.0000       4.248620       115.6108 
 440   0.0000       4.249455       115.6336 
 441   0.0000       4.251844       115.6986 
 442   0.0000       4.254005       115.7574 
 443   0.0000       4.270186       116.1977 
 444   0.0000       4.271654       116.2376 
 445   0.0000       4.280893       116.4890 
 446   0.0000       4.282913       116.5440 
 447   0.0000       4.283544       116.5612 
 448   0.0000       4.293443       116.8305 
 449   0.0000       4.336223       117.9946 
 450   0.0000       4.342758       118.1724 
 451   0.0000       4.358365       118.5971 
 452   0.0000       4.368784       118.8807 
 453   0.0000       4.387183       119.3813 
 454   0.0000       4.396903       119.6458 
 455   0.0000       4.420009       120.2746 
 456   0.0000       4.464218       121.4776 
 457   0.0000       4.477333       121.8344 
 458   0.0000       4.482285       121.9692 
 459   0.0000       4.491152       122.2105 
 460   0.0000       4.493382       122.2711 
 461   0.0000       4.500041       122.4523 
 462   0.0000       4.503371       122.5430 
 463   0.0000       4.504169       122.5647 
 464   0.0000       4.537628       123.4751 
 465   0.0000       4.544093       123.6511 
 466   0.0000       4.548209       123.7631 
 467   0.0000       4.554095       123.9232 
 468   0.0000       4.554801       123.9424 
 469   0.0000       4.606122       125.3390 
 470   0.0000       4.608579       125.4058 
 471   0.0000       4.612698       125.5179 
 472   0.0000       4.612709       125.5182 
 473   0.0000       4.620760       125.7373 
 474   0.0000       4.623373       125.8084 
 475   0.0000       4.634563       126.1129 
 476   0.0000       4.653772       126.6356 
 477   0.0000       4.677223       127.2737 
 478   0.0000       4.678524       127.3091 
 479   0.0000       4.690940       127.6470 
 480   0.0000       4.702325       127.9568 
 481   0.0000       4.711174       128.1976 
 482   0.0000       4.716504       128.3426 
 483   0.0000       4.720345       128.4471 
 484   0.0000       4.747929       129.1977 
 485   0.0000       4.748658       129.2176 
 486   0.0000       4.750986       129.2809 
 487   0.0000       4.757123       129.4479 
 488   0.0000       4.766971       129.7159 
 489   0.0000       4.784524       130.1935 
 490   0.0000       4.799338       130.5966 
 491   0.0000       4.805259       130.7577 
 492   0.0000       4.872516       132.5879 
 493   0.0000       4.905915       133.4967 
 494   0.0000       4.951117       134.7267 
 495   0.0000       4.986191       135.6811 
 496   0.0000       5.032840       136.9505 
 497   0.0000       5.047375       137.3461 
 498   0.0000       5.051742       137.4649 
 499   0.0000       5.128358       139.5497 
 500   0.0000       5.210650       141.7890 
 501   0.0000       5.217660       141.9798 
 502   0.0000       5.224629       142.1694 
 503   0.0000       5.245692       142.7425 
 504   0.0000       5.247016       142.7786 
 505   0.0000       5.248321       142.8141 
 506   0.0000       5.347519       145.5134 
 507   0.0000       5.355976       145.7435 
 508   0.0000       5.358676       145.8170 
 509   0.0000       5.359563       145.8411 
 510   0.0000       5.388449       146.6272 
 511   0.0000       5.391754       146.7171 
 512   0.0000       5.397425       146.8714 
 513   0.0000       5.404071       147.0523 
 514   0.0000       5.463192       148.6610 
 515   0.0000       5.482141       149.1766 
 516   0.0000       5.482945       149.1985 
 517   0.0000       5.484541       149.2420 
 518   0.0000       5.514809       150.0656 
 519   0.0000       5.523855       150.3117 
 520   0.0000       5.527854       150.4206 
 521   0.0000       5.530282       150.4866 
 522   0.0000       5.530555       150.4941 
 523   0.0000       5.531620       150.5230 
 524   0.0000       5.574382       151.6866 
 525   0.0000       5.594475       152.2334 
 526   0.0000       5.616918       152.8441 
 527   0.0000       5.626659       153.1092 
 528   0.0000       5.672048       154.3443 
 529   0.0000       5.673926       154.3954 
 530   0.0000       5.697316       155.0318 
 531   0.0000       5.748774       156.4321 
 532   0.0000       5.785187       157.4230 
 533   0.0000       5.814085       158.2093 
 534   0.0000       5.819521       158.3572 
 535   0.0000       5.836195       158.8109 
 536   0.0000       5.842865       158.9924 
 537   0.0000       5.853672       159.2865 
 538   0.0000       5.858937       159.4298 
 539   0.0000       5.861931       159.5113 
 540   0.0000       6.526516       177.5955 
 541   0.0000       6.609981       179.8667 
 542   0.0000       6.625109       180.2784 
 543   0.0000       6.671633       181.5444 
 544   0.0000       6.671666       181.5453 
 545   0.0000       6.675200       181.6414 
 546   0.0000       6.675462       181.6486 
 547   0.0000       6.718881       182.8300 
 548   0.0000       6.819384       185.5649 
 549   0.0000       6.825198       185.7231 
 550   0.0000       6.878277       187.1674 
 551   0.0000       6.892171       187.5455 
 552   0.0000       6.904243       187.8740 
 553   0.0000       6.978839       189.9039 
 554   0.0000       7.133478       194.1118 
 555   0.0000       7.176345       195.2783 
 556   0.0000       7.306487       198.8196 
 557   0.0000       7.329763       199.4530 
 558   0.0000      31.566662       858.9725 
 559   0.0000      31.572245       859.1245 
 560   0.0000      31.624135       860.5365 
 561   0.0000      31.625261       860.5671 
 562   0.0000      31.637649       860.9042 
 563   0.0000      31.648558       861.2010 
 564   0.0000      31.852714       866.7564 
 565   0.0000      31.878169       867.4491 
 566   0.0000      32.205394       876.3533 
 567   0.0000      32.244401       877.4148 
 568   0.0000      33.249549       904.7662 
 569   0.0000      33.259234       905.0298 

                    ********************************
	

Input. 

----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -18.748802      -510.1808 
   1   2.0000     -18.748574      -510.1746 
   2   2.0000     -18.741984      -509.9953 
   3   2.0000     -18.735806      -509.8272 
   4   2.0000     -14.084012      -383.2454 
   5   2.0000     -14.024817      -381.6347 
   6   2.0000     -10.008755      -272.3521 
   7   2.0000      -9.975075      -271.4356 
   8   2.0000      -9.972852      -271.3751 
   9   2.0000      -9.965287      -271.1692 
  10   2.0000      -9.947073      -270.6736 
  11   2.0000      -9.923339      -270.0278 
  12   2.0000      -9.920328      -269.9459 
  13   2.0000      -9.917688      -269.8740 
  14   2.0000      -9.909085      -269.6399 
  15   2.0000      -9.902374      -269.4573 
  16   2.0000      -9.897544      -269.3259 
  17   2.0000      -0.942816       -25.6553 
  18   2.0000      -0.905094       -24.6289 
  19   2.0000      -0.891640       -24.2628 
  20   2.0000      -0.876139       -23.8410 
  21   2.0000      -0.867334       -23.6014 
  22   2.0000      -0.813163       -22.1273 
  23   2.0000      -0.754541       -20.5321 
  24   2.0000      -0.704646       -19.1744 
  25   2.0000      -0.687080       -18.6964 
  26   2.0000      -0.681438       -18.5429 
  27   2.0000      -0.622623       -16.9424 
  28   2.0000      -0.580376       -15.7928 
  29   2.0000      -0.569076       -15.4853 
  30   2.0000      -0.558307       -15.1923 
  31   2.0000      -0.525834       -14.3087 
  32   2.0000      -0.519873       -14.1465 
  33   2.0000      -0.498843       -13.5742 
  34   2.0000      -0.495519       -13.4837 
  35   2.0000      -0.468530       -12.7493 
  36   2.0000      -0.456243       -12.4150 
  37   2.0000      -0.454240       -12.3605 
  38   2.0000      -0.448813       -12.2128 
  39   2.0000      -0.421345       -11.4654 
  40   2.0000      -0.408465       -11.1149 
  41   2.0000      -0.404342       -11.0027 
  42   2.0000      -0.396784       -10.7971 
  43   2.0000      -0.385798       -10.4981 
  44   2.0000      -0.379090       -10.3156 
  45   2.0000      -0.378366       -10.2959 
  46   2.0000      -0.372976       -10.1492 
  47   2.0000      -0.362890        -9.8747 
  48   2.0000      -0.357117        -9.7176 
  49   2.0000      -0.348338        -9.4787 
  50   2.0000      -0.344833        -9.3834 
  51   2.0000      -0.335755        -9.1364 
  52   2.0000      -0.324738        -8.8366 
  53   2.0000      -0.322086        -8.7644 
  54   2.0000      -0.313576        -8.5328 
  55   2.0000      -0.309413        -8.4195 
  56   2.0000      -0.306202        -8.3322 
  57   2.0000      -0.301245        -8.1973 
  58   2.0000      -0.300017        -8.1639 
  59   2.0000      -0.293306        -7.9813 
  60   2.0000      -0.289468        -7.8768 
  61   2.0000      -0.275299        -7.4913 
  62   2.0000      -0.237291        -6.4570 
  63   2.0000      -0.231394        -6.2966 
  64   2.0000      -0.226464        -6.1624 
  65   2.0000      -0.220713        -6.0059 
  66   2.0000      -0.197035        -5.3616 
  67   2.0000      -0.189331        -5.1520 
  68   0.0000      -0.081559        -2.2193 
  69   0.0000      -0.013355        -0.3634 
  70   0.0000       0.038153         1.0382 
  71   0.0000       0.045017         1.2250 
  72   0.0000       0.051660         1.4057 
  73   0.0000       0.052567         1.4304 
  74   0.0000       0.056366         1.5338 
  75   0.0000       0.069949         1.9034 
  76   0.0000       0.076750         2.0885 
  77   0.0000       0.084003         2.2858 
  78   0.0000       0.086219         2.3461 
  79   0.0000       0.091616         2.4930 
  80   0.0000       0.100037         2.7221 
  81   0.0000       0.100992         2.7481 
  82   0.0000       0.111424         3.0320 
  83   0.0000       0.116922         3.1816 
  84   0.0000       0.122941         3.3454 
  85   0.0000       0.124197         3.3796 
  86   0.0000       0.132735         3.6119 
  87   0.0000       0.141036         3.8378 
  88   0.0000       0.142613         3.8807 
  89   0.0000       0.143837         3.9140 
  90   0.0000       0.146388         3.9834 
  91   0.0000       0.149040         4.0556 
  92   0.0000       0.161095         4.3836 
  93   0.0000       0.167552         4.5593 
  94   0.0000       0.175493         4.7754 
  95   0.0000       0.187229         5.0947 
  96   0.0000       0.189404         5.1539 
  97   0.0000       0.193788         5.2732 
  98   0.0000       0.210717         5.7339 
  99   0.0000       0.211500         5.7552 
 100   0.0000       0.212086         5.7711 
 101   0.0000       0.223094         6.0707 
 102   0.0000       0.233713         6.3597 
 103   0.0000       0.257670         7.0116 
 104   0.0000       0.263660         7.1746 
 105   0.0000       0.274171         7.4606 
 106   0.0000       0.294805         8.0221 
 107   0.0000       0.300842         8.1863 
 108   0.0000       0.351363         9.5611 
 109   0.0000       0.358351         9.7512 
 110   0.0000       0.375530        10.2187 
 111   0.0000       0.383397        10.4328 
 112   0.0000       0.390290        10.6203 
 113   0.0000       0.393959        10.7202 
 114   0.0000       0.399522        10.8715 
 115   0.0000       0.409835        11.1522 
 116   0.0000       0.416315        11.3285 
 117   0.0000       0.432542        11.7701 
 118   0.0000       0.448735        12.2107 
 119   0.0000       0.461183        12.5494 
 120   0.0000       0.475872        12.9491 
 121   0.0000       0.480570        13.0770 
 122   0.0000       0.494067        13.4442 
 123   0.0000       0.504275        13.7220 
 124   0.0000       0.508647        13.8410 
 125   0.0000       0.521006        14.1773 
 126   0.0000       0.530687        14.4407 
 127   0.0000       0.532711        14.4958 
 128   0.0000       0.544362        14.8129 
 129   0.0000       0.548512        14.9258 
 130   0.0000       0.553003        15.0480 
 131   0.0000       0.559096        15.2138 
 132   0.0000       0.565385        15.3849 
 133   0.0000       0.577079        15.7031 
 134   0.0000       0.580417        15.7940 
 135   0.0000       0.585573        15.9343 
 136   0.0000       0.588602        16.0167 
 137   0.0000       0.592279        16.1167 
 138   0.0000       0.600649        16.3445 
 139   0.0000       0.608573        16.5601 
 140   0.0000       0.611322        16.6349 
 141   0.0000       0.617568        16.8049 
 142   0.0000       0.622952        16.9514 
 143   0.0000       0.626944        17.0600 
 144   0.0000       0.634459        17.2645 
 145   0.0000       0.635787        17.3006 
 146   0.0000       0.638943        17.3865 
 147   0.0000       0.643475        17.5098 
 148   0.0000       0.647136        17.6095 
 149   0.0000       0.647418        17.6171 
 150   0.0000       0.652304        17.7501 
 151   0.0000       0.656328        17.8596 
 152   0.0000       0.656638        17.8680 
 153   0.0000       0.664558        18.0836 
 154   0.0000       0.675566        18.3831 
 155   0.0000       0.682043        18.5593 
 156   0.0000       0.684155        18.6168 
 157   0.0000       0.690229        18.7821 
 158   0.0000       0.700700        19.0670 
 159   0.0000       0.702422        19.1139 
 160   0.0000       0.709041        19.2940 
 161   0.0000       0.712119        19.3777 
 162   0.0000       0.722877        19.6705 
 163   0.0000       0.732814        19.9409 
 164   0.0000       0.749793        20.4029 
 165   0.0000       0.755177        20.5494 
 166   0.0000       0.788785        21.4639 
 167   0.0000       0.803669        21.8689 
 168   0.0000       0.818574        22.2745 
 169   0.0000       0.849716        23.1219 
 170   0.0000       0.861456        23.4414 
 171   0.0000       0.870611        23.6905 
 172   0.0000       0.911531        24.8040 
 173   0.0000       0.913674        24.8623 
 174   0.0000       0.928145        25.2561 
 175   0.0000       0.931153        25.3380 
 176   0.0000       0.936754        25.4904 
 177   0.0000       0.956262        26.0212 
 178   0.0000       0.961775        26.1712 
 179   0.0000       0.981666        26.7125 
 180   0.0000       0.985938        26.8287 
 181   0.0000       0.994322        27.0569 
 182   0.0000       0.996313        27.1111 
 183   0.0000       1.007467        27.4146 
 184   0.0000       1.026085        27.9212 
 185   0.0000       1.038050        28.2468 
 186   0.0000       1.059550        28.8318 
 187   0.0000       1.078804        29.3557 
 188   0.0000       1.090551        29.6754 
 189   0.0000       1.098333        29.8872 
 190   0.0000       1.133445        30.8426 
 191   0.0000       1.148634        31.2559 
 192   0.0000       1.162306        31.6279 
 193   0.0000       1.167572        31.7713 
 194   0.0000       1.188510        32.3410 
 195   0.0000       1.193668        32.4814 
 196   0.0000       1.214478        33.0476 
 197   0.0000       1.225114        33.3371 
 198   0.0000       1.235625        33.6231 
 199   0.0000       1.236788        33.6547 
 200   0.0000       1.254904        34.1477 
 201   0.0000       1.277259        34.7560 
 202   0.0000       1.290639        35.1201 
 203   0.0000       1.297830        35.3158 
 204   0.0000       1.307491        35.5786 
 205   0.0000       1.311526        35.6884 
 206   0.0000       1.338195        36.4141 
 207   0.0000       1.339935        36.4615 
 208   0.0000       1.357325        36.9347 
 209   0.0000       1.361460        37.0472 
 210   0.0000       1.394354        37.9423 
 211   0.0000       1.397837        38.0371 
 212   0.0000       1.409321        38.3496 
 213   0.0000       1.422823        38.7170 
 214   0.0000       1.432899        38.9912 
 215   0.0000       1.461472        39.7687 
 216   0.0000       1.472331        40.0642 
 217   0.0000       1.477708        40.2105 
 218   0.0000       1.481741        40.3202 
 219   0.0000       1.487002        40.4634 
 220   0.0000       1.498488        40.7759 
 221   0.0000       1.517127        41.2831 
 222   0.0000       1.525848        41.5204 
 223   0.0000       1.550692        42.1965 
 224   0.0000       1.569137        42.6984 
 225   0.0000       1.588670        43.2299 
 226   0.0000       1.590949        43.2919 
 227   0.0000       1.599166        43.5155 
 228   0.0000       1.606408        43.7126 
 229   0.0000       1.652123        44.9565 
 230   0.0000       1.657181        45.0942 
 231   0.0000       1.676927        45.6315 
 232   0.0000       1.683355        45.8064 
 233   0.0000       1.688679        45.9513 
 234   0.0000       1.690965        46.0135 
 235   0.0000       1.700209        46.2650 
 236   0.0000       1.707766        46.4707 
 237   0.0000       1.719138        46.7801 
 238   0.0000       1.721577        46.8465 
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 240   0.0000       1.735392        47.2224 
 241   0.0000       1.741432        47.3868 
 242   0.0000       1.751306        47.6555 
 243   0.0000       1.754374        47.7389 
 244   0.0000       1.757762        47.8311 
 245   0.0000       1.758425        47.8492 
 246   0.0000       1.774947        48.2988 
 247   0.0000       1.781856        48.4868 
 248   0.0000       1.789275        48.6887 
 249   0.0000       1.790038        48.7094 
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 251   0.0000       1.806561        49.1590 
 252   0.0000       1.811925        49.3050 
 253   0.0000       1.824092        49.6361 
 254   0.0000       1.827137        49.7189 
 255   0.0000       1.832860        49.8746 
 256   0.0000       1.838116        50.0177 
 257   0.0000       1.851672        50.3866 
 258   0.0000       1.868773        50.8519 
 259   0.0000       1.873920        50.9920 
 260   0.0000       1.884231        51.2725 
 261   0.0000       1.890761        51.4502 
 262   0.0000       1.898944        51.6729 
 263   0.0000       1.908099        51.9220 
 264   0.0000       1.913706        52.0746 
 265   0.0000       1.930568        52.5334 
 266   0.0000       1.951599        53.1057 
 267   0.0000       1.963869        53.4396 
 268   0.0000       1.976908        53.7944 
 269   0.0000       1.987553        54.0841 
 270   0.0000       2.001453        54.4623 
 271   0.0000       2.018079        54.9147 
 272   0.0000       2.027870        55.1812 
 273   0.0000       2.050511        55.7972 
 274   0.0000       2.063820        56.1594 
 275   0.0000       2.075280        56.4713 
 276   0.0000       2.099658        57.1346 
 277   0.0000       2.115576        57.5677 
 278   0.0000       2.126311        57.8599 
 279   0.0000       2.140869        58.2560 
 280   0.0000       2.172084        59.1054 
 281   0.0000       2.178282        59.2741 
 282   0.0000       2.179302        59.3018 
 283   0.0000       2.186228        59.4903 
 284   0.0000       2.198201        59.8161 
 285   0.0000       2.213455        60.2312 
 286   0.0000       2.224668        60.5363 
 287   0.0000       2.248976        61.1978 
 288   0.0000       2.268783        61.7367 
 289   0.0000       2.283485        62.1368 
 290   0.0000       2.291604        62.3577 
 291   0.0000       2.308980        62.8305 
 292   0.0000       2.312048        62.9140 
 293   0.0000       2.323642        63.2295 
 294   0.0000       2.333461        63.4967 
 295   0.0000       2.344089        63.7859 
 296   0.0000       2.358268        64.1717 
 297   0.0000       2.393546        65.1317 
 298   0.0000       2.405244        65.4500 
 299   0.0000       2.430332        66.1327 
 300   0.0000       2.445674        66.5502 
 301   0.0000       2.462213        67.0002 
 302   0.0000       2.468076        67.1598 
 303   0.0000       2.473505        67.3075 
 304   0.0000       2.482662        67.5567 
 305   0.0000       2.507667        68.2371 
 306   0.0000       2.513432        68.3940 
 307   0.0000       2.523744        68.6746 
 308   0.0000       2.539957        69.1158 
 309   0.0000       2.556108        69.5552 
 310   0.0000       2.563371        69.7529 
 311   0.0000       2.599176        70.7272 
 312   0.0000       2.615917        71.1827 
 313   0.0000       2.631264        71.6003 
 314   0.0000       2.635167        71.7065 
 315   0.0000       2.671906        72.7062 
 316   0.0000       2.682065        72.9827 
 317   0.0000       2.689613        73.1881 
 318   0.0000       2.711990        73.7970 
 319   0.0000       2.727862        74.2289 
 320   0.0000       2.762628        75.1749 
 321   0.0000       2.764793        75.2338 
 322   0.0000       2.786467        75.8236 
 323   0.0000       2.802632        76.2635 
 324   0.0000       2.810829        76.4865 
 325   0.0000       2.838993        77.2529 
 326   0.0000       2.842233        77.3411 
 327   0.0000       2.853131        77.6376 
 328   0.0000       2.858163        77.7746 
 329   0.0000       2.885950        78.5307 
 330   0.0000       2.887377        78.5695 
 331   0.0000       2.894964        78.7760 
 332   0.0000       2.908882        79.1547 
 333   0.0000       2.922612        79.5283 
 334   0.0000       2.926263        79.6277 
 335   0.0000       2.932054        79.7852 
 336   0.0000       2.938726        79.9668 
 337   0.0000       2.943435        80.0949 
 338   0.0000       2.949931        80.2717 
 339   0.0000       2.964311        80.6630 
 340   0.0000       2.970660        80.8358 
 341   0.0000       3.017814        82.1189 
 342   0.0000       3.065299        83.4110 
 343   0.0000       3.076797        83.7239 
 344   0.0000       3.082417        83.8768 
 345   0.0000       3.106089        84.5210 
 346   0.0000       3.136380        85.3452 
 347   0.0000       3.144385        85.5631 
 348   0.0000       3.177664        86.4686 
 349   0.0000       3.244611        88.2904 
 350   0.0000       3.322844        90.4192 
 351   0.0000       3.425529        93.2134 
 352   0.0000       3.467850        94.3650 
 353   0.0000       3.511774        95.5602 
 354   0.0000       3.518862        95.7531 
 355   0.0000       3.587765        97.6280 
 356   0.0000       3.741276       101.8053 
 357   0.0000       3.780524       102.8733 

                    ********************************	
	

Output text. 

<comment class="example.output" id="orbitalenergies">
      <module cmlx:templateRef="orbitalenergies">
            <list cmlx:templateRef="orbital">
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                        3.9301 3.9599 4.1951 4.3787 4.5259 4.5317 5.0997 5.2112 5.6517 5.8696
                        6.0223 6.2191 6.2386 6.5683 6.7064 6.8787 7.0405 7.0521 7.7191 7.7789
                        7.7872 8.0837 8.2742 8.3095 8.5112 8.5192 8.6312 8.7260 8.9520 9.0232
                        9.2338 9.3198 9.4840 9.5772 9.6856 9.9467 10.0572 10.3472 10.3798
                        10.8945 11.3005 11.4814 11.9565 12.5374 12.6292 12.8674 12.9187
                        12.9959 14.3793 14.4001 14.8141 14.9656 15.0984 15.4487 16.2871
                        16.5450 17.0794 17.8451 17.8863 18.2444 18.3504 19.0595 19.8315
                        20.0456 20.5570 20.5976 21.1806 21.3295 22.1284 22.1357 22.4882
                        22.6421 23.1196 23.1199 23.2544 23.2819 23.4233 24.0661 24.2785
                        24.4053 24.9782 25.1001 25.3422 25.4487 26.2196 26.5528 27.2179
                        27.3004 27.3325 27.6414 27.7596 27.9598 28.1009 28.2237 28.6000
                        28.9823 29.3021 29.4303 29.5585 29.7340 30.1376 30.2165 30.7829
                        31.3406 31.4516 31.6263 33.8296 34.4354 34.8276 35.0040 35.4818
                        35.5678 35.9634 36.9777 37.5197 37.6219 37.6847 38.1755 38.1961
                        38.6742 38.7058 39.9864 40.7450 41.0429 41.0544 41.7751 41.9983
                        42.3185 42.4511 42.8514 42.9442 43.0438 43.1063 43.3319 43.4508
                        43.7776 43.8228 43.9946 44.2402 44.4868 45.1031 45.1789 45.5788
                        45.6423 45.8852 46.2097 47.0031 47.3005 47.3019 47.3081 47.8347
                        48.1851 48.3351 48.3783 49.0571 49.2553 49.2712 49.9998 50.1258
                        50.1419 50.3391 50.6093 51.2739 52.2247 52.3193 52.9926 53.2406
                        53.3004 53.3649 53.5987 54.7532 54.8419 55.8812 56.3001 56.3176
                        56.4336 57.1615 57.6354 57.8163 58.1115 58.7516 58.8869 59.4123
                        59.4830 59.6003 59.8672 60.1069 60.5869 61.0017 61.0752 61.2372
                        61.2391 61.3840 61.4853 61.5580 61.6328 61.8991 62.2065 62.5934
                        62.6453 63.0086 63.3439 63.5841 63.9916 64.0459 64.1725 64.3263
                        65.0510 65.0529 65.3490 65.3867 65.8367 65.8399 66.3987 66.6260
                        66.6912 67.0123 67.1606 67.1895 67.6198 68.2265 68.6195 68.9690
                        70.1470 70.1565 70.9081 71.2896 72.4488 73.3638 73.5855 75.6218
                        75.6879 76.0122 76.4648 79.3458 79.6785 79.8290 80.0284 80.1051
                        80.3367 80.6722 80.7099 80.9193 81.2588 81.6210 81.9858 82.7775
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                        86.5510 86.6949 87.2263 87.2912 88.7343 88.9266 89.4523 91.3670
                        91.8562 92.0327 92.1321 92.6831 93.3305 94.1480 94.7892 98.7763
                        99.1158 99.7899 100.6781 100.8471 101.1609 102.0467 102.1030 103.3048
                        103.8981 105.0122 105.0204 105.2951 105.6151 105.7166 105.7587
                        105.7611 106.5386 106.5413 107.0760 107.6747 107.9992 109.5986
                        109.7648 110.1414 110.1662 110.8510 110.9398 111.1174 111.3614
                        112.3617 112.4863 112.5427 112.9218 113.2635 113.4111 113.4356
                        113.4712 113.5849 113.9362 113.9971 113.9998 114.3811 115.5625
                        115.5881 115.6521 115.7112 116.0569 116.0630 116.3633 116.5427
                        116.5616 116.7670 117.8608 118.0122 118.4708 118.7518 119.3096
                        119.5034 120.1183 121.3743 121.7881 121.8734 122.0790 122.1931
                        122.3101 122.4412 122.5143 123.3199 123.4800 123.6440 123.7581
                        123.8213 125.2322 125.2593 125.4349 125.4382 125.5954 125.6227
                        126.0154 126.4106 127.1155 127.1220 127.5592 127.8225 128.0502
                        128.2430 128.3390 129.0969 129.1415 129.1664 129.3403 129.5954
                        130.1250 130.5261 130.6782 132.3958 133.3187 134.5244 135.5274
                        136.8899 137.2506 137.4058 139.2969 141.6905 141.9210 142.0433
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                  <scalar dataType="xsd:string" dictRef="o:spin">UP</scalar>
            </list>
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                  <scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
            </list>
      </module>	
	</comment>

Output text. 

<comment class="example.output" id="orbitalenergies2">
	    <module cmlx:templateRef="orbitalenergies">
	       <list cmlx:templateRef="orbital">
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