wave.printout

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	MOLCAS log
id	wave.printout
name	Wave function printout
pattern	\s*\*+\s*$\s*Wave\sfunction\sprintout:.*
endPattern	\s*\*+\s*$\s*\*+.*
xml:base	modules/wave.printout.xml

Input

************************************************************************************************************************
                                                Wave function printout:
                 occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down)
************************************************************************************************************************

Note: transformation to natural orbitals
has been made, which may change the order of the CSFs.

printout of CI-coefficients larger than  0.05 for root  1
energy=   -694.009990
conf/sym  111111 2222222222     Coeff  Weight
  253969  uu0002 2220000000  -0.93990 0.88342
  254236  u0u002 2220000000   0.19611 0.03846
  254503  0uu002 2220000000  -0.18716 0.03503
  254770  u00u02 2220000000   0.05317 0.00283
  255037  0u0u02 2220000000  -0.08568 0.00734
  255571  u000u2 2220000000  -0.10758 0.01157
  256105  00u0u2 2220000000   0.06019 0.00362

printout of CI-coefficients larger than  0.05 for root  2
energy=   -694.009798
conf/sym  111111 2222222222     Coeff  Weight
  253969  uu0002 2220000000   0.15714 0.02469
  254236  u0u002 2220000000   0.00441 0.00191
  254503  0uu002 2220000000   0.20213 0.04086
  254770  u00u02 2220000000  -0.10303 0.01062
  255304  00uu02 2220000000  -0.08898 0.00792
  255838  0u00u2 2220000000  -0.07620 0.00581
  554235  u0u002 2220000000   0.00441 0.00191
  554236  u0u002 2220000000   0.00441 0.11111
  554237  u0u002 2220000000   0.00441 0.22222


printout of CI-coefficients larger than  0.05 for root  3
energy=   -694.009352
conf/sym  111111 2222222222     Coeff  Weight
  253969  uu0002 2220000000  -0.22149 0.04906
  254236  u0u002 2220000000  -0.16396 0.02688
  254503  0uu002 2220000000   0.93807 0.87997
  255304  00uu02 2220000000  -0.08866 0.00786
  255838  0u00u2 2220000000   0.11060 0.01223
  256105  00u0u2 2220000000   0.07362 0.00542

printout of CI-coefficients larger than  0.05 for root  4
energy=   -693.919360
conf/sym  111111 2222222222     Coeff  Weight
  254770  u00u02 2220000000  -0.12238 0.01498
  255037  0u0u02 2220000000  -0.37688 0.14204
  255304  00uu02 2220000000   0.06288 0.00395
  255571  u000u2 2220000000   0.65916 0.43449
  255838  0u00u2 2220000000  -0.05344 0.00286
  256105  00u0u2 2220000000   0.62101 0.38565

printout of CI-coefficients larger than  0.05 for root  5
energy=   -693.919007
conf/sym  111111 2222222222     Coeff  Weight
  254770  u00u02 2220000000  -0.56634 0.32074
  255037  0u0u02 2220000000  -0.40877 0.16709
  255304  00uu02 2220000000   0.18386 0.03380
  255571  u000u2 2220000000  -0.16076 0.02584
  255838  0u00u2 2220000000   0.64282 0.41322
  256105  00u0u2 2220000000  -0.15208 0.02313

printout of CI-coefficients larger than  0.05 for root  6
energy=   -693.918783
conf/sym  111111 2222222222     Coeff  Weight
  254770  u00u02 2220000000  -0.37908 0.14370
  255037  0u0u02 2220000000   0.46520 0.21641
  255304  00uu02 2220000000   0.64557 0.41676
  255571  u000u2 2220000000  -0.21341 0.04554
  255838  0u00u2 2220000000  -0.19192 0.03683
  256105  00u0u2 2220000000   0.35174 0.12372

printout of CI-coefficients larger than  0.05 for root  7
energy=   -693.874404
conf/sym  111111 2222222222     Coeff  Weight
  253969  uu0002 2220000000  -0.12981 0.01685
  254503  0uu002 2220000000   0.09884 0.00977
  254770  u00u02 2220000000  -0.24296 0.05903
  255037  0u0u02 2220000000   0.12522 0.01568
  255304  00uu02 2220000000   0.25374 0.06438
  255571  u000u2 2220000000   0.59479 0.35378
  255838  0u00u2 2220000000  -0.20529 0.04214
  256105  00u0u2 2220000000  -0.64854 0.42061

printout of CI-coefficients larger than  0.05 for root  8
energy=   -693.873980
conf/sym  111111 2222222222     Coeff  Weight
  254236  u0u002 2220000000  -0.15953 0.02545
  254770  u00u02 2220000000  -0.46405 0.21534
  255037  0u0u02 2220000000  -0.38370 0.14723
  255304  00uu02 2220000000  -0.26156 0.06841
  255571  u000u2 2220000000  -0.28694 0.08233
  255838  0u00u2 2220000000  -0.66290 0.43944
  256105  00u0u2 2220000000  -0.05625 0.00316

printout of CI-coefficients larger than  0.05 for root  9
energy=   -693.873198
conf/sym  111111 2222222222     Coeff  Weight
  253969  uu0002 2220000000   0.10271 0.01055
  254503  0uu002 2220000000   0.12606 0.01589
  254770  u00u02 2220000000   0.46518 0.21639
  255037  0u0u02 2220000000  -0.53409 0.28525
  255304  00uu02 2220000000   0.61503 0.37827
  255571  u000u2 2220000000  -0.16546 0.02738
  255838  0u00u2 2220000000  -0.17574 0.03088
  256105  00u0u2 2220000000  -0.13289 0.01766

printout of CI-coefficients larger than  0.05 for root 10
energy=   -693.782865
conf/sym  111111 2222222222     Coeff  Weight
  256372  000uu2 2220000000   0.99160 0.98328

printout of CI-coefficients larger than  0.05 for root 11
energy=   -690.881757
conf/sym  111111 2222222222     Coeff  Weight
   33340  2uu002 2200000000   0.08578 0.00736
   33343  2uu002 2020000000  -0.06809 0.00464
   33421  u2u002 2200000000   0.06529 0.00426
   33505  uu2002 2020000000   0.07675 0.00589
  164335  uu2002 u2d0000000  -0.05304 0.00281
  216856  u2u002 0220000000  -0.09782 0.00957
  240619  2u000u 2220000000  -0.34248 0.11729
  241153  20u00u 2220000000   0.40899 0.16728
  241420  udu00u 2220000000   0.40252 0.16203
  241687  02u00u 2220000000  -0.38988 0.15201
  241954  uud00u 2220000000   0.35914 0.12898
  242488  0u200u 2220000000  -0.34040 0.11587
  245959  2000uu 2220000000  -0.07731 0.00598
  246493  0200uu 2220000000  -0.08272 0.00684
  247294  0020uu 2220000000  -0.06279 0.00394

printout of CI-coefficients larger than  0.05 for root 12
energy=   -690.881640
conf/sym  111111 2222222222     Coeff  Weight
   33340  2uu002 2200000000  -0.06321 0.00399
   33341  2uu002 2du0000000  -0.05578 0.00311
   33342  2uu002 2ud0000000  -0.06363 0.00405
   33343  2uu002 2020000000   0.05937 0.00352
   33421  u2u002 2200000000   0.08059 0.00650
   35124  0u20u2 2ud0000000   0.05020 0.00252
   93449  2uu002 du20000000   0.06087 0.00371
  163982  2uu002 ud20000000   0.05799 0.00336
  164336  uu2002 ud20000000   0.08004 0.00641
  164512  2u0u02 u2d0000000  -0.05295 0.00280
  216856  u2u002 0220000000  -0.06975 0.00487
  217123  uu2002 0220000000   0.06367 0.00405
  240619  2u000u 2220000000   0.50361 0.25362
  240886  u2000u 2220000000  -0.27120 0.07355
  241153  20u00u 2220000000   0.29302 0.08586
  241420  udu00u 2220000000   0.15568 0.02424
  241687  02u00u 2220000000  -0.29442 0.08669
  241954  uud00u 2220000000   0.10736 0.01153
  242221  u0200u 2220000000   0.27178 0.07387
  242488  0u200u 2220000000   0.48394 0.23420
  242755  200u0u 2220000000  -0.07992 0.00639
  243289  020u0u 2220000000  -0.06256 0.00391
  244090  002u0u 2220000000  -0.08087 0.00654

printout of CI-coefficients larger than  0.05 for root 13
energy=   -690.879835
conf/sym  111111 2222222222     Coeff  Weight
   33340  2uu002 2200000000  -0.05852 0.00342
   33343  2uu002 2020000000  -0.06222 0.00387
   33502  uu2002 2200000000   0.06253 0.00391
   33829  uduu02 2020000000  -0.05866 0.00344
   34799  udu0u2 2du0000000   0.05882 0.00346
   34800  udu0u2 2ud0000000   0.07546 0.00569
   93626  u2u002 du20000000   0.05261 0.00277
   94510  uduu02 d2u0000000  -0.06746 0.00455
   96635  udu0u2 du20000000   0.05435 0.00295
  163981  2uu002 u2d0000000   0.06203 0.00385
  164159  u2u002 ud20000000   0.05814 0.00338
  165043  uduu02 u2d0000000  -0.07688 0.00591
  167168  udu0u2 ud20000000   0.05968 0.00356
  216589  2uu002 0220000000   0.14589 0.02128
  240886  u2000u 2220000000  -0.05991 0.00359
  241153  20u00u 2220000000  -0.19256 0.03708
  241420  udu00u 2220000000   0.76989 0.59274
  241687  02u00u 2220000000   0.19144 0.03665
  241954  uud00u 2220000000  -0.42057 0.17688
  248629  uu00du 2220000000  -0.05585 0.00312

printout of CI-coefficients larger than  0.05 for root 14
energy=   -690.879468
conf/sym  111111 2222222222     Coeff  Weight
   33340  2uu002 2200000000   0.05128 0.00263
   33423  u2u002 2ud0000000   0.08093 0.00655
   33502  uu2002 2200000000   0.13479 0.01817
   34962  uud0u2 2ud0000000  -0.05433 0.00295
   93626  u2u002 du20000000  -0.06270 0.00393
  164159  u2u002 ud20000000  -0.08727 0.00762
  165397  uudu02 u2d0000000   0.06829 0.00466
  167522  uud0u2 ud20000000  -0.06113 0.00374
  217123  uu2002 0220000000  -0.06956 0.00484
  240619  2u000u 2220000000  -0.22190 0.04924
  240886  u2000u 2220000000  -0.36212 0.13113
  241153  20u00u 2220000000   0.20688 0.04280
  241420  udu00u 2220000000  -0.26172 0.06850
  241687  02u00u 2220000000  -0.20890 0.04364
  241954  uud00u 2220000000  -0.58331 0.34025
  242221  u0200u 2220000000   0.35904 0.12891
  242488  0u200u 2220000000  -0.21140 0.04469
  244891  0uud0u 2220000000  -0.05308 0.00282

printout of CI-coefficients larger than  0.05 for root 15
energy=   -690.879445
conf/sym  111111 2222222222     Coeff  Weight
   33421  u2u002 2200000000  -0.06996 0.00489
   33424  u2u002 2020000000   0.10866 0.01181
   33503  uu2002 2du0000000   0.06289 0.00396
   33504  uu2002 2ud0000000   0.07574 0.00574
   33505  uu2002 2020000000  -0.05920 0.00351
  163982  2uu002 ud20000000   0.07030 0.00494
  164158  u2u002 u2d0000000  -0.05384 0.00290
  164336  uu2002 ud20000000  -0.07257 0.00527
  164689  u20u02 u2d0000000  -0.05421 0.00294
  165397  uudu02 u2d0000000   0.05105 0.00261
  165574  u02u02 u2d0000000   0.05580 0.00311
  240619  2u000u 2220000000   0.12257 0.01502
  240886  u2000u 2220000000   0.46627 0.21741
  241153  20u00u 2220000000   0.31849 0.10143
  241687  02u00u 2220000000  -0.30593 0.09359
  241954  uud00u 2220000000  -0.43586 0.18998
  242221  u0200u 2220000000  -0.46581 0.21698
  242488  0u200u 2220000000   0.12140 0.01474

printout of CI-coefficients larger than  0.05 for root 16
energy=   -690.870737
conf/sym  111111 2222222222     Coeff  Weight
   33340  2uu002 2200000000   0.06652 0.00443
   33343  2uu002 2020000000   0.10264 0.01054
   33421  u2u002 2200000000   0.09001 0.00810
   33422  u2u002 2du0000000  -0.08021 0.00643
   33423  u2u002 2ud0000000  -0.11285 0.01273
   33502  uu2002 2200000000   0.17110 0.02927
   33503  uu2002 2du0000000   0.05057 0.00256
   33504  uu2002 2ud0000000   0.07156 0.00512
   33505  uu2002 2020000000  -0.13886 0.01928
   34234  uuud02 2020000000   0.06530 0.00426
   36176  uuu0d2 2du0000000  -0.05742 0.00330
   36177  uuu0d2 2ud0000000  -0.08105 0.00657
   93448  2uu002 d2u0000000  -0.06444 0.00415
   93626  u2u002 du20000000   0.09859 0.00972
   95395  uuud02 d2u0000000   0.06345 0.00403
   99644  uuu0d2 du20000000  -0.05177 0.00268
  163981  2uu002 u2d0000000  -0.09115 0.00831
  163982  2uu002 ud20000000  -0.06606 0.00436
  164159  u2u002 ud20000000   0.13943 0.01944
  165928  uuud02 u2d0000000   0.08955 0.00802
  170176  uuu0d2 u2d0000000   0.05341 0.00285
  170177  uuu0d2 ud20000000  -0.07318 0.00536
  216589  2uu002 0220000000  -0.16866 0.02845
  216856  u2u002 0220000000  -0.07479 0.00559
  251299  uuu00d 2220000000  -0.85781 0.73584

printout of CI-coefficients larger than  0.05 for root 17
energy=   -690.837178
conf/sym  111111 2222222222     Coeff  Weight
   33340  2uu002 2200000000   0.10841 0.01175
   33343  2uu002 2020000000  -0.06760 0.00457
   35124  0u20u2 2ud0000000   0.06221 0.00387
  166637  2u00u2 ud20000000  -0.05988 0.00359
  216856  u2u002 0220000000   0.06425 0.00413
  217123  uu2002 0220000000   0.07904 0.00625
  240619  2u000u 2220000000  -0.43415 0.18849
  241153  20u00u 2220000000   0.38576 0.14881
  241687  02u00u 2220000000   0.39042 0.15243
  242488  0u200u 2220000000   0.45958 0.21122
  243022  ud0u0u 2220000000  -0.07830 0.00613
  243289  020u0u 2220000000   0.05033 0.00253
  244090  002u0u 2220000000  -0.08537 0.00729
  244357  uu0d0u 2220000000   0.14745 0.02174
  244891  0uud0u 2220000000   0.21072 0.04440
  245959  2000uu 2220000000  -0.13089 0.01713
  246226  ud00uu 2220000000  -0.06032 0.00364
  246493  0200uu 2220000000   0.06345 0.00403
  247027  0ud0uu 2220000000   0.09934 0.00987
  247294  0020uu 2220000000   0.06913 0.00478
  248629  uu00du 2220000000   0.05118 0.00262
  248896  u0u0du 2220000000  -0.16666 0.02777

printout of CI-coefficients larger than  0.05 for root 18
energy=   -690.836820
conf/sym  111111 2222222222     Coeff  Weight
   33341  2uu002 2du0000000   0.05590 0.00313
   33342  2uu002 2ud0000000   0.07669 0.00588
   33421  u2u002 2200000000   0.05323 0.00283
   34881  02u0u2 2ud0000000  -0.05001 0.00250
   93449  2uu002 du20000000  -0.05723 0.00327
  163982  2uu002 ud20000000  -0.06950 0.00483
  164866  20uu02 u2d0000000   0.05772 0.00333
  216856  u2u002 0220000000  -0.07944 0.00631
  217123  uu2002 0220000000   0.07416 0.00550
  240619  2u000u 2220000000  -0.37532 0.14086
  240886  u2000u 2220000000  -0.13436 0.01805
  241153  20u00u 2220000000  -0.42900 0.18404
  241687  02u00u 2220000000  -0.44623 0.19912
  242221  u0200u 2220000000  -0.14555 0.02118
  242488  0u200u 2220000000   0.37363 0.13960
  242755  200u0u 2220000000   0.13238 0.01752
  243289  020u0u 2220000000  -0.07339 0.00539
  243556  u0du0u 2220000000   0.06860 0.00471
  243823  0udu0u 2220000000   0.11565 0.01337
  244090  002u0u 2220000000  -0.05829 0.00340
  244357  uu0d0u 2220000000   0.05321 0.00283
  244624  u0ud0u 2220000000  -0.11374 0.01294
  244891  0uud0u 2220000000  -0.07557 0.00571
  246226  ud00uu 2220000000   0.06683 0.00447
  246493  0200uu 2220000000  -0.06205 0.00385
  247294  0020uu 2220000000   0.05637 0.00318
  248629  uu00du 2220000000  -0.16100 0.02592
  249163  0uu0du 2220000000   0.21661 0.04692

printout of CI-coefficients larger than  0.05 for root 19
energy=   -690.835997
conf/sym  111111 2222222222     Coeff  Weight
   33421  u2u002 2200000000  -0.08968 0.00804
   33424  u2u002 2020000000   0.08757 0.00767
   33504  uu2002 2ud0000000  -0.06238 0.00389
   93803  uu2002 du20000000   0.05509 0.00303
  164336  uu2002 ud20000000   0.09294 0.00864
  164689  u20u02 u2d0000000  -0.06307 0.00398
  165574  u02u02 u2d0000000  -0.07834 0.00614
  166814  u200u2 ud20000000   0.06893 0.00475
  167699  u020u2 ud20000000   0.06124 0.00375
  217657  u20u02 0220000000   0.05404 0.00292
  240619  2u000u 2220000000  -0.10390 0.01079
  240886  u2000u 2220000000   0.57515 0.33080
  241153  20u00u 2220000000  -0.09745 0.00950
  241687  02u00u 2220000000  -0.09431 0.00889
  242221  u0200u 2220000000   0.57568 0.33141
  242488  0u200u 2220000000   0.10459 0.01094
  243022  ud0u0u 2220000000  -0.06681 0.00446
  243289  020u0u 2220000000   0.06425 0.00413
  243556  u0du0u 2220000000  -0.05448 0.00297
  243823  0udu0u 2220000000  -0.05896 0.00348
  244090  002u0u 2220000000  -0.09589 0.00919
  244357  uu0d0u 2220000000  -0.13246 0.01754
  244624  u0ud0u 2220000000  -0.19051 0.03630
  246226  ud00uu 2220000000   0.09990 0.00998
  247027  0ud0uu 2220000000  -0.13469 0.01814
  248629  uu00du 2220000000   0.15678 0.02458
  248896  u0u0du 2220000000  -0.12448 0.01549

printout of CI-coefficients larger than  0.05 for root 20
energy=   -690.786905
conf/sym  111111 2222222222     Coeff  Weight
   34234  uuud02 2020000000   0.05575 0.00311
   36175  uuu0d2 2200000000   0.10423 0.01086
   36178  uuu0d2 2020000000  -0.11319 0.01281
  170176  uuu0d2 u2d0000000   0.06137 0.00377
  170177  uuu0d2 ud20000000   0.05357 0.00287
  170353  uu0ud2 u2d0000000   0.05351 0.00286
  170885  uu0022 ud20000000  -0.05336 0.00285
  240886  u2000u 2220000000   0.15292 0.02338
  241153  20u00u 2220000000   0.07837 0.00614
  241687  02u00u 2220000000   0.06859 0.00470
  242221  u0200u 2220000000   0.14108 0.01990
  243022  ud0u0u 2220000000  -0.07980 0.00637
  243289  020u0u 2220000000   0.10691 0.01143
  243556  u0du0u 2220000000  -0.07415 0.00550
  243823  0udu0u 2220000000  -0.11516 0.01326
  244090  002u0u 2220000000  -0.06334 0.00401
  244357  uu0d0u 2220000000   0.34128 0.11647
  244624  u0ud0u 2220000000   0.16060 0.02579
  244891  0uud0u 2220000000  -0.12554 0.01576
  247027  0ud0uu 2220000000  -0.10212 0.01043
  248629  uu00du 2220000000  -0.53928 0.29082
  248896  u0u0du 2220000000   0.40912 0.16738
  249163  0uu0du 2220000000   0.33370 0.11136
  250231  u0002u 2220000000  -0.07706 0.00594
  250765  00u02u 2220000000   0.07095 0.00503
  252367  uu00ud 2220000000  -0.06983 0.00488
  252634  u0u0ud 2220000000   0.05075 0.00258

printout of CI-coefficients larger than  0.05 for root 21
energy=   -690.786693
conf/sym  111111 2222222222     Coeff  Weight
   34233  uuud02 2ud0000000   0.07221 0.00521
   36177  uuu0d2 2ud0000000   0.05229 0.00273
   36178  uuu0d2 2020000000  -0.06938 0.00481
   36663  0uu022 2ud0000000   0.05383 0.00290
   95396  uuud02 du20000000  -0.06236 0.00389
  165929  uuud02 ud20000000  -0.08592 0.00738
  166282  u0u202 u2d0000000   0.05818 0.00338
  225934  uuu0d2 0220000000   0.10364 0.01074
  240619  2u000u 2220000000   0.10522 0.01107
  241153  20u00u 2220000000   0.10341 0.01069
  241687  02u00u 2220000000   0.10189 0.01038
  242221  u0200u 2220000000  -0.05882 0.00346
  242488  0u200u 2220000000  -0.12808 0.01641
  242755  200u0u 2220000000  -0.12547 0.01574
  243823  0udu0u 2220000000  -0.05917 0.00350
  244090  002u0u 2220000000   0.10120 0.01024
  244357  uu0d0u 2220000000  -0.14281 0.02039
  244624  u0ud0u 2220000000  -0.53061 0.28154
  244891  0uud0u 2220000000  -0.12938 0.01674
  245158  u0020u 2220000000   0.05133 0.00264
  246226  ud00uu 2220000000  -0.10681 0.01141
  246493  0200uu 2220000000   0.06789 0.00461
  247027  0ud0uu 2220000000   0.05030 0.00253
  247294  0020uu 2220000000  -0.08164 0.00666
  248629  uu00du 2220000000  -0.17481 0.03056
  248896  u0u0du 2220000000  -0.35740 0.12773
  249163  0uu0du 2220000000   0.50082 0.25082
  249697  0u0udu 2220000000   0.05491 0.00302
  250498  0u002u 2220000000   0.07250 0.00526
  251833  u0uu0d 2220000000  -0.06772 0.00459
  252901  0uu0ud 2220000000   0.06526 0.00426

printout of CI-coefficients larger than  0.05 for root 22
energy=   -690.786134
conf/sym  111111 2222222222     Coeff  Weight
   34231  uuud02 2200000000  -0.11849 0.01404
   35853  0uudu2 2ud0000000   0.05596 0.00313
  165929  uuud02 ud20000000   0.06574 0.00432
  219526  uuud02 0220000000   0.10775 0.01161
  240619  2u000u 2220000000   0.12553 0.01576
  241153  20u00u 2220000000  -0.10004 0.01001
  241687  02u00u 2220000000  -0.11637 0.01354
  242221  u0200u 2220000000   0.05550 0.00308
  242488  0u200u 2220000000  -0.11233 0.01262
  243022  ud0u0u 2220000000   0.05265 0.00277
  244090  002u0u 2220000000   0.06248 0.00390
  244357  uu0d0u 2220000000   0.50959 0.25969
  244891  0uud0u 2220000000   0.57390 0.32936
  245158  u0020u 2220000000  -0.05536 0.00307
  245425  0u020u 2220000000   0.06296 0.00396
  245692  00u20u 2220000000  -0.07562 0.00572
  245959  2000uu 2220000000   0.13307 0.01771
  246226  ud00uu 2220000000   0.06929 0.00480
  246493  0200uu 2220000000  -0.06328 0.00400
  246760  u0d0uu 2220000000  -0.05333 0.00284
  247027  0ud0uu 2220000000  -0.12686 0.01609
  247294  0020uu 2220000000  -0.07036 0.00495
  248896  u0u0du 2220000000  -0.35787 0.12807
  249163  0uu0du 2220000000   0.06489 0.00421
  251566  uu0u0d 2220000000   0.06425 0.00413
  252100  0uuu0d 2220000000   0.07372 0.00543

Natural orbitals and occupation numbers for root  1
sym 1:   0.998888   0.998867   0.012289   0.008192   0.005460   1.998630
sym 2:   1.992718   1.991726   1.990330   0.000386   0.000364   0.000302   0.000233   0.000111   0.000173   0.001330


Natural orbitals and occupation numbers for root  2
sym 1:   0.996602   0.014632   0.996641   0.005399   0.010397   1.998639
sym 2:   1.991427   1.990471   1.992873   0.000312   0.000396   0.000349   0.000241   0.000165   0.000113   0.001341


Natural orbitals and occupation numbers for root  3
sym 1:   0.012857   0.998303   0.998267   0.008866   0.005373   1.998631
sym 2:   1.990394   1.991701   1.992712   0.000348   0.000310   0.000380   0.000113   0.000245   0.000170   0.001329


Natural orbitals and occupation numbers for root  4
sym 1:   0.840099   0.170729   0.009193   0.167265   0.839252   1.998551
sym 2:   1.991130   1.990126   1.991359   0.000129   0.000346   0.000352   0.000218   0.000191   0.000261   0.000799


Natural orbitals and occupation numbers for root  5
sym 1:   0.301645   0.709207   0.009176   0.707819   0.298689   1.998553
sym 2:   1.991239   1.991339   1.990048   0.000338   0.000153   0.000249   0.000242   0.000186   0.000320   0.000797


Natural orbitals and occupation numbers for root  6
sym 1:   0.009178   0.142397   0.868442   0.867714   0.138783   1.998547
sym 2:   1.990192   1.991202   1.991266   0.000122   0.000342   0.000347   0.000187   0.000279   0.000213   0.000790


Natural orbitals and occupation numbers for root  7
sym 1:   0.038622   0.038842   0.972517   0.005986   0.972182   1.997808
sym 2:   1.988745   1.991439   1.991477   0.000402   0.000395   0.000221   0.000179   0.000134   0.000182   0.000869


Natural orbitals and occupation numbers for root  8
sym 1:   0.106042   0.905286   0.008720   0.103439   0.904678   1.997783
sym 2:   1.991473   1.988945   1.991225   0.000202   0.000386   0.000233   0.000153   0.000374   0.000184   0.000876


Natural orbitals and occupation numbers for root  9
sym 1:   0.103079   0.908260   0.008711   0.907659   0.100454   1.997779
sym 2:   1.988941   1.991247   1.991458   0.000375   0.000231   0.000385   0.000188   0.000212   0.000151   0.000870


Natural orbitals and occupation numbers for root 10
sym 1:   0.008958   0.008991   0.009023   1.001336   1.001332   1.998416
sym 2:   1.990111   1.990095   1.990065   0.000172   0.000174   0.000169   0.000283   0.000296   0.000288   0.000289


Natural orbitals and occupation numbers for root 11
sym 1:   1.045003   0.975010   1.004017   0.035435   0.053247   1.124496
sym 2:   1.899827   1.925029   1.922427   0.003096   0.002859   0.002719   0.000561   0.000576   0.000627   0.005072


Natural orbitals and occupation numbers for root 12
sym 1:   1.047633   0.990258   0.986146   0.053351   0.035416   1.124380
sym 2:   1.906284   1.931378   1.909727   0.002648   0.003011   0.002916   0.000591   0.000626   0.000564   0.005072


Natural orbitals and occupation numbers for root 13
sym 1:   1.025815   1.008228   0.997977   0.038765   0.038499   1.130985
sym 2:   1.894247   1.925344   1.924501   0.002527   0.002565   0.003016   0.000623   0.000685   0.000669   0.005556


Natural orbitals and occupation numbers for root 14
sym 1:   0.987009   1.018556   1.026559   0.038594   0.040007   1.129826
sym 2:   1.926925   1.920929   1.895946   0.003049   0.002733   0.002351   0.000684   0.000632   0.000646   0.005551


Natural orbitals and occupation numbers for root 15
sym 1:   1.007942   0.990648   1.033115   0.038431   0.039634   1.130719
sym 2:   1.927105   1.895369   1.921348   0.002662   0.003161   0.002343   0.000659   0.000692   0.000613   0.005559


Natural orbitals and occupation numbers for root 16
sym 1:   1.063846   1.064764   1.065727   0.029019   0.029007   1.256920
sym 2:   1.828197   1.827119   1.825900   0.001656   0.001689   0.001585   0.000377   0.000386   0.000373   0.003435


Natural orbitals and occupation numbers for root 17
sym 1:   0.908591   0.963076   1.071070   0.075429   0.099758   1.126799
sym 2:   1.905666   1.920180   1.913731   0.002676   0.003356   0.002569   0.000530   0.000663   0.000831   0.005076


Natural orbitals and occupation numbers for root 18
sym 1:   0.880681   1.087795   0.955965   0.115366   0.078031   1.126829
sym 2:   1.904691   1.916804   1.918136   0.003314   0.002684   0.002601   0.000541   0.000821   0.000664   0.005077


Natural orbitals and occupation numbers for root 19
sym 1:   0.947048   0.982141   1.030366   0.073161   0.085438   1.126910
sym 2:   1.921319   1.907348   1.910577   0.002684   0.002751   0.003141   0.000855   0.000613   0.000555   0.005092


Natural orbitals and occupation numbers for root 20
sym 1:   0.972111   0.913787   0.282462   0.195691   0.752899   1.121980
sym 2:   1.936717   1.904659   1.907258   0.002752   0.002039   0.001622   0.000718   0.000668   0.000732   0.003904


Natural orbitals and occupation numbers for root 21
sym 1:   0.789902   0.289371   0.969636   0.438154   0.629766   1.121880
sym 2:   1.908136   1.909186   1.931531   0.001632   0.002604   0.002071   0.000753   0.000770   0.000690   0.003918


Natural orbitals and occupation numbers for root 22
sym 1:   0.313000   0.827083   1.014771   0.716268   0.245977   1.122028
sym 2:   1.903250   1.934379   1.910888   0.001650   0.001946   0.002703   0.000657   0.000793   0.000724   0.003883

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

Output text

<comment class="example.output" id="wave.printout">
         <module cmlx:templateRef="wave.printout">
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">1</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-694.009990</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="7">253969 254236 254503 254770 255037 255571 256105</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="7">uu0002 2220000000|u0u002 2220000000|0uu002 2220000000|u00u02 2220000000|0u0u02 2220000000|u000u2 2220000000|00u0u2 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="7">-0.93990 0.19611 -0.18716 0.05317 -0.08568 -0.10758 0.06019</array>
               <array dataType="xsd:double" dictRef="m:weight" size="7">0.88342 0.03846 0.03503 0.00283 0.00734 0.01157 0.00362</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">2</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-694.009798</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="9">253969 254236 254503 254770 255304 255838 554235 554236 554237</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="9">uu0002 2220000000|u0u002 2220000000|0uu002 2220000000|u00u02 2220000000|00uu02 2220000000|0u00u2 2220000000|u0u002 2220000000|u0u002 2220000000|u0u002 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="9">0.15714 0.00441 0.20213 -0.10303 -0.08898 -0.07620 0.00441 0.00441 0.00441</array>
               <array dataType="xsd:double" dictRef="m:weight" size="9">0.02469 0.00191 0.04086 0.01062 0.00792 0.00581 0.00191 0.11111 0.22222</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">3</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-694.009352</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="6">253969 254236 254503 255304 255838 256105</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="6">uu0002 2220000000|u0u002 2220000000|0uu002 2220000000|00uu02 2220000000|0u00u2 2220000000|00u0u2 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="6">-0.22149 -0.16396 0.93807 -0.08866 0.11060 0.07362</array>
               <array dataType="xsd:double" dictRef="m:weight" size="6">0.04906 0.02688 0.87997 0.00786 0.01223 0.00542</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">4</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-693.919360</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="6">254770 255037 255304 255571 255838 256105</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="6">u00u02 2220000000|0u0u02 2220000000|00uu02 2220000000|u000u2 2220000000|0u00u2 2220000000|00u0u2 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="6">-0.12238 -0.37688 0.06288 0.65916 -0.05344 0.62101</array>
               <array dataType="xsd:double" dictRef="m:weight" size="6">0.01498 0.14204 0.00395 0.43449 0.00286 0.38565</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">5</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-693.919007</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="6">254770 255037 255304 255571 255838 256105</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="6">u00u02 2220000000|0u0u02 2220000000|00uu02 2220000000|u000u2 2220000000|0u00u2 2220000000|00u0u2 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="6">-0.56634 -0.40877 0.18386 -0.16076 0.64282 -0.15208</array>
               <array dataType="xsd:double" dictRef="m:weight" size="6">0.32074 0.16709 0.03380 0.02584 0.41322 0.02313</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">6</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-693.918783</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="6">254770 255037 255304 255571 255838 256105</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="6">u00u02 2220000000|0u0u02 2220000000|00uu02 2220000000|u000u2 2220000000|0u00u2 2220000000|00u0u2 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="6">-0.37908 0.46520 0.64557 -0.21341 -0.19192 0.35174</array>
               <array dataType="xsd:double" dictRef="m:weight" size="6">0.14370 0.21641 0.41676 0.04554 0.03683 0.12372</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">7</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-693.874404</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="8">253969 254503 254770 255037 255304 255571 255838 256105</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="8">uu0002 2220000000|0uu002 2220000000|u00u02 2220000000|0u0u02 2220000000|00uu02 2220000000|u000u2 2220000000|0u00u2 2220000000|00u0u2 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="8">-0.12981 0.09884 -0.24296 0.12522 0.25374 0.59479 -0.20529 -0.64854</array>
               <array dataType="xsd:double" dictRef="m:weight" size="8">0.01685 0.00977 0.05903 0.01568 0.06438 0.35378 0.04214 0.42061</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">8</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-693.873980</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="7">254236 254770 255037 255304 255571 255838 256105</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="7">u0u002 2220000000|u00u02 2220000000|0u0u02 2220000000|00uu02 2220000000|u000u2 2220000000|0u00u2 2220000000|00u0u2 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="7">-0.15953 -0.46405 -0.38370 -0.26156 -0.28694 -0.66290 -0.05625</array>
               <array dataType="xsd:double" dictRef="m:weight" size="7">0.02545 0.21534 0.14723 0.06841 0.08233 0.43944 0.00316</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">9</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-693.873198</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="8">253969 254503 254770 255037 255304 255571 255838 256105</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="8">uu0002 2220000000|0uu002 2220000000|u00u02 2220000000|0u0u02 2220000000|00uu02 2220000000|u000u2 2220000000|0u00u2 2220000000|00u0u2 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="8">0.10271 0.12606 0.46518 -0.53409 0.61503 -0.16546 -0.17574 -0.13289</array>
               <array dataType="xsd:double" dictRef="m:weight" size="8">0.01055 0.01589 0.21639 0.28525 0.37827 0.02738 0.03088 0.01766</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">10</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-693.782865</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="1">256372</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="2">000uu2|2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="1">0.99160</array>
               <array dataType="xsd:double" dictRef="m:weight" size="1">0.98328</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">11</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.881757</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="15">33340 33343 33421 33505 164335 216856 240619 241153 241420 241687 241954 242488 245959 246493 247294</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="15">2uu002 2200000000|2uu002 2020000000|u2u002 2200000000|uu2002 2020000000|uu2002 u2d0000000|u2u002 0220000000|2u000u 2220000000|20u00u 2220000000|udu00u 2220000000|02u00u 2220000000|uud00u 2220000000|0u200u 2220000000|2000uu 2220000000|0200uu 2220000000|0020uu 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="15">0.08578 -0.06809 0.06529 0.07675 -0.05304 -0.09782 -0.34248 0.40899 0.40252 -0.38988 0.35914 -0.34040 -0.07731 -0.08272 -0.06279</array>
               <array dataType="xsd:double" dictRef="m:weight" size="15">0.00736 0.00464 0.00426 0.00589 0.00281 0.00957 0.11729 0.16728 0.16203 0.15201 0.12898 0.11587 0.00598 0.00684 0.00394</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">12</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.881640</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="23">33340 33341 33342 33343 33421 35124 93449 163982 164336 164512 216856 217123 240619 240886 241153 241420 241687 241954 242221 242488 242755 243289 244090</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="23">2uu002 2200000000|2uu002 2du0000000|2uu002 2ud0000000|2uu002 2020000000|u2u002 2200000000|0u20u2 2ud0000000|2uu002 du20000000|2uu002 ud20000000|uu2002 ud20000000|2u0u02 u2d0000000|u2u002 0220000000|uu2002 0220000000|2u000u 2220000000|u2000u 2220000000|20u00u 2220000000|udu00u 2220000000|02u00u 2220000000|uud00u 2220000000|u0200u 2220000000|0u200u 2220000000|200u0u 2220000000|020u0u 2220000000|002u0u 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="23">-0.06321 -0.05578 -0.06363 0.05937 0.08059 0.05020 0.06087 0.05799 0.08004 -0.05295 -0.06975 0.06367 0.50361 -0.27120 0.29302 0.15568 -0.29442 0.10736 0.27178 0.48394 -0.07992 -0.06256 -0.08087</array>
               <array dataType="xsd:double" dictRef="m:weight" size="23">0.00399 0.00311 0.00405 0.00352 0.00650 0.00252 0.00371 0.00336 0.00641 0.00280 0.00487 0.00405 0.25362 0.07355 0.08586 0.02424 0.08669 0.01153 0.07387 0.23420 0.00639 0.00391 0.00654</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">13</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.879835</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="20">33340 33343 33502 33829 34799 34800 93626 94510 96635 163981 164159 165043 167168 216589 240886 241153 241420 241687 241954 248629</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="20">2uu002 2200000000|2uu002 2020000000|uu2002 2200000000|uduu02 2020000000|udu0u2 2du0000000|udu0u2 2ud0000000|u2u002 du20000000|uduu02 d2u0000000|udu0u2 du20000000|2uu002 u2d0000000|u2u002 ud20000000|uduu02 u2d0000000|udu0u2 ud20000000|2uu002 0220000000|u2000u 2220000000|20u00u 2220000000|udu00u 2220000000|02u00u 2220000000|uud00u 2220000000|uu00du 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="20">-0.05852 -0.06222 0.06253 -0.05866 0.05882 0.07546 0.05261 -0.06746 0.05435 0.06203 0.05814 -0.07688 0.05968 0.14589 -0.05991 -0.19256 0.76989 0.19144 -0.42057 -0.05585</array>
               <array dataType="xsd:double" dictRef="m:weight" size="20">0.00342 0.00387 0.00391 0.00344 0.00346 0.00569 0.00277 0.00455 0.00295 0.00385 0.00338 0.00591 0.00356 0.02128 0.00359 0.03708 0.59274 0.03665 0.17688 0.00312</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">14</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.879468</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="18">33340 33423 33502 34962 93626 164159 165397 167522 217123 240619 240886 241153 241420 241687 241954 242221 242488 244891</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="18">2uu002 2200000000|u2u002 2ud0000000|uu2002 2200000000|uud0u2 2ud0000000|u2u002 du20000000|u2u002 ud20000000|uudu02 u2d0000000|uud0u2 ud20000000|uu2002 0220000000|2u000u 2220000000|u2000u 2220000000|20u00u 2220000000|udu00u 2220000000|02u00u 2220000000|uud00u 2220000000|u0200u 2220000000|0u200u 2220000000|0uud0u 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="18">0.05128 0.08093 0.13479 -0.05433 -0.06270 -0.08727 0.06829 -0.06113 -0.06956 -0.22190 -0.36212 0.20688 -0.26172 -0.20890 -0.58331 0.35904 -0.21140 -0.05308</array>
               <array dataType="xsd:double" dictRef="m:weight" size="18">0.00263 0.00655 0.01817 0.00295 0.00393 0.00762 0.00466 0.00374 0.00484 0.04924 0.13113 0.04280 0.06850 0.04364 0.34025 0.12891 0.04469 0.00282</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">15</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.879445</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="18">33421 33424 33503 33504 33505 163982 164158 164336 164689 165397 165574 240619 240886 241153 241687 241954 242221 242488</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="18">u2u002 2200000000|u2u002 2020000000|uu2002 2du0000000|uu2002 2ud0000000|uu2002 2020000000|2uu002 ud20000000|u2u002 u2d0000000|uu2002 ud20000000|u20u02 u2d0000000|uudu02 u2d0000000|u02u02 u2d0000000|2u000u 2220000000|u2000u 2220000000|20u00u 2220000000|02u00u 2220000000|uud00u 2220000000|u0200u 2220000000|0u200u 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="18">-0.06996 0.10866 0.06289 0.07574 -0.05920 0.07030 -0.05384 -0.07257 -0.05421 0.05105 0.05580 0.12257 0.46627 0.31849 -0.30593 -0.43586 -0.46581 0.12140</array>
               <array dataType="xsd:double" dictRef="m:weight" size="18">0.00489 0.01181 0.00396 0.00574 0.00351 0.00494 0.00290 0.00527 0.00294 0.00261 0.00311 0.01502 0.21741 0.10143 0.09359 0.18998 0.21698 0.01474</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">16</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.870737</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="25">33340 33343 33421 33422 33423 33502 33503 33504 33505 34234 36176 36177 93448 93626 95395 99644 163981 163982 164159 165928 170176 170177 216589 216856 251299</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="25">2uu002 2200000000|2uu002 2020000000|u2u002 2200000000|u2u002 2du0000000|u2u002 2ud0000000|uu2002 2200000000|uu2002 2du0000000|uu2002 2ud0000000|uu2002 2020000000|uuud02 2020000000|uuu0d2 2du0000000|uuu0d2 2ud0000000|2uu002 d2u0000000|u2u002 du20000000|uuud02 d2u0000000|uuu0d2 du20000000|2uu002 u2d0000000|2uu002 ud20000000|u2u002 ud20000000|uuud02 u2d0000000|uuu0d2 u2d0000000|uuu0d2 ud20000000|2uu002 0220000000|u2u002 0220000000|uuu00d 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="25">0.06652 0.10264 0.09001 -0.08021 -0.11285 0.17110 0.05057 0.07156 -0.13886 0.06530 -0.05742 -0.08105 -0.06444 0.09859 0.06345 -0.05177 -0.09115 -0.06606 0.13943 0.08955 0.05341 -0.07318 -0.16866 -0.07479 -0.85781</array>
               <array dataType="xsd:double" dictRef="m:weight" size="25">0.00443 0.01054 0.00810 0.00643 0.01273 0.02927 0.00256 0.00512 0.01928 0.00426 0.00330 0.00657 0.00415 0.00972 0.00403 0.00268 0.00831 0.00436 0.01944 0.00802 0.00285 0.00536 0.02845 0.00559 0.73584</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">17</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.837178</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="22">33340 33343 35124 166637 216856 217123 240619 241153 241687 242488 243022 243289 244090 244357 244891 245959 246226 246493 247027 247294 248629 248896</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="22">2uu002 2200000000|2uu002 2020000000|0u20u2 2ud0000000|2u00u2 ud20000000|u2u002 0220000000|uu2002 0220000000|2u000u 2220000000|20u00u 2220000000|02u00u 2220000000|0u200u 2220000000|ud0u0u 2220000000|020u0u 2220000000|002u0u 2220000000|uu0d0u 2220000000|0uud0u 2220000000|2000uu 2220000000|ud00uu 2220000000|0200uu 2220000000|0ud0uu 2220000000|0020uu 2220000000|uu00du 2220000000|u0u0du 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="22">0.10841 -0.06760 0.06221 -0.05988 0.06425 0.07904 -0.43415 0.38576 0.39042 0.45958 -0.07830 0.05033 -0.08537 0.14745 0.21072 -0.13089 -0.06032 0.06345 0.09934 0.06913 0.05118 -0.16666</array>
               <array dataType="xsd:double" dictRef="m:weight" size="22">0.01175 0.00457 0.00387 0.00359 0.00413 0.00625 0.18849 0.14881 0.15243 0.21122 0.00613 0.00253 0.00729 0.02174 0.04440 0.01713 0.00364 0.00403 0.00987 0.00478 0.00262 0.02777</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">18</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.836820</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="28">33341 33342 33421 34881 93449 163982 164866 216856 217123 240619 240886 241153 241687 242221 242488 242755 243289 243556 243823 244090 244357 244624 244891 246226 246493 247294 248629 249163</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="28">2uu002 2du0000000|2uu002 2ud0000000|u2u002 2200000000|02u0u2 2ud0000000|2uu002 du20000000|2uu002 ud20000000|20uu02 u2d0000000|u2u002 0220000000|uu2002 0220000000|2u000u 2220000000|u2000u 2220000000|20u00u 2220000000|02u00u 2220000000|u0200u 2220000000|0u200u 2220000000|200u0u 2220000000|020u0u 2220000000|u0du0u 2220000000|0udu0u 2220000000|002u0u 2220000000|uu0d0u 2220000000|u0ud0u 2220000000|0uud0u 2220000000|ud00uu 2220000000|0200uu 2220000000|0020uu 2220000000|uu00du 2220000000|0uu0du 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="28">0.05590 0.07669 0.05323 -0.05001 -0.05723 -0.06950 0.05772 -0.07944 0.07416 -0.37532 -0.13436 -0.42900 -0.44623 -0.14555 0.37363 0.13238 -0.07339 0.06860 0.11565 -0.05829 0.05321 -0.11374 -0.07557 0.06683 -0.06205 0.05637 -0.16100 0.21661</array>
               <array dataType="xsd:double" dictRef="m:weight" size="28">0.00313 0.00588 0.00283 0.00250 0.00327 0.00483 0.00333 0.00631 0.00550 0.14086 0.01805 0.18404 0.19912 0.02118 0.13960 0.01752 0.00539 0.00471 0.01337 0.00340 0.00283 0.01294 0.00571 0.00447 0.00385 0.00318 0.02592 0.04692</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">19</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.835997</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="27">33421 33424 33504 93803 164336 164689 165574 166814 167699 217657 240619 240886 241153 241687 242221 242488 243022 243289 243556 243823 244090 244357 244624 246226 247027 248629 248896</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="27">u2u002 2200000000|u2u002 2020000000|uu2002 2ud0000000|uu2002 du20000000|uu2002 ud20000000|u20u02 u2d0000000|u02u02 u2d0000000|u200u2 ud20000000|u020u2 ud20000000|u20u02 0220000000|2u000u 2220000000|u2000u 2220000000|20u00u 2220000000|02u00u 2220000000|u0200u 2220000000|0u200u 2220000000|ud0u0u 2220000000|020u0u 2220000000|u0du0u 2220000000|0udu0u 2220000000|002u0u 2220000000|uu0d0u 2220000000|u0ud0u 2220000000|ud00uu 2220000000|0ud0uu 2220000000|uu00du 2220000000|u0u0du 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="27">-0.08968 0.08757 -0.06238 0.05509 0.09294 -0.06307 -0.07834 0.06893 0.06124 0.05404 -0.10390 0.57515 -0.09745 -0.09431 0.57568 0.10459 -0.06681 0.06425 -0.05448 -0.05896 -0.09589 -0.13246 -0.19051 0.09990 -0.13469 0.15678 -0.12448</array>
               <array dataType="xsd:double" dictRef="m:weight" size="27">0.00804 0.00767 0.00389 0.00303 0.00864 0.00398 0.00614 0.00475 0.00375 0.00292 0.01079 0.33080 0.00950 0.00889 0.33141 0.01094 0.00446 0.00413 0.00297 0.00348 0.00919 0.01754 0.03630 0.00998 0.01814 0.02458 0.01549</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">20</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.786905</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="27">34234 36175 36178 170176 170177 170353 170885 240886 241153 241687 242221 243022 243289 243556 243823 244090 244357 244624 244891 247027 248629 248896 249163 250231 250765 252367 252634</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="27">uuud02 2020000000|uuu0d2 2200000000|uuu0d2 2020000000|uuu0d2 u2d0000000|uuu0d2 ud20000000|uu0ud2 u2d0000000|uu0022 ud20000000|u2000u 2220000000|20u00u 2220000000|02u00u 2220000000|u0200u 2220000000|ud0u0u 2220000000|020u0u 2220000000|u0du0u 2220000000|0udu0u 2220000000|002u0u 2220000000|uu0d0u 2220000000|u0ud0u 2220000000|0uud0u 2220000000|0ud0uu 2220000000|uu00du 2220000000|u0u0du 2220000000|0uu0du 2220000000|u0002u 2220000000|00u02u 2220000000|uu00ud 2220000000|u0u0ud 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="27">0.05575 0.10423 -0.11319 0.06137 0.05357 0.05351 -0.05336 0.15292 0.07837 0.06859 0.14108 -0.07980 0.10691 -0.07415 -0.11516 -0.06334 0.34128 0.16060 -0.12554 -0.10212 -0.53928 0.40912 0.33370 -0.07706 0.07095 -0.06983 0.05075</array>
               <array dataType="xsd:double" dictRef="m:weight" size="27">0.00311 0.01086 0.01281 0.00377 0.00287 0.00286 0.00285 0.02338 0.00614 0.00470 0.01990 0.00637 0.01143 0.00550 0.01326 0.00401 0.11647 0.02579 0.01576 0.01043 0.29082 0.16738 0.11136 0.00594 0.00503 0.00488 0.00258</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">21</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.786693</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="31">34233 36177 36178 36663 95396 165929 166282 225934 240619 241153 241687 242221 242488 242755 243823 244090 244357 244624 244891 245158 246226 246493 247027 247294 248629 248896 249163 249697 250498 251833 252901</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="31">uuud02 2ud0000000|uuu0d2 2ud0000000|uuu0d2 2020000000|0uu022 2ud0000000|uuud02 du20000000|uuud02 ud20000000|u0u202 u2d0000000|uuu0d2 0220000000|2u000u 2220000000|20u00u 2220000000|02u00u 2220000000|u0200u 2220000000|0u200u 2220000000|200u0u 2220000000|0udu0u 2220000000|002u0u 2220000000|uu0d0u 2220000000|u0ud0u 2220000000|0uud0u 2220000000|u0020u 2220000000|ud00uu 2220000000|0200uu 2220000000|0ud0uu 2220000000|0020uu 2220000000|uu00du 2220000000|u0u0du 2220000000|0uu0du 2220000000|0u0udu 2220000000|0u002u 2220000000|u0uu0d 2220000000|0uu0ud 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="31">0.07221 0.05229 -0.06938 0.05383 -0.06236 -0.08592 0.05818 0.10364 0.10522 0.10341 0.10189 -0.05882 -0.12808 -0.12547 -0.05917 0.10120 -0.14281 -0.53061 -0.12938 0.05133 -0.10681 0.06789 0.05030 -0.08164 -0.17481 -0.35740 0.50082 0.05491 0.07250 -0.06772 0.06526</array>
               <array dataType="xsd:double" dictRef="m:weight" size="31">0.00521 0.00273 0.00481 0.00290 0.00389 0.00738 0.00338 0.01074 0.01107 0.01069 0.01038 0.00346 0.01641 0.01574 0.00350 0.01024 0.02039 0.28154 0.01674 0.00264 0.01141 0.00461 0.00253 0.00666 0.03056 0.12773 0.25082 0.00302 0.00526 0.00459 0.00426</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">22</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.786134</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="26">34231 35853 165929 219526 240619 241153 241687 242221 242488 243022 244090 244357 244891 245158 245425 245692 245959 246226 246493 246760 247027 247294 248896 249163 251566 252100</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="26">uuud02 2200000000|0uudu2 2ud0000000|uuud02 ud20000000|uuud02 0220000000|2u000u 2220000000|20u00u 2220000000|02u00u 2220000000|u0200u 2220000000|0u200u 2220000000|ud0u0u 2220000000|002u0u 2220000000|uu0d0u 2220000000|0uud0u 2220000000|u0020u 2220000000|0u020u 2220000000|00u20u 2220000000|2000uu 2220000000|ud00uu 2220000000|0200uu 2220000000|u0d0uu 2220000000|0ud0uu 2220000000|0020uu 2220000000|u0u0du 2220000000|0uu0du 2220000000|uu0u0d 2220000000|0uuu0d 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="26">-0.11849 0.05596 0.06574 0.10775 0.12553 -0.10004 -0.11637 0.05550 -0.11233 0.05265 0.06248 0.50959 0.57390 -0.05536 0.06296 -0.07562 0.13307 0.06929 -0.06328 -0.05333 -0.12686 -0.07036 -0.35787 0.06489 0.06425 0.07372</array>
               <array dataType="xsd:double" dictRef="m:weight" size="26">0.01404 0.00313 0.00432 0.01161 0.01576 0.01001 0.01354 0.00308 0.01262 0.00277 0.00390 0.25969 0.32936 0.00307 0.00396 0.00572 0.01771 0.00480 0.00400 0.00284 0.01609 0.00495 0.12807 0.00421 0.00413 0.00543</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">1</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.998888 0.998867 0.012289 0.008192 0.005460 1.998630</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.992718 1.991726 1.990330 0.000386 0.000364 0.000302 0.000233 0.000111 0.000173 0.001330</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">2</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.996602 0.014632 0.996641 0.005399 0.010397 1.998639</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.991427 1.990471 1.992873 0.000312 0.000396 0.000349 0.000241 0.000165 0.000113 0.001341</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">3</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.012857 0.998303 0.998267 0.008866 0.005373 1.998631</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.990394 1.991701 1.992712 0.000348 0.000310 0.000380 0.000113 0.000245 0.000170 0.001329</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">4</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.840099 0.170729 0.009193 0.167265 0.839252 1.998551</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.991130 1.990126 1.991359 0.000129 0.000346 0.000352 0.000218 0.000191 0.000261 0.000799</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">5</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.301645 0.709207 0.009176 0.707819 0.298689 1.998553</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.991239 1.991339 1.990048 0.000338 0.000153 0.000249 0.000242 0.000186 0.000320 0.000797</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">6</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.009178 0.142397 0.868442 0.867714 0.138783 1.998547</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.990192 1.991202 1.991266 0.000122 0.000342 0.000347 0.000187 0.000279 0.000213 0.000790</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">7</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.038622 0.038842 0.972517 0.005986 0.972182 1.997808</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.988745 1.991439 1.991477 0.000402 0.000395 0.000221 0.000179 0.000134 0.000182 0.000869</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">8</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.106042 0.905286 0.008720 0.103439 0.904678 1.997783</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.991473 1.988945 1.991225 0.000202 0.000386 0.000233 0.000153 0.000374 0.000184 0.000876</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">9</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.103079 0.908260 0.008711 0.907659 0.100454 1.997779</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.988941 1.991247 1.991458 0.000375 0.000231 0.000385 0.000188 0.000212 0.000151 0.000870</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">10</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.008958 0.008991 0.009023 1.001336 1.001332 1.998416</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.990111 1.990095 1.990065 0.000172 0.000174 0.000169 0.000283 0.000296 0.000288 0.000289</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">11</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">1.045003 0.975010 1.004017 0.035435 0.053247 1.124496</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.899827 1.925029 1.922427 0.003096 0.002859 0.002719 0.000561 0.000576 0.000627 0.005072</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">12</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">1.047633 0.990258 0.986146 0.053351 0.035416 1.124380</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.906284 1.931378 1.909727 0.002648 0.003011 0.002916 0.000591 0.000626 0.000564 0.005072</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">13</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">1.025815 1.008228 0.997977 0.038765 0.038499 1.130985</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.894247 1.925344 1.924501 0.002527 0.002565 0.003016 0.000623 0.000685 0.000669 0.005556</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">14</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.987009 1.018556 1.026559 0.038594 0.040007 1.129826</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.926925 1.920929 1.895946 0.003049 0.002733 0.002351 0.000684 0.000632 0.000646 0.005551</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">15</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">1.007942 0.990648 1.033115 0.038431 0.039634 1.130719</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.927105 1.895369 1.921348 0.002662 0.003161 0.002343 0.000659 0.000692 0.000613 0.005559</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">16</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">1.063846 1.064764 1.065727 0.029019 0.029007 1.256920</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.828197 1.827119 1.825900 0.001656 0.001689 0.001585 0.000377 0.000386 0.000373 0.003435</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">17</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.908591 0.963076 1.071070 0.075429 0.099758 1.126799</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.905666 1.920180 1.913731 0.002676 0.003356 0.002569 0.000530 0.000663 0.000831 0.005076</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">18</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.880681 1.087795 0.955965 0.115366 0.078031 1.126829</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.904691 1.916804 1.918136 0.003314 0.002684 0.002601 0.000541 0.000821 0.000664 0.005077</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">19</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.947048 0.982141 1.030366 0.073161 0.085438 1.126910</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.921319 1.907348 1.910577 0.002684 0.002751 0.003141 0.000855 0.000613 0.000555 0.005092</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">20</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.972111 0.913787 0.282462 0.195691 0.752899 1.121980</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.936717 1.904659 1.907258 0.002752 0.002039 0.001622 0.000718 0.000668 0.000732 0.003904</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">21</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.789902 0.289371 0.969636 0.438154 0.629766 1.121880</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.908136 1.909186 1.931531 0.001632 0.002604 0.002071 0.000753 0.000770 0.000690 0.003918</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">22</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.313000 0.827083 1.014771 0.716268 0.245977 1.122028</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.903250 1.934379 1.910888 0.001650 0.001946 0.002703 0.000657 0.000793 0.000724 0.003883</array>
            </module>
         </module>
    </comment>

Template definition

<templateList>  <template id="ci.coefficients" pattern="\s*printout\sof\sCI-coefficients\slarger\sthan.*" endPattern="\s*printout.*" endPattern2="\s*" repeat="*">    <record>\s*printout\sof\sCI\-coefficients\slarger\sthan{F,x:threshold}for\sroot{I,m:rootnumber}</record>    <record>\s*energy={F,m:orbitalenergy}</record>    <record>\s*conf/sym{X,m:symmetry}\s+Coeff\s+Weight\s*</record>    <record repeat="*">{I,m:configuration}\s+{X,x:value}\s+{F,m:coeff}\s+{F,m:weight}</record>    <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:configuration']" />    <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:value']" delimiter="|" splitter="~" />    <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:coeff']" />    <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:weight']" />    <transform process="pullup" xpath="./cml:list/cml:list/cml:scalar" repeat="2" />    <transform process="pullup" xpath="./cml:list/cml:scalar" />    <transform process="pullup" xpath=".//cml:array" repeat="2" />    <transform process="delete" xpath=".//cml:list" />
        </template>  <template id="natural" pattern="\s*Natural\sorbitals\sand\soccupation\snumbers.*" endPattern="\s*Natural\sorbitals\sand\soccupation\snumbers.*" endPattern2="\s*" endPattern3="~" repeat="*">    <record>\s*Natural\sorbitals\sand\soccupation\snumbers\sfor\sroot{I,m:rootnumber}</record>    <record repeat="*">\s*sym{I,m:symmetry}:{1_20F,m:occup}</record>    <transform process="pullup" xpath="./cml:list/cml:scalar" />    <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="2" />    <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:symmetry']" />    <transform process="delete" xpath=".//cml:list[count(*) = 0]" />    <transform process="delete" xpath=".//cml:list[count(*) = 0]" />
        </template>
    </templateList>