1All connections between all procs tested: SUCCESS
2 argument  1 = nwxc_tddft_1ne.nw
3
4
5
6============================== echo of input deck ==============================
7# $Id: nwxc_nwdft_1ne.nw 25133 2014-01-15 18:52:15Z d3y133 $
8echo
9start nwxc_dat
10
11geometry
12  symmetry d2h
13  bq 0.   0.  10.0 charge +0.01
14  bq 0.   0. -10.0 charge +0.01
15  bq 0.  10.   0.0 charge -0.01
16  bq 0. -10.   0.0 charge -0.01
17  Ne 0.0 0.0 0.0
18end
19
20# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer,
21# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079.
22basis
23Ne    S
24   7883.8261000              0.0020375
25   1184.4055000              0.0155468
26    269.6730900              0.0759638
27     75.9416520              0.2511027
28     24.3210950              0.4804765
29      8.1832559              0.3251142
30Ne    S
31     17.4495240             -0.0790100
32      1.5516316              0.5676274
33Ne    S
34      0.4476985              1.0000000
35Ne    P
36     52.9038080              0.0187911
37     12.1233610              0.1157605
38      3.5859225              0.3342627
39      1.0921634              0.4778038
40Ne    P
41      0.2994419              1.0000000
42Ne    D
43      1.2000000              1.0000000
44end
45
46tddft
47  cis
48  nroots 1
49end
50
51# LDA exchange
52
53set "dft:weight derivatives" T
54dft
55  vectors input atomic
56  xc slater
57end
58task tddft energy
59
60# GGA exchange
61
62dft
63  vectors input atomic
64  xc becke88
65end
66task tddft energy
67
68dft
69  vectors input atomic
70  xc xbecke97
71end
72task tddft energy
73
74dft
75  vectors input atomic
76  xc xbecke97-1
77end
78task tddft energy
79
80#dft
81#  vectors input atomic
82#  xc xbecke97-2
83#end
84#task tddft energy
85
86#dft
87#  vectors input atomic
88#  xc xbecke97-3
89#end
90#task tddft energy
91
92#dft
93#  vectors input atomic
94#  xc xbecke97-d
95#end
96#task tddft energy
97
98#dft
99#  vectors input atomic
100#  xc xbecke97gga1
101#end
102#task tddft energy
103
104#dft
105#  vectors input atomic
106#  xc xbecke98
107#end
108#task tddft energy
109
110dft
111  vectors input atomic
112  xc mpw91
113end
114task tddft energy
115
116#dft
117#  vectors input atomic
118#  xc optx
119#end
120#task tddft energy
121
122dft
123  vectors input atomic
124  xc xperdew91
125end
126task tddft energy
127
128#dft
129#  vectors input atomic
130#  xc xpw6b95
131#end
132#task tddft energy
133
134#dft
135#  vectors input atomic
136#  xc xpwb6k
137#end
138#task tddft energy
139
140dft
141  direct
142  vectors input atomic
143  xc xbnl07 hfexch 1.00
144  cam 0.5 cam_alpha 0.0 cam_beta 1.0
145end
146task tddft energy
147
148dft
149  direct
150  vectors input atomic
151  xc xcamb88 hfexch 1.00
152  cam 0.33 cam_alpha 0.19 cam_beta 0.46
153end
154task tddft energy
155
156dft
157  direct
158  vectors input atomic
159  xc xcamlsd hfexch 1.00
160  cam 0.3 cam_alpha 0.5 cam_beta 0.5
161end
162task tddft energy
163
164set dft:cam_exch F
165set dft:direct   F
166unset int:cando_txs
167
168#dft
169#  vectors input atomic
170#  xc xft97
171#end
172#task tddft energy
173
174dft
175  vectors input atomic
176  xc gill96
177end
178task tddft energy
179
180dft
181  vectors input atomic
182  xc xpbe96
183end
184task tddft energy
185
186#dft
187#  vectors input atomic
188#  xc xsogga
189#end
190#task tddft energy
191
192#dft
193#  vectors input atomic
194#  xc xsogga11
195#end
196#task tddft energy
197
198#dft
199#  vectors input atomic
200#  xc xsogga11-x
201#end
202#task tddft energy
203
204dft
205  vectors input atomic
206  xc revpbe
207end
208task tddft energy
209
210dft
211  vectors input atomic
212  xc rpbe
213end
214task tddft energy
215
216#dft
217#  vectors input atomic
218#  xc xpkzb99
219#end
220#task tddft energy
221
222#dft
223#  vectors input atomic
224#  xc xtpss03
225#end
226#task tddft energy
227
228#dft
229#  vectors input atomic
230#  xc xm05
231#end
232#task tddft energy
233
234#dft
235#  vectors input atomic
236#  xc xm05-2x
237#end
238#task tddft energy
239
240#dft
241#  vectors input atomic
242#  xc xm06
243#end
244#task tddft energy
245
246#dft
247#  vectors input atomic
248#  xc xm06-l
249#end
250#task tddft energy
251
252#dft
253#  vectors input atomic
254#  xc xm06-2x
255#end
256#task tddft energy
257
258#dft
259#  vectors input atomic
260#  xc xm06-hf
261#end
262#task tddft energy
263
264#dft
265#  vectors input atomic
266#  xc xm08-hx
267#end
268#task tddft energy
269
270#dft
271#  vectors input atomic
272#  xc xm08-so
273#end
274#task tddft energy
275
276#dft
277#  vectors input atomic
278#  xc xm11-l
279#end
280#task tddft energy
281
282#dft
283#  direct
284#  vectors input atomic
285#  xc xm11 hfexch
286#  cam 0.25 cam_alpha 0.428 cam_beta 0.572
287#end
288#task tddft energy
289
290dft
291  direct
292  vectors input atomic
293  xc xwpbe 1.00 hfexch 1.00
294  cam 0.3 cam_alpha 0.00 cam_beta 1.00
295end
296task tddft energy
297
298set dft:cam_exch F
299set dft:direct   F
300unset int:cando_txs
301
302# meta-GGA exchange
303
304#dft
305#  vectors input atomic
306#  xc xvs98
307#end
308#task tddft energy
309
310# Hartree-Fock exchange + VNW_X correlation
311
312dft
313  vectors input atomic
314  xc hfexch vwn_1
315end
316task tddft energy
317
318dft
319  vectors input atomic
320  xc hfexch vwn_1_rpa
321end
322task tddft energy
323
324dft
325  vectors input atomic
326  xc hfexch vwn_2
327end
328task tddft energy
329
330dft
331  vectors input atomic
332  xc hfexch vwn_3
333end
334task tddft energy
335
336dft
337  vectors input atomic
338  xc hfexch vwn_4
339end
340task tddft energy
341
342dft
343  vectors input atomic
344  xc hfexch vwn_5
345end
346task tddft energy
347
348# Hartree-Fock exchange + LDA(PW91) correlation
349
350dft
351  vectors input atomic
352  xc hfexch pw91lda
353end
354task tddft energy
355
356# Hartree-Fock exchange + GGA correlation
357
358dft
359  vectors input atomic
360  xc hfexch cbecke97
361end
362task tddft energy
363
364dft
365  vectors input atomic
366  xc hfexch cbecke97-1
367end
368task tddft energy
369
370#dft
371#  vectors input atomic
372#  xc hfexch cbecke97-2
373#end
374#task tddft energy
375
376#dft
377#  vectors input atomic
378#  xc hfexch cbecke97-3
379#end
380#task tddft energy
381
382#dft
383#  vectors input atomic
384#  xc hfexch cbecke97-d
385#end
386#task tddft energy
387
388#dft
389#  vectors input atomic
390#  xc hfexch cbecke97gga1
391#end
392#task tddft energy
393
394#dft
395#  vectors input atomic
396#  xc hfexch cbecke98
397#end
398#task tddft energy
399
400dft
401  vectors input atomic
402  xc hfexch lyp
403end
404task tddft energy
405
406dft
407  vectors input atomic
408  xc hfexch perdew81
409end
410task tddft energy
411
412dft
413  vectors input atomic
414  xc hfexch perdew86
415end
416task tddft energy
417
418dft
419  vectors input atomic
420  xc hfexch perdew91
421end
422task tddft energy
423
424#dft
425#  vectors input atomic
426#  xc hfexch op
427#end
428#task tddft energy
429
430#dft
431#  odft
432#  vectors input atomic
433#  xc hfexch optc
434#end
435#task tddft energy
436
437#dft
438#  vectors input atomic
439#  xc hfexch cft97
440#end
441#task tddft energy
442
443dft
444  vectors input atomic
445  xc hfexch cpbe96
446end
447task tddft energy
448
449#dft
450#  vectors input atomic
451#  xc hfexch cpkzb99
452#end
453#task tddft energy
454
455#dft
456#  vectors input atomic
457#  xc hfexch csogga11
458#end
459#task tddft energy
460
461#dft
462#  vectors input atomic
463#  xc hfexch csogga11-x
464#end
465#task tddft energy
466
467#dft
468#  vectors input atomic
469#  xc hfexch ctpss03
470#end
471#task tddft energy
472
473#dft
474#  vectors input atomic
475#  xc hfexch cm05
476#end
477#task tddft energy
478
479#dft
480#  vectors input atomic
481#  xc hfexch cm05-2x
482#end
483#task tddft energy
484
485#dft
486#  vectors input atomic
487#  xc hfexch cm06
488#end
489#task tddft energy
490
491#dft
492#  vectors input atomic
493#  xc hfexch cm06-l
494#end
495#task tddft energy
496
497#dft
498#  vectors input atomic
499#  xc hfexch cm06-2x
500#end
501#task tddft energy
502
503#dft
504#  vectors input atomic
505#  xc hfexch cm06-hf
506#end
507#task tddft energy
508
509#dft
510#  vectors input atomic
511#  xc hfexch cm08-hx
512#end
513#task tddft energy
514
515#dft
516#  vectors input atomic
517#  xc hfexch cm08-so
518#end
519#task tddft energy
520
521#dft
522#  vectors input atomic
523#  xc hfexch cm11
524#end
525#task tddft energy
526
527#dft
528#  vectors input atomic
529#  xc hfexch cm11-l
530#end
531#task tddft energy
532
533# Hartree-Fock exchange + meta-GGA correlation
534
535#dft
536#  vectors input atomic
537#  xc hfexch bc95
538#end
539#task tddft energy
540
541#dft
542#  vectors input atomic
543#  xc hfexch cpw6b95
544#end
545#task tddft energy
546
547#dft
548#  vectors input atomic
549#  xc hfexch cpwb6k
550#end
551#task tddft energy
552
553#dft
554#  vectors input atomic
555#  xc hfexch cvs98
556#end
557#task tddft energy
558
559# GGA exchange + GGA correlation
560
561# GGA exchange-correlation
562
563dft
564  vectors input atomic
565  xc acm
566end
567task tddft energy
568
569#dft
570#  vectors input atomic
571#  xc b1b95
572#end
573#task tddft energy
574
575dft
576  vectors input atomic
577  xc b2plyp
578end
579task tddft energy
580
581dft
582  vectors input atomic
583  xc b3lyp
584end
585task tddft energy
586
587dft
588  vectors input atomic
589  xc b3p86
590end
591task tddft energy
592
593dft
594  vectors input atomic
595  xc b3pw91
596end
597task tddft energy
598
599dft
600  vectors input atomic
601  xc becke97
602end
603task tddft energy
604
605dft
606  vectors input atomic
607  xc becke97-1
608end
609task tddft energy
610
611dft
612  vectors input atomic
613  xc becke97-2
614end
615task tddft energy
616
617dft
618  vectors input atomic
619  xc becke97-3
620end
621task tddft energy
622
623dft
624  vectors input atomic
625  xc becke97-d
626end
627task tddft energy
628
629dft
630  vectors input atomic
631  xc becke97gga1
632end
633task tddft energy
634
635dft
636  vectors input atomic
637  xc becke98
638end
639task tddft energy
640
641#dft
642#  vectors input atomic
643#  xc bb1k
644#end
645#task tddft energy
646
647dft
648  vectors input atomic
649  xc beckehandh
650end
651task tddft energy
652
653dft
654  vectors input atomic
655  xc bhlyp
656end
657task tddft energy
658
659#dft
660#  vectors input atomic
661#  xc bop
662#end
663#task tddft energy
664
665dft
666  vectors input atomic
667  xc mpw1k
668end
669task tddft energy
670
671#dft
672#  vectors input atomic
673#  xc mpw1b95
674#end
675#task tddft energy
676
677#dft
678#  vectors input atomic
679#  xc mpwb1k
680#end
681#task tddft energy
682
683#dft
684#  vectors input atomic
685#  xc optx optc
686#end
687#task tddft energy
688
689dft
690  vectors input atomic
691  xc pbe96
692end
693task tddft energy
694
695dft
696  vectors input atomic
697  xc revpbe cpbe96
698end
699task tddft energy
700
701dft
702  vectors input atomic
703  xc rpbe cpbe96
704end
705task tddft energy
706
707#dft
708#  vectors input atomic
709#  xc pbeop
710#end
711#task tddft energy
712
713#dft
714#  vectors input atomic
715#  xc pw6b95
716#end
717#task tddft energy
718
719#dft
720#  vectors input atomic
721#  xc pwb6k
722#end
723#task tddft energy
724
725#dft
726#  vectors input atomic
727#  xc dldf
728#end
729#task tddft energy
730
731#dft
732#  vectors input atomic
733#  xc ft97
734#end
735#task tddft energy
736
737dft
738  vectors input atomic
739  xc hcth
740end
741task tddft energy
742
743dft
744  vectors input atomic
745  xc hcth120
746end
747task tddft energy
748
749dft
750  vectors input atomic
751  xc hcth147
752end
753task tddft energy
754
755dft
756  vectors input atomic
757  xc hcth407
758end
759task tddft energy
760
761dft
762  vectors input atomic
763  xc hcth407p
764end
765task tddft energy
766
767dft
768  vectors input atomic
769  xc hcthp14
770end
771task tddft energy
772
773#dft
774#  vectors input atomic
775#  xc xpkzb99 cpkzb99
776#end
777#task tddft energy
778
779#dft
780#  vectors input atomic
781#  xc xtpss03 ctpss03
782#end
783#task tddft energy
784
785#dft
786#  vectors input atomic
787#  xc xctpssh
788#end
789#task tddft energy
790
791dft
792  vectors input atomic
793  xc kt1
794end
795task tddft energy
796
797dft
798  vectors input atomic
799  xc kt2
800end
801task tddft energy
802
803#dft
804#  vectors input atomic
805#  xc m05
806#end
807#task tddft energy
808
809#dft
810#  vectors input atomic
811#  xc m05-2x
812#end
813#task tddft energy
814
815#dft
816#  vectors input atomic
817#  xc m06
818#end
819#task tddft energy
820
821#dft
822#  vectors input atomic
823#  xc m06-l
824#end
825#task tddft energy
826
827#dft
828#  vectors input atomic
829#  xc m06-2x
830#end
831#task tddft energy
832
833#dft
834#  vectors input atomic
835#  xc m06-hf
836#end
837#task tddft energy
838
839#dft
840#  vectors input atomic
841#  xc m08-hx
842#end
843#task tddft energy
844
845#dft
846#  vectors input atomic
847#  xc m08-so
848#end
849#task tddft energy
850
851#dft
852#  vectors input atomic
853#  xc m11-l
854#end
855#task tddft energy
856
857#dft
858#  direct
859#  vectors input atomic
860#  xc m11
861#end
862#task tddft energy
863
864set dft:cam_exch F
865set dft:direct   F
866unset int:cando_txs
867
868dft
869  vectors input atomic
870  xc s12g
871end
872task tddft energy
873
874dft
875  vectors input atomic
876  xc s12h
877end
878task tddft energy
879
880#dft
881#  vectors input atomic
882#  xc sogga
883#end
884#task tddft energy
885
886#dft
887#  vectors input atomic
888#  xc sogga11
889#end
890#task tddft energy
891
892#dft
893#  vectors input atomic
894#  xc sogga11-x
895#end
896#task tddft energy
897
898dft
899  vectors input atomic
900  xc ssb-d
901end
902task tddft energy
903
904dft
905  direct
906  vectors input atomic
907  xc hse03
908end
909task tddft energy
910
911dft
912  direct
913  vectors input atomic
914  xc cam-s12g
915end
916task tddft energy
917
918dft
919  direct
920  vectors input atomic
921  xc cam-s12h
922end
923task tddft energy
924
925set dft:cam_exch F
926set dft:direct   F
927unset int:cando_txs
928================================================================================
929
930
931
932
933
934
935              Northwest Computational Chemistry Package (NWChem) 6.3
936              ------------------------------------------------------
937
938
939                    Environmental Molecular Sciences Laboratory
940                       Pacific Northwest National Laboratory
941                                Richland, WA 99352
942
943                              Copyright (c) 1994-2013
944                       Pacific Northwest National Laboratory
945                            Battelle Memorial Institute
946
947             NWChem is an open-source computational chemistry package
948                        distributed under the terms of the
949                      Educational Community License (ECL) 2.0
950             A copy of the license is included with this distribution
951                              in the LICENSE.TXT file
952
953                                  ACKNOWLEDGMENT
954                                  --------------
955
956            This software and its documentation were developed at the
957            EMSL at Pacific Northwest National Laboratory, a multiprogram
958            national laboratory, operated for the U.S. Department of Energy
959            by Battelle under Contract Number DE-AC05-76RL01830. Support
960            for this work was provided by the Department of Energy Office
961            of Biological and Environmental Research, Office of Basic
962            Energy Sciences, and the Office of Advanced Scientific Computing.
963
964
965           Job information
966           ---------------
967
968    hostname        = arcen
969    program         = /home/d3y133/nwchem-dev/nwchem-ref/QA/../bin/LINUX64/nwchem
970    date            = Wed Mar 26 10:21:31 2014
971
972    compiled        = Tue_Mar_25_18:03:27_2014
973    source          = /home/d3y133/nwchem-dev/nwchem-ref
974    nwchem branch   = Development
975    nwchem revision = 25114
976    ga revision     = 10388
977    input           = nwxc_tddft_1ne.nw
978    prefix          = nwxc_dat.
979    data base       = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.db
980    status          = startup
981    nproc           =        1
982    time left       =     -1s
983
984
985
986           Memory information
987           ------------------
988
989    heap     =   13107201 doubles =    100.0 Mbytes
990    stack    =   13107201 doubles =    100.0 Mbytes
991    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
992    total    =   52428802 doubles =    400.0 Mbytes
993    verify   = yes
994    hardfail = no
995
996
997           Directory information
998           ---------------------
999
1000  0 permanent = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir
1001  0 scratch   = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir
1002
1003
1004
1005
1006                                NWChem Input Module
1007                                -------------------
1008
1009
1010
1011 Scaling coordinates for geometry "geometry" by  1.889725989
1012 (inverse scale =  0.529177249)
1013
1014 Turning off AUTOSYM since
1015 SYMMETRY directive was detected!
1016
1017
1018          ------
1019          auto-z
1020          ------
1021     1 autoz failed with cvr_scaling = 1.2 changing to 1.3
1022     2 autoz failed with cvr_scaling = 1.3 changing to 1.4
1023     3 autoz failed with cvr_scaling = 1.4 changing to 1.5
1024     4 autoz failed with cvr_scaling = 1.5 changing to 1.6
1025     5 autoz failed with cvr_scaling = 1.6 changing to 1.7
1026
1027 AUTOZ failed to generate good internal coordinates.
1028 Cartesian coordinates will be used in optimizations.
1029
1030
1031
1032                             Geometry "geometry" -> ""
1033                             -------------------------
1034
1035 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
1036
1037  No.       Tag          Charge          X              Y              Z
1038 ---- ---------------- ---------- -------------- -------------- --------------
1039    1 bq                   0.0100     0.00000000     0.00000000    10.00000000
1040    2 bq                   0.0100     0.00000000     0.00000000   -10.00000000
1041    3 bq                  -0.0100     0.00000000    10.00000000     0.00000000
1042    4 bq                  -0.0100     0.00000000   -10.00000000     0.00000000
1043    5 Ne                  10.0000     0.00000000     0.00000000     0.00000000
1044
1045      Atomic Mass
1046      -----------
1047
1048      Ne                19.992440
1049
1050
1051 Effective nuclear repulsion energy (a.u.)       0.0000000000
1052
1053            Nuclear Dipole moment (a.u.)
1054            ----------------------------
1055        X                 Y               Z
1056 ---------------- ---------------- ----------------
1057     0.0000000000     0.0000000000     0.0000000000
1058
1059      Symmetry information
1060      --------------------
1061
1062 Group name             D2h
1063 Group number             26
1064 Group order               8
1065 No. of unique centers     3
1066
1067      Symmetry unique atoms
1068
1069     1    3    5
1070
1071
1072            XYZ format geometry
1073            -------------------
1074     5
1075 geometry
1076 bq                    0.00000000     0.00000000    10.00000000
1077 bq                    0.00000000     0.00000000   -10.00000000
1078 bq                    0.00000000    10.00000000     0.00000000
1079 bq                    0.00000000   -10.00000000     0.00000000
1080 Ne                    0.00000000     0.00000000     0.00000000
1081
1082  library name resolved from: environment
1083  library file name is: </home/d3y133/nwchem-dev/nwchem-ref/QA/../src/basis/libraries/>
1084
1085                      Basis "ao basis" -> "" (cartesian)
1086                      -----
1087  Ne (Neon)
1088  ---------
1089            Exponent  Coefficients
1090       -------------- ---------------------------------------------------------
1091  1 S  7.88382610E+03  0.002038
1092  1 S  1.18440550E+03  0.015547
1093  1 S  2.69673090E+02  0.075964
1094  1 S  7.59416520E+01  0.251103
1095  1 S  2.43210950E+01  0.480477
1096  1 S  8.18325590E+00  0.325114
1097
1098  2 S  1.74495240E+01 -0.079010
1099  2 S  1.55163160E+00  0.567627
1100
1101  3 S  4.47698500E-01  1.000000
1102
1103  4 P  5.29038080E+01  0.018791
1104  4 P  1.21233610E+01  0.115761
1105  4 P  3.58592250E+00  0.334263
1106  4 P  1.09216340E+00  0.477804
1107
1108  5 P  2.99441900E-01  1.000000
1109
1110  6 D  1.20000000E+00  1.000000
1111
1112
1113
1114 Summary of "ao basis" -> "" (cartesian)
1115 ------------------------------------------------------------------------------
1116       Tag                 Description            Shells   Functions and Types
1117 ---------------- ------------------------------  ------  ---------------------
1118 Ne                      user specified              6       15   3s2p1d
1119
1120
1121
1122                                 NWChem DFT Module
1123                                 -----------------
1124
1125
1126
1127
1128 Summary of "ao basis" -> "ao basis" (cartesian)
1129 ------------------------------------------------------------------------------
1130       Tag                 Description            Shells   Functions and Types
1131 ---------------- ------------------------------  ------  ---------------------
1132 Ne                      user specified              6       15   3s2p1d
1133
1134
1135      Symmetry analysis of basis
1136      --------------------------
1137
1138        ag          6
1139        au          0
1140        b1g         1
1141        b1u         2
1142        b2g         1
1143        b2u         2
1144        b3g         1
1145        b3u         2
1146
1147  Caching 1-el integrals
1148
1149            General Information
1150            -------------------
1151          SCF calculation type: DFT
1152          Wavefunction type:  closed shell.
1153          No. of atoms     :     5
1154          No. of electrons :    10
1155           Alpha electrons :     5
1156            Beta electrons :     5
1157          Charge           :     0
1158          Spin multiplicity:     1
1159          Use of symmetry is: off; symmetry adaption is: on
1160          Maximum number of iterations:  30
1161          AO basis - number of functions:    15
1162                     number of shells:     6
1163          Convergence on energy requested: 1.00D-06
1164          Convergence on density requested: 1.00D-05
1165          Convergence on gradient requested: 5.00D-04
1166
1167              XC Information
1168              --------------
1169                        Slater Exchange Functional  1.000 local
1170
1171             Grid Information
1172             ----------------
1173          Grid used for XC integration:  medium
1174          Radial quadrature: Mura-Knowles
1175          Angular quadrature: Lebedev.
1176          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
1177          ---              ---------- --------- --------- ---------
1178          bq                  0.00        0           0.0         0
1179          Ne                  0.50       49           3.0       434
1180          Grid pruning is: on
1181          Number of quadrature shells:    49
1182          Spatial weights used:  Erf1
1183
1184          Convergence Information
1185          -----------------------
1186          Convergence aids based upon iterative change in
1187          total energy or number of iterations.
1188          Levelshifting, if invoked, occurs when the
1189          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
1190          DIIS, if invoked, will attempt to extrapolate
1191          using up to (NFOCK): 10 stored Fock matrices.
1192
1193                    Damping( 0%)  Levelshifting(0.5)       DIIS
1194                  --------------- ------------------- ---------------
1195          dE  on:    start            ASAP                start
1196          dE off:    2 iters         30 iters            30 iters
1197
1198
1199      Screening Tolerance Information
1200      -------------------------------
1201          Density screening/tol_rho: 1.00D-10
1202          AO Gaussian exp screening on grid/accAOfunc:  14
1203          CD Gaussian exp screening on grid/accCDfunc:  20
1204          XC Gaussian exp screening on grid/accXCfunc:  20
1205          Schwarz screening/accCoul: 1.00D-08
1206
1207
1208      Superposition of Atomic Density Guess
1209      -------------------------------------
1210
1211 Sum of atomic energies:        -128.50462544
1212
1213      Non-variational initial energy
1214      ------------------------------
1215
1216 Total energy =    -128.504625
1217 1-e energy   =    -182.542959
1218 2-e energy   =      54.038334
1219 HOMO         =      -0.852608
1220 LUMO         =       1.078252
1221
1222
1223      Symmetry analysis of molecular orbitals - initial
1224      -------------------------------------------------
1225
1226  Numbering of irreducible representations:
1227
1228     1 ag          2 au          3 b1g         4 b1u         5 b2g
1229     6 b2u         7 b3g         8 b3u
1230
1231  Orbital symmetries:
1232
1233     1 ag          2 ag          3 b1u         4 b3u         5 b2u
1234     6 b1u         7 b3u         8 b2u         9 ag         10 ag
1235    11 b2g        12 b3g        13 b1g        14 ag         15 ag
1236
1237   Time after variat. SCF:      0.1
1238   Time prior to 1st pass:      0.1
1239
1240 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct =  0.0% #cached =100.0%
1241
1242
1243 Integral file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0
1244 Record size in doubles =    65536    No. of integs per rec  =    43688
1245 Max. records in memory =        2    Max. records in file   = ********
1246 No. of bits per label  =        8    No. of bits per value  =       64
1247
1248
1249 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
1250 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
1251 Max. records in memory =      9        Max. recs in file   = *********
1252
1253
1254           Memory utilization after 1st SCF pass:
1255           Heap Space remaining (MW):       12.86            12864077
1256          Stack Space remaining (MW):       13.11            13106992
1257
1258   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
1259 ---------------- ----- ----------------- --------- --------- ---------  ------
1260 d= 0,ls=0.0,diis     1   -127.4544920845 -1.27D+02  1.43D-02  3.05D-01     0.1
1261 d= 0,ls=0.0,diis     2   -127.4540880406  4.04D-04  1.16D-02  8.17D-02     0.1
1262 d= 0,ls=0.0,diis     3   -127.4572914885 -3.20D-03  4.68D-03  3.47D-02     0.2
1263 d= 0,ls=0.0,diis     4   -127.4597877652 -2.50D-03  1.84D-05  7.86D-07     0.2
1264 d= 0,ls=0.0,diis     5   -127.4597878160 -5.08D-08  1.83D-06  5.84D-09     0.2
1265
1266
1267         Total DFT energy =     -127.459787815995
1268      One electron energy =     -182.070773671045
1269           Coulomb energy =       65.552509362751
1270    Exchange-Corr. energy =      -10.941523507702
1271 Nuclear repulsion energy =        0.000000000000
1272
1273 Numeric. integr. density =        9.999999342628
1274
1275     Total iterative time =      0.1s
1276
1277
1278
1279                  Occupations of the irreducible representations
1280                  ----------------------------------------------
1281
1282                     irrep           alpha         beta
1283                     --------     --------     --------
1284                     ag                2.0          2.0
1285                     au                0.0          0.0
1286                     b1g               0.0          0.0
1287                     b1u               1.0          1.0
1288                     b2g               0.0          0.0
1289                     b2u               1.0          1.0
1290                     b3g               0.0          0.0
1291                     b3u               1.0          1.0
1292
1293
1294                       DFT Final Molecular Orbital Analysis
1295                       ------------------------------------
1296
1297 Vector    1  Occ=2.000000D+00  E=-3.022863D+01  Symmetry=ag
1298              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.6D-03
1299   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1300  ----- ------------  ---------------      ----- ------------  ---------------
1301     1      0.997609  5 Ne s
1302
1303 Vector    2  Occ=2.000000D+00  E=-1.253941D+00  Symmetry=ag
1304              MO Center=  7.5D-16,  4.1D-10,  7.0D-16, r^2= 2.8D-01
1305   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1306  ----- ------------  ---------------      ----- ------------  ---------------
1307     2      0.556074  5 Ne s                  3      0.536644  5 Ne s
1308     1     -0.260439  5 Ne s
1309
1310 Vector    3  Occ=2.000000D+00  E=-4.315208D-01  Symmetry=b1u
1311              MO Center=  1.9D-33, -1.8D-32, -7.4D-16, r^2= 3.6D-01
1312   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1313  ----- ------------  ---------------      ----- ------------  ---------------
1314     6      0.798664  5 Ne pz                 9      0.338115  5 Ne pz
1315
1316 Vector    4  Occ=2.000000D+00  E=-4.315185D-01  Symmetry=b3u
1317              MO Center= -8.1D-16, -6.7D-11,  9.9D-17, r^2= 3.6D-01
1318   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1319  ----- ------------  ---------------      ----- ------------  ---------------
1320     4      0.798665  5 Ne px                 7      0.338112  5 Ne px
1321
1322 Vector    5  Occ=2.000000D+00  E=-4.315161D-01  Symmetry=b2u
1323              MO Center= -4.8D-22, -4.3D-10, -1.0D-26, r^2= 3.6D-01
1324   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1325  ----- ------------  ---------------      ----- ------------  ---------------
1326     5      0.798667  5 Ne py                 8      0.338110  5 Ne py
1327
1328 Vector    6  Occ=0.000000D+00  E= 8.147111D-01  Symmetry=b1u
1329              MO Center= -2.4D-17, -2.7D-10,  2.2D-15, r^2= 1.1D+00
1330   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1331  ----- ------------  ---------------      ----- ------------  ---------------
1332     9      1.073485  5 Ne pz                 6     -0.792986  5 Ne pz
1333
1334 Vector    7  Occ=0.000000D+00  E= 8.147183D-01  Symmetry=b3u
1335              MO Center=  2.0D-15, -2.7D-10, -9.0D-18, r^2= 1.1D+00
1336   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1337  ----- ------------  ---------------      ----- ------------  ---------------
1338     7      1.073485  5 Ne px                 4     -0.792985  5 Ne px
1339
1340 Vector    8  Occ=0.000000D+00  E= 8.147255D-01  Symmetry=b2u
1341              MO Center=  1.0D-21,  1.6D-11, -1.8D-21, r^2= 1.1D+00
1342   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1343  ----- ------------  ---------------      ----- ------------  ---------------
1344     8      1.073486  5 Ne py                 5     -0.792983  5 Ne py
1345
1346 Vector    9  Occ=0.000000D+00  E= 1.087708D+00  Symmetry=ag
1347              MO Center= -1.9D-15,  7.2D-26, -2.2D-15, r^2= 9.2D-01
1348   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1349  ----- ------------  ---------------      ----- ------------  ---------------
1350     3      2.618567  5 Ne s                  2     -1.482583  5 Ne s
1351    10     -0.546654  5 Ne dxx               13     -0.546655  5 Ne dyy
1352    15     -0.546653  5 Ne dzz
1353
1354 Vector   10  Occ=0.000000D+00  E= 2.650265D+00  Symmetry=ag
1355              MO Center= -4.7D-17, -1.2D-26,  1.4D-17, r^2= 4.1D-01
1356   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1357  ----- ------------  ---------------      ----- ------------  ---------------
1358    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
1359    13     -0.258818  5 Ne dyy
1360
1361 Vector   11  Occ=0.000000D+00  E= 2.650266D+00  Symmetry=b2g
1362              MO Center=  2.4D-17, -2.0D-26, -9.0D-17, r^2= 4.1D-01
1363   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1364  ----- ------------  ---------------      ----- ------------  ---------------
1365    12      1.732051  5 Ne dxz
1366
1367 Vector   12  Occ=0.000000D+00  E= 2.650268D+00  Symmetry=b3g
1368              MO Center= -8.5D-20,  2.7D-10, -2.6D-26, r^2= 4.1D-01
1369   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1370  ----- ------------  ---------------      ----- ------------  ---------------
1371    14      1.732051  5 Ne dyz
1372
1373 Vector   13  Occ=0.000000D+00  E= 2.650269D+00  Symmetry=b1g
1374              MO Center=  1.7D-26,  3.4D-10, -1.0D-19, r^2= 4.1D-01
1375   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1376  ----- ------------  ---------------      ----- ------------  ---------------
1377    11      1.732051  5 Ne dxy
1378
1379 Vector   14  Occ=0.000000D+00  E= 2.650270D+00  Symmetry=ag
1380              MO Center= -5.9D-17, -1.3D-25, -1.3D-17, r^2= 4.1D-01
1381   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1382  ----- ------------  ---------------      ----- ------------  ---------------
1383    13      0.965925  5 Ne dyy               10     -0.707108  5 Ne dxx
1384    15     -0.258820  5 Ne dzz
1385
1386 Vector   15  Occ=0.000000D+00  E= 4.806081D+00  Symmetry=ag
1387              MO Center=  4.8D-17, -1.3D-26,  2.0D-17, r^2= 5.6D-01
1388   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1389  ----- ------------  ---------------      ----- ------------  ---------------
1390     3      2.651570  5 Ne s                 10     -1.416252  5 Ne dxx
1391    13     -1.416252  5 Ne dyy               15     -1.416251  5 Ne dzz
1392     1     -0.442698  5 Ne s                  2      0.394288  5 Ne s
1393
1394
1395 center of mass
1396 --------------
1397 x =   0.00000000 y =   0.00000000 z =   0.00000000
1398
1399 moments of inertia (a.u.)
1400 ------------------
1401           0.000000000000           0.000000000000           0.000000000000
1402           0.000000000000           0.000000000000           0.000000000000
1403           0.000000000000           0.000000000000           0.000000000000
1404
1405     Multipole analysis of the density
1406     ---------------------------------
1407
1408     L   x y z        total         alpha         beta         nuclear
1409     -   - - -        -----         -----         ----         -------
1410     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
1411
1412     1   1 0 0      0.000000      0.000000      0.000000      0.000000
1413     1   0 1 0      0.000000      0.000000      0.000000      0.000000
1414     1   0 0 1      0.000000      0.000000      0.000000      0.000000
1415
1416     2   2 0 0     -3.253868     -1.626934     -1.626934      0.000000
1417     2   1 1 0      0.000000      0.000000      0.000000      0.000000
1418     2   1 0 1      0.000000      0.000000      0.000000      0.000000
1419     2   0 2 0     -3.253862     -1.626931     -1.626931      0.000000
1420     2   0 1 1      0.000000      0.000000      0.000000      0.000000
1421     2   0 0 2     -3.253874     -1.626937     -1.626937      0.000000
1422
1423
1424 Parallel integral file used       1 records with       0 large values
1425
1426                                NWChem TDDFT Module
1427                                -------------------
1428
1429
1430            General Information
1431            -------------------
1432           No. of orbitals :    30
1433            Alpha orbitals :    15
1434             Beta orbitals :    15
1435        Alpha frozen cores :     0
1436         Beta frozen cores :     0
1437     Alpha frozen virtuals :     0
1438      Beta frozen virtuals :     0
1439         Spin multiplicity :     1
1440    Number of AO functions :    15
1441        Use of symmetry is : off
1442      Symmetry adaption is : on
1443         Schwarz screening : 0.10D-07
1444
1445              XC Information
1446              --------------
1447                 Slater Exchange Functional   1.00 local
1448
1449             TDDFT Information
1450             -----------------
1451          Calculation type : Tamm-Dancoff TDDFT
1452         Wavefunction type : Restricted singlets & triplets
1453          No. of electrons :    10
1454           Alpha electrons :     5
1455            Beta electrons :     5
1456              No. of roots :     1
1457          Max subspacesize :  4200
1458            Max iterations :   100
1459               Target root :     1
1460           Target symmetry : none
1461      Symmetry restriction : off
1462                 Algorithm : Optimal
1463        Davidson threshold : 0.10D-03
1464
1465            Memory Information
1466            ------------------
1467          Available GA space size is          26214175 doubles
1468          Available MA space size is          26213013 doubles
1469          Length of a trial vector is           50
1470          Algorithm : Incore multiple tensor contraction
1471          Estimated peak GA usage is            632525 doubles
1472          Estimated peak MA usage is               600 doubles
1473
1474    1 smallest eigenvalue differences (eV)
1475--------------------------------------------------------
1476  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
1477--------------------------------------------------------
1478    1    1    5    6 b3g      -0.432     0.815    33.912
1479--------------------------------------------------------
1480
1481  Entering Davidson iterations
1482  Restricted singlet excited states
1483
1484  Iter   NTrls   NConv    DeltaV     DeltaE      Time
1485  ----  ------  ------  ---------  ---------  ---------
1486    1      1       0     0.18E-01   0.10+100        0.0
1487    2      2       0     0.11E-01   0.98E-02        0.0
1488    3      3       1     0.19E-04   0.43E-04        0.0
1489  ----  ------  ------  ---------  ---------  ---------
1490  Convergence criterion met
1491
1492  Ground state ag       -127.459787815995 a.u.
1493
1494  ----------------------------------------------------------------------------
1495  Root   1 singlet b3g            1.246236738 a.u.               33.9118 eV
1496  ----------------------------------------------------------------------------
1497     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
1498     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
1499     Transition Moments   YY  0.00000  YZ -0.00029  ZZ  0.00000
1500     Dipole Oscillator Strength                         0.00000
1501
1502     Occ.    3  b1u ---  Virt.    8  b2u   -0.70676
1503     Occ.    5  b2u ---  Virt.    6  b1u    0.70745
1504
1505              Target root =      1
1506          Target symmetry = none
1507      Ground state energy =   -127.459787815995
1508        Excitation energy =      1.246236737721
1509     Excited state energy =   -126.213551078275
1510
1511
1512    1 smallest eigenvalue differences (eV)
1513--------------------------------------------------------
1514  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
1515--------------------------------------------------------
1516    1    1    5    6 b3g      -0.432     0.815    33.912
1517--------------------------------------------------------
1518
1519  Entering Davidson iterations
1520  Restricted triplet excited states
1521
1522  Iter   NTrls   NConv    DeltaV     DeltaE      Time
1523  ----  ------  ------  ---------  ---------  ---------
1524    1      1       0     0.25E-01   0.10+100        0.0
1525    2      2       0     0.49E-02   0.24E-01        0.0
1526    3      3       1     0.39E-04   0.78E-05        0.0
1527  ----  ------  ------  ---------  ---------  ---------
1528  Convergence criterion met
1529
1530  Ground state ag       -127.459787815995 a.u.
1531
1532  ----------------------------------------------------------------------------
1533  Root   1 triplet b3g            1.198583920 a.u.               32.6151 eV
1534  ----------------------------------------------------------------------------
1535     Transition Moments                    Spin forbidden
1536     Oscillator Strength                   Spin forbidden
1537
1538     Occ.    3  b1u ---  Virt.    8  b2u   -0.70696
1539     Occ.    5  b2u ---  Virt.    6  b1u   -0.70724
1540
1541              Target root =      1
1542          Target symmetry = none
1543      Ground state energy =   -127.459787815995
1544        Excitation energy =      1.198583919951
1545     Excited state energy =   -126.261203896044
1546
1547
1548 Task  times  cpu:        0.5s     wall:        0.5s
1549
1550
1551                                NWChem Input Module
1552                                -------------------
1553
1554
1555
1556                                 NWChem DFT Module
1557                                 -----------------
1558
1559
1560
1561
1562 Summary of "ao basis" -> "ao basis" (cartesian)
1563 ------------------------------------------------------------------------------
1564       Tag                 Description            Shells   Functions and Types
1565 ---------------- ------------------------------  ------  ---------------------
1566 Ne                      user specified              6       15   3s2p1d
1567
1568
1569      Symmetry analysis of basis
1570      --------------------------
1571
1572        ag          6
1573        au          0
1574        b1g         1
1575        b1u         2
1576        b2g         1
1577        b2u         2
1578        b3g         1
1579        b3u         2
1580
1581  Caching 1-el integrals
1582
1583            General Information
1584            -------------------
1585          SCF calculation type: DFT
1586          Wavefunction type:  closed shell.
1587          No. of atoms     :     5
1588          No. of electrons :    10
1589           Alpha electrons :     5
1590            Beta electrons :     5
1591          Charge           :     0
1592          Spin multiplicity:     1
1593          Use of symmetry is: off; symmetry adaption is: on
1594          Maximum number of iterations:  30
1595          AO basis - number of functions:    15
1596                     number of shells:     6
1597          Convergence on energy requested: 1.00D-06
1598          Convergence on density requested: 1.00D-05
1599          Convergence on gradient requested: 5.00D-04
1600
1601              XC Information
1602              --------------
1603                    Becke 1988 Exchange Functional  1.000
1604
1605             Grid Information
1606             ----------------
1607          Grid used for XC integration:  medium
1608          Radial quadrature: Mura-Knowles
1609          Angular quadrature: Lebedev.
1610          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
1611          ---              ---------- --------- --------- ---------
1612          bq                  0.00        0           0.0         0
1613          Ne                  0.50       49           3.0       434
1614          Grid pruning is: on
1615          Number of quadrature shells:    49
1616          Spatial weights used:  Erf1
1617
1618          Convergence Information
1619          -----------------------
1620          Convergence aids based upon iterative change in
1621          total energy or number of iterations.
1622          Levelshifting, if invoked, occurs when the
1623          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
1624          DIIS, if invoked, will attempt to extrapolate
1625          using up to (NFOCK): 10 stored Fock matrices.
1626
1627                    Damping( 0%)  Levelshifting(0.5)       DIIS
1628                  --------------- ------------------- ---------------
1629          dE  on:    start            ASAP                start
1630          dE off:    2 iters         30 iters            30 iters
1631
1632
1633      Screening Tolerance Information
1634      -------------------------------
1635          Density screening/tol_rho: 1.00D-10
1636          AO Gaussian exp screening on grid/accAOfunc:  14
1637          CD Gaussian exp screening on grid/accCDfunc:  20
1638          XC Gaussian exp screening on grid/accXCfunc:  20
1639          Schwarz screening/accCoul: 1.00D-08
1640
1641
1642      Superposition of Atomic Density Guess
1643      -------------------------------------
1644
1645 Sum of atomic energies:        -128.50462544
1646
1647      Non-variational initial energy
1648      ------------------------------
1649
1650 Total energy =    -128.504625
1651 1-e energy   =    -182.542959
1652 2-e energy   =      54.038334
1653 HOMO         =      -0.852608
1654 LUMO         =       1.078252
1655
1656
1657      Symmetry analysis of molecular orbitals - initial
1658      -------------------------------------------------
1659
1660  Numbering of irreducible representations:
1661
1662     1 ag          2 au          3 b1g         4 b1u         5 b2g
1663     6 b2u         7 b3g         8 b3u
1664
1665  Orbital symmetries:
1666
1667     1 ag          2 ag          3 b1u         4 b3u         5 b2u
1668     6 b1u         7 b3u         8 b2u         9 ag         10 ag
1669    11 b2g        12 b3g        13 b1g        14 ag         15 ag
1670
1671   Time after variat. SCF:      0.5
1672   Time prior to 1st pass:      0.5
1673
1674 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct =  0.0% #cached =100.0%
1675
1676
1677 Integral file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0
1678 Record size in doubles =    65536    No. of integs per rec  =    43688
1679 Max. records in memory =        2    Max. records in file   = ********
1680 No. of bits per label  =        8    No. of bits per value  =       64
1681
1682
1683 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
1684 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
1685 Max. records in memory =      9        Max. recs in file   = *********
1686
1687
1688           Memory utilization after 1st SCF pass:
1689           Heap Space remaining (MW):       12.86            12864077
1690          Stack Space remaining (MW):       13.11            13106992
1691
1692   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
1693 ---------------- ----- ----------------- --------- --------- ---------  ------
1694 d= 0,ls=0.0,diis     1   -128.5544139808 -1.29D+02  1.02D-02  8.99D-02     0.6
1695 d= 0,ls=0.0,diis     2   -128.5545494993 -1.36D-04  6.60D-03  2.71D-02     0.7
1696 d= 0,ls=0.0,diis     3   -128.5557224955 -1.17D-03  2.55D-03  1.03D-02     0.7
1697 d= 0,ls=0.0,diis     4   -128.5564640000 -7.42D-04  7.10D-06  1.00D-07     0.7
1698 d= 0,ls=0.0,diis     5   -128.5564640068 -6.75D-09  3.24D-07  1.68D-10     0.8
1699
1700
1701         Total DFT energy =     -128.556464006754
1702      One electron energy =     -182.269022431329
1703           Coulomb energy =       65.783675024161
1704    Exchange-Corr. energy =      -12.071116599585
1705 Nuclear repulsion energy =        0.000000000000
1706
1707 Numeric. integr. density =        9.999999357637
1708
1709     Total iterative time =      0.2s
1710
1711
1712
1713                  Occupations of the irreducible representations
1714                  ----------------------------------------------
1715
1716                     irrep           alpha         beta
1717                     --------     --------     --------
1718                     ag                2.0          2.0
1719                     au                0.0          0.0
1720                     b1g               0.0          0.0
1721                     b1u               1.0          1.0
1722                     b2g               0.0          0.0
1723                     b2u               1.0          1.0
1724                     b3g               0.0          0.0
1725                     b3u               1.0          1.0
1726
1727
1728                       DFT Final Molecular Orbital Analysis
1729                       ------------------------------------
1730
1731 Vector    1  Occ=2.000000D+00  E=-3.049530D+01  Symmetry=ag
1732              MO Center= -1.2D-19,  1.5D-12, -1.7D-19, r^2= 9.5D-03
1733   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1734  ----- ------------  ---------------      ----- ------------  ---------------
1735     1      0.999152  5 Ne s
1736
1737 Vector    2  Occ=2.000000D+00  E=-1.280574D+00  Symmetry=ag
1738              MO Center=  7.9D-17,  1.1D-09, -1.5D-17, r^2= 2.8D-01
1739   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1740  ----- ------------  ---------------      ----- ------------  ---------------
1741     2      0.564402  5 Ne s                  3      0.532798  5 Ne s
1742     1     -0.259925  5 Ne s
1743
1744 Vector    3  Occ=2.000000D+00  E=-4.433960D-01  Symmetry=b1u
1745              MO Center= -2.3D-34,  7.5D-33,  1.8D-17, r^2= 3.6D-01
1746   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1747  ----- ------------  ---------------      ----- ------------  ---------------
1748     6      0.801558  5 Ne pz                 9      0.334188  5 Ne pz
1749
1750 Vector    4  Occ=2.000000D+00  E=-4.433937D-01  Symmetry=b3u
1751              MO Center= -8.3D-17, -8.0D-10, -2.1D-17, r^2= 3.6D-01
1752   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1753  ----- ------------  ---------------      ----- ------------  ---------------
1754     4      0.801559  5 Ne px                 7      0.334185  5 Ne px
1755
1756 Vector    5  Occ=2.000000D+00  E=-4.433914D-01  Symmetry=b2u
1757              MO Center=  1.5D-20, -1.2D-09, -4.9D-25, r^2= 3.6D-01
1758   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1759  ----- ------------  ---------------      ----- ------------  ---------------
1760     5      0.801561  5 Ne py                 8      0.334183  5 Ne py
1761
1762 Vector    6  Occ=0.000000D+00  E= 8.072995D-01  Symmetry=b1u
1763              MO Center= -1.7D-33, -2.0D-33, -3.7D-18, r^2= 1.1D+00
1764   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1765  ----- ------------  ---------------      ----- ------------  ---------------
1766     9      1.074714  5 Ne pz                 6     -0.790061  5 Ne pz
1767
1768 Vector    7  Occ=0.000000D+00  E= 8.073067D-01  Symmetry=b3u
1769              MO Center=  9.9D-18,  7.1D-26,  1.7D-33, r^2= 1.1D+00
1770   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1771  ----- ------------  ---------------      ----- ------------  ---------------
1772     7      1.074714  5 Ne px                 4     -0.790059  5 Ne px
1773
1774 Vector    8  Occ=0.000000D+00  E= 8.073139D-01  Symmetry=b2u
1775              MO Center= -2.2D-26,  2.8D-11,  1.5D-26, r^2= 1.1D+00
1776   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1777  ----- ------------  ---------------      ----- ------------  ---------------
1778     8      1.074715  5 Ne py                 5     -0.790057  5 Ne py
1779
1780 Vector    9  Occ=0.000000D+00  E= 1.079482D+00  Symmetry=ag
1781              MO Center= -6.8D-18,  3.8D-25, -1.9D-34, r^2= 9.2D-01
1782   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1783  ----- ------------  ---------------      ----- ------------  ---------------
1784     3      2.615515  5 Ne s                  2     -1.480753  5 Ne s
1785    10     -0.543666  5 Ne dxx               13     -0.543667  5 Ne dyy
1786    15     -0.543664  5 Ne dzz
1787
1788 Vector   10  Occ=0.000000D+00  E= 2.641978D+00  Symmetry=ag
1789              MO Center=  1.6D-17,  6.1D-26,  1.7D-33, r^2= 4.1D-01
1790   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1791  ----- ------------  ---------------      ----- ------------  ---------------
1792    15      0.965928  5 Ne dzz               10     -0.707102  5 Ne dxx
1793    13     -0.258823  5 Ne dyy
1794
1795 Vector   11  Occ=0.000000D+00  E= 2.641978D+00  Symmetry=b2g
1796              MO Center=  6.0D-28, -1.0D-27,  2.1D-17, r^2= 4.1D-01
1797   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1798  ----- ------------  ---------------      ----- ------------  ---------------
1799    12      1.732051  5 Ne dxz
1800
1801 Vector   12  Occ=0.000000D+00  E= 2.641980D+00  Symmetry=b3g
1802              MO Center= -2.0D-33, -3.5D-40,  7.2D-30, r^2= 4.1D-01
1803   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1804  ----- ------------  ---------------      ----- ------------  ---------------
1805    14      1.732051  5 Ne dyz
1806
1807 Vector   13  Occ=0.000000D+00  E= 2.641982D+00  Symmetry=b1g
1808              MO Center=  6.2D-25,  8.0D-10,  3.9D-20, r^2= 4.1D-01
1809   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1810  ----- ------------  ---------------      ----- ------------  ---------------
1811    11      1.732051  5 Ne dxy
1812
1813 Vector   14  Occ=0.000000D+00  E= 2.641982D+00  Symmetry=ag
1814              MO Center= -1.6D-17, -5.2D-26,  6.9D-28, r^2= 4.1D-01
1815   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1816  ----- ------------  ---------------      ----- ------------  ---------------
1817    13      0.965923  5 Ne dyy               10     -0.707112  5 Ne dxx
1818    15     -0.258815  5 Ne dzz
1819
1820 Vector   15  Occ=0.000000D+00  E= 4.777062D+00  Symmetry=ag
1821              MO Center=  2.2D-20,  6.7D-27, -2.8D-33, r^2= 5.6D-01
1822   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1823  ----- ------------  ---------------      ----- ------------  ---------------
1824     3      2.655347  5 Ne s                 10     -1.417399  5 Ne dxx
1825    13     -1.417399  5 Ne dyy               15     -1.417398  5 Ne dzz
1826     1     -0.439528  5 Ne s                  2      0.389365  5 Ne s
1827
1828
1829 center of mass
1830 --------------
1831 x =   0.00000000 y =   0.00000000 z =   0.00000000
1832
1833 moments of inertia (a.u.)
1834 ------------------
1835           0.000000000000           0.000000000000           0.000000000000
1836           0.000000000000           0.000000000000           0.000000000000
1837           0.000000000000           0.000000000000           0.000000000000
1838
1839     Multipole analysis of the density
1840     ---------------------------------
1841
1842     L   x y z        total         alpha         beta         nuclear
1843     -   - - -        -----         -----         ----         -------
1844     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
1845
1846     1   1 0 0      0.000000      0.000000      0.000000      0.000000
1847     1   0 1 0      0.000000      0.000000      0.000000      0.000000
1848     1   0 0 1      0.000000      0.000000      0.000000      0.000000
1849
1850     2   2 0 0     -3.225383     -1.612692     -1.612692      0.000000
1851     2   1 1 0      0.000000      0.000000      0.000000      0.000000
1852     2   1 0 1      0.000000      0.000000      0.000000      0.000000
1853     2   0 2 0     -3.225378     -1.612689     -1.612689      0.000000
1854     2   0 1 1      0.000000      0.000000      0.000000      0.000000
1855     2   0 0 2     -3.225389     -1.612695     -1.612695      0.000000
1856
1857
1858 Parallel integral file used       1 records with       0 large values
1859
1860                                NWChem TDDFT Module
1861                                -------------------
1862
1863
1864            General Information
1865            -------------------
1866           No. of orbitals :    30
1867            Alpha orbitals :    15
1868             Beta orbitals :    15
1869        Alpha frozen cores :     0
1870         Beta frozen cores :     0
1871     Alpha frozen virtuals :     0
1872      Beta frozen virtuals :     0
1873         Spin multiplicity :     1
1874    Number of AO functions :    15
1875        Use of symmetry is : off
1876      Symmetry adaption is : on
1877         Schwarz screening : 0.10D-07
1878
1879              XC Information
1880              --------------
1881             Becke 1988 Exchange Functional   1.00
1882
1883             TDDFT Information
1884             -----------------
1885          Calculation type : Tamm-Dancoff TDDFT
1886         Wavefunction type : Restricted singlets & triplets
1887          No. of electrons :    10
1888           Alpha electrons :     5
1889            Beta electrons :     5
1890              No. of roots :     1
1891          Max subspacesize :  4200
1892            Max iterations :   100
1893               Target root :     1
1894           Target symmetry : none
1895      Symmetry restriction : off
1896                 Algorithm : Optimal
1897        Davidson threshold : 0.10D-03
1898
1899            Memory Information
1900            ------------------
1901          Available GA space size is          26214175 doubles
1902          Available MA space size is          26213013 doubles
1903          Length of a trial vector is           50
1904          Algorithm : Incore multiple tensor contraction
1905          Estimated peak GA usage is            632525 doubles
1906          Estimated peak MA usage is               600 doubles
1907
1908    1 smallest eigenvalue differences (eV)
1909--------------------------------------------------------
1910  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
1911--------------------------------------------------------
1912    1    1    5    6 b3g      -0.443     0.807    34.033
1913--------------------------------------------------------
1914
1915  Entering Davidson iterations
1916  Restricted singlet excited states
1917
1918  Iter   NTrls   NConv    DeltaV     DeltaE      Time
1919  ----  ------  ------  ---------  ---------  ---------
1920    1      1       0     0.14E-01   0.10+100        0.1
1921    2      2       0     0.96E-02   0.24E-02        0.1
1922    3      3       1     0.70E-06   0.33E-04        0.1
1923  ----  ------  ------  ---------  ---------  ---------
1924  Convergence criterion met
1925
1926  Ground state ag       -128.556464006754 a.u.
1927
1928  ----------------------------------------------------------------------------
1929  Root   1 singlet b3g            1.250700434 a.u.               34.0333 eV
1930  ----------------------------------------------------------------------------
1931     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
1932     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
1933     Transition Moments   YY  0.00000  YZ -0.00118  ZZ  0.00000
1934     Dipole Oscillator Strength                         0.00000
1935
1936     Occ.    3  b1u ---  Virt.    8  b2u   -0.70572
1937     Occ.    5  b2u ---  Virt.    6  b1u    0.70849
1938
1939              Target root =      1
1940          Target symmetry = none
1941      Ground state energy =   -128.556464006754
1942        Excitation energy =      1.250700434006
1943     Excited state energy =   -127.305763572748
1944
1945
1946    1 smallest eigenvalue differences (eV)
1947--------------------------------------------------------
1948  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
1949--------------------------------------------------------
1950    1    1    5    6 b3g      -0.443     0.807    34.033
1951--------------------------------------------------------
1952
1953  Entering Davidson iterations
1954  Restricted triplet excited states
1955
1956  Iter   NTrls   NConv    DeltaV     DeltaE      Time
1957  ----  ------  ------  ---------  ---------  ---------
1958    1      1       0     0.32E-01   0.10+100        0.1
1959    2      2       0     0.62E-02   0.31E-01        0.1
1960    3      3       1     0.69E-04   0.12E-04        0.1
1961  ----  ------  ------  ---------  ---------  ---------
1962  Convergence criterion met
1963
1964  Ground state ag       -128.556464006754 a.u.
1965
1966  ----------------------------------------------------------------------------
1967  Root   1 triplet b3g            1.188780836 a.u.               32.3484 eV
1968  ----------------------------------------------------------------------------
1969     Transition Moments                    Spin forbidden
1970     Oscillator Strength                   Spin forbidden
1971
1972     Occ.    3  b1u ---  Virt.    8  b2u   -0.70699
1973     Occ.    5  b2u ---  Virt.    6  b1u   -0.70721
1974
1975              Target root =      1
1976          Target symmetry = none
1977      Ground state energy =   -128.556464006754
1978        Excitation energy =      1.188780836305
1979     Excited state energy =   -127.367683170449
1980
1981
1982 Task  times  cpu:        0.7s     wall:        0.7s
1983
1984
1985                                NWChem Input Module
1986                                -------------------
1987
1988
1989
1990                                 NWChem DFT Module
1991                                 -----------------
1992
1993
1994
1995
1996 Summary of "ao basis" -> "ao basis" (cartesian)
1997 ------------------------------------------------------------------------------
1998       Tag                 Description            Shells   Functions and Types
1999 ---------------- ------------------------------  ------  ---------------------
2000 Ne                      user specified              6       15   3s2p1d
2001
2002
2003      Symmetry analysis of basis
2004      --------------------------
2005
2006        ag          6
2007        au          0
2008        b1g         1
2009        b1u         2
2010        b2g         1
2011        b2u         2
2012        b3g         1
2013        b3u         2
2014
2015  Caching 1-el integrals
2016
2017            General Information
2018            -------------------
2019          SCF calculation type: DFT
2020          Wavefunction type:  closed shell.
2021          No. of atoms     :     5
2022          No. of electrons :    10
2023           Alpha electrons :     5
2024            Beta electrons :     5
2025          Charge           :     0
2026          Spin multiplicity:     1
2027          Use of symmetry is: off; symmetry adaption is: on
2028          Maximum number of iterations:  30
2029          AO basis - number of functions:    15
2030                     number of shells:     6
2031          Convergence on energy requested: 1.00D-06
2032          Convergence on density requested: 1.00D-05
2033          Convergence on gradient requested: 5.00D-04
2034
2035              XC Information
2036              --------------
2037                     Hartree-Fock (Exact) Exchange  0.194
2038                    Becke 1997 Exchange Functional  1.000
2039
2040             Grid Information
2041             ----------------
2042          Grid used for XC integration:  medium
2043          Radial quadrature: Mura-Knowles
2044          Angular quadrature: Lebedev.
2045          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
2046          ---              ---------- --------- --------- ---------
2047          bq                  0.00        0           0.0         0
2048          Ne                  0.50       49           3.0       434
2049          Grid pruning is: on
2050          Number of quadrature shells:    49
2051          Spatial weights used:  Erf1
2052
2053          Convergence Information
2054          -----------------------
2055          Convergence aids based upon iterative change in
2056          total energy or number of iterations.
2057          Levelshifting, if invoked, occurs when the
2058          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
2059          DIIS, if invoked, will attempt to extrapolate
2060          using up to (NFOCK): 10 stored Fock matrices.
2061
2062                    Damping( 0%)  Levelshifting(0.5)       DIIS
2063                  --------------- ------------------- ---------------
2064          dE  on:    start            ASAP                start
2065          dE off:    2 iters         30 iters            30 iters
2066
2067
2068      Screening Tolerance Information
2069      -------------------------------
2070          Density screening/tol_rho: 1.00D-10
2071          AO Gaussian exp screening on grid/accAOfunc:  14
2072          CD Gaussian exp screening on grid/accCDfunc:  20
2073          XC Gaussian exp screening on grid/accXCfunc:  20
2074          Schwarz screening/accCoul: 1.00D-08
2075
2076
2077      Superposition of Atomic Density Guess
2078      -------------------------------------
2079
2080 Sum of atomic energies:        -128.50462544
2081
2082      Non-variational initial energy
2083      ------------------------------
2084
2085 Total energy =    -128.504625
2086 1-e energy   =    -182.542959
2087 2-e energy   =      54.038334
2088 HOMO         =      -0.852608
2089 LUMO         =       1.078252
2090
2091
2092      Symmetry analysis of molecular orbitals - initial
2093      -------------------------------------------------
2094
2095  Numbering of irreducible representations:
2096
2097     1 ag          2 au          3 b1g         4 b1u         5 b2g
2098     6 b2u         7 b3g         8 b3u
2099
2100  Orbital symmetries:
2101
2102     1 ag          2 ag          3 b1u         4 b3u         5 b2u
2103     6 b1u         7 b3u         8 b2u         9 ag         10 ag
2104    11 b2g        12 b3g        13 b1g        14 ag         15 ag
2105
2106   Time after variat. SCF:      1.2
2107   Time prior to 1st pass:      1.2
2108
2109 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct =  0.0% #cached =100.0%
2110
2111
2112 Integral file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0
2113 Record size in doubles =    65536    No. of integs per rec  =    43688
2114 Max. records in memory =        2    Max. records in file   = ********
2115 No. of bits per label  =        8    No. of bits per value  =       64
2116
2117
2118 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
2119 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
2120 Max. records in memory =      9        Max. recs in file   = *********
2121
2122
2123           Memory utilization after 1st SCF pass:
2124           Heap Space remaining (MW):       12.86            12864077
2125          Stack Space remaining (MW):       13.11            13106992
2126
2127   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
2128 ---------------- ----- ----------------- --------- --------- ---------  ------
2129 d= 0,ls=0.0,diis     1   -128.4257108296 -1.28D+02  6.90D-03  5.55D-02     1.4
2130 d= 0,ls=0.0,diis     2   -128.4260135223 -3.03D-04  4.32D-03  1.36D-02     1.6
2131 d= 0,ls=0.0,diis     3   -128.4270252836 -1.01D-03  1.50D-03  3.56D-03     1.7
2132 d= 0,ls=0.0,diis     4   -128.4272835368 -2.58D-04  1.65D-05  1.39D-07     1.9
2133 d= 0,ls=0.0,diis     5   -128.4272835511 -1.43D-08  3.68D-06  2.00D-08     2.0
2134
2135
2136         Total DFT energy =     -128.427283551098
2137      One electron energy =     -182.302664689235
2138           Coulomb energy =       65.823040707277
2139    Exchange-Corr. energy =      -11.947659569139
2140 Nuclear repulsion energy =        0.000000000000
2141
2142 Numeric. integr. density =        9.999999359351
2143
2144     Total iterative time =      0.8s
2145
2146
2147
2148                  Occupations of the irreducible representations
2149                  ----------------------------------------------
2150
2151                     irrep           alpha         beta
2152                     --------     --------     --------
2153                     ag                2.0          2.0
2154                     au                0.0          0.0
2155                     b1g               0.0          0.0
2156                     b1u               1.0          1.0
2157                     b2g               0.0          0.0
2158                     b2u               1.0          1.0
2159                     b3g               0.0          0.0
2160                     b3u               1.0          1.0
2161
2162
2163                       DFT Final Molecular Orbital Analysis
2164                       ------------------------------------
2165
2166 Vector    1  Occ=2.000000D+00  E=-3.088888D+01  Symmetry=ag
2167              MO Center= -1.9D-19,  3.7D-13, -2.4D-19, r^2= 9.5D-03
2168   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2169  ----- ------------  ---------------      ----- ------------  ---------------
2170     1      0.999409  5 Ne s
2171
2172 Vector    2  Occ=2.000000D+00  E=-1.403920D+00  Symmetry=ag
2173              MO Center=  2.1D-18,  2.2D-10, -5.6D-17, r^2= 2.7D-01
2174   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2175  ----- ------------  ---------------      ----- ------------  ---------------
2176     2      0.569123  5 Ne s                  3      0.517799  5 Ne s
2177     1     -0.258951  5 Ne s
2178
2179 Vector    3  Occ=2.000000D+00  E=-5.147238D-01  Symmetry=b1u
2180              MO Center= -3.9D-18, -2.2D-10,  5.7D-17, r^2= 3.6D-01
2181   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2182  ----- ------------  ---------------      ----- ------------  ---------------
2183     6      0.801889  5 Ne pz                 9      0.333737  5 Ne pz
2184
2185 Vector    4  Occ=2.000000D+00  E=-5.147216D-01  Symmetry=b3u
2186              MO Center= -4.5D-18, -1.5D-27, -6.9D-27, r^2= 3.6D-01
2187   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2188  ----- ------------  ---------------      ----- ------------  ---------------
2189     4      0.801891  5 Ne px                 7      0.333734  5 Ne px
2190
2191 Vector    5  Occ=2.000000D+00  E=-5.147195D-01  Symmetry=b2u
2192              MO Center=  6.8D-18, -6.0D-11,  5.0D-18, r^2= 3.6D-01
2193   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2194  ----- ------------  ---------------      ----- ------------  ---------------
2195     5      0.801893  5 Ne py                 8      0.333732  5 Ne py
2196
2197 Vector    6  Occ=0.000000D+00  E= 8.736970D-01  Symmetry=b1u
2198              MO Center= -1.1D-17, -5.6D-10,  2.3D-16, r^2= 1.1D+00
2199   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2200  ----- ------------  ---------------      ----- ------------  ---------------
2201     9      1.074854  5 Ne pz                 6     -0.789724  5 Ne pz
2202
2203 Vector    7  Occ=0.000000D+00  E= 8.737040D-01  Symmetry=b3u
2204              MO Center=  2.5D-18,  8.7D-30, -4.2D-29, r^2= 1.1D+00
2205   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2206  ----- ------------  ---------------      ----- ------------  ---------------
2207     7      1.074855  5 Ne px                 4     -0.789723  5 Ne px
2208
2209 Vector    8  Occ=0.000000D+00  E= 8.737111D-01  Symmetry=b2u
2210              MO Center= -2.7D-27,  1.8D-11,  3.4D-21, r^2= 1.1D+00
2211   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2212  ----- ------------  ---------------      ----- ------------  ---------------
2213     8      1.074855  5 Ne py                 5     -0.789721  5 Ne py
2214
2215 Vector    9  Occ=0.000000D+00  E= 1.143538D+00  Symmetry=ag
2216              MO Center= -1.4D-33, -1.2D-09, -1.7D-16, r^2= 9.3D-01
2217   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2218  ----- ------------  ---------------      ----- ------------  ---------------
2219     3      2.628513  5 Ne s                  2     -1.477010  5 Ne s
2220    10     -0.549562  5 Ne dxx               13     -0.549563  5 Ne dyy
2221    15     -0.549560  5 Ne dzz
2222
2223 Vector   10  Occ=0.000000D+00  E= 2.717572D+00  Symmetry=ag
2224              MO Center= -2.4D-35,  6.8D-11, -5.3D-17, r^2= 4.1D-01
2225   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2226  ----- ------------  ---------------      ----- ------------  ---------------
2227    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
2228    13     -0.258818  5 Ne dyy
2229
2230 Vector   11  Occ=0.000000D+00  E= 2.717572D+00  Symmetry=b2g
2231              MO Center=  1.5D-17,  1.5D-26, -1.5D-26, r^2= 4.1D-01
2232   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2233  ----- ------------  ---------------      ----- ------------  ---------------
2234    12      1.732051  5 Ne dxz
2235
2236 Vector   12  Occ=0.000000D+00  E= 2.717574D+00  Symmetry=b3g
2237              MO Center= -5.7D-19,  7.8D-10, -5.0D-18, r^2= 4.1D-01
2238   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2239  ----- ------------  ---------------      ----- ------------  ---------------
2240    14      1.732051  5 Ne dyz
2241
2242 Vector   13  Occ=0.000000D+00  E= 2.717576D+00  Symmetry=b1g
2243              MO Center= -5.9D-18,  2.1D-26,  4.8D-30, r^2= 4.1D-01
2244   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2245  ----- ------------  ---------------      ----- ------------  ---------------
2246    11      1.732051  5 Ne dxy
2247
2248 Vector   14  Occ=0.000000D+00  E= 2.717576D+00  Symmetry=ag
2249              MO Center= -9.0D-19,  9.4D-10,  5.7D-18, r^2= 4.1D-01
2250   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2251  ----- ------------  ---------------      ----- ------------  ---------------
2252    13      0.965924  5 Ne dyy               10     -0.707108  5 Ne dxx
2253    15     -0.258820  5 Ne dzz
2254
2255 Vector   15  Occ=0.000000D+00  E= 4.897684D+00  Symmetry=ag
2256              MO Center= -1.0D-26,  3.3D-12, -1.7D-17, r^2= 5.6D-01
2257   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2258  ----- ------------  ---------------      ----- ------------  ---------------
2259     3      2.645458  5 Ne s                 10     -1.415116  5 Ne dxx
2260    13     -1.415117  5 Ne dyy               15     -1.415116  5 Ne dzz
2261     1     -0.439562  5 Ne s                  2      0.396652  5 Ne s
2262
2263
2264 center of mass
2265 --------------
2266 x =   0.00000000 y =   0.00000000 z =   0.00000000
2267
2268 moments of inertia (a.u.)
2269 ------------------
2270           0.000000000000           0.000000000000           0.000000000000
2271           0.000000000000           0.000000000000           0.000000000000
2272           0.000000000000           0.000000000000           0.000000000000
2273
2274     Multipole analysis of the density
2275     ---------------------------------
2276
2277     L   x y z        total         alpha         beta         nuclear
2278     -   - - -        -----         -----         ----         -------
2279     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
2280
2281     1   1 0 0      0.000000      0.000000      0.000000      0.000000
2282     1   0 1 0      0.000000      0.000000      0.000000      0.000000
2283     1   0 0 1      0.000000      0.000000      0.000000      0.000000
2284
2285     2   2 0 0     -3.218418     -1.609209     -1.609209      0.000000
2286     2   1 1 0      0.000000      0.000000      0.000000      0.000000
2287     2   1 0 1      0.000000      0.000000      0.000000      0.000000
2288     2   0 2 0     -3.218412     -1.609206     -1.609206      0.000000
2289     2   0 1 1      0.000000      0.000000      0.000000      0.000000
2290     2   0 0 2     -3.218424     -1.609212     -1.609212      0.000000
2291
2292
2293 Parallel integral file used       1 records with       0 large values
2294
2295                                NWChem TDDFT Module
2296                                -------------------
2297
2298
2299            General Information
2300            -------------------
2301           No. of orbitals :    30
2302            Alpha orbitals :    15
2303             Beta orbitals :    15
2304        Alpha frozen cores :     0
2305         Beta frozen cores :     0
2306     Alpha frozen virtuals :     0
2307      Beta frozen virtuals :     0
2308         Spin multiplicity :     1
2309    Number of AO functions :    15
2310        Use of symmetry is : off
2311      Symmetry adaption is : on
2312         Schwarz screening : 0.10D-07
2313
2314              XC Information
2315              --------------
2316              Hartree-Fock (Exact) Exchange   0.19
2317             Becke 1997 Exchange Functional   1.00
2318
2319             TDDFT Information
2320             -----------------
2321          Calculation type : Tamm-Dancoff TDDFT
2322         Wavefunction type : Restricted singlets & triplets
2323          No. of electrons :    10
2324           Alpha electrons :     5
2325            Beta electrons :     5
2326              No. of roots :     1
2327          Max subspacesize :  4200
2328            Max iterations :   100
2329               Target root :     1
2330           Target symmetry : none
2331      Symmetry restriction : off
2332                 Algorithm : Optimal
2333        Davidson threshold : 0.10D-03
2334
2335            Memory Information
2336            ------------------
2337          Available GA space size is          26214175 doubles
2338          Available MA space size is          26213013 doubles
2339          Length of a trial vector is           50
2340          Algorithm : Incore multiple tensor contraction
2341          Estimated peak GA usage is            632525 doubles
2342          Estimated peak MA usage is               600 doubles
2343
2344    1 smallest eigenvalue differences (eV)
2345--------------------------------------------------------
2346  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
2347--------------------------------------------------------
2348    1    1    5    6 b3g      -0.515     0.874    37.781
2349--------------------------------------------------------
2350
2351  Entering Davidson iterations
2352  Restricted singlet excited states
2353
2354  Iter   NTrls   NConv    DeltaV     DeltaE      Time
2355  ----  ------  ------  ---------  ---------  ---------
2356    1      1       0     0.15E-01   0.10+100        0.3
2357    2      2       0     0.17E-01   0.36E-03        0.3
2358    3      3       0     0.62E-03   0.29E-02        0.3
2359    4      4       1     0.24E-07   0.12E-07        0.3
2360  ----  ------  ------  ---------  ---------  ---------
2361  Convergence criterion met
2362
2363  Ground state ag       -128.427283551098 a.u.
2364
2365  ----------------------------------------------------------------------------
2366  Root   1 singlet b3g            1.268665147 a.u.               34.5221 eV
2367  ----------------------------------------------------------------------------
2368     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
2369     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
2370     Transition Moments   YY  0.00000  YZ  0.00088  ZZ  0.00000
2371     Dipole Oscillator Strength                         0.00000
2372
2373     Occ.    3  b1u ---  Virt.    8  b2u    0.70607
2374     Occ.    5  b2u ---  Virt.    6  b1u   -0.70814
2375
2376              Target root =      1
2377          Target symmetry = none
2378      Ground state energy =   -128.427283551098
2379        Excitation energy =      1.268665146708
2380     Excited state energy =   -127.158618404390
2381
2382
2383    1 smallest eigenvalue differences (eV)
2384--------------------------------------------------------
2385  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
2386--------------------------------------------------------
2387    1    1    5    6 b3g      -0.515     0.874    37.781
2388--------------------------------------------------------
2389
2390  Entering Davidson iterations
2391  Restricted triplet excited states
2392
2393  Iter   NTrls   NConv    DeltaV     DeltaE      Time
2394  ----  ------  ------  ---------  ---------  ---------
2395    1      1       0     0.31E-01   0.10+100        0.3
2396    2      2       0     0.15E-01   0.30E-01        0.3
2397    3      3       0     0.69E-03   0.59E-04        0.3
2398    4      4       1     0.10E-09   0.15E-07        0.3
2399  ----  ------  ------  ---------  ---------  ---------
2400  Convergence criterion met
2401
2402  Ground state ag       -128.427283551098 a.u.
2403
2404  ----------------------------------------------------------------------------
2405  Root   1 triplet b3g            1.208433901 a.u.               32.8832 eV
2406  ----------------------------------------------------------------------------
2407     Transition Moments                    Spin forbidden
2408     Oscillator Strength                   Spin forbidden
2409
2410     Occ.    3  b1u ---  Virt.    8  b2u   -0.70699
2411     Occ.    5  b2u ---  Virt.    6  b1u   -0.70721
2412
2413              Target root =      1
2414          Target symmetry = none
2415      Ground state energy =   -128.427283551098
2416        Excitation energy =      1.208433901255
2417     Excited state energy =   -127.218849649843
2418
2419
2420 Task  times  cpu:        2.9s     wall:        2.9s
2421
2422
2423                                NWChem Input Module
2424                                -------------------
2425
2426
2427
2428                                 NWChem DFT Module
2429                                 -----------------
2430
2431
2432
2433
2434 Summary of "ao basis" -> "ao basis" (cartesian)
2435 ------------------------------------------------------------------------------
2436       Tag                 Description            Shells   Functions and Types
2437 ---------------- ------------------------------  ------  ---------------------
2438 Ne                      user specified              6       15   3s2p1d
2439
2440
2441      Symmetry analysis of basis
2442      --------------------------
2443
2444        ag          6
2445        au          0
2446        b1g         1
2447        b1u         2
2448        b2g         1
2449        b2u         2
2450        b3g         1
2451        b3u         2
2452
2453  Caching 1-el integrals
2454
2455            General Information
2456            -------------------
2457          SCF calculation type: DFT
2458          Wavefunction type:  closed shell.
2459          No. of atoms     :     5
2460          No. of electrons :    10
2461           Alpha electrons :     5
2462            Beta electrons :     5
2463          Charge           :     0
2464          Spin multiplicity:     1
2465          Use of symmetry is: off; symmetry adaption is: on
2466          Maximum number of iterations:  30
2467          AO basis - number of functions:    15
2468                     number of shells:     6
2469          Convergence on energy requested: 1.00D-06
2470          Convergence on density requested: 1.00D-05
2471          Convergence on gradient requested: 5.00D-04
2472
2473              XC Information
2474              --------------
2475                     Hartree-Fock (Exact) Exchange  0.210
2476                  Becke 1997-1 Exchange Functional  1.000
2477
2478             Grid Information
2479             ----------------
2480          Grid used for XC integration:  medium
2481          Radial quadrature: Mura-Knowles
2482          Angular quadrature: Lebedev.
2483          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
2484          ---              ---------- --------- --------- ---------
2485          bq                  0.00        0           0.0         0
2486          Ne                  0.50       49           3.0       434
2487          Grid pruning is: on
2488          Number of quadrature shells:    49
2489          Spatial weights used:  Erf1
2490
2491          Convergence Information
2492          -----------------------
2493          Convergence aids based upon iterative change in
2494          total energy or number of iterations.
2495          Levelshifting, if invoked, occurs when the
2496          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
2497          DIIS, if invoked, will attempt to extrapolate
2498          using up to (NFOCK): 10 stored Fock matrices.
2499
2500                    Damping( 0%)  Levelshifting(0.5)       DIIS
2501                  --------------- ------------------- ---------------
2502          dE  on:    start            ASAP                start
2503          dE off:    2 iters         30 iters            30 iters
2504
2505
2506      Screening Tolerance Information
2507      -------------------------------
2508          Density screening/tol_rho: 1.00D-10
2509          AO Gaussian exp screening on grid/accAOfunc:  14
2510          CD Gaussian exp screening on grid/accCDfunc:  20
2511          XC Gaussian exp screening on grid/accXCfunc:  20
2512          Schwarz screening/accCoul: 1.00D-08
2513
2514
2515      Superposition of Atomic Density Guess
2516      -------------------------------------
2517
2518 Sum of atomic energies:        -128.50462544
2519
2520      Non-variational initial energy
2521      ------------------------------
2522
2523 Total energy =    -128.504625
2524 1-e energy   =    -182.542959
2525 2-e energy   =      54.038334
2526 HOMO         =      -0.852608
2527 LUMO         =       1.078252
2528
2529
2530      Symmetry analysis of molecular orbitals - initial
2531      -------------------------------------------------
2532
2533  Numbering of irreducible representations:
2534
2535     1 ag          2 au          3 b1g         4 b1u         5 b2g
2536     6 b2u         7 b3g         8 b3u
2537
2538  Orbital symmetries:
2539
2540     1 ag          2 ag          3 b1u         4 b3u         5 b2u
2541     6 b1u         7 b3u         8 b2u         9 ag         10 ag
2542    11 b2g        12 b3g        13 b1g        14 ag         15 ag
2543
2544   Time after variat. SCF:      4.2
2545   Time prior to 1st pass:      4.2
2546
2547 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct =  0.0% #cached =100.0%
2548
2549
2550 Integral file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0
2551 Record size in doubles =    65536    No. of integs per rec  =    43688
2552 Max. records in memory =        2    Max. records in file   = ********
2553 No. of bits per label  =        8    No. of bits per value  =       64
2554
2555
2556 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
2557 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
2558 Max. records in memory =      9        Max. recs in file   = *********
2559
2560
2561           Memory utilization after 1st SCF pass:
2562           Heap Space remaining (MW):       12.86            12864077
2563          Stack Space remaining (MW):       13.11            13106992
2564
2565   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
2566 ---------------- ----- ----------------- --------- --------- ---------  ------
2567 d= 0,ls=0.0,diis     1   -128.4574559731 -1.28D+02  7.00D-03  5.07D-02     4.3
2568 d= 0,ls=0.0,diis     2   -128.4577405334 -2.85D-04  4.24D-03  1.39D-02     4.5
2569 d= 0,ls=0.0,diis     3   -128.4588097716 -1.07D-03  1.38D-03  3.04D-03     4.6
2570 d= 0,ls=0.0,diis     4   -128.4590302171 -2.20D-04  1.52D-05  1.10D-07     4.7
2571 d= 0,ls=0.0,diis     5   -128.4590302279 -1.08D-08  3.79D-06  1.98D-08     4.9
2572
2573
2574         Total DFT energy =     -128.459030227890
2575      One electron energy =     -182.297348189704
2576           Coulomb energy =       65.817328508827
2577    Exchange-Corr. energy =      -11.979010547013
2578 Nuclear repulsion energy =        0.000000000000
2579
2580 Numeric. integr. density =        9.999999358350
2581
2582     Total iterative time =      0.7s
2583
2584
2585
2586                  Occupations of the irreducible representations
2587                  ----------------------------------------------
2588
2589                     irrep           alpha         beta
2590                     --------     --------     --------
2591                     ag                2.0          2.0
2592                     au                0.0          0.0
2593                     b1g               0.0          0.0
2594                     b1u               1.0          1.0
2595                     b2g               0.0          0.0
2596                     b2u               1.0          1.0
2597                     b3g               0.0          0.0
2598                     b3u               1.0          1.0
2599
2600
2601                       DFT Final Molecular Orbital Analysis
2602                       ------------------------------------
2603
2604 Vector    1  Occ=2.000000D+00  E=-3.093464D+01  Symmetry=ag
2605              MO Center= -8.4D-20,  3.4D-13, -4.5D-19, r^2= 9.5D-03
2606   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2607  ----- ------------  ---------------      ----- ------------  ---------------
2608     1      0.999489  5 Ne s
2609
2610 Vector    2  Occ=2.000000D+00  E=-1.413865D+00  Symmetry=ag
2611              MO Center= -3.9D-17,  2.0D-10,  8.8D-18, r^2= 2.7D-01
2612   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2613  ----- ------------  ---------------      ----- ------------  ---------------
2614     2      0.569423  5 Ne s                  3      0.517859  5 Ne s
2615     1     -0.258940  5 Ne s
2616
2617 Vector    3  Occ=2.000000D+00  E=-5.205914D-01  Symmetry=b1u
2618              MO Center= -5.7D-18, -2.2D-10,  4.8D-17, r^2= 3.6D-01
2619   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2620  ----- ------------  ---------------      ----- ------------  ---------------
2621     6      0.801695  5 Ne pz                 9      0.334001  5 Ne pz
2622
2623 Vector    4  Occ=2.000000D+00  E=-5.205893D-01  Symmetry=b3u
2624              MO Center= -2.4D-17, -2.1D-10,  4.4D-18, r^2= 3.6D-01
2625   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2626  ----- ------------  ---------------      ----- ------------  ---------------
2627     4      0.801697  5 Ne px                 7      0.333999  5 Ne px
2628
2629 Vector    5  Occ=2.000000D+00  E=-5.205872D-01  Symmetry=b2u
2630              MO Center=  2.6D-21, -2.2D-10,  6.6D-21, r^2= 3.6D-01
2631   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2632  ----- ------------  ---------------      ----- ------------  ---------------
2633     5      0.801698  5 Ne py                 8      0.333996  5 Ne py
2634
2635 Vector    6  Occ=0.000000D+00  E= 8.767180D-01  Symmetry=b1u
2636              MO Center=  8.5D-18, -5.4D-10, -2.4D-16, r^2= 1.1D+00
2637   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2638  ----- ------------  ---------------      ----- ------------  ---------------
2639     9      1.074772  5 Ne pz                 6     -0.789922  5 Ne pz
2640
2641 Vector    7  Occ=0.000000D+00  E= 8.767250D-01  Symmetry=b3u
2642              MO Center=  3.7D-16, -5.4D-10,  8.5D-18, r^2= 1.1D+00
2643   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2644  ----- ------------  ---------------      ----- ------------  ---------------
2645     7      1.074772  5 Ne px                 4     -0.789920  5 Ne px
2646
2647 Vector    8  Occ=0.000000D+00  E= 8.767321D-01  Symmetry=b2u
2648              MO Center=  2.8D-21,  1.7D-11,  2.2D-21, r^2= 1.1D+00
2649   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2650  ----- ------------  ---------------      ----- ------------  ---------------
2651     8      1.074773  5 Ne py                 5     -0.789918  5 Ne py
2652
2653 Vector    9  Occ=0.000000D+00  E= 1.146615D+00  Symmetry=ag
2654              MO Center= -3.6D-16, -4.8D-26,  1.9D-16, r^2= 9.3D-01
2655   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2656  ----- ------------  ---------------      ----- ------------  ---------------
2657     3      2.630257  5 Ne s                  2     -1.476672  5 Ne s
2658    10     -0.550451  5 Ne dxx               13     -0.550452  5 Ne dyy
2659    15     -0.550450  5 Ne dzz
2660
2661 Vector   10  Occ=0.000000D+00  E= 2.724925D+00  Symmetry=ag
2662              MO Center= -5.6D-18, -1.7D-26, -1.6D-17, r^2= 4.1D-01
2663   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2664  ----- ------------  ---------------      ----- ------------  ---------------
2665    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
2666    13     -0.258818  5 Ne dyy
2667
2668 Vector   11  Occ=0.000000D+00  E= 2.724925D+00  Symmetry=b2g
2669              MO Center= -2.9D-18, -3.4D-27, -1.3D-17, r^2= 4.1D-01
2670   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2671  ----- ------------  ---------------      ----- ------------  ---------------
2672    12      1.732051  5 Ne dxz
2673
2674 Vector   12  Occ=0.000000D+00  E= 2.724927D+00  Symmetry=b3g
2675              MO Center=  1.3D-19,  7.6D-10,  9.5D-22, r^2= 4.1D-01
2676   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2677  ----- ------------  ---------------      ----- ------------  ---------------
2678    14      1.732051  5 Ne dyz
2679
2680 Vector   13  Occ=0.000000D+00  E= 2.724929D+00  Symmetry=b1g
2681              MO Center= -3.4D-18,  7.6D-10, -2.3D-19, r^2= 4.1D-01
2682   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2683  ----- ------------  ---------------      ----- ------------  ---------------
2684    11      1.732051  5 Ne dxy
2685
2686 Vector   14  Occ=0.000000D+00  E= 2.724930D+00  Symmetry=ag
2687              MO Center=  8.1D-17,  5.3D-25, -3.0D-18, r^2= 4.1D-01
2688   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2689  ----- ------------  ---------------      ----- ------------  ---------------
2690    13      0.965924  5 Ne dyy               10     -0.707108  5 Ne dxx
2691    15     -0.258820  5 Ne dzz
2692
2693 Vector   15  Occ=0.000000D+00  E= 4.905970D+00  Symmetry=ag
2694              MO Center= -1.3D-17,  4.4D-26,  7.6D-18, r^2= 5.6D-01
2695   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
2696  ----- ------------  ---------------      ----- ------------  ---------------
2697     3      2.643712  5 Ne s                 10     -1.414770  5 Ne dxx
2698    13     -1.414771  5 Ne dyy               15     -1.414770  5 Ne dzz
2699     1     -0.439391  5 Ne s                  2      0.397480  5 Ne s
2700
2701
2702 center of mass
2703 --------------
2704 x =   0.00000000 y =   0.00000000 z =   0.00000000
2705
2706 moments of inertia (a.u.)
2707 ------------------
2708           0.000000000000           0.000000000000           0.000000000000
2709           0.000000000000           0.000000000000           0.000000000000
2710           0.000000000000           0.000000000000           0.000000000000
2711
2712     Multipole analysis of the density
2713     ---------------------------------
2714
2715     L   x y z        total         alpha         beta         nuclear
2716     -   - - -        -----         -----         ----         -------
2717     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
2718
2719     1   1 0 0      0.000000      0.000000      0.000000      0.000000
2720     1   0 1 0      0.000000      0.000000      0.000000      0.000000
2721     1   0 0 1      0.000000      0.000000      0.000000      0.000000
2722
2723     2   2 0 0     -3.219682     -1.609841     -1.609841      0.000000
2724     2   1 1 0      0.000000      0.000000      0.000000      0.000000
2725     2   1 0 1      0.000000      0.000000      0.000000      0.000000
2726     2   0 2 0     -3.219676     -1.609838     -1.609838      0.000000
2727     2   0 1 1      0.000000      0.000000      0.000000      0.000000
2728     2   0 0 2     -3.219688     -1.609844     -1.609844      0.000000
2729
2730
2731 Parallel integral file used       1 records with       0 large values
2732
2733                                NWChem TDDFT Module
2734                                -------------------
2735
2736
2737            General Information
2738            -------------------
2739           No. of orbitals :    30
2740            Alpha orbitals :    15
2741             Beta orbitals :    15
2742        Alpha frozen cores :     0
2743         Beta frozen cores :     0
2744     Alpha frozen virtuals :     0
2745      Beta frozen virtuals :     0
2746         Spin multiplicity :     1
2747    Number of AO functions :    15
2748        Use of symmetry is : off
2749      Symmetry adaption is : on
2750         Schwarz screening : 0.10D-07
2751
2752              XC Information
2753              --------------
2754              Hartree-Fock (Exact) Exchange   0.21
2755           Becke 1997-1 Exchange Functional   1.00
2756
2757             TDDFT Information
2758             -----------------
2759          Calculation type : Tamm-Dancoff TDDFT
2760         Wavefunction type : Restricted singlets & triplets
2761          No. of electrons :    10
2762           Alpha electrons :     5
2763            Beta electrons :     5
2764              No. of roots :     1
2765          Max subspacesize :  4200
2766            Max iterations :   100
2767               Target root :     1
2768           Target symmetry : none
2769      Symmetry restriction : off
2770                 Algorithm : Optimal
2771        Davidson threshold : 0.10D-03
2772
2773            Memory Information
2774            ------------------
2775          Available GA space size is          26214175 doubles
2776          Available MA space size is          26213013 doubles
2777          Length of a trial vector is           50
2778          Algorithm : Incore multiple tensor contraction
2779          Estimated peak GA usage is            632525 doubles
2780          Estimated peak MA usage is               600 doubles
2781
2782    1 smallest eigenvalue differences (eV)
2783--------------------------------------------------------
2784  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
2785--------------------------------------------------------
2786    1    1    5    6 b3g      -0.521     0.877    38.023
2787--------------------------------------------------------
2788
2789  Entering Davidson iterations
2790  Restricted singlet excited states
2791
2792  Iter   NTrls   NConv    DeltaV     DeltaE      Time
2793  ----  ------  ------  ---------  ---------  ---------
2794    1      1       0     0.15E-01   0.10+100        0.3
2795    2      2       0     0.18E-01   0.36E-03        0.3
2796    3      3       0     0.57E-03   0.30E-02        0.3
2797    4      4       1     0.21E-07   0.10E-07        0.3
2798  ----  ------  ------  ---------  ---------  ---------
2799  Convergence criterion met
2800
2801  Ground state ag       -128.459030227890 a.u.
2802
2803  ----------------------------------------------------------------------------
2804  Root   1 singlet b3g            1.267865721 a.u.               34.5004 eV
2805  ----------------------------------------------------------------------------
2806     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
2807     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
2808     Transition Moments   YY  0.00000  YZ  0.00085  ZZ  0.00000
2809     Dipole Oscillator Strength                         0.00000
2810
2811     Occ.    3  b1u ---  Virt.    8  b2u    0.70610
2812     Occ.    5  b2u ---  Virt.    6  b1u   -0.70811
2813
2814              Target root =      1
2815          Target symmetry = none
2816      Ground state energy =   -128.459030227890
2817        Excitation energy =      1.267865720641
2818     Excited state energy =   -127.191164507249
2819
2820
2821    1 smallest eigenvalue differences (eV)
2822--------------------------------------------------------
2823  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
2824--------------------------------------------------------
2825    1    1    5    6 b3g      -0.521     0.877    38.023
2826--------------------------------------------------------
2827
2828  Entering Davidson iterations
2829  Restricted triplet excited states
2830
2831  Iter   NTrls   NConv    DeltaV     DeltaE      Time
2832  ----  ------  ------  ---------  ---------  ---------
2833    1      1       0     0.31E-01   0.10+100        0.3
2834    2      2       0     0.18E-01   0.30E-01        0.3
2835    3      3       0     0.83E-03   0.78E-04        0.3
2836    4      4       1     0.80E-10   0.22E-07        0.3
2837  ----  ------  ------  ---------  ---------  ---------
2838  Convergence criterion met
2839
2840  Ground state ag       -128.459030227890 a.u.
2841
2842  ----------------------------------------------------------------------------
2843  Root   1 triplet b3g            1.207828265 a.u.               32.8667 eV
2844  ----------------------------------------------------------------------------
2845     Transition Moments                    Spin forbidden
2846     Oscillator Strength                   Spin forbidden
2847
2848     Occ.    3  b1u ---  Virt.    8  b2u   -0.70699
2849     Occ.    5  b2u ---  Virt.    6  b1u   -0.70721
2850
2851              Target root =      1
2852          Target symmetry = none
2853      Ground state energy =   -128.459030227890
2854        Excitation energy =      1.207828265426
2855     Excited state energy =   -127.251201962464
2856
2857
2858 Task  times  cpu:        2.9s     wall:        2.9s
2859
2860
2861                                NWChem Input Module
2862                                -------------------
2863
2864
2865
2866                                 NWChem DFT Module
2867                                 -----------------
2868
2869
2870
2871
2872 Summary of "ao basis" -> "ao basis" (cartesian)
2873 ------------------------------------------------------------------------------
2874       Tag                 Description            Shells   Functions and Types
2875 ---------------- ------------------------------  ------  ---------------------
2876 Ne                      user specified              6       15   3s2p1d
2877
2878
2879      Symmetry analysis of basis
2880      --------------------------
2881
2882        ag          6
2883        au          0
2884        b1g         1
2885        b1u         2
2886        b2g         1
2887        b2u         2
2888        b3g         1
2889        b3u         2
2890
2891  Caching 1-el integrals
2892
2893            General Information
2894            -------------------
2895          SCF calculation type: DFT
2896          Wavefunction type:  closed shell.
2897          No. of atoms     :     5
2898          No. of electrons :    10
2899           Alpha electrons :     5
2900            Beta electrons :     5
2901          Charge           :     0
2902          Spin multiplicity:     1
2903          Use of symmetry is: off; symmetry adaption is: on
2904          Maximum number of iterations:  30
2905          AO basis - number of functions:    15
2906                     number of shells:     6
2907          Convergence on energy requested: 1.00D-06
2908          Convergence on density requested: 1.00D-05
2909          Convergence on gradient requested: 5.00D-04
2910
2911              XC Information
2912              --------------
2913                        mPW91  Exchange Functional  1.000
2914
2915             Grid Information
2916             ----------------
2917          Grid used for XC integration:  medium
2918          Radial quadrature: Mura-Knowles
2919          Angular quadrature: Lebedev.
2920          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
2921          ---              ---------- --------- --------- ---------
2922          bq                  0.00        0           0.0         0
2923          Ne                  0.50       49           3.0       434
2924          Grid pruning is: on
2925          Number of quadrature shells:    49
2926          Spatial weights used:  Erf1
2927
2928          Convergence Information
2929          -----------------------
2930          Convergence aids based upon iterative change in
2931          total energy or number of iterations.
2932          Levelshifting, if invoked, occurs when the
2933          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
2934          DIIS, if invoked, will attempt to extrapolate
2935          using up to (NFOCK): 10 stored Fock matrices.
2936
2937                    Damping( 0%)  Levelshifting(0.5)       DIIS
2938                  --------------- ------------------- ---------------
2939          dE  on:    start            ASAP                start
2940          dE off:    2 iters         30 iters            30 iters
2941
2942
2943      Screening Tolerance Information
2944      -------------------------------
2945          Density screening/tol_rho: 1.00D-10
2946          AO Gaussian exp screening on grid/accAOfunc:  14
2947          CD Gaussian exp screening on grid/accCDfunc:  20
2948          XC Gaussian exp screening on grid/accXCfunc:  20
2949          Schwarz screening/accCoul: 1.00D-08
2950
2951
2952      Superposition of Atomic Density Guess
2953      -------------------------------------
2954
2955 Sum of atomic energies:        -128.50462544
2956
2957      Non-variational initial energy
2958      ------------------------------
2959
2960 Total energy =    -128.504625
2961 1-e energy   =    -182.542959
2962 2-e energy   =      54.038334
2963 HOMO         =      -0.852608
2964 LUMO         =       1.078252
2965
2966
2967      Symmetry analysis of molecular orbitals - initial
2968      -------------------------------------------------
2969
2970  Numbering of irreducible representations:
2971
2972     1 ag          2 au          3 b1g         4 b1u         5 b2g
2973     6 b2u         7 b3g         8 b3u
2974
2975  Orbital symmetries:
2976
2977     1 ag          2 ag          3 b1u         4 b3u         5 b2u
2978     6 b1u         7 b3u         8 b2u         9 ag         10 ag
2979    11 b2g        12 b3g        13 b1g        14 ag         15 ag
2980
2981   Time after variat. SCF:      7.0
2982   Time prior to 1st pass:      7.0
2983
2984 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct =  0.0% #cached =100.0%
2985
2986
2987 Integral file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0
2988 Record size in doubles =    65536    No. of integs per rec  =    43688
2989 Max. records in memory =        2    Max. records in file   = ********
2990 No. of bits per label  =        8    No. of bits per value  =       64
2991
2992
2993 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
2994 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
2995 Max. records in memory =      9        Max. recs in file   = *********
2996
2997
2998           Memory utilization after 1st SCF pass:
2999           Heap Space remaining (MW):       12.86            12864077
3000          Stack Space remaining (MW):       13.11            13106992
3001
3002   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
3003 ---------------- ----- ----------------- --------- --------- ---------  ------
3004 d= 0,ls=0.0,diis     1   -128.5535886284 -1.29D+02  1.02D-02  9.08D-02     7.1
3005 d= 0,ls=0.0,diis     2   -128.5537213569 -1.33D-04  6.64D-03  2.72D-02     7.2
3006 d= 0,ls=0.0,diis     3   -128.5548837717 -1.16D-03  2.58D-03  1.06D-02     7.2
3007 d= 0,ls=0.0,diis     4   -128.5556448530 -7.61D-04  7.64D-06  1.10D-07     7.2
3008 d= 0,ls=0.0,diis     5   -128.5556448605 -7.54D-09  2.33D-07  8.54D-11     7.3
3009
3010
3011         Total DFT energy =     -128.555644860524
3012      One electron energy =     -182.270042533277
3013           Coulomb energy =       65.784836213970
3014    Exchange-Corr. energy =      -12.070438541217
3015 Nuclear repulsion energy =        0.000000000000
3016
3017 Numeric. integr. density =        9.999999357686
3018
3019     Total iterative time =      0.2s
3020
3021
3022
3023                  Occupations of the irreducible representations
3024                  ----------------------------------------------
3025
3026                     irrep           alpha         beta
3027                     --------     --------     --------
3028                     ag                2.0          2.0
3029                     au                0.0          0.0
3030                     b1g               0.0          0.0
3031                     b1u               1.0          1.0
3032                     b2g               0.0          0.0
3033                     b2u               1.0          1.0
3034                     b3g               0.0          0.0
3035                     b3u               1.0          1.0
3036
3037
3038                       DFT Final Molecular Orbital Analysis
3039                       ------------------------------------
3040
3041 Vector    1  Occ=2.000000D+00  E=-3.049699D+01  Symmetry=ag
3042              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.5D-03
3043   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3044  ----- ------------  ---------------      ----- ------------  ---------------
3045     1      0.999143  5 Ne s
3046
3047 Vector    2  Occ=2.000000D+00  E=-1.280509D+00  Symmetry=ag
3048              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 2.8D-01
3049   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3050  ----- ------------  ---------------      ----- ------------  ---------------
3051     2      0.564467  5 Ne s                  3      0.532919  5 Ne s
3052     1     -0.259965  5 Ne s
3053
3054 Vector    3  Occ=2.000000D+00  E=-4.438050D-01  Symmetry=b1u
3055              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 3.6D-01
3056   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3057  ----- ------------  ---------------      ----- ------------  ---------------
3058     6      0.801567  5 Ne pz                 9      0.334175  5 Ne pz
3059
3060 Vector    4  Occ=2.000000D+00  E=-4.438027D-01  Symmetry=b3u
3061              MO Center= -1.6D-17,  3.2D-11,  2.1D-17, r^2= 3.6D-01
3062   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3063  ----- ------------  ---------------      ----- ------------  ---------------
3064     4      0.801569  5 Ne px                 7      0.334173  5 Ne px
3065
3066 Vector    5  Occ=2.000000D+00  E=-4.438004D-01  Symmetry=b2u
3067              MO Center=  5.9D-22, -9.1D-28, -1.2D-28, r^2= 3.6D-01
3068   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3069  ----- ------------  ---------------      ----- ------------  ---------------
3070     5      0.801570  5 Ne py                 8      0.334170  5 Ne py
3071
3072 Vector    6  Occ=0.000000D+00  E= 8.056956D-01  Symmetry=b1u
3073              MO Center= -5.2D-18,  7.5D-11,  1.3D-16, r^2= 1.1D+00
3074   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3075  ----- ------------  ---------------      ----- ------------  ---------------
3076     9      1.074718  5 Ne pz                 6     -0.790051  5 Ne pz
3077
3078 Vector    7  Occ=0.000000D+00  E= 8.057028D-01  Symmetry=b3u
3079              MO Center=  8.5D-16,  7.5D-11, -5.4D-18, r^2= 1.1D+00
3080   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3081  ----- ------------  ---------------      ----- ------------  ---------------
3082     7      1.074718  5 Ne px                 4     -0.790050  5 Ne px
3083
3084 Vector    8  Occ=0.000000D+00  E= 8.057100D-01  Symmetry=b2u
3085              MO Center=  2.7D-22,  2.8D-27, -2.1D-22, r^2= 1.1D+00
3086   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3087  ----- ------------  ---------------      ----- ------------  ---------------
3088     8      1.074719  5 Ne py                 5     -0.790048  5 Ne py
3089
3090 Vector    9  Occ=0.000000D+00  E= 1.079375D+00  Symmetry=ag
3091              MO Center= -8.1D-16,  3.5D-41, -1.0D-16, r^2= 9.2D-01
3092   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3093  ----- ------------  ---------------      ----- ------------  ---------------
3094     3      2.615581  5 Ne s                  2     -1.480731  5 Ne s
3095    10     -0.543694  5 Ne dxx               13     -0.543695  5 Ne dyy
3096    15     -0.543693  5 Ne dzz
3097
3098 Vector   10  Occ=0.000000D+00  E= 2.642327D+00  Symmetry=ag
3099              MO Center= -2.3D-18,  4.7D-43, -2.0D-17, r^2= 4.1D-01
3100   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3101  ----- ------------  ---------------      ----- ------------  ---------------
3102    15      0.965927  5 Ne dzz               10     -0.707106  5 Ne dxx
3103    13     -0.258817  5 Ne dyy
3104
3105 Vector   11  Occ=0.000000D+00  E= 2.642328D+00  Symmetry=b2g
3106              MO Center=  5.2D-18, -7.9D-44, -1.5D-17, r^2= 4.1D-01
3107   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3108  ----- ------------  ---------------      ----- ------------  ---------------
3109    12      1.732051  5 Ne dxz
3110
3111 Vector   12  Occ=0.000000D+00  E= 2.642329D+00  Symmetry=b3g
3112              MO Center= -1.1D-27, -7.5D-11,  8.6D-21, r^2= 4.1D-01
3113   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3114  ----- ------------  ---------------      ----- ------------  ---------------
3115    14      1.732051  5 Ne dyz
3116
3117 Vector   13  Occ=0.000000D+00  E= 2.642331D+00  Symmetry=b1g
3118              MO Center=  6.5D-31, -1.1D-10, -7.3D-39, r^2= 4.1D-01
3119   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3120  ----- ------------  ---------------      ----- ------------  ---------------
3121    11      1.732051  5 Ne dxy
3122
3123 Vector   14  Occ=0.000000D+00  E= 2.642332D+00  Symmetry=ag
3124              MO Center=  3.5D-19, -1.8D-27, -1.4D-18, r^2= 4.1D-01
3125   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3126  ----- ------------  ---------------      ----- ------------  ---------------
3127    13      0.965925  5 Ne dyy               10     -0.707107  5 Ne dxx
3128    15     -0.258821  5 Ne dzz
3129
3130 Vector   15  Occ=0.000000D+00  E= 4.776865D+00  Symmetry=ag
3131              MO Center= -2.0D-17,  1.3D-34, -9.4D-18, r^2= 5.6D-01
3132   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3133  ----- ------------  ---------------      ----- ------------  ---------------
3134     3      2.655257  5 Ne s                 10     -1.417388  5 Ne dxx
3135    13     -1.417388  5 Ne dyy               15     -1.417387  5 Ne dzz
3136     1     -0.439525  5 Ne s                  2      0.389355  5 Ne s
3137
3138
3139 center of mass
3140 --------------
3141 x =   0.00000000 y =   0.00000000 z =   0.00000000
3142
3143 moments of inertia (a.u.)
3144 ------------------
3145           0.000000000000           0.000000000000           0.000000000000
3146           0.000000000000           0.000000000000           0.000000000000
3147           0.000000000000           0.000000000000           0.000000000000
3148
3149     Multipole analysis of the density
3150     ---------------------------------
3151
3152     L   x y z        total         alpha         beta         nuclear
3153     -   - - -        -----         -----         ----         -------
3154     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
3155
3156     1   1 0 0      0.000000      0.000000      0.000000      0.000000
3157     1   0 1 0      0.000000      0.000000      0.000000      0.000000
3158     1   0 0 1      0.000000      0.000000      0.000000      0.000000
3159
3160     2   2 0 0     -3.225275     -1.612638     -1.612638      0.000000
3161     2   1 1 0      0.000000      0.000000      0.000000      0.000000
3162     2   1 0 1      0.000000      0.000000      0.000000      0.000000
3163     2   0 2 0     -3.225269     -1.612635     -1.612635      0.000000
3164     2   0 1 1      0.000000      0.000000      0.000000      0.000000
3165     2   0 0 2     -3.225281     -1.612640     -1.612640      0.000000
3166
3167
3168 Parallel integral file used       1 records with       0 large values
3169
3170                                NWChem TDDFT Module
3171                                -------------------
3172
3173
3174            General Information
3175            -------------------
3176           No. of orbitals :    30
3177            Alpha orbitals :    15
3178             Beta orbitals :    15
3179        Alpha frozen cores :     0
3180         Beta frozen cores :     0
3181     Alpha frozen virtuals :     0
3182      Beta frozen virtuals :     0
3183         Spin multiplicity :     1
3184    Number of AO functions :    15
3185        Use of symmetry is : off
3186      Symmetry adaption is : on
3187         Schwarz screening : 0.10D-07
3188
3189              XC Information
3190              --------------
3191                 mPW91  Exchange Functional   1.00
3192
3193             TDDFT Information
3194             -----------------
3195          Calculation type : Tamm-Dancoff TDDFT
3196         Wavefunction type : Restricted singlets & triplets
3197          No. of electrons :    10
3198           Alpha electrons :     5
3199            Beta electrons :     5
3200              No. of roots :     1
3201          Max subspacesize :  4200
3202            Max iterations :   100
3203               Target root :     1
3204           Target symmetry : none
3205      Symmetry restriction : off
3206                 Algorithm : Optimal
3207        Davidson threshold : 0.10D-03
3208
3209            Memory Information
3210            ------------------
3211          Available GA space size is          26214175 doubles
3212          Available MA space size is          26213013 doubles
3213          Length of a trial vector is           50
3214          Algorithm : Incore multiple tensor contraction
3215          Estimated peak GA usage is            632525 doubles
3216          Estimated peak MA usage is               600 doubles
3217
3218    1 smallest eigenvalue differences (eV)
3219--------------------------------------------------------
3220  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
3221--------------------------------------------------------
3222    1    1    5    6 b3g      -0.444     0.806    34.001
3223--------------------------------------------------------
3224
3225  Entering Davidson iterations
3226  Restricted singlet excited states
3227
3228  Iter   NTrls   NConv    DeltaV     DeltaE      Time
3229  ----  ------  ------  ---------  ---------  ---------
3230    1      1       0     0.14E-01   0.10+100        0.1
3231    2      2       0     0.97E-02   0.34E-02        0.1
3232    3      3       1     0.28E-05   0.34E-04        0.1
3233  ----  ------  ------  ---------  ---------  ---------
3234  Convergence criterion met
3235
3236  Ground state ag       -128.555644860524 a.u.
3237
3238  ----------------------------------------------------------------------------
3239  Root   1 singlet b3g            1.249505504 a.u.               34.0008 eV
3240  ----------------------------------------------------------------------------
3241     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
3242     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
3243     Transition Moments   YY  0.00000  YZ -0.00083  ZZ  0.00000
3244     Dipole Oscillator Strength                         0.00000
3245
3246     Occ.    3  b1u ---  Virt.    8  b2u   -0.70614
3247     Occ.    5  b2u ---  Virt.    6  b1u    0.70808
3248
3249              Target root =      1
3250          Target symmetry = none
3251      Ground state energy =   -128.555644860524
3252        Excitation energy =      1.249505504080
3253     Excited state energy =   -127.306139356445
3254
3255
3256    1 smallest eigenvalue differences (eV)
3257--------------------------------------------------------
3258  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
3259--------------------------------------------------------
3260    1    1    5    6 b3g      -0.444     0.806    34.001
3261--------------------------------------------------------
3262
3263  Entering Davidson iterations
3264  Restricted triplet excited states
3265
3266  Iter   NTrls   NConv    DeltaV     DeltaE      Time
3267  ----  ------  ------  ---------  ---------  ---------
3268    1      1       0     0.31E-01   0.10+100        0.1
3269    2      2       0     0.61E-02   0.30E-01        0.1
3270    3      3       1     0.68E-04   0.12E-04        0.1
3271  ----  ------  ------  ---------  ---------  ---------
3272  Convergence criterion met
3273
3274  Ground state ag       -128.555644860524 a.u.
3275
3276  ----------------------------------------------------------------------------
3277  Root   1 triplet b3g            1.189625282 a.u.               32.3714 eV
3278  ----------------------------------------------------------------------------
3279     Transition Moments                    Spin forbidden
3280     Oscillator Strength                   Spin forbidden
3281
3282     Occ.    3  b1u ---  Virt.    8  b2u   -0.70699
3283     Occ.    5  b2u ---  Virt.    6  b1u   -0.70721
3284
3285              Target root =      1
3286          Target symmetry = none
3287      Ground state energy =   -128.555644860524
3288        Excitation energy =      1.189625281682
3289     Excited state energy =   -127.366019578842
3290
3291
3292 Task  times  cpu:        0.7s     wall:        0.8s
3293
3294
3295                                NWChem Input Module
3296                                -------------------
3297
3298
3299
3300                                 NWChem DFT Module
3301                                 -----------------
3302
3303
3304
3305
3306 Summary of "ao basis" -> "ao basis" (cartesian)
3307 ------------------------------------------------------------------------------
3308       Tag                 Description            Shells   Functions and Types
3309 ---------------- ------------------------------  ------  ---------------------
3310 Ne                      user specified              6       15   3s2p1d
3311
3312
3313      Symmetry analysis of basis
3314      --------------------------
3315
3316        ag          6
3317        au          0
3318        b1g         1
3319        b1u         2
3320        b2g         1
3321        b2u         2
3322        b3g         1
3323        b3u         2
3324
3325  Caching 1-el integrals
3326
3327            General Information
3328            -------------------
3329          SCF calculation type: DFT
3330          Wavefunction type:  closed shell.
3331          No. of atoms     :     5
3332          No. of electrons :    10
3333           Alpha electrons :     5
3334            Beta electrons :     5
3335          Charge           :     0
3336          Spin multiplicity:     1
3337          Use of symmetry is: off; symmetry adaption is: on
3338          Maximum number of iterations:  30
3339          AO basis - number of functions:    15
3340                     number of shells:     6
3341          Convergence on energy requested: 1.00D-06
3342          Convergence on density requested: 1.00D-05
3343          Convergence on gradient requested: 5.00D-04
3344
3345              XC Information
3346              --------------
3347                 Perdew 1991   Exchange Functional  1.000
3348
3349             Grid Information
3350             ----------------
3351          Grid used for XC integration:  medium
3352          Radial quadrature: Mura-Knowles
3353          Angular quadrature: Lebedev.
3354          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
3355          ---              ---------- --------- --------- ---------
3356          bq                  0.00        0           0.0         0
3357          Ne                  0.50       49           3.0       434
3358          Grid pruning is: on
3359          Number of quadrature shells:    49
3360          Spatial weights used:  Erf1
3361
3362          Convergence Information
3363          -----------------------
3364          Convergence aids based upon iterative change in
3365          total energy or number of iterations.
3366          Levelshifting, if invoked, occurs when the
3367          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
3368          DIIS, if invoked, will attempt to extrapolate
3369          using up to (NFOCK): 10 stored Fock matrices.
3370
3371                    Damping( 0%)  Levelshifting(0.5)       DIIS
3372                  --------------- ------------------- ---------------
3373          dE  on:    start            ASAP                start
3374          dE off:    2 iters         30 iters            30 iters
3375
3376
3377      Screening Tolerance Information
3378      -------------------------------
3379          Density screening/tol_rho: 1.00D-10
3380          AO Gaussian exp screening on grid/accAOfunc:  14
3381          CD Gaussian exp screening on grid/accCDfunc:  20
3382          XC Gaussian exp screening on grid/accXCfunc:  20
3383          Schwarz screening/accCoul: 1.00D-08
3384
3385
3386      Superposition of Atomic Density Guess
3387      -------------------------------------
3388
3389 Sum of atomic energies:        -128.50462544
3390
3391      Non-variational initial energy
3392      ------------------------------
3393
3394 Total energy =    -128.504625
3395 1-e energy   =    -182.542959
3396 2-e energy   =      54.038334
3397 HOMO         =      -0.852608
3398 LUMO         =       1.078252
3399
3400
3401      Symmetry analysis of molecular orbitals - initial
3402      -------------------------------------------------
3403
3404  Numbering of irreducible representations:
3405
3406     1 ag          2 au          3 b1g         4 b1u         5 b2g
3407     6 b2u         7 b3g         8 b3u
3408
3409  Orbital symmetries:
3410
3411     1 ag          2 ag          3 b1u         4 b3u         5 b2u
3412     6 b1u         7 b3u         8 b2u         9 ag         10 ag
3413    11 b2g        12 b3g        13 b1g        14 ag         15 ag
3414
3415   Time after variat. SCF:      7.8
3416   Time prior to 1st pass:      7.8
3417
3418 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct =  0.0% #cached =100.0%
3419
3420
3421 Integral file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0
3422 Record size in doubles =    65536    No. of integs per rec  =    43688
3423 Max. records in memory =        2    Max. records in file   = ********
3424 No. of bits per label  =        8    No. of bits per value  =       64
3425
3426
3427 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
3428 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
3429 Max. records in memory =      9        Max. recs in file   = *********
3430
3431
3432           Memory utilization after 1st SCF pass:
3433           Heap Space remaining (MW):       12.86            12864077
3434          Stack Space remaining (MW):       13.11            13106992
3435
3436   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
3437 ---------------- ----- ----------------- --------- --------- ---------  ------
3438 d= 0,ls=0.0,diis     1   -128.5326706710 -1.29D+02  1.04D-02  9.41D-02     7.9
3439 d= 0,ls=0.0,diis     2   -128.5327396861 -6.90D-05  6.84D-03  2.91D-02     7.9
3440 d= 0,ls=0.0,diis     3   -128.5339957416 -1.26D-03  2.65D-03  1.12D-02     7.9
3441 d= 0,ls=0.0,diis     4   -128.5347979669 -8.02D-04  8.89D-06  1.37D-07     8.0
3442 d= 0,ls=0.0,diis     5   -128.5347979765 -9.61D-09  6.34D-08  5.04D-12     8.0
3443
3444
3445         Total DFT energy =     -128.534797976512
3446      One electron energy =     -182.263100355785
3447           Coulomb energy =       65.776848978286
3448    Exchange-Corr. energy =      -12.048546599013
3449 Nuclear repulsion energy =        0.000000000000
3450
3451 Numeric. integr. density =        9.999999356807
3452
3453     Total iterative time =      0.2s
3454
3455
3456
3457                  Occupations of the irreducible representations
3458                  ----------------------------------------------
3459
3460                     irrep           alpha         beta
3461                     --------     --------     --------
3462                     ag                2.0          2.0
3463                     au                0.0          0.0
3464                     b1g               0.0          0.0
3465                     b1u               1.0          1.0
3466                     b2g               0.0          0.0
3467                     b2u               1.0          1.0
3468                     b3g               0.0          0.0
3469                     b3u               1.0          1.0
3470
3471
3472                       DFT Final Molecular Orbital Analysis
3473                       ------------------------------------
3474
3475 Vector    1  Occ=2.000000D+00  E=-3.049415D+01  Symmetry=ag
3476              MO Center=  2.2D-19, -5.8D-14, -4.1D-20, r^2= 9.5D-03
3477   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3478  ----- ------------  ---------------      ----- ------------  ---------------
3479     1      0.999112  5 Ne s
3480
3481 Vector    2  Occ=2.000000D+00  E=-1.280217D+00  Symmetry=ag
3482              MO Center=  1.1D-34, -6.0D-30, -6.3D-35, r^2= 2.8D-01
3483   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3484  ----- ------------  ---------------      ----- ------------  ---------------
3485     2      0.564551  5 Ne s                  3      0.532888  5 Ne s
3486     1     -0.260019  5 Ne s
3487
3488 Vector    3  Occ=2.000000D+00  E=-4.441468D-01  Symmetry=b1u
3489              MO Center= -6.5D-18,  3.3D-11, -6.2D-17, r^2= 3.6D-01
3490   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3491  ----- ------------  ---------------      ----- ------------  ---------------
3492     6      0.801396  5 Ne pz                 9      0.334408  5 Ne pz
3493
3494 Vector    4  Occ=2.000000D+00  E=-4.441445D-01  Symmetry=b3u
3495              MO Center=  8.9D-18,  3.3D-11,  7.3D-17, r^2= 3.6D-01
3496   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3497  ----- ------------  ---------------      ----- ------------  ---------------
3498     4      0.801398  5 Ne px                 7      0.334405  5 Ne px
3499
3500 Vector    5  Occ=2.000000D+00  E=-4.441422D-01  Symmetry=b2u
3501              MO Center= -1.5D-17, -3.4D-11, -6.3D-18, r^2= 3.6D-01
3502   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3503  ----- ------------  ---------------      ----- ------------  ---------------
3504     5      0.801399  5 Ne py                 8      0.334403  5 Ne py
3505
3506 Vector    6  Occ=0.000000D+00  E= 8.032235D-01  Symmetry=b1u
3507              MO Center= -2.3D-18,  8.6D-11,  9.2D-16, r^2= 1.1D+00
3508   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3509  ----- ------------  ---------------      ----- ------------  ---------------
3510     9      1.074645  5 Ne pz                 6     -0.790225  5 Ne pz
3511
3512 Vector    7  Occ=0.000000D+00  E= 8.032307D-01  Symmetry=b3u
3513              MO Center= -6.6D-16,  8.6D-11, -3.4D-18, r^2= 1.1D+00
3514   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3515  ----- ------------  ---------------      ----- ------------  ---------------
3516     7      1.074646  5 Ne px                 4     -0.790223  5 Ne px
3517
3518 Vector    8  Occ=0.000000D+00  E= 8.032378D-01  Symmetry=b2u
3519              MO Center=  3.6D-22,  3.9D-14, -3.2D-22, r^2= 1.1D+00
3520   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3521  ----- ------------  ---------------      ----- ------------  ---------------
3522     8      1.074647  5 Ne py                 5     -0.790221  5 Ne py
3523
3524 Vector    9  Occ=0.000000D+00  E= 1.079365D+00  Symmetry=ag
3525              MO Center=  6.5D-16,  2.0D-10, -8.5D-16, r^2= 9.2D-01
3526   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3527  ----- ------------  ---------------      ----- ------------  ---------------
3528     3      2.615992  5 Ne s                  2     -1.480647  5 Ne s
3529    10     -0.543900  5 Ne dxx               13     -0.543901  5 Ne dyy
3530    15     -0.543898  5 Ne dzz
3531
3532 Vector   10  Occ=0.000000D+00  E= 2.642833D+00  Symmetry=ag
3533              MO Center=  1.4D-18, -1.1D-11, -6.0D-18, r^2= 4.1D-01
3534   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3535  ----- ------------  ---------------      ----- ------------  ---------------
3536    15      0.965927  5 Ne dzz               10     -0.707106  5 Ne dxx
3537    13     -0.258817  5 Ne dyy
3538
3539 Vector   11  Occ=0.000000D+00  E= 2.642833D+00  Symmetry=b2g
3540              MO Center=  8.8D-18, -1.1D-26, -7.0D-17, r^2= 4.1D-01
3541   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3542  ----- ------------  ---------------      ----- ------------  ---------------
3543    12      1.732051  5 Ne dxz
3544
3545 Vector   12  Occ=0.000000D+00  E= 2.642835D+00  Symmetry=b3g
3546              MO Center= -7.5D-20, -1.2D-10,  6.3D-18, r^2= 4.1D-01
3547   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3548  ----- ------------  ---------------      ----- ------------  ---------------
3549    14      1.732051  5 Ne dyz
3550
3551 Vector   13  Occ=0.000000D+00  E= 2.642837D+00  Symmetry=b1g
3552              MO Center=  1.5D-17, -1.2D-10, -1.8D-20, r^2= 4.1D-01
3553   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3554  ----- ------------  ---------------      ----- ------------  ---------------
3555    11      1.732051  5 Ne dxy
3556
3557 Vector   14  Occ=0.000000D+00  E= 2.642837D+00  Symmetry=ag
3558              MO Center= -1.4D-18, -1.5D-10,  8.3D-18, r^2= 4.1D-01
3559   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3560  ----- ------------  ---------------      ----- ------------  ---------------
3561    13      0.965925  5 Ne dyy               10     -0.707107  5 Ne dxx
3562    15     -0.258821  5 Ne dzz
3563
3564 Vector   15  Occ=0.000000D+00  E= 4.776807D+00  Symmetry=ag
3565              MO Center=  5.9D-18, -3.2D-13, -9.6D-18, r^2= 5.6D-01
3566   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3567  ----- ------------  ---------------      ----- ------------  ---------------
3568     3      2.654859  5 Ne s                 10     -1.417309  5 Ne dxx
3569    13     -1.417309  5 Ne dyy               15     -1.417308  5 Ne dzz
3570     1     -0.439563  5 Ne s                  2      0.389549  5 Ne s
3571
3572
3573 center of mass
3574 --------------
3575 x =   0.00000000 y =   0.00000000 z =   0.00000000
3576
3577 moments of inertia (a.u.)
3578 ------------------
3579           0.000000000000           0.000000000000           0.000000000000
3580           0.000000000000           0.000000000000           0.000000000000
3581           0.000000000000           0.000000000000           0.000000000000
3582
3583     Multipole analysis of the density
3584     ---------------------------------
3585
3586     L   x y z        total         alpha         beta         nuclear
3587     -   - - -        -----         -----         ----         -------
3588     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
3589
3590     1   1 0 0      0.000000      0.000000      0.000000      0.000000
3591     1   0 1 0      0.000000      0.000000      0.000000      0.000000
3592     1   0 0 1      0.000000      0.000000      0.000000      0.000000
3593
3594     2   2 0 0     -3.226515     -1.613258     -1.613258      0.000000
3595     2   1 1 0      0.000000      0.000000      0.000000      0.000000
3596     2   1 0 1      0.000000      0.000000      0.000000      0.000000
3597     2   0 2 0     -3.226509     -1.613255     -1.613255      0.000000
3598     2   0 1 1      0.000000      0.000000      0.000000      0.000000
3599     2   0 0 2     -3.226521     -1.613260     -1.613260      0.000000
3600
3601
3602 Parallel integral file used       1 records with       0 large values
3603
3604                                NWChem TDDFT Module
3605                                -------------------
3606
3607
3608            General Information
3609            -------------------
3610           No. of orbitals :    30
3611            Alpha orbitals :    15
3612             Beta orbitals :    15
3613        Alpha frozen cores :     0
3614         Beta frozen cores :     0
3615     Alpha frozen virtuals :     0
3616      Beta frozen virtuals :     0
3617         Spin multiplicity :     1
3618    Number of AO functions :    15
3619        Use of symmetry is : off
3620      Symmetry adaption is : on
3621         Schwarz screening : 0.10D-07
3622
3623              XC Information
3624              --------------
3625          Perdew 1991   Exchange Functional   1.00
3626
3627             TDDFT Information
3628             -----------------
3629          Calculation type : Tamm-Dancoff TDDFT
3630         Wavefunction type : Restricted singlets & triplets
3631          No. of electrons :    10
3632           Alpha electrons :     5
3633            Beta electrons :     5
3634              No. of roots :     1
3635          Max subspacesize :  4200
3636            Max iterations :   100
3637               Target root :     1
3638           Target symmetry : none
3639      Symmetry restriction : off
3640                 Algorithm : Optimal
3641        Davidson threshold : 0.10D-03
3642
3643            Memory Information
3644            ------------------
3645          Available GA space size is          26214175 doubles
3646          Available MA space size is          26213013 doubles
3647          Length of a trial vector is           50
3648          Algorithm : Incore multiple tensor contraction
3649          Estimated peak GA usage is            632525 doubles
3650          Estimated peak MA usage is               600 doubles
3651
3652    1 smallest eigenvalue differences (eV)
3653--------------------------------------------------------
3654  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
3655--------------------------------------------------------
3656    1    1    5    6 b3g      -0.444     0.803    33.943
3657--------------------------------------------------------
3658
3659  Entering Davidson iterations
3660  Restricted singlet excited states
3661
3662  Iter   NTrls   NConv    DeltaV     DeltaE      Time
3663  ----  ------  ------  ---------  ---------  ---------
3664    1      1       0     0.15E-01   0.10+100        0.1
3665    2      2       0     0.99E-02   0.49E-02        0.1
3666    3      3       1     0.12E-05   0.36E-04        0.1
3667  ----  ------  ------  ---------  ---------  ---------
3668  Convergence criterion met
3669
3670  Ground state ag       -128.534797976512 a.u.
3671
3672  ----------------------------------------------------------------------------
3673  Root   1 singlet b3g            1.247375176 a.u.               33.9428 eV
3674  ----------------------------------------------------------------------------
3675     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
3676     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
3677     Transition Moments   YY  0.00000  YZ -0.00058  ZZ  0.00000
3678     Dipole Oscillator Strength                         0.00000
3679
3680     Occ.    3  b1u ---  Virt.    8  b2u   -0.70643
3681     Occ.    5  b2u ---  Virt.    6  b1u    0.70779
3682
3683              Target root =      1
3684          Target symmetry = none
3685      Ground state energy =   -128.534797976512
3686        Excitation energy =      1.247375175838
3687     Excited state energy =   -127.287422800673
3688
3689
3690    1 smallest eigenvalue differences (eV)
3691--------------------------------------------------------
3692  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
3693--------------------------------------------------------
3694    1    1    5    6 b3g      -0.444     0.803    33.943
3695--------------------------------------------------------
3696
3697  Entering Davidson iterations
3698  Restricted triplet excited states
3699
3700  Iter   NTrls   NConv    DeltaV     DeltaE      Time
3701  ----  ------  ------  ---------  ---------  ---------
3702    1      1       0     0.30E-01   0.10+100        0.1
3703    2      2       0     0.60E-02   0.29E-01        0.1
3704    3      3       1     0.67E-04   0.11E-04        0.1
3705  ----  ------  ------  ---------  ---------  ---------
3706  Convergence criterion met
3707
3708  Ground state ag       -128.534797976512 a.u.
3709
3710  ----------------------------------------------------------------------------
3711  Root   1 triplet b3g            1.190375280 a.u.               32.3918 eV
3712  ----------------------------------------------------------------------------
3713     Transition Moments                    Spin forbidden
3714     Oscillator Strength                   Spin forbidden
3715
3716     Occ.    3  b1u ---  Virt.    8  b2u   -0.70698
3717     Occ.    5  b2u ---  Virt.    6  b1u   -0.70722
3718
3719              Target root =      1
3720          Target symmetry = none
3721      Ground state energy =   -128.534797976512
3722        Excitation energy =      1.190375279553
3723     Excited state energy =   -127.344422696959
3724
3725
3726 Task  times  cpu:        0.7s     wall:        0.8s
3727
3728
3729                                NWChem Input Module
3730                                -------------------
3731
3732
3733
3734                                 NWChem DFT Module
3735                                 -----------------
3736
3737
3738
3739
3740 Summary of "ao basis" -> "ao basis" (cartesian)
3741 ------------------------------------------------------------------------------
3742       Tag                 Description            Shells   Functions and Types
3743 ---------------- ------------------------------  ------  ---------------------
3744 Ne                      user specified              6       15   3s2p1d
3745
3746
3747      Symmetry analysis of basis
3748      --------------------------
3749
3750        ag          6
3751        au          0
3752        b1g         1
3753        b1u         2
3754        b2g         1
3755        b2u         2
3756        b3g         1
3757        b3u         2
3758
3759  int_init: cando_txs set to always be  F
3760  Caching 1-el integrals
3761
3762            General Information
3763            -------------------
3764          SCF calculation type: DFT
3765          Wavefunction type:  closed shell.
3766          No. of atoms     :     5
3767          No. of electrons :    10
3768           Alpha electrons :     5
3769            Beta electrons :     5
3770          Charge           :     0
3771          Spin multiplicity:     1
3772          Use of symmetry is: off; symmetry adaption is: on
3773          Maximum number of iterations:  30
3774          This is a Direct SCF calculation.
3775          AO basis - number of functions:    15
3776                     number of shells:     6
3777          Convergence on energy requested: 1.00D-06
3778          Convergence on density requested: 1.00D-05
3779          Convergence on gradient requested: 5.00D-04
3780
3781              XC Information
3782              --------------
3783                     Hartree-Fock (Exact) Exchange  1.000
3784                   LC-BNL 2007 Exchange Functional  1.000 local
3785
3786           Range-Separation Parameters
3787           ---------------------------
3788           Alpha           :  0.00
3789           Beta            :  1.00
3790           Gamma           :  0.50
3791           Short-Range HF  :     F
3792
3793             Grid Information
3794             ----------------
3795          Grid used for XC integration:  medium
3796          Radial quadrature: Mura-Knowles
3797          Angular quadrature: Lebedev.
3798          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
3799          ---              ---------- --------- --------- ---------
3800          bq                  0.00        0           0.0         0
3801          Ne                  0.50       49           3.0       434
3802          Grid pruning is: on
3803          Number of quadrature shells:    49
3804          Spatial weights used:  Erf1
3805
3806          Convergence Information
3807          -----------------------
3808          Convergence aids based upon iterative change in
3809          total energy or number of iterations.
3810          Levelshifting, if invoked, occurs when the
3811          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
3812          DIIS, if invoked, will attempt to extrapolate
3813          using up to (NFOCK): 10 stored Fock matrices.
3814
3815                    Damping( 0%)  Levelshifting(0.5)       DIIS
3816                  --------------- ------------------- ---------------
3817          dE  on:    start            ASAP                start
3818          dE off:    2 iters         30 iters            30 iters
3819
3820
3821      Screening Tolerance Information
3822      -------------------------------
3823          Density screening/tol_rho: 1.00D-10
3824          AO Gaussian exp screening on grid/accAOfunc:  14
3825          CD Gaussian exp screening on grid/accCDfunc:  20
3826          XC Gaussian exp screening on grid/accXCfunc:  20
3827          Schwarz screening/accCoul: 1.00D-08
3828
3829
3830      Superposition of Atomic Density Guess
3831      -------------------------------------
3832
3833 Sum of atomic energies:        -128.50462544
3834
3835      Non-variational initial energy
3836      ------------------------------
3837
3838 Total energy =    -128.504625
3839 1-e energy   =    -182.542959
3840 2-e energy   =      54.038334
3841 HOMO         =      -0.852608
3842 LUMO         =       1.078252
3843
3844
3845      Symmetry analysis of molecular orbitals - initial
3846      -------------------------------------------------
3847
3848  Numbering of irreducible representations:
3849
3850     1 ag          2 au          3 b1g         4 b1u         5 b2g
3851     6 b2u         7 b3g         8 b3u
3852
3853  Orbital symmetries:
3854
3855     1 ag          2 ag          3 b1u         4 b3u         5 b2u
3856     6 b1u         7 b3u         8 b2u         9 ag         10 ag
3857    11 b2g        12 b3g        13 b1g        14 ag         15 ag
3858
3859   Time after variat. SCF:      8.5
3860   Time prior to 1st pass:      8.5
3861
3862 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
3863 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
3864 Max. records in memory =      9        Max. recs in file   = *********
3865
3866
3867           Memory utilization after 1st SCF pass:
3868           Heap Space remaining (MW):       13.00            12996024
3869          Stack Space remaining (MW):       13.11            13106992
3870
3871   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
3872 ---------------- ----- ----------------- --------- --------- ---------  ------
3873 d= 0,ls=0.0,diis     1   -127.6838862826 -1.28D+02  1.26D-02  3.11D-01     8.6
3874 d= 0,ls=0.0,diis     2   -127.6879037033 -4.02D-03  5.87D-03  2.78D-02     8.6
3875 d= 0,ls=0.0,diis     3   -127.6893519587 -1.45D-03  2.02D-03  7.05D-03     8.6
3876 d= 0,ls=0.0,diis     4   -127.6898222344 -4.70D-04  8.65D-05  1.72D-06     8.7
3877 d= 0,ls=0.0,diis     5   -127.6898224035 -1.69D-07  1.61D-06  5.91D-09     8.7
3878
3879
3880         Total DFT energy =     -127.689822403498
3881      One electron energy =     -182.089329294274
3882           Coulomb energy =       65.573214057273
3883    Exchange-Corr. energy =      -11.173707166498
3884 Nuclear repulsion energy =        0.000000000000
3885
3886 Numeric. integr. density =        9.999999351190
3887
3888     Total iterative time =      0.2s
3889
3890
3891
3892                  Occupations of the irreducible representations
3893                  ----------------------------------------------
3894
3895                     irrep           alpha         beta
3896                     --------     --------     --------
3897                     ag                2.0          2.0
3898                     au                0.0          0.0
3899                     b1g               0.0          0.0
3900                     b1u               1.0          1.0
3901                     b2g               0.0          0.0
3902                     b2u               1.0          1.0
3903                     b3g               0.0          0.0
3904                     b3u               1.0          1.0
3905
3906
3907                       DFT Final Molecular Orbital Analysis
3908                       ------------------------------------
3909
3910 Vector    1  Occ=2.000000D+00  E=-3.051305D+01  Symmetry=ag
3911              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.6D-03
3912   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3913  ----- ------------  ---------------      ----- ------------  ---------------
3914     1      0.997556  5 Ne s
3915
3916 Vector    2  Occ=2.000000D+00  E=-1.545461D+00  Symmetry=ag
3917              MO Center=  5.0D-16,  1.7D-13,  4.5D-16, r^2= 2.8D-01
3918   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3919  ----- ------------  ---------------      ----- ------------  ---------------
3920     3      0.551888  5 Ne s                  2      0.546891  5 Ne s
3921     1     -0.260446  5 Ne s
3922
3923 Vector    3  Occ=2.000000D+00  E=-6.842429D-01  Symmetry=b1u
3924              MO Center= -2.7D-17, -1.2D-12, -5.0D-16, r^2= 3.6D-01
3925   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3926  ----- ------------  ---------------      ----- ------------  ---------------
3927     6      0.800321  5 Ne pz                 9      0.335868  5 Ne pz
3928
3929 Vector    4  Occ=2.000000D+00  E=-6.842407D-01  Symmetry=b3u
3930              MO Center= -5.4D-16, -1.9D-27, -2.4D-25, r^2= 3.6D-01
3931   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3932  ----- ------------  ---------------      ----- ------------  ---------------
3933     4      0.800323  5 Ne px                 7      0.335866  5 Ne px
3934
3935 Vector    5  Occ=2.000000D+00  E=-6.842385D-01  Symmetry=b2u
3936              MO Center= -5.0D-19,  4.8D-14,  3.3D-18, r^2= 3.6D-01
3937   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3938  ----- ------------  ---------------      ----- ------------  ---------------
3939     5      0.800325  5 Ne py                 8      0.335863  5 Ne py
3940
3941 Vector    6  Occ=0.000000D+00  E= 9.905252D-01  Symmetry=b1u
3942              MO Center=  2.4D-17, -2.9D-12,  2.5D-17, r^2= 1.1D+00
3943   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3944  ----- ------------  ---------------      ----- ------------  ---------------
3945     9      1.074190  5 Ne pz                 6     -0.791313  5 Ne pz
3946
3947 Vector    7  Occ=0.000000D+00  E= 9.905323D-01  Symmetry=b3u
3948              MO Center=  4.9D-17, -2.2D-28, -4.1D-27, r^2= 1.1D+00
3949   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3950  ----- ------------  ---------------      ----- ------------  ---------------
3951     7      1.074190  5 Ne px                 4     -0.791312  5 Ne px
3952
3953 Vector    8  Occ=0.000000D+00  E= 9.905393D-01  Symmetry=b2u
3954              MO Center=  7.7D-30, -1.3D-14, -7.6D-24, r^2= 1.1D+00
3955   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3956  ----- ------------  ---------------      ----- ------------  ---------------
3957     8      1.074191  5 Ne py                 5     -0.791310  5 Ne py
3958
3959 Vector    9  Occ=0.000000D+00  E= 1.272727D+00  Symmetry=ag
3960              MO Center= -5.8D-27, -5.4D-12, -1.2D-16, r^2= 9.2D-01
3961   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3962  ----- ------------  ---------------      ----- ------------  ---------------
3963     3      2.634073  5 Ne s                  2     -1.483105  5 Ne s
3964    10     -0.556732  5 Ne dxx               13     -0.556733  5 Ne dyy
3965    15     -0.556731  5 Ne dzz
3966
3967 Vector   10  Occ=0.000000D+00  E= 2.866842D+00  Symmetry=ag
3968              MO Center= -9.8D-33,  3.5D-13,  2.6D-17, r^2= 4.1D-01
3969   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3970  ----- ------------  ---------------      ----- ------------  ---------------
3971    15      0.965927  5 Ne dzz               10     -0.707106  5 Ne dxx
3972    13     -0.258817  5 Ne dyy
3973
3974 Vector   11  Occ=0.000000D+00  E= 2.866842D+00  Symmetry=b2g
3975              MO Center=  2.4D-18, -1.6D-33,  4.0D-33, r^2= 4.1D-01
3976   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3977  ----- ------------  ---------------      ----- ------------  ---------------
3978    12      1.732051  5 Ne dxz
3979
3980 Vector   12  Occ=0.000000D+00  E= 2.866844D+00  Symmetry=b3g
3981              MO Center=  2.4D-28,  4.1D-12, -3.3D-18, r^2= 4.1D-01
3982   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3983  ----- ------------  ---------------      ----- ------------  ---------------
3984    14      1.732051  5 Ne dyz
3985
3986 Vector   13  Occ=0.000000D+00  E= 2.866846D+00  Symmetry=b1g
3987              MO Center=  5.1D-19, -2.8D-28, -4.4D-28, r^2= 4.1D-01
3988   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3989  ----- ------------  ---------------      ----- ------------  ---------------
3990    11      1.732051  5 Ne dxy
3991
3992 Vector   14  Occ=0.000000D+00  E= 2.866846D+00  Symmetry=ag
3993              MO Center= -1.0D-20,  4.8D-12, -2.9D-18, r^2= 4.1D-01
3994   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
3995  ----- ------------  ---------------      ----- ------------  ---------------
3996    13      0.965925  5 Ne dyy               10     -0.707108  5 Ne dxx
3997    15     -0.258821  5 Ne dzz
3998
3999 Vector   15  Occ=0.000000D+00  E= 5.033895D+00  Symmetry=ag
4000              MO Center=  2.1D-28,  2.2D-14,  1.3D-16, r^2= 5.5D-01
4001   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4002  ----- ------------  ---------------      ----- ------------  ---------------
4003     3      2.633018  5 Ne s                 10     -1.412320  5 Ne dxx
4004    13     -1.412320  5 Ne dyy               15     -1.412319  5 Ne dzz
4005     1     -0.442841  5 Ne s                  2      0.405024  5 Ne s
4006
4007
4008 center of mass
4009 --------------
4010 x =   0.00000000 y =   0.00000000 z =   0.00000000
4011
4012 moments of inertia (a.u.)
4013 ------------------
4014           0.000000000000           0.000000000000           0.000000000000
4015           0.000000000000           0.000000000000           0.000000000000
4016           0.000000000000           0.000000000000           0.000000000000
4017
4018     Multipole analysis of the density
4019     ---------------------------------
4020
4021     L   x y z        total         alpha         beta         nuclear
4022     -   - - -        -----         -----         ----         -------
4023     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
4024
4025     1   1 0 0      0.000000      0.000000      0.000000      0.000000
4026     1   0 1 0      0.000000      0.000000      0.000000      0.000000
4027     1   0 0 1      0.000000      0.000000      0.000000      0.000000
4028
4029     2   2 0 0     -3.249023     -1.624511     -1.624511      0.000000
4030     2   1 1 0      0.000000      0.000000      0.000000      0.000000
4031     2   1 0 1      0.000000      0.000000      0.000000      0.000000
4032     2   0 2 0     -3.249017     -1.624508     -1.624508      0.000000
4033     2   0 1 1      0.000000      0.000000      0.000000      0.000000
4034     2   0 0 2     -3.249028     -1.624514     -1.624514      0.000000
4035
4036  int_init: cando_txs set to always be  F
4037                                NWChem TDDFT Module
4038                                -------------------
4039
4040
4041            General Information
4042            -------------------
4043           No. of orbitals :    30
4044            Alpha orbitals :    15
4045             Beta orbitals :    15
4046        Alpha frozen cores :     0
4047         Beta frozen cores :     0
4048     Alpha frozen virtuals :     0
4049      Beta frozen virtuals :     0
4050         Spin multiplicity :     1
4051    Number of AO functions :    15
4052        Use of symmetry is : off
4053      Symmetry adaption is : on
4054         Schwarz screening : 0.10D-07
4055
4056              XC Information
4057              --------------
4058              Hartree-Fock (Exact) Exchange   1.00
4059            LC-BNL 2007 Exchange Functional   1.00 local
4060
4061             TDDFT Information
4062             -----------------
4063          Calculation type : Tamm-Dancoff TDDFT
4064         Wavefunction type : Restricted singlets & triplets
4065          No. of electrons :    10
4066           Alpha electrons :     5
4067            Beta electrons :     5
4068              No. of roots :     1
4069          Max subspacesize :  4200
4070            Max iterations :   100
4071               Target root :     1
4072           Target symmetry : none
4073      Symmetry restriction : off
4074                 Algorithm : Optimal
4075        Davidson threshold : 0.10D-03
4076
4077            Memory Information
4078            ------------------
4079          Available GA space size is          26214175 doubles
4080          Available MA space size is          26213876 doubles
4081          Length of a trial vector is           50
4082          Algorithm : Incore multiple tensor contraction
4083          Estimated peak GA usage is            632525 doubles
4084          Estimated peak MA usage is               600 doubles
4085
4086    1 smallest eigenvalue differences (eV)
4087--------------------------------------------------------
4088  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
4089--------------------------------------------------------
4090    1    1    5    6 b3g      -0.684     0.991    45.573
4091--------------------------------------------------------
4092
4093  Entering Davidson iterations
4094  Restricted singlet excited states
4095
4096  Iter   NTrls   NConv    DeltaV     DeltaE      Time
4097  ----  ------  ------  ---------  ---------  ---------
4098    1      1       0     0.22E-01   0.10+100        0.1
4099    2      2       0     0.62E-01   0.23E-02        0.1
4100    3      3       0     0.75E-02   0.99E-02        0.1
4101    4      4       1     0.38E-09   0.18E-05        0.1
4102  ----  ------  ------  ---------  ---------  ---------
4103  Convergence criterion met
4104
4105  Ground state ag       -127.689822403498 a.u.
4106
4107  ----------------------------------------------------------------------------
4108  Root   1 singlet b3g            1.265292802 a.u.               34.4304 eV
4109  ----------------------------------------------------------------------------
4110     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
4111     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
4112     Transition Moments   YY  0.00000  YZ  0.00023  ZZ  0.00000
4113     Dipole Oscillator Strength                         0.00000
4114
4115     Occ.    3  b1u ---  Virt.    8  b2u    0.70683
4116     Occ.    5  b2u ---  Virt.    6  b1u   -0.70738
4117
4118              Target root =      1
4119          Target symmetry = none
4120      Ground state energy =   -127.689822403498
4121        Excitation energy =      1.265292801645
4122     Excited state energy =   -126.424529601853
4123
4124
4125    1 smallest eigenvalue differences (eV)
4126--------------------------------------------------------
4127  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
4128--------------------------------------------------------
4129    1    1    5    6 b3g      -0.684     0.991    45.573
4130--------------------------------------------------------
4131
4132  Entering Davidson iterations
4133  Restricted triplet excited states
4134
4135  Iter   NTrls   NConv    DeltaV     DeltaE      Time
4136  ----  ------  ------  ---------  ---------  ---------
4137    1      1       0     0.22E-01   0.10+100        0.1
4138    2      2       0     0.41E-01   0.21E-01        0.1
4139    3      3       0     0.46E-02   0.39E-03        0.1
4140    4      4       1     0.87E-10   0.72E-06        0.1
4141  ----  ------  ------  ---------  ---------  ---------
4142  Convergence criterion met
4143
4144  Ground state ag       -127.689822403498 a.u.
4145
4146  ----------------------------------------------------------------------------
4147  Root   1 triplet b3g            1.222604930 a.u.               33.2688 eV
4148  ----------------------------------------------------------------------------
4149     Transition Moments                    Spin forbidden
4150     Oscillator Strength                   Spin forbidden
4151
4152     Occ.    3  b1u ---  Virt.    8  b2u   -0.70695
4153     Occ.    5  b2u ---  Virt.    6  b1u   -0.70726
4154
4155              Target root =      1
4156          Target symmetry = none
4157      Ground state energy =   -127.689822403498
4158        Excitation energy =      1.222604929620
4159     Excited state energy =   -126.467217473878
4160
4161
4162 Task  times  cpu:        1.1s     wall:        1.1s
4163
4164
4165                                NWChem Input Module
4166                                -------------------
4167
4168
4169
4170                                 NWChem DFT Module
4171                                 -----------------
4172
4173
4174
4175
4176 Summary of "ao basis" -> "ao basis" (cartesian)
4177 ------------------------------------------------------------------------------
4178       Tag                 Description            Shells   Functions and Types
4179 ---------------- ------------------------------  ------  ---------------------
4180 Ne                      user specified              6       15   3s2p1d
4181
4182
4183      Symmetry analysis of basis
4184      --------------------------
4185
4186        ag          6
4187        au          0
4188        b1g         1
4189        b1u         2
4190        b2g         1
4191        b2u         2
4192        b3g         1
4193        b3u         2
4194
4195  int_init: cando_txs set to always be  F
4196  Caching 1-el integrals
4197
4198            General Information
4199            -------------------
4200          SCF calculation type: DFT
4201          Wavefunction type:  closed shell.
4202          No. of atoms     :     5
4203          No. of electrons :    10
4204           Alpha electrons :     5
4205            Beta electrons :     5
4206          Charge           :     0
4207          Spin multiplicity:     1
4208          Use of symmetry is: off; symmetry adaption is: on
4209          Maximum number of iterations:  30
4210          This is a Direct SCF calculation.
4211          AO basis - number of functions:    15
4212                     number of shells:     6
4213          Convergence on energy requested: 1.00D-06
4214          Convergence on density requested: 1.00D-05
4215          Convergence on gradient requested: 5.00D-04
4216
4217              XC Information
4218              --------------
4219                     Hartree-Fock (Exact) Exchange  1.000
4220                   CAM-Becke88 Exchange Functional  1.000
4221
4222           Range-Separation Parameters
4223           ---------------------------
4224           Alpha           :  0.19
4225           Beta            :  0.46
4226           Gamma           :  0.33
4227           Short-Range HF  :     F
4228
4229             Grid Information
4230             ----------------
4231          Grid used for XC integration:  medium
4232          Radial quadrature: Mura-Knowles
4233          Angular quadrature: Lebedev.
4234          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
4235          ---              ---------- --------- --------- ---------
4236          bq                  0.00        0           0.0         0
4237          Ne                  0.50       49           3.0       434
4238          Grid pruning is: on
4239          Number of quadrature shells:    49
4240          Spatial weights used:  Erf1
4241
4242          Convergence Information
4243          -----------------------
4244          Convergence aids based upon iterative change in
4245          total energy or number of iterations.
4246          Levelshifting, if invoked, occurs when the
4247          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
4248          DIIS, if invoked, will attempt to extrapolate
4249          using up to (NFOCK): 10 stored Fock matrices.
4250
4251                    Damping( 0%)  Levelshifting(0.5)       DIIS
4252                  --------------- ------------------- ---------------
4253          dE  on:    start            ASAP                start
4254          dE off:    2 iters         30 iters            30 iters
4255
4256
4257      Screening Tolerance Information
4258      -------------------------------
4259          Density screening/tol_rho: 1.00D-10
4260          AO Gaussian exp screening on grid/accAOfunc:  14
4261          CD Gaussian exp screening on grid/accCDfunc:  20
4262          XC Gaussian exp screening on grid/accXCfunc:  20
4263          Schwarz screening/accCoul: 1.00D-08
4264
4265
4266      Superposition of Atomic Density Guess
4267      -------------------------------------
4268
4269 Sum of atomic energies:        -128.50462544
4270
4271      Non-variational initial energy
4272      ------------------------------
4273
4274 Total energy =    -128.504625
4275 1-e energy   =    -182.542959
4276 2-e energy   =      54.038334
4277 HOMO         =      -0.852608
4278 LUMO         =       1.078252
4279
4280
4281      Symmetry analysis of molecular orbitals - initial
4282      -------------------------------------------------
4283
4284  Numbering of irreducible representations:
4285
4286     1 ag          2 au          3 b1g         4 b1u         5 b2g
4287     6 b2u         7 b3g         8 b3u
4288
4289  Orbital symmetries:
4290
4291     1 ag          2 ag          3 b1u         4 b3u         5 b2u
4292     6 b1u         7 b3u         8 b2u         9 ag         10 ag
4293    11 b2g        12 b3g        13 b1g        14 ag         15 ag
4294
4295   Time after variat. SCF:      9.6
4296   Time prior to 1st pass:      9.6
4297
4298 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
4299 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
4300 Max. records in memory =      9        Max. recs in file   = *********
4301
4302
4303           Memory utilization after 1st SCF pass:
4304           Heap Space remaining (MW):       13.00            12996024
4305          Stack Space remaining (MW):       13.11            13106992
4306
4307   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
4308 ---------------- ----- ----------------- --------- --------- ---------  ------
4309 d= 0,ls=0.0,diis     1   -128.4718460434 -1.28D+02  8.13D-03  6.59D-02     9.7
4310 d= 0,ls=0.0,diis     2   -128.4727240065 -8.78D-04  3.79D-03  1.13D-02     9.7
4311 d= 0,ls=0.0,diis     3   -128.4733320023 -6.08D-04  1.26D-03  2.56D-03     9.8
4312 d= 0,ls=0.0,diis     4   -128.4735106051 -1.79D-04  1.37D-05  3.83D-08     9.8
4313 d= 0,ls=0.0,diis     5   -128.4735106094 -4.31D-09  8.15D-07  1.20D-09     9.9
4314
4315
4316         Total DFT energy =     -128.473510609389
4317      One electron energy =     -182.290879592957
4318           Coulomb energy =       65.809201351473
4319    Exchange-Corr. energy =      -11.991832367905
4320 Nuclear repulsion energy =        0.000000000000
4321
4322 Numeric. integr. density =        9.999999360434
4323
4324     Total iterative time =      0.3s
4325
4326
4327
4328                  Occupations of the irreducible representations
4329                  ----------------------------------------------
4330
4331                     irrep           alpha         beta
4332                     --------     --------     --------
4333                     ag                2.0          2.0
4334                     au                0.0          0.0
4335                     b1g               0.0          0.0
4336                     b1u               1.0          1.0
4337                     b2g               0.0          0.0
4338                     b2u               1.0          1.0
4339                     b3g               0.0          0.0
4340                     b3u               1.0          1.0
4341
4342
4343                       DFT Final Molecular Orbital Analysis
4344                       ------------------------------------
4345
4346 Vector    1  Occ=2.000000D+00  E=-3.100126D+01  Symmetry=ag
4347              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.5D-03
4348   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4349  ----- ------------  ---------------      ----- ------------  ---------------
4350     1      0.999332  5 Ne s
4351
4352 Vector    2  Occ=2.000000D+00  E=-1.489237D+00  Symmetry=ag
4353              MO Center= -1.1D-17, -2.0D-12,  1.7D-17, r^2= 2.8D-01
4354   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4355  ----- ------------  ---------------      ----- ------------  ---------------
4356     2      0.564460  5 Ne s                  3      0.529835  5 Ne s
4357     1     -0.259505  5 Ne s
4358
4359 Vector    3  Occ=2.000000D+00  E=-6.007625D-01  Symmetry=b1u
4360              MO Center= -1.0D-35, -3.2D-34, -2.1D-17, r^2= 3.6D-01
4361   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4362  ----- ------------  ---------------      ----- ------------  ---------------
4363     6      0.802099  5 Ne pz                 9      0.333451  5 Ne pz
4364
4365 Vector    4  Occ=2.000000D+00  E=-6.007604D-01  Symmetry=b3u
4366              MO Center=  1.4D-17,  2.9D-33,  6.6D-36, r^2= 3.6D-01
4367   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4368  ----- ------------  ---------------      ----- ------------  ---------------
4369     4      0.802100  5 Ne px                 7      0.333449  5 Ne px
4370
4371 Vector    5  Occ=2.000000D+00  E=-6.007583D-01  Symmetry=b2u
4372              MO Center= -2.4D-18,  1.1D-10, -9.2D-19, r^2= 3.6D-01
4373   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4374  ----- ------------  ---------------      ----- ------------  ---------------
4375     5      0.802102  5 Ne py                 8      0.333447  5 Ne py
4376
4377 Vector    6  Occ=0.000000D+00  E= 9.248848D-01  Symmetry=b1u
4378              MO Center= -6.9D-18, -7.2D-10,  4.7D-16, r^2= 1.1D+00
4379   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4380  ----- ------------  ---------------      ----- ------------  ---------------
4381     9      1.074942  5 Ne pz                 6     -0.789512  5 Ne pz
4382
4383 Vector    7  Occ=0.000000D+00  E= 9.248919D-01  Symmetry=b3u
4384              MO Center= -5.8D-16, -7.2D-10, -2.1D-17, r^2= 1.1D+00
4385   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4386  ----- ------------  ---------------      ----- ------------  ---------------
4387     7      1.074943  5 Ne px                 4     -0.789510  5 Ne px
4388
4389 Vector    8  Occ=0.000000D+00  E= 9.248989D-01  Symmetry=b2u
4390              MO Center=  4.5D-22,  2.4D-12, -6.8D-22, r^2= 1.1D+00
4391   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4392  ----- ------------  ---------------      ----- ------------  ---------------
4393     8      1.074944  5 Ne py                 5     -0.789508  5 Ne py
4394
4395 Vector    9  Occ=0.000000D+00  E= 1.196607D+00  Symmetry=ag
4396              MO Center=  5.8D-16, -1.5D-09, -4.5D-16, r^2= 9.3D-01
4397   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4398  ----- ------------  ---------------      ----- ------------  ---------------
4399     3      2.632737  5 Ne s                  2     -1.478059  5 Ne s
4400    10     -0.552800  5 Ne dxx               13     -0.552802  5 Ne dyy
4401    15     -0.552799  5 Ne dzz
4402
4403 Vector   10  Occ=0.000000D+00  E= 2.792250D+00  Symmetry=ag
4404              MO Center= -8.6D-18,  8.9D-11, -1.2D-17, r^2= 4.1D-01
4405   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4406  ----- ------------  ---------------      ----- ------------  ---------------
4407    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
4408    13     -0.258819  5 Ne dyy
4409
4410 Vector   11  Occ=0.000000D+00  E= 2.792250D+00  Symmetry=b2g
4411              MO Center=  6.7D-18, -1.7D-26,  2.1D-17, r^2= 4.1D-01
4412   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4413  ----- ------------  ---------------      ----- ------------  ---------------
4414    12      1.732051  5 Ne dxz
4415
4416 Vector   12  Occ=0.000000D+00  E= 2.792252D+00  Symmetry=b3g
4417              MO Center=  1.2D-19,  7.2D-10,  7.1D-19, r^2= 4.1D-01
4418   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4419  ----- ------------  ---------------      ----- ------------  ---------------
4420    14      1.732051  5 Ne dyz
4421
4422 Vector   13  Occ=0.000000D+00  E= 2.792254D+00  Symmetry=b1g
4423              MO Center=  2.4D-18,  7.2D-10,  6.9D-20, r^2= 4.1D-01
4424   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4425  ----- ------------  ---------------      ----- ------------  ---------------
4426    11      1.732051  5 Ne dxy
4427
4428 Vector   14  Occ=0.000000D+00  E= 2.792254D+00  Symmetry=ag
4429              MO Center= -1.1D-17,  1.2D-09, -2.3D-18, r^2= 4.1D-01
4430   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4431  ----- ------------  ---------------      ----- ------------  ---------------
4432    13      0.965924  5 Ne dyy               10     -0.707109  5 Ne dxx
4433    15     -0.258819  5 Ne dzz
4434
4435 Vector   15  Occ=0.000000D+00  E= 4.962084D+00  Symmetry=ag
4436              MO Center=  1.3D-17,  9.3D-12, -1.8D-18, r^2= 5.6D-01
4437   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4438  ----- ------------  ---------------      ----- ------------  ---------------
4439     3      2.638867  5 Ne s                 10     -1.413860  5 Ne dxx
4440    13     -1.413861  5 Ne dyy               15     -1.413860  5 Ne dzz
4441     1     -0.439411  5 Ne s                  2      0.399395  5 Ne s
4442
4443
4444 center of mass
4445 --------------
4446 x =   0.00000000 y =   0.00000000 z =   0.00000000
4447
4448 moments of inertia (a.u.)
4449 ------------------
4450           0.000000000000           0.000000000000           0.000000000000
4451           0.000000000000           0.000000000000           0.000000000000
4452           0.000000000000           0.000000000000           0.000000000000
4453
4454     Multipole analysis of the density
4455     ---------------------------------
4456
4457     L   x y z        total         alpha         beta         nuclear
4458     -   - - -        -----         -----         ----         -------
4459     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
4460
4461     1   1 0 0      0.000000      0.000000      0.000000      0.000000
4462     1   0 1 0      0.000000      0.000000      0.000000      0.000000
4463     1   0 0 1      0.000000      0.000000      0.000000      0.000000
4464
4465     2   2 0 0     -3.221006     -1.610503     -1.610503      0.000000
4466     2   1 1 0      0.000000      0.000000      0.000000      0.000000
4467     2   1 0 1      0.000000      0.000000      0.000000      0.000000
4468     2   0 2 0     -3.221000     -1.610500     -1.610500      0.000000
4469     2   0 1 1      0.000000      0.000000      0.000000      0.000000
4470     2   0 0 2     -3.221012     -1.610506     -1.610506      0.000000
4471
4472  int_init: cando_txs set to always be  F
4473                                NWChem TDDFT Module
4474                                -------------------
4475
4476
4477            General Information
4478            -------------------
4479           No. of orbitals :    30
4480            Alpha orbitals :    15
4481             Beta orbitals :    15
4482        Alpha frozen cores :     0
4483         Beta frozen cores :     0
4484     Alpha frozen virtuals :     0
4485      Beta frozen virtuals :     0
4486         Spin multiplicity :     1
4487    Number of AO functions :    15
4488        Use of symmetry is : off
4489      Symmetry adaption is : on
4490         Schwarz screening : 0.10D-07
4491
4492              XC Information
4493              --------------
4494              Hartree-Fock (Exact) Exchange   1.00
4495            CAM-Becke88 Exchange Functional   1.00
4496
4497             TDDFT Information
4498             -----------------
4499          Calculation type : Tamm-Dancoff TDDFT
4500         Wavefunction type : Restricted singlets & triplets
4501          No. of electrons :    10
4502           Alpha electrons :     5
4503            Beta electrons :     5
4504              No. of roots :     1
4505          Max subspacesize :  4200
4506            Max iterations :   100
4507               Target root :     1
4508           Target symmetry : none
4509      Symmetry restriction : off
4510                 Algorithm : Optimal
4511        Davidson threshold : 0.10D-03
4512
4513            Memory Information
4514            ------------------
4515          Available GA space size is          26214175 doubles
4516          Available MA space size is          26213876 doubles
4517          Length of a trial vector is           50
4518          Algorithm : Incore multiple tensor contraction
4519          Estimated peak GA usage is            632525 doubles
4520          Estimated peak MA usage is               600 doubles
4521
4522    1 smallest eigenvalue differences (eV)
4523--------------------------------------------------------
4524  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
4525--------------------------------------------------------
4526    1    1    5    6 b3g      -0.601     0.925    41.515
4527--------------------------------------------------------
4528
4529  Entering Davidson iterations
4530  Restricted singlet excited states
4531
4532  Iter   NTrls   NConv    DeltaV     DeltaE      Time
4533  ----  ------  ------  ---------  ---------  ---------
4534    1      1       0     0.14E-01   0.10+100        0.1
4535    2      2       0     0.26E-01   0.54E-03        0.1
4536    3      3       0     0.14E-02   0.49E-02        0.1
4537    4      4       1     0.35E-09   0.58E-07        0.1
4538  ----  ------  ------  ---------  ---------  ---------
4539  Convergence criterion met
4540
4541  Ground state ag       -128.473510609389 a.u.
4542
4543  ----------------------------------------------------------------------------
4544  Root   1 singlet b3g            1.263224065 a.u.               34.3741 eV
4545  ----------------------------------------------------------------------------
4546     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
4547     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
4548     Transition Moments   YY  0.00000  YZ  0.00052  ZZ  0.00000
4549     Dipole Oscillator Strength                         0.00000
4550
4551     Occ.    3  b1u ---  Virt.    8  b2u    0.70649
4552     Occ.    5  b2u ---  Virt.    6  b1u   -0.70772
4553
4554              Target root =      1
4555          Target symmetry = none
4556      Ground state energy =   -128.473510609389
4557        Excitation energy =      1.263224064894
4558     Excited state energy =   -127.210286544495
4559
4560
4561    1 smallest eigenvalue differences (eV)
4562--------------------------------------------------------
4563  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
4564--------------------------------------------------------
4565    1    1    5    6 b3g      -0.601     0.925    41.515
4566--------------------------------------------------------
4567
4568  Entering Davidson iterations
4569  Restricted triplet excited states
4570
4571  Iter   NTrls   NConv    DeltaV     DeltaE      Time
4572  ----  ------  ------  ---------  ---------  ---------
4573    1      1       0     0.29E-01   0.10+100        0.1
4574    2      2       0     0.46E-01   0.27E-01        0.1
4575    3      3       0     0.30E-02   0.59E-03        0.1
4576    4      4       1     0.40E-09   0.30E-06        0.1
4577  ----  ------  ------  ---------  ---------  ---------
4578  Convergence criterion met
4579
4580  Ground state ag       -128.473510609389 a.u.
4581
4582  ----------------------------------------------------------------------------
4583  Root   1 triplet b3g            1.207424220 a.u.               32.8557 eV
4584  ----------------------------------------------------------------------------
4585     Transition Moments                    Spin forbidden
4586     Oscillator Strength                   Spin forbidden
4587
4588     Occ.    3  b1u ---  Virt.    8  b2u   -0.70698
4589     Occ.    5  b2u ---  Virt.    6  b1u   -0.70722
4590
4591              Target root =      1
4592          Target symmetry = none
4593      Ground state energy =   -128.473510609389
4594        Excitation energy =      1.207424219797
4595     Excited state energy =   -127.266086389592
4596
4597
4598 Task  times  cpu:        1.2s     wall:        1.2s
4599
4600
4601                                NWChem Input Module
4602                                -------------------
4603
4604
4605
4606                                 NWChem DFT Module
4607                                 -----------------
4608
4609
4610
4611
4612 Summary of "ao basis" -> "ao basis" (cartesian)
4613 ------------------------------------------------------------------------------
4614       Tag                 Description            Shells   Functions and Types
4615 ---------------- ------------------------------  ------  ---------------------
4616 Ne                      user specified              6       15   3s2p1d
4617
4618
4619      Symmetry analysis of basis
4620      --------------------------
4621
4622        ag          6
4623        au          0
4624        b1g         1
4625        b1u         2
4626        b2g         1
4627        b2u         2
4628        b3g         1
4629        b3u         2
4630
4631  int_init: cando_txs set to always be  F
4632  Caching 1-el integrals
4633
4634            General Information
4635            -------------------
4636          SCF calculation type: DFT
4637          Wavefunction type:  closed shell.
4638          No. of atoms     :     5
4639          No. of electrons :    10
4640           Alpha electrons :     5
4641            Beta electrons :     5
4642          Charge           :     0
4643          Spin multiplicity:     1
4644          Use of symmetry is: off; symmetry adaption is: on
4645          Maximum number of iterations:  30
4646          This is a Direct SCF calculation.
4647          AO basis - number of functions:    15
4648                     number of shells:     6
4649          Convergence on energy requested: 1.00D-06
4650          Convergence on density requested: 1.00D-05
4651          Convergence on gradient requested: 5.00D-04
4652
4653              XC Information
4654              --------------
4655                     Hartree-Fock (Exact) Exchange  1.000
4656                     CAM-LSD   Exchange Functional  1.000 local
4657
4658           Range-Separation Parameters
4659           ---------------------------
4660           Alpha           :  0.50
4661           Beta            :  0.50
4662           Gamma           :  0.30
4663           Short-Range HF  :     F
4664
4665             Grid Information
4666             ----------------
4667          Grid used for XC integration:  medium
4668          Radial quadrature: Mura-Knowles
4669          Angular quadrature: Lebedev.
4670          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
4671          ---              ---------- --------- --------- ---------
4672          bq                  0.00        0           0.0         0
4673          Ne                  0.50       49           3.0       434
4674          Grid pruning is: on
4675          Number of quadrature shells:    49
4676          Spatial weights used:  Erf1
4677
4678          Convergence Information
4679          -----------------------
4680          Convergence aids based upon iterative change in
4681          total energy or number of iterations.
4682          Levelshifting, if invoked, occurs when the
4683          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
4684          DIIS, if invoked, will attempt to extrapolate
4685          using up to (NFOCK): 10 stored Fock matrices.
4686
4687                    Damping( 0%)  Levelshifting(0.5)       DIIS
4688                  --------------- ------------------- ---------------
4689          dE  on:    start            ASAP                start
4690          dE off:    2 iters         30 iters            30 iters
4691
4692
4693      Screening Tolerance Information
4694      -------------------------------
4695          Density screening/tol_rho: 1.00D-10
4696          AO Gaussian exp screening on grid/accAOfunc:  14
4697          CD Gaussian exp screening on grid/accCDfunc:  20
4698          XC Gaussian exp screening on grid/accXCfunc:  20
4699          Schwarz screening/accCoul: 1.00D-08
4700
4701
4702      Superposition of Atomic Density Guess
4703      -------------------------------------
4704
4705 Sum of atomic energies:        -128.50462544
4706
4707      Non-variational initial energy
4708      ------------------------------
4709
4710 Total energy =    -128.504625
4711 1-e energy   =    -182.542959
4712 2-e energy   =      54.038334
4713 HOMO         =      -0.852608
4714 LUMO         =       1.078252
4715
4716
4717      Symmetry analysis of molecular orbitals - initial
4718      -------------------------------------------------
4719
4720  Numbering of irreducible representations:
4721
4722     1 ag          2 au          3 b1g         4 b1u         5 b2g
4723     6 b2u         7 b3g         8 b3u
4724
4725  Orbital symmetries:
4726
4727     1 ag          2 ag          3 b1u         4 b3u         5 b2u
4728     6 b1u         7 b3u         8 b2u         9 ag         10 ag
4729    11 b2g        12 b3g        13 b1g        14 ag         15 ag
4730
4731   Time after variat. SCF:     10.8
4732   Time prior to 1st pass:     10.8
4733
4734 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
4735 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
4736 Max. records in memory =      9        Max. recs in file   = *********
4737
4738
4739           Memory utilization after 1st SCF pass:
4740           Heap Space remaining (MW):       13.00            12996024
4741          Stack Space remaining (MW):       13.11            13106992
4742
4743   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
4744 ---------------- ----- ----------------- --------- --------- ---------  ------
4745 d= 0,ls=0.0,diis     1   -128.0376836176 -1.28D+02  5.75D-03  7.64D-02    10.9
4746 d= 0,ls=0.0,diis     2   -128.0387044989 -1.02D-03  2.68D-03  6.06D-03    10.9
4747 d= 0,ls=0.0,diis     3   -128.0390593795 -3.55D-04  8.09D-04  1.11D-03    10.9
4748 d= 0,ls=0.0,diis     4   -128.0391346722 -7.53D-05  2.57D-05  2.32D-07    11.0
4749 d= 0,ls=0.0,diis     5   -128.0391346918 -1.96D-08  6.25D-07  9.66D-10    11.0
4750
4751
4752         Total DFT energy =     -128.039134691797
4753      One electron energy =     -182.294822449608
4754           Coulomb energy =       65.812552143803
4755    Exchange-Corr. energy =      -11.556864385992
4756 Nuclear repulsion energy =        0.000000000000
4757
4758 Numeric. integr. density =        9.999999361831
4759
4760     Total iterative time =      0.2s
4761
4762
4763
4764                  Occupations of the irreducible representations
4765                  ----------------------------------------------
4766
4767                     irrep           alpha         beta
4768                     --------     --------     --------
4769                     ag                2.0          2.0
4770                     au                0.0          0.0
4771                     b1g               0.0          0.0
4772                     b1u               1.0          1.0
4773                     b2g               0.0          0.0
4774                     b2u               1.0          1.0
4775                     b3g               0.0          0.0
4776                     b3u               1.0          1.0
4777
4778
4779                       DFT Final Molecular Orbital Analysis
4780                       ------------------------------------
4781
4782 Vector    1  Occ=2.000000D+00  E=-3.157369D+01  Symmetry=ag
4783              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.5D-03
4784   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4785  ----- ------------  ---------------      ----- ------------  ---------------
4786     1      0.999014  5 Ne s
4787
4788 Vector    2  Occ=2.000000D+00  E=-1.680500D+00  Symmetry=ag
4789              MO Center=  1.6D-16, -1.9D-12,  1.8D-16, r^2= 2.7D-01
4790   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4791  ----- ------------  ---------------      ----- ------------  ---------------
4792     2      0.565792  5 Ne s                  3      0.517484  5 Ne s
4793     1     -0.258885  5 Ne s
4794
4795 Vector    3  Occ=2.000000D+00  E=-7.249513D-01  Symmetry=b1u
4796              MO Center=  5.2D-17, -1.7D-12, -2.1D-16, r^2= 3.6D-01
4797   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4798  ----- ------------  ---------------      ----- ------------  ---------------
4799     6      0.802367  5 Ne pz                 9      0.333086  5 Ne pz
4800
4801 Vector    4  Occ=2.000000D+00  E=-7.249495D-01  Symmetry=b3u
4802              MO Center= -1.7D-16, -2.6D-27,  2.6D-26, r^2= 3.6D-01
4803   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4804  ----- ------------  ---------------      ----- ------------  ---------------
4805     4      0.802368  5 Ne px                 7      0.333084  5 Ne px
4806
4807 Vector    5  Occ=2.000000D+00  E=-7.249476D-01  Symmetry=b2u
4808              MO Center= -6.4D-18,  2.0D-12,  1.1D-17, r^2= 3.6D-01
4809   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4810  ----- ------------  ---------------      ----- ------------  ---------------
4811     5      0.802370  5 Ne py                 8      0.333082  5 Ne py
4812
4813 Vector    6  Occ=0.000000D+00  E= 1.011312D+00  Symmetry=b1u
4814              MO Center=  5.0D-18, -3.8D-12,  2.3D-16, r^2= 1.1D+00
4815   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4816  ----- ------------  ---------------      ----- ------------  ---------------
4817     9      1.075056  5 Ne pz                 6     -0.789239  5 Ne pz
4818
4819 Vector    7  Occ=0.000000D+00  E= 1.011319D+00  Symmetry=b3u
4820              MO Center=  1.4D-17,  4.4D-29, -1.3D-28, r^2= 1.1D+00
4821   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4822  ----- ------------  ---------------      ----- ------------  ---------------
4823     7      1.075056  5 Ne px                 4     -0.789238  5 Ne px
4824
4825 Vector    8  Occ=0.000000D+00  E= 1.011326D+00  Symmetry=b2u
4826              MO Center=  1.6D-17,  4.9D-10, -1.1D-17, r^2= 1.1D+00
4827   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4828  ----- ------------  ---------------      ----- ------------  ---------------
4829     8      1.075057  5 Ne py                 5     -0.789236  5 Ne py
4830
4831 Vector    9  Occ=0.000000D+00  E= 1.278865D+00  Symmetry=ag
4832              MO Center=  7.9D-26, -4.8D-10, -2.7D-16, r^2= 9.3D-01
4833   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4834  ----- ------------  ---------------      ----- ------------  ---------------
4835     3      2.654988  5 Ne s                  2     -1.473788  5 Ne s
4836    10     -0.564258  5 Ne dxx               13     -0.564259  5 Ne dyy
4837    15     -0.564257  5 Ne dzz
4838
4839 Vector   10  Occ=0.000000D+00  E= 2.911792D+00  Symmetry=ag
4840              MO Center= -4.7D-23,  1.6D-12, -2.5D-18, r^2= 4.1D-01
4841   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4842  ----- ------------  ---------------      ----- ------------  ---------------
4843    15      0.965927  5 Ne dzz               10     -0.707106  5 Ne dxx
4844    13     -0.258817  5 Ne dyy
4845
4846 Vector   11  Occ=0.000000D+00  E= 2.911793D+00  Symmetry=b2g
4847              MO Center= -5.7D-17, -3.2D-26, -1.6D-26, r^2= 4.1D-01
4848   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4849  ----- ------------  ---------------      ----- ------------  ---------------
4850    12      1.732051  5 Ne dxz
4851
4852 Vector   12  Occ=0.000000D+00  E= 2.911795D+00  Symmetry=b3g
4853              MO Center= -3.1D-21,  5.5D-12,  3.3D-19, r^2= 4.1D-01
4854   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4855  ----- ------------  ---------------      ----- ------------  ---------------
4856    14      1.732051  5 Ne dyz
4857
4858 Vector   13  Occ=0.000000D+00  E= 2.911796D+00  Symmetry=b1g
4859              MO Center= -9.9D-18, -5.7D-26,  5.5D-27, r^2= 4.1D-01
4860   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4861  ----- ------------  ---------------      ----- ------------  ---------------
4862    11      1.732051  5 Ne dxy
4863
4864 Vector   14  Occ=0.000000D+00  E= 2.911797D+00  Symmetry=ag
4865              MO Center= -9.6D-20,  2.2D-11,  2.3D-17, r^2= 4.1D-01
4866   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4867  ----- ------------  ---------------      ----- ------------  ---------------
4868    13      0.965925  5 Ne dyy               10     -0.707108  5 Ne dxx
4869    15     -0.258821  5 Ne dzz
4870
4871 Vector   15  Occ=0.000000D+00  E= 5.149414D+00  Symmetry=ag
4872              MO Center= -1.3D-27, -2.7D-11,  4.6D-17, r^2= 5.5D-01
4873   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
4874  ----- ------------  ---------------      ----- ------------  ---------------
4875     3      2.618954  5 Ne s                 10     -1.409316  5 Ne dxx
4876    13     -1.409317  5 Ne dyy               15     -1.409316  5 Ne dzz
4877     1     -0.440522  5 Ne s                  2      0.413056  5 Ne s
4878
4879
4880 center of mass
4881 --------------
4882 x =   0.00000000 y =   0.00000000 z =   0.00000000
4883
4884 moments of inertia (a.u.)
4885 ------------------
4886           0.000000000000           0.000000000000           0.000000000000
4887           0.000000000000           0.000000000000           0.000000000000
4888           0.000000000000           0.000000000000           0.000000000000
4889
4890     Multipole analysis of the density
4891     ---------------------------------
4892
4893     L   x y z        total         alpha         beta         nuclear
4894     -   - - -        -----         -----         ----         -------
4895     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
4896
4897     1   1 0 0      0.000000      0.000000      0.000000      0.000000
4898     1   0 1 0      0.000000      0.000000      0.000000      0.000000
4899     1   0 0 1      0.000000      0.000000      0.000000      0.000000
4900
4901     2   2 0 0     -3.217186     -1.608593     -1.608593      0.000000
4902     2   1 1 0      0.000000      0.000000      0.000000      0.000000
4903     2   1 0 1      0.000000      0.000000      0.000000      0.000000
4904     2   0 2 0     -3.217181     -1.608590     -1.608590      0.000000
4905     2   0 1 1      0.000000      0.000000      0.000000      0.000000
4906     2   0 0 2     -3.217192     -1.608596     -1.608596      0.000000
4907
4908  int_init: cando_txs set to always be  F
4909                                NWChem TDDFT Module
4910                                -------------------
4911
4912
4913            General Information
4914            -------------------
4915           No. of orbitals :    30
4916            Alpha orbitals :    15
4917             Beta orbitals :    15
4918        Alpha frozen cores :     0
4919         Beta frozen cores :     0
4920     Alpha frozen virtuals :     0
4921      Beta frozen virtuals :     0
4922         Spin multiplicity :     1
4923    Number of AO functions :    15
4924        Use of symmetry is : off
4925      Symmetry adaption is : on
4926         Schwarz screening : 0.10D-07
4927
4928              XC Information
4929              --------------
4930              Hartree-Fock (Exact) Exchange   1.00
4931              CAM-LSD   Exchange Functional   1.00 local
4932
4933             TDDFT Information
4934             -----------------
4935          Calculation type : Tamm-Dancoff TDDFT
4936         Wavefunction type : Restricted singlets & triplets
4937          No. of electrons :    10
4938           Alpha electrons :     5
4939            Beta electrons :     5
4940              No. of roots :     1
4941          Max subspacesize :  4200
4942            Max iterations :   100
4943               Target root :     1
4944           Target symmetry : none
4945      Symmetry restriction : off
4946                 Algorithm : Optimal
4947        Davidson threshold : 0.10D-03
4948
4949            Memory Information
4950            ------------------
4951          Available GA space size is          26214175 doubles
4952          Available MA space size is          26213876 doubles
4953          Length of a trial vector is           50
4954          Algorithm : Incore multiple tensor contraction
4955          Estimated peak GA usage is            632525 doubles
4956          Estimated peak MA usage is               600 doubles
4957
4958    1 smallest eigenvalue differences (eV)
4959--------------------------------------------------------
4960  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
4961--------------------------------------------------------
4962    1    1    5    6 b3g      -0.725     1.011    47.246
4963--------------------------------------------------------
4964
4965  Entering Davidson iterations
4966  Restricted singlet excited states
4967
4968  Iter   NTrls   NConv    DeltaV     DeltaE      Time
4969  ----  ------  ------  ---------  ---------  ---------
4970    1      1       0     0.17E-01   0.10+100        0.1
4971    2      2       0     0.59E-01   0.19E-02        0.1
4972    3      3       0     0.74E-03   0.86E-02        0.1
4973    4      4       1     0.23E-09   0.17E-07        0.1
4974  ----  ------  ------  ---------  ---------  ---------
4975  Convergence criterion met
4976
4977  Ground state ag       -128.039134691797 a.u.
4978
4979  ----------------------------------------------------------------------------
4980  Root   1 singlet b3g            1.280893701 a.u.               34.8549 eV
4981  ----------------------------------------------------------------------------
4982     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
4983     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
4984     Transition Moments   YY  0.00000  YZ  0.00027  ZZ  0.00000
4985     Dipole Oscillator Strength                         0.00000
4986
4987     Occ.    3  b1u ---  Virt.    8  b2u    0.70679
4988     Occ.    5  b2u ---  Virt.    6  b1u   -0.70743
4989
4990              Target root =      1
4991          Target symmetry = none
4992      Ground state energy =   -128.039134691797
4993        Excitation energy =      1.280893701435
4994     Excited state energy =   -126.758240990362
4995
4996
4997    1 smallest eigenvalue differences (eV)
4998--------------------------------------------------------
4999  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
5000--------------------------------------------------------
5001    1    1    5    6 b3g      -0.725     1.011    47.246
5002--------------------------------------------------------
5003
5004  Entering Davidson iterations
5005  Restricted triplet excited states
5006
5007  Iter   NTrls   NConv    DeltaV     DeltaE      Time
5008  ----  ------  ------  ---------  ---------  ---------
5009    1      1       0     0.25E-01   0.10+100        0.1
5010    2      2       0     0.99E-01   0.20E-01        0.1
5011    3      3       0     0.12E-01   0.26E-02        0.1
5012    4      4       1     0.70E-10   0.46E-05        0.1
5013  ----  ------  ------  ---------  ---------  ---------
5014  Convergence criterion met
5015
5016  Ground state ag       -128.039134691797 a.u.
5017
5018  ----------------------------------------------------------------------------
5019  Root   1 triplet b3g            1.235245298 a.u.               33.6127 eV
5020  ----------------------------------------------------------------------------
5021     Transition Moments                    Spin forbidden
5022     Oscillator Strength                   Spin forbidden
5023
5024     Occ.    3  b1u ---  Virt.    8  b2u   -0.70695
5025     Occ.    5  b2u ---  Virt.    6  b1u   -0.70725
5026
5027              Target root =      1
5028          Target symmetry = none
5029      Ground state energy =   -128.039134691797
5030        Excitation energy =      1.235245298122
5031     Excited state energy =   -126.803889393674
5032
5033
5034 Task  times  cpu:        0.9s     wall:        0.9s
5035
5036
5037                                NWChem Input Module
5038                                -------------------
5039
5040
5041
5042                                 NWChem DFT Module
5043                                 -----------------
5044
5045
5046
5047
5048 Summary of "ao basis" -> "ao basis" (cartesian)
5049 ------------------------------------------------------------------------------
5050       Tag                 Description            Shells   Functions and Types
5051 ---------------- ------------------------------  ------  ---------------------
5052 Ne                      user specified              6       15   3s2p1d
5053
5054
5055      Symmetry analysis of basis
5056      --------------------------
5057
5058        ag          6
5059        au          0
5060        b1g         1
5061        b1u         2
5062        b2g         1
5063        b2u         2
5064        b3g         1
5065        b3u         2
5066
5067  Caching 1-el integrals
5068
5069            General Information
5070            -------------------
5071          SCF calculation type: DFT
5072          Wavefunction type:  closed shell.
5073          No. of atoms     :     5
5074          No. of electrons :    10
5075           Alpha electrons :     5
5076            Beta electrons :     5
5077          Charge           :     0
5078          Spin multiplicity:     1
5079          Use of symmetry is: off; symmetry adaption is: on
5080          Maximum number of iterations:  30
5081          AO basis - number of functions:    15
5082                     number of shells:     6
5083          Convergence on energy requested: 1.00D-06
5084          Convergence on density requested: 1.00D-05
5085          Convergence on gradient requested: 5.00D-04
5086
5087              XC Information
5088              --------------
5089                   Gill 1996   Exchange Functional  1.000
5090
5091             Grid Information
5092             ----------------
5093          Grid used for XC integration:  medium
5094          Radial quadrature: Mura-Knowles
5095          Angular quadrature: Lebedev.
5096          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
5097          ---              ---------- --------- --------- ---------
5098          bq                  0.00        0           0.0         0
5099          Ne                  0.50       49           3.0       434
5100          Grid pruning is: on
5101          Number of quadrature shells:    49
5102          Spatial weights used:  Erf1
5103
5104          Convergence Information
5105          -----------------------
5106          Convergence aids based upon iterative change in
5107          total energy or number of iterations.
5108          Levelshifting, if invoked, occurs when the
5109          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
5110          DIIS, if invoked, will attempt to extrapolate
5111          using up to (NFOCK): 10 stored Fock matrices.
5112
5113                    Damping( 0%)  Levelshifting(0.5)       DIIS
5114                  --------------- ------------------- ---------------
5115          dE  on:    start            ASAP                start
5116          dE off:    2 iters         30 iters            30 iters
5117
5118
5119      Screening Tolerance Information
5120      -------------------------------
5121          Density screening/tol_rho: 1.00D-10
5122          AO Gaussian exp screening on grid/accAOfunc:  14
5123          CD Gaussian exp screening on grid/accCDfunc:  20
5124          XC Gaussian exp screening on grid/accXCfunc:  20
5125          Schwarz screening/accCoul: 1.00D-08
5126
5127
5128      Superposition of Atomic Density Guess
5129      -------------------------------------
5130
5131 Sum of atomic energies:        -128.50462544
5132
5133      Non-variational initial energy
5134      ------------------------------
5135
5136 Total energy =    -128.504625
5137 1-e energy   =    -182.542959
5138 2-e energy   =      54.038334
5139 HOMO         =      -0.852608
5140 LUMO         =       1.078252
5141
5142
5143      Symmetry analysis of molecular orbitals - initial
5144      -------------------------------------------------
5145
5146  Numbering of irreducible representations:
5147
5148     1 ag          2 au          3 b1g         4 b1u         5 b2g
5149     6 b2u         7 b3g         8 b3u
5150
5151  Orbital symmetries:
5152
5153     1 ag          2 ag          3 b1u         4 b3u         5 b2u
5154     6 b1u         7 b3u         8 b2u         9 ag         10 ag
5155    11 b2g        12 b3g        13 b1g        14 ag         15 ag
5156
5157   Time after variat. SCF:     11.7
5158   Time prior to 1st pass:     11.7
5159
5160 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
5161 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
5162 Max. records in memory =      9        Max. recs in file   = *********
5163
5164
5165           Memory utilization after 1st SCF pass:
5166           Heap Space remaining (MW):       13.00            12995161
5167          Stack Space remaining (MW):       13.11            13106992
5168
5169   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
5170 ---------------- ----- ----------------- --------- --------- ---------  ------
5171 d= 0,ls=0.0,diis     1   -128.5597862921 -1.29D+02  9.36D-03  9.03D-02    11.8
5172 d= 0,ls=0.0,diis     2   -128.5601951711 -4.09D-04  5.98D-03  1.98D-02    11.9
5173 d= 0,ls=0.0,diis     3   -128.5608888796 -6.94D-04  2.50D-03  9.90D-03    11.9
5174 d= 0,ls=0.0,diis     4   -128.5616007812 -7.12D-04  5.75D-06  6.89D-08    12.0
5175 d= 0,ls=0.0,diis     5   -128.5616007856 -4.49D-09  2.84D-07  1.15D-10    12.0
5176
5177
5178         Total DFT energy =     -128.561600785637
5179      One electron energy =     -182.303464327273
5180           Coulomb energy =       65.822610600433
5181    Exchange-Corr. energy =      -12.080747058797
5182 Nuclear repulsion energy =        0.000000000000
5183
5184 Numeric. integr. density =        9.999999362391
5185
5186     Total iterative time =      0.3s
5187
5188
5189
5190                  Occupations of the irreducible representations
5191                  ----------------------------------------------
5192
5193                     irrep           alpha         beta
5194                     --------     --------     --------
5195                     ag                2.0          2.0
5196                     au                0.0          0.0
5197                     b1g               0.0          0.0
5198                     b1u               1.0          1.0
5199                     b2g               0.0          0.0
5200                     b2u               1.0          1.0
5201                     b3g               0.0          0.0
5202                     b3u               1.0          1.0
5203
5204
5205                       DFT Final Molecular Orbital Analysis
5206                       ------------------------------------
5207
5208 Vector    1  Occ=2.000000D+00  E=-3.049040D+01  Symmetry=ag
5209              MO Center=  2.0D-19,  4.8D-12, -6.5D-21, r^2= 9.5D-03
5210   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5211  ----- ------------  ---------------      ----- ------------  ---------------
5212     1      0.999101  5 Ne s
5213
5214 Vector    2  Occ=2.000000D+00  E=-1.281859D+00  Symmetry=ag
5215              MO Center= -5.5D-35, -1.0D-28,  1.7D-35, r^2= 2.8D-01
5216   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5217  ----- ------------  ---------------      ----- ------------  ---------------
5218     2      0.563882  5 Ne s                  3      0.532111  5 Ne s
5219     1     -0.259775  5 Ne s
5220
5221 Vector    3  Occ=2.000000D+00  E=-4.449798D-01  Symmetry=b1u
5222              MO Center=  7.1D-18, -2.7D-09,  9.3D-17, r^2= 3.6D-01
5223   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5224  ----- ------------  ---------------      ----- ------------  ---------------
5225     6      0.802482  5 Ne pz                 9      0.332929  5 Ne pz
5226
5227 Vector    4  Occ=2.000000D+00  E=-4.449775D-01  Symmetry=b3u
5228              MO Center=  1.0D-16, -2.7D-09, -2.1D-17, r^2= 3.6D-01
5229   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5230  ----- ------------  ---------------      ----- ------------  ---------------
5231     4      0.802484  5 Ne px                 7      0.332927  5 Ne px
5232
5233 Vector    5  Occ=2.000000D+00  E=-4.449752D-01  Symmetry=b2u
5234              MO Center= -6.1D-20, -1.5D-12, -6.5D-21, r^2= 3.6D-01
5235   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5236  ----- ------------  ---------------      ----- ------------  ---------------
5237     5      0.802486  5 Ne py                 8      0.332924  5 Ne py
5238
5239 Vector    6  Occ=0.000000D+00  E= 8.117159D-01  Symmetry=b1u
5240              MO Center=  1.3D-33, -3.6D-25, -2.1D-20, r^2= 1.1D+00
5241   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5242  ----- ------------  ---------------      ----- ------------  ---------------
5243     9      1.075104  5 Ne pz                 6     -0.789122  5 Ne pz
5244
5245 Vector    7  Occ=0.000000D+00  E= 8.117231D-01  Symmetry=b3u
5246              MO Center= -6.4D-20,  3.6D-25,  2.7D-33, r^2= 1.1D+00
5247   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5248  ----- ------------  ---------------      ----- ------------  ---------------
5249     7      1.075105  5 Ne px                 4     -0.789120  5 Ne px
5250
5251 Vector    8  Occ=0.000000D+00  E= 8.117304D-01  Symmetry=b2u
5252              MO Center=  6.1D-26, -3.3D-12, -7.0D-27, r^2= 1.1D+00
5253   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5254  ----- ------------  ---------------      ----- ------------  ---------------
5255     8      1.075106  5 Ne py                 5     -0.789118  5 Ne py
5256
5257 Vector    9  Occ=0.000000D+00  E= 1.080907D+00  Symmetry=ag
5258              MO Center= -8.1D-17, -3.1D-27, -1.3D-16, r^2= 9.2D-01
5259   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5260  ----- ------------  ---------------      ----- ------------  ---------------
5261     3      2.613098  5 Ne s                  2     -1.481216  5 Ne s
5262    10     -0.542440  5 Ne dxx               13     -0.542441  5 Ne dyy
5263    15     -0.542438  5 Ne dzz
5264
5265 Vector   10  Occ=0.000000D+00  E= 2.637918D+00  Symmetry=ag
5266              MO Center= -2.4D-17,  1.2D-29,  2.9D-17, r^2= 4.1D-01
5267   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5268  ----- ------------  ---------------      ----- ------------  ---------------
5269    15      0.965932  5 Ne dzz               10     -0.707093  5 Ne dxx
5270    13     -0.258835  5 Ne dyy
5271
5272 Vector   11  Occ=0.000000D+00  E= 2.637918D+00  Symmetry=b2g
5273              MO Center= -7.1D-18,  4.3D-27,  2.2D-17, r^2= 4.1D-01
5274   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5275  ----- ------------  ---------------      ----- ------------  ---------------
5276    12      1.732051  5 Ne dxz
5277
5278 Vector   12  Occ=0.000000D+00  E= 2.637920D+00  Symmetry=b3g
5279              MO Center=  6.4D-20,  2.7D-09,  1.2D-27, r^2= 4.1D-01
5280   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5281  ----- ------------  ---------------      ----- ------------  ---------------
5282    14      1.732051  5 Ne dyz
5283
5284 Vector   13  Occ=0.000000D+00  E= 2.637922D+00  Symmetry=b1g
5285              MO Center= -5.9D-26,  2.7D-09, -5.2D-19, r^2= 4.1D-01
5286   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5287  ----- ------------  ---------------      ----- ------------  ---------------
5288    11      1.732051  5 Ne dxy
5289
5290 Vector   14  Occ=0.000000D+00  E= 2.637922D+00  Symmetry=ag
5291              MO Center=  1.0D-18, -1.2D-28,  6.1D-18, r^2= 4.1D-01
5292   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5293  ----- ------------  ---------------      ----- ------------  ---------------
5294    13      0.965920  5 Ne dyy               10     -0.707121  5 Ne dxx
5295    15     -0.258803  5 Ne dzz
5296
5297 Vector   15  Occ=0.000000D+00  E= 4.775723D+00  Symmetry=ag
5298              MO Center=  3.1D-20, -1.9D-27,  7.9D-20, r^2= 5.6D-01
5299   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5300  ----- ------------  ---------------      ----- ------------  ---------------
5301     3      2.657863  5 Ne s                 10     -1.417869  5 Ne dxx
5302    13     -1.417869  5 Ne dyy               15     -1.417868  5 Ne dzz
5303     1     -0.439724  5 Ne s                  2      0.388355  5 Ne s
5304
5305
5306 center of mass
5307 --------------
5308 x =   0.00000000 y =   0.00000000 z =   0.00000000
5309
5310 moments of inertia (a.u.)
5311 ------------------
5312           0.000000000000           0.000000000000           0.000000000000
5313           0.000000000000           0.000000000000           0.000000000000
5314           0.000000000000           0.000000000000           0.000000000000
5315
5316     Multipole analysis of the density
5317     ---------------------------------
5318
5319     L   x y z        total         alpha         beta         nuclear
5320     -   - - -        -----         -----         ----         -------
5321     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
5322
5323     1   1 0 0      0.000000      0.000000      0.000000      0.000000
5324     1   0 1 0      0.000000      0.000000      0.000000      0.000000
5325     1   0 0 1      0.000000      0.000000      0.000000      0.000000
5326
5327     2   2 0 0     -3.218676     -1.609338     -1.609338      0.000000
5328     2   1 1 0      0.000000      0.000000      0.000000      0.000000
5329     2   1 0 1      0.000000      0.000000      0.000000      0.000000
5330     2   0 2 0     -3.218670     -1.609335     -1.609335      0.000000
5331     2   0 1 1      0.000000      0.000000      0.000000      0.000000
5332     2   0 0 2     -3.218682     -1.609341     -1.609341      0.000000
5333
5334                                NWChem TDDFT Module
5335                                -------------------
5336
5337
5338            General Information
5339            -------------------
5340           No. of orbitals :    30
5341            Alpha orbitals :    15
5342             Beta orbitals :    15
5343        Alpha frozen cores :     0
5344         Beta frozen cores :     0
5345     Alpha frozen virtuals :     0
5346      Beta frozen virtuals :     0
5347         Spin multiplicity :     1
5348    Number of AO functions :    15
5349        Use of symmetry is : off
5350      Symmetry adaption is : on
5351         Schwarz screening : 0.10D-07
5352
5353              XC Information
5354              --------------
5355            Gill 1996   Exchange Functional   1.00
5356
5357             TDDFT Information
5358             -----------------
5359          Calculation type : Tamm-Dancoff TDDFT
5360         Wavefunction type : Restricted singlets & triplets
5361          No. of electrons :    10
5362           Alpha electrons :     5
5363            Beta electrons :     5
5364              No. of roots :     1
5365          Max subspacesize :  4200
5366            Max iterations :   100
5367               Target root :     1
5368           Target symmetry : none
5369      Symmetry restriction : off
5370                 Algorithm : Optimal
5371        Davidson threshold : 0.10D-03
5372
5373            Memory Information
5374            ------------------
5375          Available GA space size is          26214175 doubles
5376          Available MA space size is          26213013 doubles
5377          Length of a trial vector is           50
5378          Algorithm : Incore multiple tensor contraction
5379          Estimated peak GA usage is            632525 doubles
5380          Estimated peak MA usage is               600 doubles
5381
5382    1 smallest eigenvalue differences (eV)
5383--------------------------------------------------------
5384  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
5385--------------------------------------------------------
5386    1    1    5    6 b3g      -0.445     0.812    34.196
5387--------------------------------------------------------
5388
5389  Entering Davidson iterations
5390  Restricted singlet excited states
5391
5392  Iter   NTrls   NConv    DeltaV     DeltaE      Time
5393  ----  ------  ------  ---------  ---------  ---------
5394    1      1       0     0.13E-01   0.10+100        0.1
5395    2      2       0     0.76E-02   0.29E-03        0.1
5396    3      3       1     0.45E-05   0.23E-04        0.1
5397  ----  ------  ------  ---------  ---------  ---------
5398  Convergence criterion met
5399
5400  Ground state ag       -128.561600785637 a.u.
5401
5402  ----------------------------------------------------------------------------
5403  Root   1 singlet b3g            1.256171198 a.u.               34.1822 eV
5404  ----------------------------------------------------------------------------
5405     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
5406     Transition Moments   XX  0.00001  XY  0.00000  XZ  0.00000
5407     Transition Moments   YY  0.00001  YZ  0.60335  ZZ  0.00001
5408     Dipole Oscillator Strength                         0.00000
5409
5410     Occ.    3  b1u ---  Virt.    8  b2u   -0.69439
5411     Occ.    5  b2u ---  Virt.    6  b1u   -0.71957
5412
5413              Target root =      1
5414          Target symmetry = none
5415      Ground state energy =   -128.561600785637
5416        Excitation energy =      1.256171197569
5417     Excited state energy =   -127.305429588069
5418
5419
5420    1 smallest eigenvalue differences (eV)
5421--------------------------------------------------------
5422  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
5423--------------------------------------------------------
5424    1    1    5    6 b3g      -0.445     0.812    34.196
5425--------------------------------------------------------
5426
5427  Entering Davidson iterations
5428  Restricted triplet excited states
5429
5430  Iter   NTrls   NConv    DeltaV     DeltaE      Time
5431  ----  ------  ------  ---------  ---------  ---------
5432    1      1       0     0.35E-01   0.10+100        0.1
5433    2      2       0     0.64E-02   0.34E-01        0.1
5434    3      3       1     0.68E-04   0.13E-04        0.1
5435  ----  ------  ------  ---------  ---------  ---------
5436  Convergence criterion met
5437
5438  Ground state ag       -128.561600785637 a.u.
5439
5440  ----------------------------------------------------------------------------
5441  Root   1 triplet b3g            1.189574747 a.u.               32.3700 eV
5442  ----------------------------------------------------------------------------
5443     Transition Moments                    Spin forbidden
5444     Oscillator Strength                   Spin forbidden
5445
5446     Occ.    3  b1u ---  Virt.    8  b2u   -0.70700
5447     Occ.    5  b2u ---  Virt.    6  b1u   -0.70720
5448
5449              Target root =      1
5450          Target symmetry = none
5451      Ground state energy =   -128.561600785637
5452        Excitation energy =      1.189574747439
5453     Excited state energy =   -127.372026038198
5454
5455
5456 Task  times  cpu:        0.8s     wall:        0.8s
5457
5458
5459                                NWChem Input Module
5460                                -------------------
5461
5462
5463
5464                                 NWChem DFT Module
5465                                 -----------------
5466
5467
5468
5469
5470 Summary of "ao basis" -> "ao basis" (cartesian)
5471 ------------------------------------------------------------------------------
5472       Tag                 Description            Shells   Functions and Types
5473 ---------------- ------------------------------  ------  ---------------------
5474 Ne                      user specified              6       15   3s2p1d
5475
5476
5477      Symmetry analysis of basis
5478      --------------------------
5479
5480        ag          6
5481        au          0
5482        b1g         1
5483        b1u         2
5484        b2g         1
5485        b2u         2
5486        b3g         1
5487        b3u         2
5488
5489  Caching 1-el integrals
5490
5491            General Information
5492            -------------------
5493          SCF calculation type: DFT
5494          Wavefunction type:  closed shell.
5495          No. of atoms     :     5
5496          No. of electrons :    10
5497           Alpha electrons :     5
5498            Beta electrons :     5
5499          Charge           :     0
5500          Spin multiplicity:     1
5501          Use of symmetry is: off; symmetry adaption is: on
5502          Maximum number of iterations:  30
5503          AO basis - number of functions:    15
5504                     number of shells:     6
5505          Convergence on energy requested: 1.00D-06
5506          Convergence on density requested: 1.00D-05
5507          Convergence on gradient requested: 5.00D-04
5508
5509              XC Information
5510              --------------
5511          PerdewBurkeErnzerhof Exchange Functional  1.000
5512
5513             Grid Information
5514             ----------------
5515          Grid used for XC integration:  medium
5516          Radial quadrature: Mura-Knowles
5517          Angular quadrature: Lebedev.
5518          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
5519          ---              ---------- --------- --------- ---------
5520          bq                  0.00        0           0.0         0
5521          Ne                  0.50       49           3.0       434
5522          Grid pruning is: on
5523          Number of quadrature shells:    49
5524          Spatial weights used:  Erf1
5525
5526          Convergence Information
5527          -----------------------
5528          Convergence aids based upon iterative change in
5529          total energy or number of iterations.
5530          Levelshifting, if invoked, occurs when the
5531          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
5532          DIIS, if invoked, will attempt to extrapolate
5533          using up to (NFOCK): 10 stored Fock matrices.
5534
5535                    Damping( 0%)  Levelshifting(0.5)       DIIS
5536                  --------------- ------------------- ---------------
5537          dE  on:    start            ASAP                start
5538          dE off:    2 iters         30 iters            30 iters
5539
5540
5541      Screening Tolerance Information
5542      -------------------------------
5543          Density screening/tol_rho: 1.00D-10
5544          AO Gaussian exp screening on grid/accAOfunc:  14
5545          CD Gaussian exp screening on grid/accCDfunc:  20
5546          XC Gaussian exp screening on grid/accXCfunc:  20
5547          Schwarz screening/accCoul: 1.00D-08
5548
5549
5550      Superposition of Atomic Density Guess
5551      -------------------------------------
5552
5553 Sum of atomic energies:        -128.50462544
5554
5555      Non-variational initial energy
5556      ------------------------------
5557
5558 Total energy =    -128.504625
5559 1-e energy   =    -182.542959
5560 2-e energy   =      54.038334
5561 HOMO         =      -0.852608
5562 LUMO         =       1.078252
5563
5564
5565      Symmetry analysis of molecular orbitals - initial
5566      -------------------------------------------------
5567
5568  Numbering of irreducible representations:
5569
5570     1 ag          2 au          3 b1g         4 b1u         5 b2g
5571     6 b2u         7 b3g         8 b3u
5572
5573  Orbital symmetries:
5574
5575     1 ag          2 ag          3 b1u         4 b3u         5 b2u
5576     6 b1u         7 b3u         8 b2u         9 ag         10 ag
5577    11 b2g        12 b3g        13 b1g        14 ag         15 ag
5578
5579   Time after variat. SCF:     12.5
5580   Time prior to 1st pass:     12.5
5581
5582 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
5583 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
5584 Max. records in memory =      9        Max. recs in file   = *********
5585
5586
5587           Memory utilization after 1st SCF pass:
5588           Heap Space remaining (MW):       13.00            12995161
5589          Stack Space remaining (MW):       13.11            13106992
5590
5591   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
5592 ---------------- ----- ----------------- --------- --------- ---------  ------
5593 d= 0,ls=0.0,diis     1   -128.4837734223 -1.28D+02  1.10D-02  9.68D-02    12.6
5594 d= 0,ls=0.0,diis     2   -128.4835397719  2.34D-04  7.35D-03  3.68D-02    12.6
5595 d= 0,ls=0.0,diis     3   -128.4853515445 -1.81D-03  2.63D-03  1.10D-02    12.7
5596 d= 0,ls=0.0,diis     4   -128.4861433693 -7.92D-04  9.37D-06  1.63D-07    12.7
5597 d= 0,ls=0.0,diis     5   -128.4861433806 -1.13D-08  3.51D-07  2.03D-10    12.8
5598
5599
5600         Total DFT energy =     -128.486143380607
5601      One electron energy =     -182.230348235775
5602           Coulomb energy =       65.739641885650
5603    Exchange-Corr. energy =      -11.995437030481
5604 Nuclear repulsion energy =        0.000000000000
5605
5606 Numeric. integr. density =        9.999999352506
5607
5608     Total iterative time =      0.3s
5609
5610
5611
5612                  Occupations of the irreducible representations
5613                  ----------------------------------------------
5614
5615                     irrep           alpha         beta
5616                     --------     --------     --------
5617                     ag                2.0          2.0
5618                     au                0.0          0.0
5619                     b1g               0.0          0.0
5620                     b1u               1.0          1.0
5621                     b2g               0.0          0.0
5622                     b2u               1.0          1.0
5623                     b3g               0.0          0.0
5624                     b3u               1.0          1.0
5625
5626
5627                       DFT Final Molecular Orbital Analysis
5628                       ------------------------------------
5629
5630 Vector    1  Occ=2.000000D+00  E=-3.048173D+01  Symmetry=ag
5631              MO Center=  1.7D-19,  5.5D-14,  7.8D-20, r^2= 9.5D-03
5632   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5633  ----- ------------  ---------------      ----- ------------  ---------------
5634     1      0.999119  5 Ne s
5635
5636 Vector    2  Occ=2.000000D+00  E=-1.279770D+00  Symmetry=ag
5637              MO Center= -1.8D-17, -5.1D-11,  4.5D-17, r^2= 2.8D-01
5638   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5639  ----- ------------  ---------------      ----- ------------  ---------------
5640     2      0.565060  5 Ne s                  3      0.532277  5 Ne s
5641     1     -0.260062  5 Ne s
5642
5643 Vector    3  Occ=2.000000D+00  E=-4.423019D-01  Symmetry=b1u
5644              MO Center= -3.3D-18, -2.4D-10, -4.3D-17, r^2= 3.6D-01
5645   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5646  ----- ------------  ---------------      ----- ------------  ---------------
5647     6      0.800562  5 Ne pz                 9      0.335541  5 Ne pz
5648
5649 Vector    4  Occ=2.000000D+00  E=-4.422997D-01  Symmetry=b3u
5650              MO Center=  1.8D-17, -6.5D-28,  2.1D-27, r^2= 3.6D-01
5651   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5652  ----- ------------  ---------------      ----- ------------  ---------------
5653     4      0.800563  5 Ne px                 7      0.335539  5 Ne px
5654
5655 Vector    5  Occ=2.000000D+00  E=-4.422974D-01  Symmetry=b2u
5656              MO Center= -2.9D-18,  2.1D-10,  2.9D-18, r^2= 3.6D-01
5657   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5658  ----- ------------  ---------------      ----- ------------  ---------------
5659     5      0.800565  5 Ne py                 8      0.335537  5 Ne py
5660
5661 Vector    6  Occ=0.000000D+00  E= 8.026783D-01  Symmetry=b1u
5662              MO Center= -1.2D-33, -7.5D-26,  8.8D-19, r^2= 1.1D+00
5663   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5664  ----- ------------  ---------------      ----- ------------  ---------------
5665     9      1.074292  5 Ne pz                 6     -0.791070  5 Ne pz
5666
5667 Vector    7  Occ=0.000000D+00  E= 8.026854D-01  Symmetry=b3u
5668              MO Center=  1.4D-16, -4.9D-10,  1.6D-17, r^2= 1.1D+00
5669   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5670  ----- ------------  ---------------      ----- ------------  ---------------
5671     7      1.074293  5 Ne px                 4     -0.791068  5 Ne px
5672
5673 Vector    8  Occ=0.000000D+00  E= 8.026925D-01  Symmetry=b2u
5674              MO Center= -1.5D-21, -3.5D-12,  1.2D-27, r^2= 1.1D+00
5675   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5676  ----- ------------  ---------------      ----- ------------  ---------------
5677     8      1.074293  5 Ne py                 5     -0.791067  5 Ne py
5678
5679 Vector    9  Occ=0.000000D+00  E= 1.078193D+00  Symmetry=ag
5680              MO Center= -1.6D-16, -1.1D-09, -3.0D-18, r^2= 9.2D-01
5681   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5682  ----- ------------  ---------------      ----- ------------  ---------------
5683     3      2.618899  5 Ne s                  2     -1.480063  5 Ne s
5684    10     -0.545361  5 Ne dxx               13     -0.545363  5 Ne dyy
5685    15     -0.545360  5 Ne dzz
5686
5687 Vector   10  Occ=0.000000D+00  E= 2.644803D+00  Symmetry=ag
5688              MO Center=  1.4D-17,  6.6D-11, -4.1D-18, r^2= 4.1D-01
5689   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5690  ----- ------------  ---------------      ----- ------------  ---------------
5691    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
5692    13     -0.258819  5 Ne dyy
5693
5694 Vector   11  Occ=0.000000D+00  E= 2.644803D+00  Symmetry=b2g
5695              MO Center=  3.3D-18, -3.1D-34, -1.6D-17, r^2= 4.1D-01
5696   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5697  ----- ------------  ---------------      ----- ------------  ---------------
5698    12      1.732051  5 Ne dxz
5699
5700 Vector   12  Occ=0.000000D+00  E= 2.644805D+00  Symmetry=b3g
5701              MO Center= -3.3D-27,  2.4D-10, -3.5D-18, r^2= 4.1D-01
5702   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5703  ----- ------------  ---------------      ----- ------------  ---------------
5704    14      1.732051  5 Ne dyz
5705
5706 Vector   13  Occ=0.000000D+00  E= 2.644807D+00  Symmetry=b1g
5707              MO Center=  1.2D-18,  4.9D-10,  5.3D-27, r^2= 4.1D-01
5708   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5709  ----- ------------  ---------------      ----- ------------  ---------------
5710    11      1.732051  5 Ne dxy
5711
5712 Vector   14  Occ=0.000000D+00  E= 2.644807D+00  Symmetry=ag
5713              MO Center=  1.2D-17,  9.1D-10,  4.8D-18, r^2= 4.1D-01
5714   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5715  ----- ------------  ---------------      ----- ------------  ---------------
5716    13      0.965924  5 Ne dyy               10     -0.707109  5 Ne dxx
5717    15     -0.258819  5 Ne dzz
5718
5719 Vector   15  Occ=0.000000D+00  E= 4.778551D+00  Symmetry=ag
5720              MO Center= -2.3D-19,  1.9D-12,  2.9D-20, r^2= 5.6D-01
5721   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
5722  ----- ------------  ---------------      ----- ------------  ---------------
5723     3      2.652114  5 Ne s                 10     -1.416747  5 Ne dxx
5724    13     -1.416748  5 Ne dyy               15     -1.416747  5 Ne dzz
5725     1     -0.439533  5 Ne s                  2      0.391027  5 Ne s
5726
5727
5728 center of mass
5729 --------------
5730 x =   0.00000000 y =   0.00000000 z =   0.00000000
5731
5732 moments of inertia (a.u.)
5733 ------------------
5734           0.000000000000           0.000000000000           0.000000000000
5735           0.000000000000           0.000000000000           0.000000000000
5736           0.000000000000           0.000000000000           0.000000000000
5737
5738     Multipole analysis of the density
5739     ---------------------------------
5740
5741     L   x y z        total         alpha         beta         nuclear
5742     -   - - -        -----         -----         ----         -------
5743     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
5744
5745     1   1 0 0      0.000000      0.000000      0.000000      0.000000
5746     1   0 1 0      0.000000      0.000000      0.000000      0.000000
5747     1   0 0 1      0.000000      0.000000      0.000000      0.000000
5748
5749     2   2 0 0     -3.232463     -1.616232     -1.616232      0.000000
5750     2   1 1 0      0.000000      0.000000      0.000000      0.000000
5751     2   1 0 1      0.000000      0.000000      0.000000      0.000000
5752     2   0 2 0     -3.232457     -1.616229     -1.616229      0.000000
5753     2   0 1 1      0.000000      0.000000      0.000000      0.000000
5754     2   0 0 2     -3.232469     -1.616235     -1.616235      0.000000
5755
5756                                NWChem TDDFT Module
5757                                -------------------
5758
5759
5760            General Information
5761            -------------------
5762           No. of orbitals :    30
5763            Alpha orbitals :    15
5764             Beta orbitals :    15
5765        Alpha frozen cores :     0
5766         Beta frozen cores :     0
5767     Alpha frozen virtuals :     0
5768      Beta frozen virtuals :     0
5769         Spin multiplicity :     1
5770    Number of AO functions :    15
5771        Use of symmetry is : off
5772      Symmetry adaption is : on
5773         Schwarz screening : 0.10D-07
5774
5775              XC Information
5776              --------------
5777   PerdewBurkeErnzerhof Exchange Functional   1.00
5778
5779             TDDFT Information
5780             -----------------
5781          Calculation type : Tamm-Dancoff TDDFT
5782         Wavefunction type : Restricted singlets & triplets
5783          No. of electrons :    10
5784           Alpha electrons :     5
5785            Beta electrons :     5
5786              No. of roots :     1
5787          Max subspacesize :  4200
5788            Max iterations :   100
5789               Target root :     1
5790           Target symmetry : none
5791      Symmetry restriction : off
5792                 Algorithm : Optimal
5793        Davidson threshold : 0.10D-03
5794
5795            Memory Information
5796            ------------------
5797          Available GA space size is          26214175 doubles
5798          Available MA space size is          26213013 doubles
5799          Length of a trial vector is           50
5800          Algorithm : Incore multiple tensor contraction
5801          Estimated peak GA usage is            632525 doubles
5802          Estimated peak MA usage is               600 doubles
5803
5804    1 smallest eigenvalue differences (eV)
5805--------------------------------------------------------
5806  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
5807--------------------------------------------------------
5808    1    1    5    6 b3g      -0.442     0.803    33.878
5809--------------------------------------------------------
5810
5811  Entering Davidson iterations
5812  Restricted singlet excited states
5813
5814  Iter   NTrls   NConv    DeltaV     DeltaE      Time
5815  ----  ------  ------  ---------  ---------  ---------
5816    1      1       0     0.15E-01   0.10+100        0.1
5817    2      2       0     0.10E-01   0.57E-02        0.1
5818    3      3       1     0.37E-05   0.38E-04        0.1
5819  ----  ------  ------  ---------  ---------  ---------
5820  Convergence criterion met
5821
5822  Ground state ag       -128.486143380607 a.u.
5823
5824  ----------------------------------------------------------------------------
5825  Root   1 singlet b3g            1.244985031 a.u.               33.8778 eV
5826  ----------------------------------------------------------------------------
5827     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
5828     Transition Moments   XX -0.00001  XY  0.00000  XZ  0.00000
5829     Transition Moments   YY -0.00001  YZ -0.00050  ZZ  0.00000
5830     Dipole Oscillator Strength                         0.00000
5831
5832     Occ.    3  b1u ---  Virt.    8  b2u   -0.70652
5833     Occ.    5  b2u ---  Virt.    6  b1u    0.70770
5834
5835              Target root =      1
5836          Target symmetry = none
5837      Ground state energy =   -128.486143380607
5838        Excitation energy =      1.244985030528
5839     Excited state energy =   -127.241158350079
5840
5841
5842    1 smallest eigenvalue differences (eV)
5843--------------------------------------------------------
5844  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
5845--------------------------------------------------------
5846    1    1    5    6 b3g      -0.442     0.803    33.878
5847--------------------------------------------------------
5848
5849  Entering Davidson iterations
5850  Restricted triplet excited states
5851
5852  Iter   NTrls   NConv    DeltaV     DeltaE      Time
5853  ----  ------  ------  ---------  ---------  ---------
5854    1      1       0     0.29E-01   0.10+100        0.1
5855    2      2       0     0.57E-02   0.28E-01        0.1
5856    3      3       1     0.68E-04   0.97E-05        0.1
5857  ----  ------  ------  ---------  ---------  ---------
5858  Convergence criterion met
5859
5860  Ground state ag       -128.486143380607 a.u.
5861
5862  ----------------------------------------------------------------------------
5863  Root   1 triplet b3g            1.189385206 a.u.               32.3648 eV
5864  ----------------------------------------------------------------------------
5865     Transition Moments                    Spin forbidden
5866     Oscillator Strength                   Spin forbidden
5867
5868     Occ.    3  b1u ---  Virt.    8  b2u   -0.70698
5869     Occ.    5  b2u ---  Virt.    6  b1u   -0.70722
5870
5871              Target root =      1
5872          Target symmetry = none
5873      Ground state energy =   -128.486143380607
5874        Excitation energy =      1.189385205613
5875     Excited state energy =   -127.296758174994
5876
5877
5878 Task  times  cpu:        0.8s     wall:        0.8s
5879
5880
5881                                NWChem Input Module
5882                                -------------------
5883
5884
5885
5886                                 NWChem DFT Module
5887                                 -----------------
5888
5889
5890
5891
5892 Summary of "ao basis" -> "ao basis" (cartesian)
5893 ------------------------------------------------------------------------------
5894       Tag                 Description            Shells   Functions and Types
5895 ---------------- ------------------------------  ------  ---------------------
5896 Ne                      user specified              6       15   3s2p1d
5897
5898
5899      Symmetry analysis of basis
5900      --------------------------
5901
5902        ag          6
5903        au          0
5904        b1g         1
5905        b1u         2
5906        b2g         1
5907        b2u         2
5908        b3g         1
5909        b3u         2
5910
5911  Caching 1-el integrals
5912
5913            General Information
5914            -------------------
5915          SCF calculation type: DFT
5916          Wavefunction type:  closed shell.
5917          No. of atoms     :     5
5918          No. of electrons :    10
5919           Alpha electrons :     5
5920            Beta electrons :     5
5921          Charge           :     0
5922          Spin multiplicity:     1
5923          Use of symmetry is: off; symmetry adaption is: on
5924          Maximum number of iterations:  30
5925          AO basis - number of functions:    15
5926                     number of shells:     6
5927          Convergence on energy requested: 1.00D-06
5928          Convergence on density requested: 1.00D-05
5929          Convergence on gradient requested: 5.00D-04
5930
5931              XC Information
5932              --------------
5933                        RevPBE Exchange Functional  1.000
5934
5935             Grid Information
5936             ----------------
5937          Grid used for XC integration:  medium
5938          Radial quadrature: Mura-Knowles
5939          Angular quadrature: Lebedev.
5940          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
5941          ---              ---------- --------- --------- ---------
5942          bq                  0.00        0           0.0         0
5943          Ne                  0.50       49           3.0       434
5944          Grid pruning is: on
5945          Number of quadrature shells:    49
5946          Spatial weights used:  Erf1
5947
5948          Convergence Information
5949          -----------------------
5950          Convergence aids based upon iterative change in
5951          total energy or number of iterations.
5952          Levelshifting, if invoked, occurs when the
5953          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
5954          DIIS, if invoked, will attempt to extrapolate
5955          using up to (NFOCK): 10 stored Fock matrices.
5956
5957                    Damping( 0%)  Levelshifting(0.5)       DIIS
5958                  --------------- ------------------- ---------------
5959          dE  on:    start            ASAP                start
5960          dE off:    2 iters         30 iters            30 iters
5961
5962
5963      Screening Tolerance Information
5964      -------------------------------
5965          Density screening/tol_rho: 1.00D-10
5966          AO Gaussian exp screening on grid/accAOfunc:  14
5967          CD Gaussian exp screening on grid/accCDfunc:  20
5968          XC Gaussian exp screening on grid/accXCfunc:  20
5969          Schwarz screening/accCoul: 1.00D-08
5970
5971
5972      Superposition of Atomic Density Guess
5973      -------------------------------------
5974
5975 Sum of atomic energies:        -128.50462544
5976
5977      Non-variational initial energy
5978      ------------------------------
5979
5980 Total energy =    -128.504625
5981 1-e energy   =    -182.542959
5982 2-e energy   =      54.038334
5983 HOMO         =      -0.852608
5984 LUMO         =       1.078252
5985
5986
5987      Symmetry analysis of molecular orbitals - initial
5988      -------------------------------------------------
5989
5990  Numbering of irreducible representations:
5991
5992     1 ag          2 au          3 b1g         4 b1u         5 b2g
5993     6 b2u         7 b3g         8 b3u
5994
5995  Orbital symmetries:
5996
5997     1 ag          2 ag          3 b1u         4 b3u         5 b2u
5998     6 b1u         7 b3u         8 b2u         9 ag         10 ag
5999    11 b2g        12 b3g        13 b1g        14 ag         15 ag
6000
6001   Time after variat. SCF:     13.3
6002   Time prior to 1st pass:     13.3
6003
6004 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
6005 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
6006 Max. records in memory =      9        Max. recs in file   = *********
6007
6008
6009           Memory utilization after 1st SCF pass:
6010           Heap Space remaining (MW):       13.00            12995161
6011          Stack Space remaining (MW):       13.11            13106992
6012
6013   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
6014 ---------------- ----- ----------------- --------- --------- ---------  ------
6015 d= 0,ls=0.0,diis     1   -128.5522958677 -1.29D+02  1.03D-02  8.00D-02    13.3
6016 d= 0,ls=0.0,diis     2   -128.5520554666  2.40D-04  6.74D-03  3.24D-02    13.4
6017 d= 0,ls=0.0,diis     3   -128.5537450138 -1.69D-03  2.31D-03  8.48D-03    13.4
6018 d= 0,ls=0.0,diis     4   -128.5543551002 -6.10D-04  8.68D-06  1.26D-07    13.5
6019 d= 0,ls=0.0,diis     5   -128.5543551091 -8.92D-09  9.96D-09  8.66D-14    13.5
6020
6021
6022         Total DFT energy =     -128.554355109067
6023      One electron energy =     -182.245771202898
6024           Coulomb energy =       65.757791044084
6025    Exchange-Corr. energy =      -12.066374950253
6026 Nuclear repulsion energy =        0.000000000000
6027
6028 Numeric. integr. density =        9.999999353401
6029
6030     Total iterative time =      0.3s
6031
6032
6033
6034                  Occupations of the irreducible representations
6035                  ----------------------------------------------
6036
6037                     irrep           alpha         beta
6038                     --------     --------     --------
6039                     ag                2.0          2.0
6040                     au                0.0          0.0
6041                     b1g               0.0          0.0
6042                     b1u               1.0          1.0
6043                     b2g               0.0          0.0
6044                     b2u               1.0          1.0
6045                     b3g               0.0          0.0
6046                     b3u               1.0          1.0
6047
6048
6049                       DFT Final Molecular Orbital Analysis
6050                       ------------------------------------
6051
6052 Vector    1  Occ=2.000000D+00  E=-3.049074D+01  Symmetry=ag
6053              MO Center=  5.4D-20, -4.2D-12,  5.4D-20, r^2= 9.5D-03
6054   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6055  ----- ------------  ---------------      ----- ------------  ---------------
6056     1      0.999290  5 Ne s
6057
6058 Vector    2  Occ=2.000000D+00  E=-1.280832D+00  Symmetry=ag
6059              MO Center=  6.9D-17, -3.5D-10,  3.3D-17, r^2= 2.7D-01
6060   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6061  ----- ------------  ---------------      ----- ------------  ---------------
6062     2      0.566494  5 Ne s                  3      0.528850  5 Ne s
6063     1     -0.259744  5 Ne s
6064
6065 Vector    3  Occ=2.000000D+00  E=-4.394741D-01  Symmetry=b1u
6066              MO Center= -5.3D-18, -8.9D-10, -8.6D-17, r^2= 3.6D-01
6067   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6068  ----- ------------  ---------------      ----- ------------  ---------------
6069     6      0.800733  5 Ne pz                 9      0.335309  5 Ne pz
6070
6071 Vector    4  Occ=2.000000D+00  E=-4.394718D-01  Symmetry=b3u
6072              MO Center= -2.4D-16, -8.9D-10, -1.6D-17, r^2= 3.6D-01
6073   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6074  ----- ------------  ---------------      ----- ------------  ---------------
6075     4      0.800734  5 Ne px                 7      0.335307  5 Ne px
6076
6077 Vector    5  Occ=2.000000D+00  E=-4.394695D-01  Symmetry=b2u
6078              MO Center=  3.2D-21,  5.8D-10,  2.5D-22, r^2= 3.6D-01
6079   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6080  ----- ------------  ---------------      ----- ------------  ---------------
6081     5      0.800736  5 Ne py                 8      0.335305  5 Ne py
6082
6083 Vector    6  Occ=0.000000D+00  E= 8.104517D-01  Symmetry=b1u
6084              MO Center=  2.4D-18, -4.5D-10,  8.6D-16, r^2= 1.1D+00
6085   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6086  ----- ------------  ---------------      ----- ------------  ---------------
6087     9      1.074364  5 Ne pz                 6     -0.790897  5 Ne pz
6088
6089 Vector    7  Occ=0.000000D+00  E= 8.104588D-01  Symmetry=b3u
6090              MO Center=  2.1D-15, -4.5D-10, -4.7D-18, r^2= 1.1D+00
6091   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6092  ----- ------------  ---------------      ----- ------------  ---------------
6093     7      1.074365  5 Ne px                 4     -0.790895  5 Ne px
6094
6095 Vector    8  Occ=0.000000D+00  E= 8.104660D-01  Symmetry=b2u
6096              MO Center=  7.9D-21, -2.3D-10,  7.5D-22, r^2= 1.1D+00
6097   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6098  ----- ------------  ---------------      ----- ------------  ---------------
6099     8      1.074366  5 Ne py                 5     -0.790894  5 Ne py
6100
6101 Vector    9  Occ=0.000000D+00  E= 1.084813D+00  Symmetry=ag
6102              MO Center= -1.9D-15, -3.4D-25, -8.5D-16, r^2= 9.2D-01
6103   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6104  ----- ------------  ---------------      ----- ------------  ---------------
6105     3      2.616957  5 Ne s                  2     -1.479843  5 Ne s
6106    10     -0.544030  5 Ne dxx               13     -0.544032  5 Ne dyy
6107    15     -0.544029  5 Ne dzz
6108
6109 Vector   10  Occ=0.000000D+00  E= 2.643996D+00  Symmetry=ag
6110              MO Center= -9.5D-18,  4.3D-26,  3.9D-18, r^2= 4.1D-01
6111   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6112  ----- ------------  ---------------      ----- ------------  ---------------
6113    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
6114    13     -0.258819  5 Ne dyy
6115
6116 Vector   11  Occ=0.000000D+00  E= 2.643996D+00  Symmetry=b2g
6117              MO Center=  2.9D-18, -7.6D-36,  2.1D-17, r^2= 4.1D-01
6118   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6119  ----- ------------  ---------------      ----- ------------  ---------------
6120    12      1.732051  5 Ne dxz
6121
6122 Vector   12  Occ=0.000000D+00  E= 2.643998D+00  Symmetry=b3g
6123              MO Center=  3.2D-27,  1.3D-09,  5.2D-19, r^2= 4.1D-01
6124   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6125  ----- ------------  ---------------      ----- ------------  ---------------
6126    14      1.732051  5 Ne dyz
6127
6128 Vector   13  Occ=0.000000D+00  E= 2.644000D+00  Symmetry=b1g
6129              MO Center= -2.4D-18,  1.3D-09, -3.9D-27, r^2= 4.1D-01
6130   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6131  ----- ------------  ---------------      ----- ------------  ---------------
6132    11      1.732051  5 Ne dxy
6133
6134 Vector   14  Occ=0.000000D+00  E= 2.644000D+00  Symmetry=ag
6135              MO Center=  5.0D-18,  4.4D-26,  3.6D-17, r^2= 4.1D-01
6136   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6137  ----- ------------  ---------------      ----- ------------  ---------------
6138    13      0.965924  5 Ne dyy               10     -0.707109  5 Ne dxx
6139    15     -0.258819  5 Ne dzz
6140
6141 Vector   15  Occ=0.000000D+00  E= 4.780956D+00  Symmetry=ag
6142              MO Center= -3.9D-18, -1.8D-25, -5.0D-18, r^2= 5.6D-01
6143   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6144  ----- ------------  ---------------      ----- ------------  ---------------
6145     3      2.654713  5 Ne s                 10     -1.417258  5 Ne dxx
6146    13     -1.417259  5 Ne dyy               15     -1.417258  5 Ne dzz
6147     1     -0.439329  5 Ne s                  2      0.389789  5 Ne s
6148
6149
6150 center of mass
6151 --------------
6152 x =   0.00000000 y =   0.00000000 z =   0.00000000
6153
6154 moments of inertia (a.u.)
6155 ------------------
6156           0.000000000000           0.000000000000           0.000000000000
6157           0.000000000000           0.000000000000           0.000000000000
6158           0.000000000000           0.000000000000           0.000000000000
6159
6160     Multipole analysis of the density
6161     ---------------------------------
6162
6163     L   x y z        total         alpha         beta         nuclear
6164     -   - - -        -----         -----         ----         -------
6165     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
6166
6167     1   1 0 0      0.000000      0.000000      0.000000      0.000000
6168     1   0 1 0      0.000000      0.000000      0.000000      0.000000
6169     1   0 0 1      0.000000      0.000000      0.000000      0.000000
6170
6171     2   2 0 0     -3.229880     -1.614940     -1.614940      0.000000
6172     2   1 1 0      0.000000      0.000000      0.000000      0.000000
6173     2   1 0 1      0.000000      0.000000      0.000000      0.000000
6174     2   0 2 0     -3.229874     -1.614937     -1.614937      0.000000
6175     2   0 1 1      0.000000      0.000000      0.000000      0.000000
6176     2   0 0 2     -3.229885     -1.614943     -1.614943      0.000000
6177
6178                                NWChem TDDFT Module
6179                                -------------------
6180
6181
6182            General Information
6183            -------------------
6184           No. of orbitals :    30
6185            Alpha orbitals :    15
6186             Beta orbitals :    15
6187        Alpha frozen cores :     0
6188         Beta frozen cores :     0
6189     Alpha frozen virtuals :     0
6190      Beta frozen virtuals :     0
6191         Spin multiplicity :     1
6192    Number of AO functions :    15
6193        Use of symmetry is : off
6194      Symmetry adaption is : on
6195         Schwarz screening : 0.10D-07
6196
6197              XC Information
6198              --------------
6199                 RevPBE Exchange Functional   1.00
6200
6201             TDDFT Information
6202             -----------------
6203          Calculation type : Tamm-Dancoff TDDFT
6204         Wavefunction type : Restricted singlets & triplets
6205          No. of electrons :    10
6206           Alpha electrons :     5
6207            Beta electrons :     5
6208              No. of roots :     1
6209          Max subspacesize :  4200
6210            Max iterations :   100
6211               Target root :     1
6212           Target symmetry : none
6213      Symmetry restriction : off
6214                 Algorithm : Optimal
6215        Davidson threshold : 0.10D-03
6216
6217            Memory Information
6218            ------------------
6219          Available GA space size is          26214175 doubles
6220          Available MA space size is          26213013 doubles
6221          Length of a trial vector is           50
6222          Algorithm : Incore multiple tensor contraction
6223          Estimated peak GA usage is            632525 doubles
6224          Estimated peak MA usage is               600 doubles
6225
6226    1 smallest eigenvalue differences (eV)
6227--------------------------------------------------------
6228  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
6229--------------------------------------------------------
6230    1    1    5    6 b3g      -0.439     0.810    34.012
6231--------------------------------------------------------
6232
6233  Entering Davidson iterations
6234  Restricted singlet excited states
6235
6236  Iter   NTrls   NConv    DeltaV     DeltaE      Time
6237  ----  ------  ------  ---------  ---------  ---------
6238    1      1       0     0.15E-01   0.10+100        0.1
6239    2      2       0     0.11E-01   0.37E-02        0.1
6240    3      3       1     0.14E-05   0.40E-04        0.1
6241  ----  ------  ------  ---------  ---------  ---------
6242  Convergence criterion met
6243
6244  Ground state ag       -128.554355109067 a.u.
6245
6246  ----------------------------------------------------------------------------
6247  Root   1 singlet b3g            1.249930656 a.u.               34.0124 eV
6248  ----------------------------------------------------------------------------
6249     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
6250     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
6251     Transition Moments   YY  0.00000  YZ -0.00076  ZZ  0.00000
6252     Dipole Oscillator Strength                         0.00000
6253
6254     Occ.    3  b1u ---  Virt.    8  b2u   -0.70621
6255     Occ.    5  b2u ---  Virt.    6  b1u    0.70800
6256
6257              Target root =      1
6258          Target symmetry = none
6259      Ground state energy =   -128.554355109067
6260        Excitation energy =      1.249930655597
6261     Excited state energy =   -127.304424453470
6262
6263
6264    1 smallest eigenvalue differences (eV)
6265--------------------------------------------------------
6266  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
6267--------------------------------------------------------
6268    1    1    5    6 b3g      -0.439     0.810    34.012
6269--------------------------------------------------------
6270
6271  Entering Davidson iterations
6272  Restricted triplet excited states
6273
6274  Iter   NTrls   NConv    DeltaV     DeltaE      Time
6275  ----  ------  ------  ---------  ---------  ---------
6276    1      1       0     0.31E-01   0.10+100        0.1
6277    2      2       0     0.55E-02   0.30E-01        0.1
6278    3      3       1     0.73E-04   0.87E-05        0.1
6279  ----  ------  ------  ---------  ---------  ---------
6280  Convergence criterion met
6281
6282  Ground state ag       -128.554355109067 a.u.
6283
6284  ----------------------------------------------------------------------------
6285  Root   1 triplet b3g            1.190539757 a.u.               32.3962 eV
6286  ----------------------------------------------------------------------------
6287     Transition Moments                    Spin forbidden
6288     Oscillator Strength                   Spin forbidden
6289
6290     Occ.    3  b1u ---  Virt.    8  b2u   -0.70699
6291     Occ.    5  b2u ---  Virt.    6  b1u   -0.70722
6292
6293              Target root =      1
6294          Target symmetry = none
6295      Ground state energy =   -128.554355109067
6296        Excitation energy =      1.190539756662
6297     Excited state energy =   -127.363815352404
6298
6299
6300 Task  times  cpu:        0.8s     wall:        0.8s
6301
6302
6303                                NWChem Input Module
6304                                -------------------
6305
6306
6307
6308                                 NWChem DFT Module
6309                                 -----------------
6310
6311
6312
6313
6314 Summary of "ao basis" -> "ao basis" (cartesian)
6315 ------------------------------------------------------------------------------
6316       Tag                 Description            Shells   Functions and Types
6317 ---------------- ------------------------------  ------  ---------------------
6318 Ne                      user specified              6       15   3s2p1d
6319
6320
6321      Symmetry analysis of basis
6322      --------------------------
6323
6324        ag          6
6325        au          0
6326        b1g         1
6327        b1u         2
6328        b2g         1
6329        b2u         2
6330        b3g         1
6331        b3u         2
6332
6333  Caching 1-el integrals
6334
6335            General Information
6336            -------------------
6337          SCF calculation type: DFT
6338          Wavefunction type:  closed shell.
6339          No. of atoms     :     5
6340          No. of electrons :    10
6341           Alpha electrons :     5
6342            Beta electrons :     5
6343          Charge           :     0
6344          Spin multiplicity:     1
6345          Use of symmetry is: off; symmetry adaption is: on
6346          Maximum number of iterations:  30
6347          AO basis - number of functions:    15
6348                     number of shells:     6
6349          Convergence on energy requested: 1.00D-06
6350          Convergence on density requested: 1.00D-05
6351          Convergence on gradient requested: 5.00D-04
6352
6353              XC Information
6354              --------------
6355                          RPBE Exchange Functional  1.000
6356
6357             Grid Information
6358             ----------------
6359          Grid used for XC integration:  medium
6360          Radial quadrature: Mura-Knowles
6361          Angular quadrature: Lebedev.
6362          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
6363          ---              ---------- --------- --------- ---------
6364          bq                  0.00        0           0.0         0
6365          Ne                  0.50       49           3.0       434
6366          Grid pruning is: on
6367          Number of quadrature shells:    49
6368          Spatial weights used:  Erf1
6369
6370          Convergence Information
6371          -----------------------
6372          Convergence aids based upon iterative change in
6373          total energy or number of iterations.
6374          Levelshifting, if invoked, occurs when the
6375          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
6376          DIIS, if invoked, will attempt to extrapolate
6377          using up to (NFOCK): 10 stored Fock matrices.
6378
6379                    Damping( 0%)  Levelshifting(0.5)       DIIS
6380                  --------------- ------------------- ---------------
6381          dE  on:    start            ASAP                start
6382          dE off:    2 iters         30 iters            30 iters
6383
6384
6385      Screening Tolerance Information
6386      -------------------------------
6387          Density screening/tol_rho: 1.00D-10
6388          AO Gaussian exp screening on grid/accAOfunc:  14
6389          CD Gaussian exp screening on grid/accCDfunc:  20
6390          XC Gaussian exp screening on grid/accXCfunc:  20
6391          Schwarz screening/accCoul: 1.00D-08
6392
6393
6394      Superposition of Atomic Density Guess
6395      -------------------------------------
6396
6397 Sum of atomic energies:        -128.50462544
6398
6399      Non-variational initial energy
6400      ------------------------------
6401
6402 Total energy =    -128.504625
6403 1-e energy   =    -182.542959
6404 2-e energy   =      54.038334
6405 HOMO         =      -0.852608
6406 LUMO         =       1.078252
6407
6408
6409      Symmetry analysis of molecular orbitals - initial
6410      -------------------------------------------------
6411
6412  Numbering of irreducible representations:
6413
6414     1 ag          2 au          3 b1g         4 b1u         5 b2g
6415     6 b2u         7 b3g         8 b3u
6416
6417  Orbital symmetries:
6418
6419     1 ag          2 ag          3 b1u         4 b3u         5 b2u
6420     6 b1u         7 b3u         8 b2u         9 ag         10 ag
6421    11 b2g        12 b3g        13 b1g        14 ag         15 ag
6422
6423   Time after variat. SCF:     14.0
6424   Time prior to 1st pass:     14.0
6425
6426 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
6427 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
6428 Max. records in memory =      9        Max. recs in file   = *********
6429
6430
6431           Memory utilization after 1st SCF pass:
6432           Heap Space remaining (MW):       13.00            12995161
6433          Stack Space remaining (MW):       13.11            13106992
6434
6435   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
6436 ---------------- ----- ----------------- --------- --------- ---------  ------
6437 d= 0,ls=0.0,diis     1   -128.5747004642 -1.29D+02  1.02D-02  7.51D-02    14.1
6438 d= 0,ls=0.0,diis     2   -128.5743511806  3.49D-04  6.70D-03  3.33D-02    14.1
6439 d= 0,ls=0.0,diis     3   -128.5761619735 -1.81D-03  2.20D-03  7.73D-03    14.2
6440 d= 0,ls=0.0,diis     4   -128.5767181227 -5.56D-04  9.51D-06  1.30D-07    14.3
6441 d= 0,ls=0.0,diis     5   -128.5767181322 -9.53D-09  3.62D-07  2.09D-10    14.3
6442
6443
6444         Total DFT energy =     -128.576718132228
6445      One electron energy =     -182.244066117536
6446           Coulomb energy =       65.756150838840
6447    Exchange-Corr. energy =      -12.088802853532
6448 Nuclear repulsion energy =        0.000000000000
6449
6450 Numeric. integr. density =        9.999999352535
6451
6452     Total iterative time =      0.3s
6453
6454
6455
6456                  Occupations of the irreducible representations
6457                  ----------------------------------------------
6458
6459                     irrep           alpha         beta
6460                     --------     --------     --------
6461                     ag                2.0          2.0
6462                     au                0.0          0.0
6463                     b1g               0.0          0.0
6464                     b1u               1.0          1.0
6465                     b2g               0.0          0.0
6466                     b2u               1.0          1.0
6467                     b3g               0.0          0.0
6468                     b3u               1.0          1.0
6469
6470
6471                       DFT Final Molecular Orbital Analysis
6472                       ------------------------------------
6473
6474 Vector    1  Occ=2.000000D+00  E=-3.049591D+01  Symmetry=ag
6475              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.5D-03
6476   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6477  ----- ------------  ---------------      ----- ------------  ---------------
6478     1      0.999355  5 Ne s
6479
6480 Vector    2  Occ=2.000000D+00  E=-1.281662D+00  Symmetry=ag
6481              MO Center=  7.3D-17, -2.2D-10, -6.9D-17, r^2= 2.7D-01
6482   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6483  ----- ------------  ---------------      ----- ------------  ---------------
6484     2      0.567399  5 Ne s                  3      0.527313  5 Ne s
6485     1     -0.259677  5 Ne s
6486
6487 Vector    3  Occ=2.000000D+00  E=-4.390921D-01  Symmetry=b1u
6488              MO Center=  1.5D-17, -6.3D-10,  5.2D-17, r^2= 3.6D-01
6489   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6490  ----- ------------  ---------------      ----- ------------  ---------------
6491     6      0.800563  5 Ne pz                 9      0.335540  5 Ne pz
6492
6493 Vector    4  Occ=2.000000D+00  E=-4.390898D-01  Symmetry=b3u
6494              MO Center= -9.4D-17, -6.3D-10, -5.2D-18, r^2= 3.6D-01
6495   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6496  ----- ------------  ---------------      ----- ------------  ---------------
6497     4      0.800565  5 Ne px                 7      0.335538  5 Ne px
6498
6499 Vector    5  Occ=2.000000D+00  E=-4.390875D-01  Symmetry=b2u
6500              MO Center= -1.4D-20,  2.1D-10,  7.0D-21, r^2= 3.6D-01
6501   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6502  ----- ------------  ---------------      ----- ------------  ---------------
6503     5      0.800566  5 Ne py                 8      0.335535  5 Ne py
6504
6505 Vector    6  Occ=0.000000D+00  E= 8.098428D-01  Symmetry=b1u
6506              MO Center= -1.2D-17, -2.5D-10, -1.0D-15, r^2= 1.1D+00
6507   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6508  ----- ------------  ---------------      ----- ------------  ---------------
6509     9      1.074292  5 Ne pz                 6     -0.791069  5 Ne pz
6510
6511 Vector    7  Occ=0.000000D+00  E= 8.098499D-01  Symmetry=b3u
6512              MO Center=  9.5D-18,  1.1D-28, -1.3D-28, r^2= 1.1D+00
6513   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6514  ----- ------------  ---------------      ----- ------------  ---------------
6515     7      1.074293  5 Ne px                 4     -0.791067  5 Ne px
6516
6517 Vector    8  Occ=0.000000D+00  E= 8.098570D-01  Symmetry=b2u
6518              MO Center=  2.4D-26,  7.2D-12,  5.9D-22, r^2= 1.1D+00
6519   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6520  ----- ------------  ---------------      ----- ------------  ---------------
6521     8      1.074294  5 Ne py                 5     -0.791066  5 Ne py
6522
6523 Vector    9  Occ=0.000000D+00  E= 1.086777D+00  Symmetry=ag
6524              MO Center=  3.4D-17, -1.0D-25,  9.6D-16, r^2= 9.2D-01
6525   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6526  ----- ------------  ---------------      ----- ------------  ---------------
6527     3      2.617239  5 Ne s                  2     -1.479505  5 Ne s
6528    10     -0.544010  5 Ne dxx               13     -0.544011  5 Ne dyy
6529    15     -0.544009  5 Ne dzz
6530
6531 Vector   10  Occ=0.000000D+00  E= 2.644038D+00  Symmetry=ag
6532              MO Center=  1.6D-17, -7.5D-27,  6.1D-17, r^2= 4.1D-01
6533   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6534  ----- ------------  ---------------      ----- ------------  ---------------
6535    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
6536    13     -0.258819  5 Ne dyy
6537
6538 Vector   11  Occ=0.000000D+00  E= 2.644038D+00  Symmetry=b2g
6539              MO Center= -2.8D-18,  8.2D-38,  5.2D-18, r^2= 4.1D-01
6540   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6541  ----- ------------  ---------------      ----- ------------  ---------------
6542    12      1.732051  5 Ne dxz
6543
6544 Vector   12  Occ=0.000000D+00  E= 2.644040D+00  Symmetry=b3g
6545              MO Center=  1.4D-28,  8.8D-10, -9.1D-20, r^2= 4.1D-01
6546   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6547  ----- ------------  ---------------      ----- ------------  ---------------
6548    14      1.732051  5 Ne dyz
6549
6550 Vector   13  Occ=0.000000D+00  E= 2.644042D+00  Symmetry=b1g
6551              MO Center=  9.4D-21,  6.3D-10, -1.0D-29, r^2= 4.1D-01
6552   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6553  ----- ------------  ---------------      ----- ------------  ---------------
6554    11      1.732051  5 Ne dxy
6555
6556 Vector   14  Occ=0.000000D+00  E= 2.644042D+00  Symmetry=ag
6557              MO Center= -3.8D-17, -3.2D-25,  2.6D-17, r^2= 4.1D-01
6558   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6559  ----- ------------  ---------------      ----- ------------  ---------------
6560    13      0.965924  5 Ne dyy               10     -0.707108  5 Ne dxx
6561    15     -0.258820  5 Ne dzz
6562
6563 Vector   15  Occ=0.000000D+00  E= 4.780334D+00  Symmetry=ag
6564              MO Center= -4.2D-22,  6.3D-27, -1.0D-18, r^2= 5.6D-01
6565   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6566  ----- ------------  ---------------      ----- ------------  ---------------
6567     3      2.654740  5 Ne s                 10     -1.417266  5 Ne dxx
6568    13     -1.417266  5 Ne dyy               15     -1.417265  5 Ne dzz
6569     1     -0.439224  5 Ne s                  2      0.389757  5 Ne s
6570
6571
6572 center of mass
6573 --------------
6574 x =   0.00000000 y =   0.00000000 z =   0.00000000
6575
6576 moments of inertia (a.u.)
6577 ------------------
6578           0.000000000000           0.000000000000           0.000000000000
6579           0.000000000000           0.000000000000           0.000000000000
6580           0.000000000000           0.000000000000           0.000000000000
6581
6582     Multipole analysis of the density
6583     ---------------------------------
6584
6585     L   x y z        total         alpha         beta         nuclear
6586     -   - - -        -----         -----         ----         -------
6587     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
6588
6589     1   1 0 0      0.000000      0.000000      0.000000      0.000000
6590     1   0 1 0      0.000000      0.000000      0.000000      0.000000
6591     1   0 0 1      0.000000      0.000000      0.000000      0.000000
6592
6593     2   2 0 0     -3.230410     -1.615205     -1.615205      0.000000
6594     2   1 1 0      0.000000      0.000000      0.000000      0.000000
6595     2   1 0 1      0.000000      0.000000      0.000000      0.000000
6596     2   0 2 0     -3.230405     -1.615202     -1.615202      0.000000
6597     2   0 1 1      0.000000      0.000000      0.000000      0.000000
6598     2   0 0 2     -3.230416     -1.615208     -1.615208      0.000000
6599
6600                                NWChem TDDFT Module
6601                                -------------------
6602
6603
6604            General Information
6605            -------------------
6606           No. of orbitals :    30
6607            Alpha orbitals :    15
6608             Beta orbitals :    15
6609        Alpha frozen cores :     0
6610         Beta frozen cores :     0
6611     Alpha frozen virtuals :     0
6612      Beta frozen virtuals :     0
6613         Spin multiplicity :     1
6614    Number of AO functions :    15
6615        Use of symmetry is : off
6616      Symmetry adaption is : on
6617         Schwarz screening : 0.10D-07
6618
6619              XC Information
6620              --------------
6621                   RPBE Exchange Functional   1.00
6622
6623             TDDFT Information
6624             -----------------
6625          Calculation type : Tamm-Dancoff TDDFT
6626         Wavefunction type : Restricted singlets & triplets
6627          No. of electrons :    10
6628           Alpha electrons :     5
6629            Beta electrons :     5
6630              No. of roots :     1
6631          Max subspacesize :  4200
6632            Max iterations :   100
6633               Target root :     1
6634           Target symmetry : none
6635      Symmetry restriction : off
6636                 Algorithm : Optimal
6637        Davidson threshold : 0.10D-03
6638
6639            Memory Information
6640            ------------------
6641          Available GA space size is          26214175 doubles
6642          Available MA space size is          26213013 doubles
6643          Length of a trial vector is           50
6644          Algorithm : Incore multiple tensor contraction
6645          Estimated peak GA usage is            632525 doubles
6646          Estimated peak MA usage is               600 doubles
6647
6648    1 smallest eigenvalue differences (eV)
6649--------------------------------------------------------
6650  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
6651--------------------------------------------------------
6652    1    1    5    6 b3g      -0.439     0.810    33.985
6653--------------------------------------------------------
6654
6655  Entering Davidson iterations
6656  Restricted singlet excited states
6657
6658  Iter   NTrls   NConv    DeltaV     DeltaE      Time
6659  ----  ------  ------  ---------  ---------  ---------
6660    1      1       0     0.16E-01   0.10+100        0.1
6661    2      2       0     0.11E-01   0.47E-02        0.1
6662    3      3       1     0.92E-05   0.43E-04        0.1
6663  ----  ------  ------  ---------  ---------  ---------
6664  Convergence criterion met
6665
6666  Ground state ag       -128.576718132228 a.u.
6667
6668  ----------------------------------------------------------------------------
6669  Root   1 singlet b3g            1.248939753 a.u.               33.9854 eV
6670  ----------------------------------------------------------------------------
6671     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
6672     Transition Moments   XX  0.00001  XY  0.00000  XZ  0.00000
6673     Transition Moments   YY  0.00001  YZ -0.00060  ZZ  0.00001
6674     Dipole Oscillator Strength                         0.00000
6675
6676     Occ.    3  b1u ---  Virt.    8  b2u   -0.70640
6677     Occ.    5  b2u ---  Virt.    6  b1u    0.70781
6678
6679              Target root =      1
6680          Target symmetry = none
6681      Ground state energy =   -128.576718132228
6682        Excitation energy =      1.248939753449
6683     Excited state energy =   -127.327778378779
6684
6685
6686    1 smallest eigenvalue differences (eV)
6687--------------------------------------------------------
6688  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
6689--------------------------------------------------------
6690    1    1    5    6 b3g      -0.439     0.810    33.985
6691--------------------------------------------------------
6692
6693  Entering Davidson iterations
6694  Restricted triplet excited states
6695
6696  Iter   NTrls   NConv    DeltaV     DeltaE      Time
6697  ----  ------  ------  ---------  ---------  ---------
6698    1      1       0     0.30E-01   0.10+100        0.1
6699    2      2       0     0.52E-02   0.29E-01        0.1
6700    3      3       1     0.74E-04   0.75E-05        0.1
6701  ----  ------  ------  ---------  ---------  ---------
6702  Convergence criterion met
6703
6704  Ground state ag       -128.576718132228 a.u.
6705
6706  ----------------------------------------------------------------------------
6707  Root   1 triplet b3g            1.191500450 a.u.               32.4224 eV
6708  ----------------------------------------------------------------------------
6709     Transition Moments                    Spin forbidden
6710     Oscillator Strength                   Spin forbidden
6711
6712     Occ.    3  b1u ---  Virt.    8  b2u   -0.70699
6713     Occ.    5  b2u ---  Virt.    6  b1u   -0.70722
6714
6715              Target root =      1
6716          Target symmetry = none
6717      Ground state energy =   -128.576718132228
6718        Excitation energy =      1.191500450076
6719     Excited state energy =   -127.385217682152
6720
6721
6722 Task  times  cpu:        0.8s     wall:        0.8s
6723
6724
6725                                NWChem Input Module
6726                                -------------------
6727
6728
6729
6730                                 NWChem DFT Module
6731                                 -----------------
6732
6733
6734
6735
6736 Summary of "ao basis" -> "ao basis" (cartesian)
6737 ------------------------------------------------------------------------------
6738       Tag                 Description            Shells   Functions and Types
6739 ---------------- ------------------------------  ------  ---------------------
6740 Ne                      user specified              6       15   3s2p1d
6741
6742
6743      Symmetry analysis of basis
6744      --------------------------
6745
6746        ag          6
6747        au          0
6748        b1g         1
6749        b1u         2
6750        b2g         1
6751        b2u         2
6752        b3g         1
6753        b3u         2
6754
6755  int_init: cando_txs set to always be  F
6756  Caching 1-el integrals
6757
6758            General Information
6759            -------------------
6760          SCF calculation type: DFT
6761          Wavefunction type:  closed shell.
6762          No. of atoms     :     5
6763          No. of electrons :    10
6764           Alpha electrons :     5
6765            Beta electrons :     5
6766          Charge           :     0
6767          Spin multiplicity:     1
6768          Use of symmetry is: off; symmetry adaption is: on
6769          Maximum number of iterations:  30
6770          This is a Direct SCF calculation.
6771          AO basis - number of functions:    15
6772                     number of shells:     6
6773          Convergence on energy requested: 1.00D-06
6774          Convergence on density requested: 1.00D-05
6775          Convergence on gradient requested: 5.00D-04
6776
6777              XC Information
6778              --------------
6779                     Hartree-Fock (Exact) Exchange  1.000
6780                     LC-wPBE(h)Exchange Functional  1.000
6781
6782           Range-Separation Parameters
6783           ---------------------------
6784           Alpha           :  0.00
6785           Beta            :  1.00
6786           Gamma           :  0.30
6787           Short-Range HF  :     F
6788
6789             Grid Information
6790             ----------------
6791          Grid used for XC integration:  medium
6792          Radial quadrature: Mura-Knowles
6793          Angular quadrature: Lebedev.
6794          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
6795          ---              ---------- --------- --------- ---------
6796          bq                  0.00        0           0.0         0
6797          Ne                  0.50       49           3.0       434
6798          Grid pruning is: on
6799          Number of quadrature shells:    49
6800          Spatial weights used:  Erf1
6801
6802          Convergence Information
6803          -----------------------
6804          Convergence aids based upon iterative change in
6805          total energy or number of iterations.
6806          Levelshifting, if invoked, occurs when the
6807          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
6808          DIIS, if invoked, will attempt to extrapolate
6809          using up to (NFOCK): 10 stored Fock matrices.
6810
6811                    Damping( 0%)  Levelshifting(0.5)       DIIS
6812                  --------------- ------------------- ---------------
6813          dE  on:    start            ASAP                start
6814          dE off:    2 iters         30 iters            30 iters
6815
6816
6817      Screening Tolerance Information
6818      -------------------------------
6819          Density screening/tol_rho: 1.00D-10
6820          AO Gaussian exp screening on grid/accAOfunc:  14
6821          CD Gaussian exp screening on grid/accCDfunc:  20
6822          XC Gaussian exp screening on grid/accXCfunc:  20
6823          Schwarz screening/accCoul: 1.00D-08
6824
6825
6826      Superposition of Atomic Density Guess
6827      -------------------------------------
6828
6829 Sum of atomic energies:        -128.50462544
6830
6831      Non-variational initial energy
6832      ------------------------------
6833
6834 Total energy =    -128.504625
6835 1-e energy   =    -182.542959
6836 2-e energy   =      54.038334
6837 HOMO         =      -0.852608
6838 LUMO         =       1.078252
6839
6840
6841      Symmetry analysis of molecular orbitals - initial
6842      -------------------------------------------------
6843
6844  Numbering of irreducible representations:
6845
6846     1 ag          2 au          3 b1g         4 b1u         5 b2g
6847     6 b2u         7 b3g         8 b3u
6848
6849  Orbital symmetries:
6850
6851     1 ag          2 ag          3 b1u         4 b3u         5 b2u
6852     6 b1u         7 b3u         8 b2u         9 ag         10 ag
6853    11 b2g        12 b3g        13 b1g        14 ag         15 ag
6854
6855   Time after variat. SCF:     14.8
6856   Time prior to 1st pass:     14.8
6857
6858 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
6859 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
6860 Max. records in memory =      9        Max. recs in file   = *********
6861
6862
6863           Memory utilization after 1st SCF pass:
6864           Heap Space remaining (MW):       13.00            12996024
6865          Stack Space remaining (MW):       13.11            13106992
6866
6867   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
6868 ---------------- ----- ----------------- --------- --------- ---------  ------
6869 d= 0,ls=0.0,diis     1   -128.5057567917 -1.29D+02  9.74D-03  9.53D-02    14.8
6870 d= 0,ls=0.0,diis     2   -128.5070337230 -1.28D-03  4.47D-03  1.63D-02    14.9
6871 d= 0,ls=0.0,diis     3   -128.5078998806 -8.66D-04  1.50D-03  3.65D-03    15.0
6872 d= 0,ls=0.0,diis     4   -128.5081517336 -2.52D-04  2.54D-05  1.35D-07    15.0
6873 d= 0,ls=0.0,diis     5   -128.5081517487 -1.52D-08  1.44D-06  3.41D-09    15.1
6874
6875
6876         Total DFT energy =     -128.508151748725
6877      One electron energy =     -182.241765108558
6878           Coulomb energy =       65.752304438273
6879    Exchange-Corr. energy =      -12.018691078440
6880 Nuclear repulsion energy =        0.000000000000
6881
6882 Numeric. integr. density =        9.999999356393
6883
6884     Total iterative time =      0.3s
6885
6886
6887
6888                  Occupations of the irreducible representations
6889                  ----------------------------------------------
6890
6891                     irrep           alpha         beta
6892                     --------     --------     --------
6893                     ag                2.0          2.0
6894                     au                0.0          0.0
6895                     b1g               0.0          0.0
6896                     b1u               1.0          1.0
6897                     b2g               0.0          0.0
6898                     b2u               1.0          1.0
6899                     b3g               0.0          0.0
6900                     b3u               1.0          1.0
6901
6902
6903                       DFT Final Molecular Orbital Analysis
6904                       ------------------------------------
6905
6906 Vector    1  Occ=2.000000D+00  E=-3.064735D+01  Symmetry=ag
6907              MO Center= -1.3D-19,  4.3D-15,  2.1D-19, r^2= 9.5D-03
6908   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6909  ----- ------------  ---------------      ----- ------------  ---------------
6910     1      0.999123  5 Ne s
6911
6912 Vector    2  Occ=2.000000D+00  E=-1.451034D+00  Symmetry=ag
6913              MO Center= -5.8D-18, -4.9D-12, -4.3D-17, r^2= 2.8D-01
6914   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6915  ----- ------------  ---------------      ----- ------------  ---------------
6916     2      0.561554  5 Ne s                  3      0.537130  5 Ne s
6917     1     -0.259893  5 Ne s
6918
6919 Vector    3  Occ=2.000000D+00  E=-6.010775D-01  Symmetry=b1u
6920              MO Center= -9.8D-18, -6.0D-12, -5.4D-17, r^2= 3.6D-01
6921   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6922  ----- ------------  ---------------      ----- ------------  ---------------
6923     6      0.801317  5 Ne pz                 9      0.334516  5 Ne pz
6924
6925 Vector    4  Occ=2.000000D+00  E=-6.010753D-01  Symmetry=b3u
6926              MO Center=  1.7D-18, -6.3D-12,  3.3D-18, r^2= 3.6D-01
6927   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6928  ----- ------------  ---------------      ----- ------------  ---------------
6929     4      0.801318  5 Ne px                 7      0.334513  5 Ne px
6930
6931 Vector    5  Occ=2.000000D+00  E=-6.010730D-01  Symmetry=b2u
6932              MO Center=  7.4D-18,  5.0D-12, -1.3D-17, r^2= 3.6D-01
6933   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6934  ----- ------------  ---------------      ----- ------------  ---------------
6935     5      0.801320  5 Ne py                 8      0.334511  5 Ne py
6936
6937 Vector    6  Occ=0.000000D+00  E= 9.480702D-01  Symmetry=b1u
6938              MO Center=  7.4D-18, -1.3D-11,  1.6D-15, r^2= 1.1D+00
6939   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6940  ----- ------------  ---------------      ----- ------------  ---------------
6941     9      1.074612  5 Ne pz                 6     -0.790305  5 Ne pz
6942
6943 Vector    7  Occ=0.000000D+00  E= 9.480773D-01  Symmetry=b3u
6944              MO Center=  7.7D-16, -1.3D-11, -2.2D-18, r^2= 1.1D+00
6945   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6946  ----- ------------  ---------------      ----- ------------  ---------------
6947     7      1.074612  5 Ne px                 4     -0.790304  5 Ne px
6948
6949 Vector    8  Occ=0.000000D+00  E= 9.480844D-01  Symmetry=b2u
6950              MO Center= -4.9D-18,  1.5D-09,  1.1D-17, r^2= 1.1D+00
6951   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6952  ----- ------------  ---------------      ----- ------------  ---------------
6953     8      1.074613  5 Ne py                 5     -0.790302  5 Ne py
6954
6955 Vector    9  Occ=0.000000D+00  E= 1.225187D+00  Symmetry=ag
6956              MO Center= -7.4D-16, -1.5D-09, -1.5D-15, r^2= 9.2D-01
6957   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6958  ----- ------------  ---------------      ----- ------------  ---------------
6959     3      2.622429  5 Ne s                  2     -1.480636  5 Ne s
6960    10     -0.547891  5 Ne dxx               13     -0.547893  5 Ne dyy
6961    15     -0.547890  5 Ne dzz
6962
6963 Vector   10  Occ=0.000000D+00  E= 2.797465D+00  Symmetry=ag
6964              MO Center= -2.6D-17,  5.6D-12,  2.3D-17, r^2= 4.1D-01
6965   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6966  ----- ------------  ---------------      ----- ------------  ---------------
6967    15      0.965927  5 Ne dzz               10     -0.707106  5 Ne dxx
6968    13     -0.258817  5 Ne dyy
6969
6970 Vector   11  Occ=0.000000D+00  E= 2.797465D+00  Symmetry=b2g
6971              MO Center=  2.4D-18, -3.1D-27, -1.0D-18, r^2= 4.1D-01
6972   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6973  ----- ------------  ---------------      ----- ------------  ---------------
6974    12      1.732051  5 Ne dxz
6975
6976 Vector   12  Occ=0.000000D+00  E= 2.797467D+00  Symmetry=b3g
6977              MO Center=  1.2D-20,  1.9D-11,  1.4D-18, r^2= 4.1D-01
6978   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6979  ----- ------------  ---------------      ----- ------------  ---------------
6980    14      1.732051  5 Ne dyz
6981
6982 Vector   13  Occ=0.000000D+00  E= 2.797469D+00  Symmetry=b1g
6983              MO Center= -2.6D-18,  1.9D-11,  3.9D-21, r^2= 4.1D-01
6984   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6985  ----- ------------  ---------------      ----- ------------  ---------------
6986    11      1.732051  5 Ne dxy
6987
6988 Vector   14  Occ=0.000000D+00  E= 2.797469D+00  Symmetry=ag
6989              MO Center=  2.0D-17,  7.8D-11,  2.9D-18, r^2= 4.1D-01
6990   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6991  ----- ------------  ---------------      ----- ------------  ---------------
6992    13      0.965925  5 Ne dyy               10     -0.707108  5 Ne dxx
6993    15     -0.258821  5 Ne dzz
6994
6995 Vector   15  Occ=0.000000D+00  E= 4.936352D+00  Symmetry=ag
6996              MO Center= -2.5D-17, -9.9D-11, -3.0D-17, r^2= 5.6D-01
6997   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
6998  ----- ------------  ---------------      ----- ------------  ---------------
6999     3      2.647644  5 Ne s                 10     -1.415770  5 Ne dxx
7000    13     -1.415771  5 Ne dyy               15     -1.415770  5 Ne dzz
7001     1     -0.439626  5 Ne s                  2      0.393902  5 Ne s
7002
7003
7004 center of mass
7005 --------------
7006 x =   0.00000000 y =   0.00000000 z =   0.00000000
7007
7008 moments of inertia (a.u.)
7009 ------------------
7010           0.000000000000           0.000000000000           0.000000000000
7011           0.000000000000           0.000000000000           0.000000000000
7012           0.000000000000           0.000000000000           0.000000000000
7013
7014     Multipole analysis of the density
7015     ---------------------------------
7016
7017     L   x y z        total         alpha         beta         nuclear
7018     -   - - -        -----         -----         ----         -------
7019     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
7020
7021     1   1 0 0      0.000000      0.000000      0.000000      0.000000
7022     1   0 1 0      0.000000      0.000000      0.000000      0.000000
7023     1   0 0 1      0.000000      0.000000      0.000000      0.000000
7024
7025     2   2 0 0     -3.229594     -1.614797     -1.614797      0.000000
7026     2   1 1 0      0.000000      0.000000      0.000000      0.000000
7027     2   1 0 1      0.000000      0.000000      0.000000      0.000000
7028     2   0 2 0     -3.229589     -1.614794     -1.614794      0.000000
7029     2   0 1 1      0.000000      0.000000      0.000000      0.000000
7030     2   0 0 2     -3.229600     -1.614800     -1.614800      0.000000
7031
7032  int_init: cando_txs set to always be  F
7033                                NWChem TDDFT Module
7034                                -------------------
7035
7036
7037            General Information
7038            -------------------
7039           No. of orbitals :    30
7040            Alpha orbitals :    15
7041             Beta orbitals :    15
7042        Alpha frozen cores :     0
7043         Beta frozen cores :     0
7044     Alpha frozen virtuals :     0
7045      Beta frozen virtuals :     0
7046         Spin multiplicity :     1
7047    Number of AO functions :    15
7048        Use of symmetry is : off
7049      Symmetry adaption is : on
7050         Schwarz screening : 0.10D-07
7051
7052              XC Information
7053              --------------
7054              Hartree-Fock (Exact) Exchange   1.00
7055              LC-wPBE(h)Exchange Functional   1.00
7056
7057             TDDFT Information
7058             -----------------
7059          Calculation type : Tamm-Dancoff TDDFT
7060         Wavefunction type : Restricted singlets & triplets
7061          No. of electrons :    10
7062           Alpha electrons :     5
7063            Beta electrons :     5
7064              No. of roots :     1
7065          Max subspacesize :  4200
7066            Max iterations :   100
7067               Target root :     1
7068           Target symmetry : none
7069      Symmetry restriction : off
7070                 Algorithm : Optimal
7071        Davidson threshold : 0.10D-03
7072
7073            Memory Information
7074            ------------------
7075          Available GA space size is          26214175 doubles
7076          Available MA space size is          26213876 doubles
7077          Length of a trial vector is           50
7078          Algorithm : Incore multiple tensor contraction
7079          Estimated peak GA usage is            632525 doubles
7080          Estimated peak MA usage is               600 doubles
7081
7082    1 smallest eigenvalue differences (eV)
7083--------------------------------------------------------
7084  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
7085--------------------------------------------------------
7086    1    1    5    6 b3g      -0.601     0.948    42.154
7087--------------------------------------------------------
7088
7089  Entering Davidson iterations
7090  Restricted singlet excited states
7091
7092  Iter   NTrls   NConv    DeltaV     DeltaE      Time
7093  ----  ------  ------  ---------  ---------  ---------
7094    1      1       0     0.17E-01   0.10+100        0.3
7095    2      2       0     0.26E-01   0.59E-03        0.3
7096    3      3       0     0.35E-02   0.56E-02        0.3
7097    4      4       1     0.18E-08   0.38E-06        0.3
7098  ----  ------  ------  ---------  ---------  ---------
7099  Convergence criterion met
7100
7101  Ground state ag       -128.508151748725 a.u.
7102
7103  ----------------------------------------------------------------------------
7104  Root   1 singlet b3g            1.254637676 a.u.               34.1404 eV
7105  ----------------------------------------------------------------------------
7106     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
7107     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
7108     Transition Moments   YY  0.00000  YZ  0.00046  ZZ  0.00000
7109     Dipole Oscillator Strength                         0.00000
7110
7111     Occ.    3  b1u ---  Virt.    8  b2u    0.70657
7112     Occ.    5  b2u ---  Virt.    6  b1u   -0.70765
7113
7114              Target root =      1
7115          Target symmetry = none
7116      Ground state energy =   -128.508151748725
7117        Excitation energy =      1.254637675932
7118     Excited state energy =   -127.253514072793
7119
7120
7121    1 smallest eigenvalue differences (eV)
7122--------------------------------------------------------
7123  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
7124--------------------------------------------------------
7125    1    1    5    6 b3g      -0.601     0.948    42.154
7126--------------------------------------------------------
7127
7128  Entering Davidson iterations
7129  Restricted triplet excited states
7130
7131  Iter   NTrls   NConv    DeltaV     DeltaE      Time
7132  ----  ------  ------  ---------  ---------  ---------
7133    1      1       0     0.28E-01   0.10+100        0.3
7134    2      2       0     0.40E-01   0.27E-01        0.3
7135    3      3       0     0.30E-02   0.42E-03        0.3
7136    4      4       1     0.89E-10   0.30E-06        0.3
7137  ----  ------  ------  ---------  ---------  ---------
7138  Convergence criterion met
7139
7140  Ground state ag       -128.508151748725 a.u.
7141
7142  ----------------------------------------------------------------------------
7143  Root   1 triplet b3g            1.200216783 a.u.               32.6596 eV
7144  ----------------------------------------------------------------------------
7145     Transition Moments                    Spin forbidden
7146     Oscillator Strength                   Spin forbidden
7147
7148     Occ.    3  b1u ---  Virt.    8  b2u   -0.70698
7149     Occ.    5  b2u ---  Virt.    6  b1u   -0.70723
7150
7151              Target root =      1
7152          Target symmetry = none
7153      Ground state energy =   -128.508151748725
7154        Excitation energy =      1.200216783169
7155     Excited state energy =   -127.307934965556
7156
7157
7158 Task  times  cpu:        2.5s     wall:        2.5s
7159
7160
7161                                NWChem Input Module
7162                                -------------------
7163
7164
7165  xc_inp: hfexch multiplicative factor not found.
7166
7167                                 NWChem DFT Module
7168                                 -----------------
7169
7170
7171
7172
7173 Summary of "ao basis" -> "ao basis" (cartesian)
7174 ------------------------------------------------------------------------------
7175       Tag                 Description            Shells   Functions and Types
7176 ---------------- ------------------------------  ------  ---------------------
7177 Ne                      user specified              6       15   3s2p1d
7178
7179
7180      Symmetry analysis of basis
7181      --------------------------
7182
7183        ag          6
7184        au          0
7185        b1g         1
7186        b1u         2
7187        b2g         1
7188        b2u         2
7189        b3g         1
7190        b3u         2
7191
7192  Caching 1-el integrals
7193
7194            General Information
7195            -------------------
7196          SCF calculation type: DFT
7197          Wavefunction type:  closed shell.
7198          No. of atoms     :     5
7199          No. of electrons :    10
7200           Alpha electrons :     5
7201            Beta electrons :     5
7202          Charge           :     0
7203          Spin multiplicity:     1
7204          Use of symmetry is: off; symmetry adaption is: on
7205          Maximum number of iterations:  30
7206          AO basis - number of functions:    15
7207                     number of shells:     6
7208          Convergence on energy requested: 1.00D-06
7209          Convergence on density requested: 1.00D-05
7210          Convergence on gradient requested: 5.00D-04
7211
7212              XC Information
7213              --------------
7214                     Hartree-Fock (Exact) Exchange  1.000
7215                      VWN I Correlation Functional  1.000 local
7216
7217             Grid Information
7218             ----------------
7219          Grid used for XC integration:  medium
7220          Radial quadrature: Mura-Knowles
7221          Angular quadrature: Lebedev.
7222          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
7223          ---              ---------- --------- --------- ---------
7224          bq                  0.00        0           0.0         0
7225          Ne                  0.50       49           3.0       434
7226          Grid pruning is: on
7227          Number of quadrature shells:    49
7228          Spatial weights used:  Erf1
7229
7230          Convergence Information
7231          -----------------------
7232          Convergence aids based upon iterative change in
7233          total energy or number of iterations.
7234          Levelshifting, if invoked, occurs when the
7235          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
7236          DIIS, if invoked, will attempt to extrapolate
7237          using up to (NFOCK): 10 stored Fock matrices.
7238
7239                    Damping( 0%)  Levelshifting(0.5)       DIIS
7240                  --------------- ------------------- ---------------
7241          dE  on:    start            ASAP                start
7242          dE off:    2 iters         30 iters            30 iters
7243
7244
7245      Screening Tolerance Information
7246      -------------------------------
7247          Density screening/tol_rho: 1.00D-10
7248          AO Gaussian exp screening on grid/accAOfunc:  14
7249          CD Gaussian exp screening on grid/accCDfunc:  20
7250          XC Gaussian exp screening on grid/accXCfunc:  20
7251          Schwarz screening/accCoul: 1.00D-08
7252
7253
7254      Superposition of Atomic Density Guess
7255      -------------------------------------
7256
7257 Sum of atomic energies:        -128.50462544
7258
7259      Non-variational initial energy
7260      ------------------------------
7261
7262 Total energy =    -128.504625
7263 1-e energy   =    -182.542959
7264 2-e energy   =      54.038334
7265 HOMO         =      -0.852608
7266 LUMO         =       1.078252
7267
7268
7269      Symmetry analysis of molecular orbitals - initial
7270      -------------------------------------------------
7271
7272  Numbering of irreducible representations:
7273
7274     1 ag          2 au          3 b1g         4 b1u         5 b2g
7275     6 b2u         7 b3g         8 b3u
7276
7277  Orbital symmetries:
7278
7279     1 ag          2 ag          3 b1u         4 b3u         5 b2u
7280     6 b1u         7 b3u         8 b2u         9 ag         10 ag
7281    11 b2g        12 b3g        13 b1g        14 ag         15 ag
7282
7283   Time after variat. SCF:     17.3
7284   Time prior to 1st pass:     17.3
7285
7286 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
7287 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
7288 Max. records in memory =      9        Max. recs in file   = *********
7289
7290
7291           Memory utilization after 1st SCF pass:
7292           Heap Space remaining (MW):       13.00            12995161
7293          Stack Space remaining (MW):       13.11            13106992
7294
7295   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
7296 ---------------- ----- ----------------- --------- --------- ---------  ------
7297 d= 0,ls=0.0,diis     1   -129.2516711135 -1.29D+02  3.34D-03  6.77D-03    17.3
7298 d= 0,ls=0.0,diis     2   -129.2520791091 -4.08D-04  9.44D-04  1.60D-03    17.4
7299 d= 0,ls=0.0,diis     3   -129.2521850549 -1.06D-04  4.31D-05  1.44D-06    17.4
7300 d= 0,ls=0.0,diis     4   -129.2521851118 -5.69D-08  1.54D-06  4.13D-09    17.5
7301
7302
7303         Total DFT energy =     -129.252185111764
7304      One electron energy =     -182.747701712509
7305           Coulomb energy =       66.339467518855
7306    Exchange-Corr. energy =      -12.843950918110
7307 Nuclear repulsion energy =        0.000000000000
7308
7309 Numeric. integr. density =        9.999999404161
7310
7311     Total iterative time =      0.2s
7312
7313
7314
7315                  Occupations of the irreducible representations
7316                  ----------------------------------------------
7317
7318                     irrep           alpha         beta
7319                     --------     --------     --------
7320                     ag                2.0          2.0
7321                     au                0.0          0.0
7322                     b1g               0.0          0.0
7323                     b1u               1.0          1.0
7324                     b2g               0.0          0.0
7325                     b2u               1.0          1.0
7326                     b3g               0.0          0.0
7327                     b3u               1.0          1.0
7328
7329
7330                       DFT Final Molecular Orbital Analysis
7331                       ------------------------------------
7332
7333 Vector    1  Occ=2.000000D+00  E=-3.281762D+01  Symmetry=ag
7334              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.5D-03
7335   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7336  ----- ------------  ---------------      ----- ------------  ---------------
7337     1      1.000425  5 Ne s
7338
7339 Vector    2  Occ=2.000000D+00  E=-1.992678D+00  Symmetry=ag
7340              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 2.7D-01
7341   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7342  ----- ------------  ---------------      ----- ------------  ---------------
7343     2      0.581727  5 Ne s                  3      0.487697  5 Ne s
7344     1     -0.257322  5 Ne s
7345
7346 Vector    3  Occ=2.000000D+00  E=-9.121265D-01  Symmetry=b1u
7347              MO Center=  2.3D-17, -2.2D-11,  1.0D-17, r^2= 3.5D-01
7348   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7349  ----- ------------  ---------------      ----- ------------  ---------------
7350     6      0.810659  5 Ne pz                 9      0.321712  5 Ne pz
7351
7352 Vector    4  Occ=2.000000D+00  E=-9.121251D-01  Symmetry=b3u
7353              MO Center= -7.3D-17, -2.8D-11, -1.5D-17, r^2= 3.5D-01
7354   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7355  ----- ------------  ---------------      ----- ------------  ---------------
7356     4      0.810660  5 Ne px                 7      0.321710  5 Ne px
7357
7358 Vector    5  Occ=2.000000D+00  E=-9.121236D-01  Symmetry=b2u
7359              MO Center=  8.3D-22,  7.1D-28,  2.6D-23, r^2= 3.5D-01
7360   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7361  ----- ------------  ---------------      ----- ------------  ---------------
7362     5      0.810662  5 Ne py                 8      0.321707  5 Ne py
7363
7364 Vector    6  Occ=0.000000D+00  E= 1.031583D+00  Symmetry=b1u
7365              MO Center= -1.6D-17, -1.1D-10, -2.0D-16, r^2= 1.1D+00
7366   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7367  ----- ------------  ---------------      ----- ------------  ---------------
7368     9      1.078514  5 Ne pz                 6     -0.780720  5 Ne pz
7369
7370 Vector    7  Occ=0.000000D+00  E= 1.031589D+00  Symmetry=b3u
7371              MO Center=  2.2D-26,  9.6D-28,  2.6D-27, r^2= 1.1D+00
7372   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7373  ----- ------------  ---------------      ----- ------------  ---------------
7374     7      1.078515  5 Ne px                 4     -0.780718  5 Ne px
7375
7376 Vector    8  Occ=0.000000D+00  E= 1.031596D+00  Symmetry=b2u
7377              MO Center=  7.8D-28, -3.4D-29, -2.3D-23, r^2= 1.1D+00
7378   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7379  ----- ------------  ---------------      ----- ------------  ---------------
7380     8      1.078515  5 Ne py                 5     -0.780716  5 Ne py
7381
7382 Vector    9  Occ=0.000000D+00  E= 1.287426D+00  Symmetry=ag
7383              MO Center=  1.8D-17, -1.8D-43,  1.4D-16, r^2= 9.4D-01
7384   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7385  ----- ------------  ---------------      ----- ------------  ---------------
7386     3      2.680101  5 Ne s                  2     -1.464381  5 Ne s
7387    10     -0.574746  5 Ne dxx               13     -0.574747  5 Ne dyy
7388    15     -0.574745  5 Ne dzz
7389
7390 Vector   10  Occ=0.000000D+00  E= 2.969359D+00  Symmetry=ag
7391              MO Center=  4.7D-17,  1.1D-26,  5.5D-17, r^2= 4.1D-01
7392   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7393  ----- ------------  ---------------      ----- ------------  ---------------
7394    15      0.965927  5 Ne dzz               10     -0.707106  5 Ne dxx
7395    13     -0.258817  5 Ne dyy
7396
7397 Vector   11  Occ=0.000000D+00  E= 2.969360D+00  Symmetry=b2g
7398              MO Center= -7.3D-18, -1.2D-36,  1.5D-17, r^2= 4.1D-01
7399   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7400  ----- ------------  ---------------      ----- ------------  ---------------
7401    12      1.732051  5 Ne dxz
7402
7403 Vector   12  Occ=0.000000D+00  E= 2.969361D+00  Symmetry=b3g
7404              MO Center= -4.7D-27,  1.3D-10, -3.8D-20, r^2= 4.1D-01
7405   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7406  ----- ------------  ---------------      ----- ------------  ---------------
7407    14      1.732051  5 Ne dyz
7408
7409 Vector   13  Occ=0.000000D+00  E= 2.969363D+00  Symmetry=b1g
7410              MO Center= -1.1D-19,  2.8D-11, -5.3D-27, r^2= 4.1D-01
7411   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7412  ----- ------------  ---------------      ----- ------------  ---------------
7413    11      1.732051  5 Ne dxy
7414
7415 Vector   14  Occ=0.000000D+00  E= 2.969364D+00  Symmetry=ag
7416              MO Center=  8.2D-18,  4.9D-26, -4.9D-18, r^2= 4.1D-01
7417   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7418  ----- ------------  ---------------      ----- ------------  ---------------
7419    13      0.965925  5 Ne dyy               10     -0.707107  5 Ne dxx
7420    15     -0.258821  5 Ne dzz
7421
7422 Vector   15  Occ=0.000000D+00  E= 5.290230D+00  Symmetry=ag
7423              MO Center= -1.2D-20,  1.0D-25, -1.4D-18, r^2= 5.4D-01
7424   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7425  ----- ------------  ---------------      ----- ------------  ---------------
7426     3      2.599002  5 Ne s                 10     -1.405021  5 Ne dxx
7427    13     -1.405022  5 Ne dyy               15     -1.405021  5 Ne dzz
7428     1     -0.438181  5 Ne s                  2      0.424258  5 Ne s
7429
7430
7431 center of mass
7432 --------------
7433 x =   0.00000000 y =   0.00000000 z =   0.00000000
7434
7435 moments of inertia (a.u.)
7436 ------------------
7437           0.000000000000           0.000000000000           0.000000000000
7438           0.000000000000           0.000000000000           0.000000000000
7439           0.000000000000           0.000000000000           0.000000000000
7440
7441     Multipole analysis of the density
7442     ---------------------------------
7443
7444     L   x y z        total         alpha         beta         nuclear
7445     -   - - -        -----         -----         ----         -------
7446     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
7447
7448     1   1 0 0      0.000000      0.000000      0.000000      0.000000
7449     1   0 1 0      0.000000      0.000000      0.000000      0.000000
7450     1   0 0 1      0.000000      0.000000      0.000000      0.000000
7451
7452     2   2 0 0     -3.140944     -1.570472     -1.570472      0.000000
7453     2   1 1 0      0.000000      0.000000      0.000000      0.000000
7454     2   1 0 1      0.000000      0.000000      0.000000      0.000000
7455     2   0 2 0     -3.140938     -1.570469     -1.570469      0.000000
7456     2   0 1 1      0.000000      0.000000      0.000000      0.000000
7457     2   0 0 2     -3.140949     -1.570475     -1.570475      0.000000
7458
7459                                NWChem TDDFT Module
7460                                -------------------
7461
7462
7463            General Information
7464            -------------------
7465           No. of orbitals :    30
7466            Alpha orbitals :    15
7467             Beta orbitals :    15
7468        Alpha frozen cores :     0
7469         Beta frozen cores :     0
7470     Alpha frozen virtuals :     0
7471      Beta frozen virtuals :     0
7472         Spin multiplicity :     1
7473    Number of AO functions :    15
7474        Use of symmetry is : off
7475      Symmetry adaption is : on
7476         Schwarz screening : 0.10D-07
7477
7478              XC Information
7479              --------------
7480              Hartree-Fock (Exact) Exchange   1.00
7481               VWN I Correlation Functional   1.00 local
7482
7483             TDDFT Information
7484             -----------------
7485          Calculation type : Tamm-Dancoff TDDFT
7486         Wavefunction type : Restricted singlets & triplets
7487          No. of electrons :    10
7488           Alpha electrons :     5
7489            Beta electrons :     5
7490              No. of roots :     1
7491          Max subspacesize :  4200
7492            Max iterations :   100
7493               Target root :     1
7494           Target symmetry : none
7495      Symmetry restriction : off
7496                 Algorithm : Optimal
7497        Davidson threshold : 0.10D-03
7498
7499            Memory Information
7500            ------------------
7501          Available GA space size is          26214175 doubles
7502          Available MA space size is          26213013 doubles
7503          Length of a trial vector is           50
7504          Algorithm : Incore multiple tensor contraction
7505          Estimated peak GA usage is            632525 doubles
7506          Estimated peak MA usage is               600 doubles
7507
7508    1 smallest eigenvalue differences (eV)
7509--------------------------------------------------------
7510  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
7511--------------------------------------------------------
7512    1    1    5    6 b3g      -0.912     1.032    52.891
7513--------------------------------------------------------
7514
7515  Entering Davidson iterations
7516  Restricted singlet excited states
7517
7518  Iter   NTrls   NConv    DeltaV     DeltaE      Time
7519  ----  ------  ------  ---------  ---------  ---------
7520    1      1       0     0.13E-01   0.10+100        0.1
7521    2      2       0     0.17E-01   0.24E-03        0.1
7522    3      3       0     0.44E-01   0.51E-02        0.1
7523    4      4       1     0.79E-09   0.60E-04        0.1
7524  ----  ------  ------  ---------  ---------  ---------
7525  Convergence criterion met
7526
7527  Ground state ag       -129.252185111764 a.u.
7528
7529  ----------------------------------------------------------------------------
7530  Root   1 singlet b3g            1.329781100 a.u.               36.1852 eV
7531  ----------------------------------------------------------------------------
7532     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
7533     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
7534     Transition Moments   YY  0.00000  YZ  0.00052  ZZ  0.00000
7535     Dipole Oscillator Strength                         0.00000
7536
7537     Occ.    3  b1u ---  Virt.    8  b2u    0.70648
7538     Occ.    5  b2u ---  Virt.    6  b1u   -0.70773
7539
7540              Target root =      1
7541          Target symmetry = none
7542      Ground state energy =   -129.252185111764
7543        Excitation energy =      1.329781100166
7544     Excited state energy =   -127.922404011598
7545
7546
7547    1 smallest eigenvalue differences (eV)
7548--------------------------------------------------------
7549  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
7550--------------------------------------------------------
7551    1    1    5    6 b3g      -0.912     1.032    52.891
7552--------------------------------------------------------
7553
7554  Entering Davidson iterations
7555  Restricted triplet excited states
7556
7557  Iter   NTrls   NConv    DeltaV     DeltaE      Time
7558  ----  ------  ------  ---------  ---------  ---------
7559    1      1       0     0.24E-01   0.10+100        0.1
7560    2      2       0     0.16E+00   0.14E-01        0.1
7561    3      3       0     0.32E-01   0.67E-02        0.1
7562    4      4       1     0.51E-09   0.35E-04        0.1
7563  ----  ------  ------  ---------  ---------  ---------
7564  Convergence criterion met
7565
7566  Ground state ag       -129.252185111764 a.u.
7567
7568  ----------------------------------------------------------------------------
7569  Root   1 triplet b3g            1.289178954 a.u.               35.0804 eV
7570  ----------------------------------------------------------------------------
7571     Transition Moments                    Spin forbidden
7572     Oscillator Strength                   Spin forbidden
7573
7574     Occ.    3  b1u ---  Virt.    8  b2u   -0.70693
7575     Occ.    5  b2u ---  Virt.    6  b1u   -0.70727
7576
7577              Target root =      1
7578          Target symmetry = none
7579      Ground state energy =   -129.252185111764
7580        Excitation energy =      1.289178953516
7581     Excited state energy =   -127.963006158248
7582
7583
7584 Task  times  cpu:        1.2s     wall:        1.2s
7585
7586
7587                                NWChem Input Module
7588                                -------------------
7589
7590
7591  xc_inp: hfexch multiplicative factor not found.
7592
7593                                 NWChem DFT Module
7594                                 -----------------
7595
7596
7597
7598
7599 Summary of "ao basis" -> "ao basis" (cartesian)
7600 ------------------------------------------------------------------------------
7601       Tag                 Description            Shells   Functions and Types
7602 ---------------- ------------------------------  ------  ---------------------
7603 Ne                      user specified              6       15   3s2p1d
7604
7605
7606      Symmetry analysis of basis
7607      --------------------------
7608
7609        ag          6
7610        au          0
7611        b1g         1
7612        b1u         2
7613        b2g         1
7614        b2u         2
7615        b3g         1
7616        b3u         2
7617
7618  Caching 1-el integrals
7619
7620            General Information
7621            -------------------
7622          SCF calculation type: DFT
7623          Wavefunction type:  closed shell.
7624          No. of atoms     :     5
7625          No. of electrons :    10
7626           Alpha electrons :     5
7627            Beta electrons :     5
7628          Charge           :     0
7629          Spin multiplicity:     1
7630          Use of symmetry is: off; symmetry adaption is: on
7631          Maximum number of iterations:  30
7632          AO basis - number of functions:    15
7633                     number of shells:     6
7634          Convergence on energy requested: 1.00D-06
7635          Convergence on density requested: 1.00D-05
7636          Convergence on gradient requested: 5.00D-04
7637
7638              XC Information
7639              --------------
7640                     Hartree-Fock (Exact) Exchange  1.000
7641                  VWN I RPA Correlation Functional  1.000 local
7642
7643             Grid Information
7644             ----------------
7645          Grid used for XC integration:  medium
7646          Radial quadrature: Mura-Knowles
7647          Angular quadrature: Lebedev.
7648          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
7649          ---              ---------- --------- --------- ---------
7650          bq                  0.00        0           0.0         0
7651          Ne                  0.50       49           3.0       434
7652          Grid pruning is: on
7653          Number of quadrature shells:    49
7654          Spatial weights used:  Erf1
7655
7656          Convergence Information
7657          -----------------------
7658          Convergence aids based upon iterative change in
7659          total energy or number of iterations.
7660          Levelshifting, if invoked, occurs when the
7661          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
7662          DIIS, if invoked, will attempt to extrapolate
7663          using up to (NFOCK): 10 stored Fock matrices.
7664
7665                    Damping( 0%)  Levelshifting(0.5)       DIIS
7666                  --------------- ------------------- ---------------
7667          dE  on:    start            ASAP                start
7668          dE off:    2 iters         30 iters            30 iters
7669
7670
7671      Screening Tolerance Information
7672      -------------------------------
7673          Density screening/tol_rho: 1.00D-10
7674          AO Gaussian exp screening on grid/accAOfunc:  14
7675          CD Gaussian exp screening on grid/accCDfunc:  20
7676          XC Gaussian exp screening on grid/accXCfunc:  20
7677          Schwarz screening/accCoul: 1.00D-08
7678
7679
7680      Superposition of Atomic Density Guess
7681      -------------------------------------
7682
7683 Sum of atomic energies:        -128.50462544
7684
7685      Non-variational initial energy
7686      ------------------------------
7687
7688 Total energy =    -128.504625
7689 1-e energy   =    -182.542959
7690 2-e energy   =      54.038334
7691 HOMO         =      -0.852608
7692 LUMO         =       1.078252
7693
7694
7695      Symmetry analysis of molecular orbitals - initial
7696      -------------------------------------------------
7697
7698  Numbering of irreducible representations:
7699
7700     1 ag          2 au          3 b1g         4 b1u         5 b2g
7701     6 b2u         7 b3g         8 b3u
7702
7703  Orbital symmetries:
7704
7705     1 ag          2 ag          3 b1u         4 b3u         5 b2u
7706     6 b1u         7 b3u         8 b2u         9 ag         10 ag
7707    11 b2g        12 b3g        13 b1g        14 ag         15 ag
7708
7709   Time after variat. SCF:     18.4
7710   Time prior to 1st pass:     18.4
7711
7712 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
7713 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
7714 Max. records in memory =      9        Max. recs in file   = *********
7715
7716
7717           Memory utilization after 1st SCF pass:
7718           Heap Space remaining (MW):       13.00            12995161
7719          Stack Space remaining (MW):       13.11            13106992
7720
7721   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
7722 ---------------- ----- ----------------- --------- --------- ---------  ------
7723 d= 0,ls=0.0,diis     1   -129.4532163300 -1.29D+02  3.60D-03  7.83D-03    18.5
7724 d= 0,ls=0.0,diis     2   -129.4536928802 -4.77D-04  1.01D-03  1.87D-03    18.5
7725 d= 0,ls=0.0,diis     3   -129.4538158388 -1.23D-04  4.48D-05  1.81D-06    18.6
7726 d= 0,ls=0.0,diis     4   -129.4538159083 -6.95D-08  1.89D-06  5.08D-09    18.6
7727
7728
7729         Total DFT energy =     -129.453815908332
7730      One electron energy =     -182.763282372077
7731           Coulomb energy =       66.357484455518
7732    Exchange-Corr. energy =      -13.048017991774
7733 Nuclear repulsion energy =        0.000000000000
7734
7735 Numeric. integr. density =        9.999999405870
7736
7737     Total iterative time =      0.2s
7738
7739
7740
7741                  Occupations of the irreducible representations
7742                  ----------------------------------------------
7743
7744                     irrep           alpha         beta
7745                     --------     --------     --------
7746                     ag                2.0          2.0
7747                     au                0.0          0.0
7748                     b1g               0.0          0.0
7749                     b1u               1.0          1.0
7750                     b2g               0.0          0.0
7751                     b2u               1.0          1.0
7752                     b3g               0.0          0.0
7753                     b3u               1.0          1.0
7754
7755
7756                       DFT Final Molecular Orbital Analysis
7757                       ------------------------------------
7758
7759 Vector    1  Occ=2.000000D+00  E=-3.283677D+01  Symmetry=ag
7760              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.5D-03
7761   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7762  ----- ------------  ---------------      ----- ------------  ---------------
7763     1      1.000425  5 Ne s
7764
7765 Vector    2  Occ=2.000000D+00  E=-2.011958D+00  Symmetry=ag
7766              MO Center=  2.9D-17, -7.7D-12,  3.7D-17, r^2= 2.7D-01
7767   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7768  ----- ------------  ---------------      ----- ------------  ---------------
7769     2      0.581937  5 Ne s                  3      0.487238  5 Ne s
7770     1     -0.257312  5 Ne s
7771
7772 Vector    3  Occ=2.000000D+00  E=-9.312936D-01  Symmetry=b1u
7773              MO Center= -2.6D-17, -7.3D-11, -8.5D-17, r^2= 3.5D-01
7774   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7775  ----- ------------  ---------------      ----- ------------  ---------------
7776     6      0.810998  5 Ne pz                 9      0.321243  5 Ne pz
7777
7778 Vector    4  Occ=2.000000D+00  E=-9.312921D-01  Symmetry=b3u
7779              MO Center= -3.1D-17, -7.3D-11,  4.6D-17, r^2= 3.5D-01
7780   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7781  ----- ------------  ---------------      ----- ------------  ---------------
7782     4      0.811000  5 Ne px                 7      0.321241  5 Ne px
7783
7784 Vector    5  Occ=2.000000D+00  E=-9.312907D-01  Symmetry=b2u
7785              MO Center= -6.5D-18,  7.8D-12,  1.5D-17, r^2= 3.5D-01
7786   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7787  ----- ------------  ---------------      ----- ------------  ---------------
7788     5      0.811001  5 Ne py                 8      0.321238  5 Ne py
7789
7790 Vector    6  Occ=0.000000D+00  E= 1.013858D+00  Symmetry=b1u
7791              MO Center=  2.4D-17, -1.9D-10,  1.5D-16, r^2= 1.1D+00
7792   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7793  ----- ------------  ---------------      ----- ------------  ---------------
7794     9      1.078654  5 Ne pz                 6     -0.780367  5 Ne pz
7795
7796 Vector    7  Occ=0.000000D+00  E= 1.013865D+00  Symmetry=b3u
7797              MO Center=  6.4D-17, -1.9D-10, -4.4D-17, r^2= 1.1D+00
7798   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7799  ----- ------------  ---------------      ----- ------------  ---------------
7800     7      1.078654  5 Ne px                 4     -0.780365  5 Ne px
7801
7802 Vector    8  Occ=0.000000D+00  E= 1.013871D+00  Symmetry=b2u
7803              MO Center= -7.0D-22,  1.1D-11, -3.7D-23, r^2= 1.1D+00
7804   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7805  ----- ------------  ---------------      ----- ------------  ---------------
7806     8      1.078655  5 Ne py                 5     -0.780364  5 Ne py
7807
7808 Vector    9  Occ=0.000000D+00  E= 1.269309D+00  Symmetry=ag
7809              MO Center= -4.9D-17, -3.0D-10, -1.4D-16, r^2= 9.4D-01
7810   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7811  ----- ------------  ---------------      ----- ------------  ---------------
7812     3      2.679793  5 Ne s                  2     -1.464356  5 Ne s
7813    10     -0.574538  5 Ne dxx               13     -0.574539  5 Ne dyy
7814    15     -0.574537  5 Ne dzz
7815
7816 Vector   10  Occ=0.000000D+00  E= 2.950201D+00  Symmetry=ag
7817              MO Center= -2.4D-18,  1.9D-11,  2.4D-17, r^2= 4.1D-01
7818   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7819  ----- ------------  ---------------      ----- ------------  ---------------
7820    15      0.965927  5 Ne dzz               10     -0.707106  5 Ne dxx
7821    13     -0.258817  5 Ne dyy
7822
7823 Vector   11  Occ=0.000000D+00  E= 2.950202D+00  Symmetry=b2g
7824              MO Center=  1.8D-18, -1.2D-26, -1.9D-18, r^2= 4.1D-01
7825   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7826  ----- ------------  ---------------      ----- ------------  ---------------
7827    12      1.732051  5 Ne dxz
7828
7829 Vector   12  Occ=0.000000D+00  E= 2.950204D+00  Symmetry=b3g
7830              MO Center= -1.4D-19,  2.6D-10, -1.5D-17, r^2= 4.1D-01
7831   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7832  ----- ------------  ---------------      ----- ------------  ---------------
7833    14      1.732051  5 Ne dyz
7834
7835 Vector   13  Occ=0.000000D+00  E= 2.950205D+00  Symmetry=b1g
7836              MO Center=  6.5D-18,  2.6D-10, -6.3D-20, r^2= 4.1D-01
7837   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7838  ----- ------------  ---------------      ----- ------------  ---------------
7839    11      1.732051  5 Ne dxy
7840
7841 Vector   14  Occ=0.000000D+00  E= 2.950206D+00  Symmetry=ag
7842              MO Center= -1.5D-17,  2.6D-10,  5.4D-18, r^2= 4.1D-01
7843   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7844  ----- ------------  ---------------      ----- ------------  ---------------
7845    13      0.965925  5 Ne dyy               10     -0.707107  5 Ne dxx
7846    15     -0.258821  5 Ne dzz
7847
7848 Vector   15  Occ=0.000000D+00  E= 5.271527D+00  Symmetry=ag
7849              MO Center=  4.2D-18,  7.7D-12,  3.1D-18, r^2= 5.4D-01
7850   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
7851  ----- ------------  ---------------      ----- ------------  ---------------
7852     3      2.599406  5 Ne s                 10     -1.405105  5 Ne dxx
7853    13     -1.405106  5 Ne dyy               15     -1.405105  5 Ne dzz
7854     1     -0.438186  5 Ne s                  2      0.424057  5 Ne s
7855
7856
7857 center of mass
7858 --------------
7859 x =   0.00000000 y =   0.00000000 z =   0.00000000
7860
7861 moments of inertia (a.u.)
7862 ------------------
7863           0.000000000000           0.000000000000           0.000000000000
7864           0.000000000000           0.000000000000           0.000000000000
7865           0.000000000000           0.000000000000           0.000000000000
7866
7867     Multipole analysis of the density
7868     ---------------------------------
7869
7870     L   x y z        total         alpha         beta         nuclear
7871     -   - - -        -----         -----         ----         -------
7872     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
7873
7874     1   1 0 0      0.000000      0.000000      0.000000      0.000000
7875     1   0 1 0      0.000000      0.000000      0.000000      0.000000
7876     1   0 0 1      0.000000      0.000000      0.000000      0.000000
7877
7878     2   2 0 0     -3.138206     -1.569103     -1.569103      0.000000
7879     2   1 1 0      0.000000      0.000000      0.000000      0.000000
7880     2   1 0 1      0.000000      0.000000      0.000000      0.000000
7881     2   0 2 0     -3.138201     -1.569100     -1.569100      0.000000
7882     2   0 1 1      0.000000      0.000000      0.000000      0.000000
7883     2   0 0 2     -3.138212     -1.569106     -1.569106      0.000000
7884
7885                                NWChem TDDFT Module
7886                                -------------------
7887
7888
7889            General Information
7890            -------------------
7891           No. of orbitals :    30
7892            Alpha orbitals :    15
7893             Beta orbitals :    15
7894        Alpha frozen cores :     0
7895         Beta frozen cores :     0
7896     Alpha frozen virtuals :     0
7897      Beta frozen virtuals :     0
7898         Spin multiplicity :     1
7899    Number of AO functions :    15
7900        Use of symmetry is : off
7901      Symmetry adaption is : on
7902         Schwarz screening : 0.10D-07
7903
7904              XC Information
7905              --------------
7906              Hartree-Fock (Exact) Exchange   1.00
7907           VWN I RPA Correlation Functional   1.00 local
7908
7909             TDDFT Information
7910             -----------------
7911          Calculation type : Tamm-Dancoff TDDFT
7912         Wavefunction type : Restricted singlets & triplets
7913          No. of electrons :    10
7914           Alpha electrons :     5
7915            Beta electrons :     5
7916              No. of roots :     1
7917          Max subspacesize :  4200
7918            Max iterations :   100
7919               Target root :     1
7920           Target symmetry : none
7921      Symmetry restriction : off
7922                 Algorithm : Optimal
7923        Davidson threshold : 0.10D-03
7924
7925            Memory Information
7926            ------------------
7927          Available GA space size is          26214175 doubles
7928          Available MA space size is          26213013 doubles
7929          Length of a trial vector is           50
7930          Algorithm : Incore multiple tensor contraction
7931          Estimated peak GA usage is            632525 doubles
7932          Estimated peak MA usage is               600 doubles
7933
7934    1 smallest eigenvalue differences (eV)
7935--------------------------------------------------------
7936  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
7937--------------------------------------------------------
7938    1    1    5    6 b3g      -0.931     1.014    52.930
7939--------------------------------------------------------
7940
7941  Entering Davidson iterations
7942  Restricted singlet excited states
7943
7944  Iter   NTrls   NConv    DeltaV     DeltaE      Time
7945  ----  ------  ------  ---------  ---------  ---------
7946    1      1       0     0.13E-01   0.10+100        0.1
7947    2      2       0     0.16E-01   0.23E-03        0.1
7948    3      3       0     0.46E-01   0.50E-02        0.1
7949    4      4       1     0.87E-09   0.63E-04        0.1
7950  ----  ------  ------  ---------  ---------  ---------
7951  Convergence criterion met
7952
7953  Ground state ag       -129.453815908332 a.u.
7954
7955  ----------------------------------------------------------------------------
7956  Root   1 singlet b3g            1.331319991 a.u.               36.2271 eV
7957  ----------------------------------------------------------------------------
7958     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
7959     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
7960     Transition Moments   YY  0.00000  YZ  0.00053  ZZ  0.00000
7961     Dipole Oscillator Strength                         0.00000
7962
7963     Occ.    3  b1u ---  Virt.    8  b2u    0.70647
7964     Occ.    5  b2u ---  Virt.    6  b1u   -0.70775
7965
7966              Target root =      1
7967          Target symmetry = none
7968      Ground state energy =   -129.453815908332
7969        Excitation energy =      1.331319990960
7970     Excited state energy =   -128.122495917373
7971
7972
7973    1 smallest eigenvalue differences (eV)
7974--------------------------------------------------------
7975  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
7976--------------------------------------------------------
7977    1    1    5    6 b3g      -0.931     1.014    52.930
7978--------------------------------------------------------
7979
7980  Entering Davidson iterations
7981  Restricted triplet excited states
7982
7983  Iter   NTrls   NConv    DeltaV     DeltaE      Time
7984  ----  ------  ------  ---------  ---------  ---------
7985    1      1       0     0.24E-01   0.10+100        0.1
7986    2      2       0     0.16E+00   0.14E-01        0.1
7987    3      3       0     0.32E-01   0.65E-02        0.1
7988    4      4       1     0.41E-09   0.34E-04        0.1
7989  ----  ------  ------  ---------  ---------  ---------
7990  Convergence criterion met
7991
7992  Ground state ag       -129.453815908332 a.u.
7993
7994  ----------------------------------------------------------------------------
7995  Root   1 triplet b3g            1.290236893 a.u.               35.1091 eV
7996  ----------------------------------------------------------------------------
7997     Transition Moments                    Spin forbidden
7998     Oscillator Strength                   Spin forbidden
7999
8000     Occ.    3  b1u ---  Virt.    8  b2u   -0.70693
8001     Occ.    5  b2u ---  Virt.    6  b1u   -0.70727
8002
8003              Target root =      1
8004          Target symmetry = none
8005      Ground state energy =   -129.453815908332
8006        Excitation energy =      1.290236892689
8007     Excited state energy =   -128.163579015644
8008
8009
8010 Task  times  cpu:        1.2s     wall:        1.2s
8011
8012
8013                                NWChem Input Module
8014                                -------------------
8015
8016
8017  xc_inp: hfexch multiplicative factor not found.
8018
8019                                 NWChem DFT Module
8020                                 -----------------
8021
8022
8023
8024
8025 Summary of "ao basis" -> "ao basis" (cartesian)
8026 ------------------------------------------------------------------------------
8027       Tag                 Description            Shells   Functions and Types
8028 ---------------- ------------------------------  ------  ---------------------
8029 Ne                      user specified              6       15   3s2p1d
8030
8031
8032      Symmetry analysis of basis
8033      --------------------------
8034
8035        ag          6
8036        au          0
8037        b1g         1
8038        b1u         2
8039        b2g         1
8040        b2u         2
8041        b3g         1
8042        b3u         2
8043
8044  Caching 1-el integrals
8045
8046            General Information
8047            -------------------
8048          SCF calculation type: DFT
8049          Wavefunction type:  closed shell.
8050          No. of atoms     :     5
8051          No. of electrons :    10
8052           Alpha electrons :     5
8053            Beta electrons :     5
8054          Charge           :     0
8055          Spin multiplicity:     1
8056          Use of symmetry is: off; symmetry adaption is: on
8057          Maximum number of iterations:  30
8058          AO basis - number of functions:    15
8059                     number of shells:     6
8060          Convergence on energy requested: 1.00D-06
8061          Convergence on density requested: 1.00D-05
8062          Convergence on gradient requested: 5.00D-04
8063
8064              XC Information
8065              --------------
8066                     Hartree-Fock (Exact) Exchange  1.000
8067                     VWN II Correlation Functional  1.000 local
8068
8069             Grid Information
8070             ----------------
8071          Grid used for XC integration:  medium
8072          Radial quadrature: Mura-Knowles
8073          Angular quadrature: Lebedev.
8074          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
8075          ---              ---------- --------- --------- ---------
8076          bq                  0.00        0           0.0         0
8077          Ne                  0.50       49           3.0       434
8078          Grid pruning is: on
8079          Number of quadrature shells:    49
8080          Spatial weights used:  Erf1
8081
8082          Convergence Information
8083          -----------------------
8084          Convergence aids based upon iterative change in
8085          total energy or number of iterations.
8086          Levelshifting, if invoked, occurs when the
8087          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
8088          DIIS, if invoked, will attempt to extrapolate
8089          using up to (NFOCK): 10 stored Fock matrices.
8090
8091                    Damping( 0%)  Levelshifting(0.5)       DIIS
8092                  --------------- ------------------- ---------------
8093          dE  on:    start            ASAP                start
8094          dE off:    2 iters         30 iters            30 iters
8095
8096
8097      Screening Tolerance Information
8098      -------------------------------
8099          Density screening/tol_rho: 1.00D-10
8100          AO Gaussian exp screening on grid/accAOfunc:  14
8101          CD Gaussian exp screening on grid/accCDfunc:  20
8102          XC Gaussian exp screening on grid/accXCfunc:  20
8103          Schwarz screening/accCoul: 1.00D-08
8104
8105
8106      Superposition of Atomic Density Guess
8107      -------------------------------------
8108
8109 Sum of atomic energies:        -128.50462544
8110
8111      Non-variational initial energy
8112      ------------------------------
8113
8114 Total energy =    -128.504625
8115 1-e energy   =    -182.542959
8116 2-e energy   =      54.038334
8117 HOMO         =      -0.852608
8118 LUMO         =       1.078252
8119
8120
8121      Symmetry analysis of molecular orbitals - initial
8122      -------------------------------------------------
8123
8124  Numbering of irreducible representations:
8125
8126     1 ag          2 au          3 b1g         4 b1u         5 b2g
8127     6 b2u         7 b3g         8 b3u
8128
8129  Orbital symmetries:
8130
8131     1 ag          2 ag          3 b1u         4 b3u         5 b2u
8132     6 b1u         7 b3u         8 b2u         9 ag         10 ag
8133    11 b2g        12 b3g        13 b1g        14 ag         15 ag
8134
8135   Time after variat. SCF:     19.6
8136   Time prior to 1st pass:     19.6
8137
8138 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
8139 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
8140 Max. records in memory =      9        Max. recs in file   = *********
8141
8142
8143           Memory utilization after 1st SCF pass:
8144           Heap Space remaining (MW):       13.00            12995161
8145          Stack Space remaining (MW):       13.11            13106992
8146
8147   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
8148 ---------------- ----- ----------------- --------- --------- ---------  ------
8149 d= 0,ls=0.0,diis     1   -129.2516711135 -1.29D+02  3.34D-03  6.77D-03    19.7
8150 d= 0,ls=0.0,diis     2   -129.2520791091 -4.08D-04  9.44D-04  1.60D-03    19.7
8151 d= 0,ls=0.0,diis     3   -129.2521850549 -1.06D-04  4.31D-05  1.44D-06    19.8
8152 d= 0,ls=0.0,diis     4   -129.2521851118 -5.69D-08  1.54D-06  4.13D-09    19.8
8153
8154
8155         Total DFT energy =     -129.252185111764
8156      One electron energy =     -182.747701712509
8157           Coulomb energy =       66.339467518855
8158    Exchange-Corr. energy =      -12.843950918110
8159 Nuclear repulsion energy =        0.000000000000
8160
8161 Numeric. integr. density =        9.999999404161
8162
8163     Total iterative time =      0.2s
8164
8165
8166
8167                  Occupations of the irreducible representations
8168                  ----------------------------------------------
8169
8170                     irrep           alpha         beta
8171                     --------     --------     --------
8172                     ag                2.0          2.0
8173                     au                0.0          0.0
8174                     b1g               0.0          0.0
8175                     b1u               1.0          1.0
8176                     b2g               0.0          0.0
8177                     b2u               1.0          1.0
8178                     b3g               0.0          0.0
8179                     b3u               1.0          1.0
8180
8181
8182                       DFT Final Molecular Orbital Analysis
8183                       ------------------------------------
8184
8185 Vector    1  Occ=2.000000D+00  E=-3.281762D+01  Symmetry=ag
8186              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.5D-03
8187   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8188  ----- ------------  ---------------      ----- ------------  ---------------
8189     1      1.000425  5 Ne s
8190
8191 Vector    2  Occ=2.000000D+00  E=-1.992678D+00  Symmetry=ag
8192              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 2.7D-01
8193   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8194  ----- ------------  ---------------      ----- ------------  ---------------
8195     2      0.581727  5 Ne s                  3      0.487697  5 Ne s
8196     1     -0.257322  5 Ne s
8197
8198 Vector    3  Occ=2.000000D+00  E=-9.121265D-01  Symmetry=b1u
8199              MO Center=  2.3D-17, -2.2D-11,  1.0D-17, r^2= 3.5D-01
8200   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8201  ----- ------------  ---------------      ----- ------------  ---------------
8202     6      0.810659  5 Ne pz                 9      0.321712  5 Ne pz
8203
8204 Vector    4  Occ=2.000000D+00  E=-9.121251D-01  Symmetry=b3u
8205              MO Center= -7.3D-17, -2.8D-11, -1.5D-17, r^2= 3.5D-01
8206   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8207  ----- ------------  ---------------      ----- ------------  ---------------
8208     4      0.810660  5 Ne px                 7      0.321710  5 Ne px
8209
8210 Vector    5  Occ=2.000000D+00  E=-9.121236D-01  Symmetry=b2u
8211              MO Center=  8.3D-22,  7.1D-28,  2.6D-23, r^2= 3.5D-01
8212   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8213  ----- ------------  ---------------      ----- ------------  ---------------
8214     5      0.810662  5 Ne py                 8      0.321707  5 Ne py
8215
8216 Vector    6  Occ=0.000000D+00  E= 1.031583D+00  Symmetry=b1u
8217              MO Center= -1.6D-17, -1.1D-10, -2.0D-16, r^2= 1.1D+00
8218   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8219  ----- ------------  ---------------      ----- ------------  ---------------
8220     9      1.078514  5 Ne pz                 6     -0.780720  5 Ne pz
8221
8222 Vector    7  Occ=0.000000D+00  E= 1.031589D+00  Symmetry=b3u
8223              MO Center=  2.2D-26,  9.6D-28,  2.6D-27, r^2= 1.1D+00
8224   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8225  ----- ------------  ---------------      ----- ------------  ---------------
8226     7      1.078515  5 Ne px                 4     -0.780718  5 Ne px
8227
8228 Vector    8  Occ=0.000000D+00  E= 1.031596D+00  Symmetry=b2u
8229              MO Center=  7.8D-28, -3.4D-29, -2.3D-23, r^2= 1.1D+00
8230   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8231  ----- ------------  ---------------      ----- ------------  ---------------
8232     8      1.078515  5 Ne py                 5     -0.780716  5 Ne py
8233
8234 Vector    9  Occ=0.000000D+00  E= 1.287426D+00  Symmetry=ag
8235              MO Center=  1.8D-17, -1.8D-43,  1.4D-16, r^2= 9.4D-01
8236   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8237  ----- ------------  ---------------      ----- ------------  ---------------
8238     3      2.680101  5 Ne s                  2     -1.464381  5 Ne s
8239    10     -0.574746  5 Ne dxx               13     -0.574747  5 Ne dyy
8240    15     -0.574745  5 Ne dzz
8241
8242 Vector   10  Occ=0.000000D+00  E= 2.969359D+00  Symmetry=ag
8243              MO Center=  4.7D-17,  1.1D-26,  5.5D-17, r^2= 4.1D-01
8244   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8245  ----- ------------  ---------------      ----- ------------  ---------------
8246    15      0.965927  5 Ne dzz               10     -0.707106  5 Ne dxx
8247    13     -0.258817  5 Ne dyy
8248
8249 Vector   11  Occ=0.000000D+00  E= 2.969360D+00  Symmetry=b2g
8250              MO Center= -7.3D-18, -1.2D-36,  1.5D-17, r^2= 4.1D-01
8251   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8252  ----- ------------  ---------------      ----- ------------  ---------------
8253    12      1.732051  5 Ne dxz
8254
8255 Vector   12  Occ=0.000000D+00  E= 2.969361D+00  Symmetry=b3g
8256              MO Center= -4.7D-27,  1.3D-10, -3.8D-20, r^2= 4.1D-01
8257   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8258  ----- ------------  ---------------      ----- ------------  ---------------
8259    14      1.732051  5 Ne dyz
8260
8261 Vector   13  Occ=0.000000D+00  E= 2.969363D+00  Symmetry=b1g
8262              MO Center= -1.1D-19,  2.8D-11, -5.3D-27, r^2= 4.1D-01
8263   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8264  ----- ------------  ---------------      ----- ------------  ---------------
8265    11      1.732051  5 Ne dxy
8266
8267 Vector   14  Occ=0.000000D+00  E= 2.969364D+00  Symmetry=ag
8268              MO Center=  8.2D-18,  4.9D-26, -4.9D-18, r^2= 4.1D-01
8269   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8270  ----- ------------  ---------------      ----- ------------  ---------------
8271    13      0.965925  5 Ne dyy               10     -0.707107  5 Ne dxx
8272    15     -0.258821  5 Ne dzz
8273
8274 Vector   15  Occ=0.000000D+00  E= 5.290230D+00  Symmetry=ag
8275              MO Center= -1.2D-20,  1.0D-25, -1.4D-18, r^2= 5.4D-01
8276   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8277  ----- ------------  ---------------      ----- ------------  ---------------
8278     3      2.599002  5 Ne s                 10     -1.405021  5 Ne dxx
8279    13     -1.405022  5 Ne dyy               15     -1.405021  5 Ne dzz
8280     1     -0.438181  5 Ne s                  2      0.424258  5 Ne s
8281
8282
8283 center of mass
8284 --------------
8285 x =   0.00000000 y =   0.00000000 z =   0.00000000
8286
8287 moments of inertia (a.u.)
8288 ------------------
8289           0.000000000000           0.000000000000           0.000000000000
8290           0.000000000000           0.000000000000           0.000000000000
8291           0.000000000000           0.000000000000           0.000000000000
8292
8293     Multipole analysis of the density
8294     ---------------------------------
8295
8296     L   x y z        total         alpha         beta         nuclear
8297     -   - - -        -----         -----         ----         -------
8298     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
8299
8300     1   1 0 0      0.000000      0.000000      0.000000      0.000000
8301     1   0 1 0      0.000000      0.000000      0.000000      0.000000
8302     1   0 0 1      0.000000      0.000000      0.000000      0.000000
8303
8304     2   2 0 0     -3.140944     -1.570472     -1.570472      0.000000
8305     2   1 1 0      0.000000      0.000000      0.000000      0.000000
8306     2   1 0 1      0.000000      0.000000      0.000000      0.000000
8307     2   0 2 0     -3.140938     -1.570469     -1.570469      0.000000
8308     2   0 1 1      0.000000      0.000000      0.000000      0.000000
8309     2   0 0 2     -3.140949     -1.570475     -1.570475      0.000000
8310
8311                                NWChem TDDFT Module
8312                                -------------------
8313
8314
8315            General Information
8316            -------------------
8317           No. of orbitals :    30
8318            Alpha orbitals :    15
8319             Beta orbitals :    15
8320        Alpha frozen cores :     0
8321         Beta frozen cores :     0
8322     Alpha frozen virtuals :     0
8323      Beta frozen virtuals :     0
8324         Spin multiplicity :     1
8325    Number of AO functions :    15
8326        Use of symmetry is : off
8327      Symmetry adaption is : on
8328         Schwarz screening : 0.10D-07
8329
8330              XC Information
8331              --------------
8332              Hartree-Fock (Exact) Exchange   1.00
8333              VWN II Correlation Functional   1.00 local
8334
8335             TDDFT Information
8336             -----------------
8337          Calculation type : Tamm-Dancoff TDDFT
8338         Wavefunction type : Restricted singlets & triplets
8339          No. of electrons :    10
8340           Alpha electrons :     5
8341            Beta electrons :     5
8342              No. of roots :     1
8343          Max subspacesize :  4200
8344            Max iterations :   100
8345               Target root :     1
8346           Target symmetry : none
8347      Symmetry restriction : off
8348                 Algorithm : Optimal
8349        Davidson threshold : 0.10D-03
8350
8351            Memory Information
8352            ------------------
8353          Available GA space size is          26214175 doubles
8354          Available MA space size is          26213013 doubles
8355          Length of a trial vector is           50
8356          Algorithm : Incore multiple tensor contraction
8357          Estimated peak GA usage is            632525 doubles
8358          Estimated peak MA usage is               600 doubles
8359
8360    1 smallest eigenvalue differences (eV)
8361--------------------------------------------------------
8362  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
8363--------------------------------------------------------
8364    1    1    5    6 b3g      -0.912     1.032    52.891
8365--------------------------------------------------------
8366
8367  Entering Davidson iterations
8368  Restricted singlet excited states
8369
8370  Iter   NTrls   NConv    DeltaV     DeltaE      Time
8371  ----  ------  ------  ---------  ---------  ---------
8372    1      1       0     0.13E-01   0.10+100        0.1
8373    2      2       0     0.17E-01   0.24E-03        0.1
8374    3      3       0     0.44E-01   0.51E-02        0.1
8375    4      4       1     0.79E-09   0.60E-04        0.1
8376  ----  ------  ------  ---------  ---------  ---------
8377  Convergence criterion met
8378
8379  Ground state ag       -129.252185111764 a.u.
8380
8381  ----------------------------------------------------------------------------
8382  Root   1 singlet b3g            1.329781100 a.u.               36.1852 eV
8383  ----------------------------------------------------------------------------
8384     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
8385     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
8386     Transition Moments   YY  0.00000  YZ  0.00052  ZZ  0.00000
8387     Dipole Oscillator Strength                         0.00000
8388
8389     Occ.    3  b1u ---  Virt.    8  b2u    0.70648
8390     Occ.    5  b2u ---  Virt.    6  b1u   -0.70773
8391
8392              Target root =      1
8393          Target symmetry = none
8394      Ground state energy =   -129.252185111764
8395        Excitation energy =      1.329781100166
8396     Excited state energy =   -127.922404011598
8397
8398
8399    1 smallest eigenvalue differences (eV)
8400--------------------------------------------------------
8401  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
8402--------------------------------------------------------
8403    1    1    5    6 b3g      -0.912     1.032    52.891
8404--------------------------------------------------------
8405
8406  Entering Davidson iterations
8407  Restricted triplet excited states
8408
8409  Iter   NTrls   NConv    DeltaV     DeltaE      Time
8410  ----  ------  ------  ---------  ---------  ---------
8411    1      1       0     0.24E-01   0.10+100        0.1
8412    2      2       0     0.16E+00   0.15E-01        0.1
8413    3      3       0     0.31E-01   0.64E-02        0.1
8414    4      4       1     0.46E-09   0.32E-04        0.1
8415  ----  ------  ------  ---------  ---------  ---------
8416  Convergence criterion met
8417
8418  Ground state ag       -129.252185111764 a.u.
8419
8420  ----------------------------------------------------------------------------
8421  Root   1 triplet b3g            1.287369881 a.u.               35.0311 eV
8422  ----------------------------------------------------------------------------
8423     Transition Moments                    Spin forbidden
8424     Oscillator Strength                   Spin forbidden
8425
8426     Occ.    3  b1u ---  Virt.    8  b2u   -0.70694
8427     Occ.    5  b2u ---  Virt.    6  b1u   -0.70726
8428
8429              Target root =      1
8430          Target symmetry = none
8431      Ground state energy =   -129.252185111764
8432        Excitation energy =      1.287369880634
8433     Excited state energy =   -127.964815231130
8434
8435
8436 Task  times  cpu:        1.3s     wall:        1.3s
8437
8438
8439                                NWChem Input Module
8440                                -------------------
8441
8442
8443  xc_inp: hfexch multiplicative factor not found.
8444
8445                                 NWChem DFT Module
8446                                 -----------------
8447
8448
8449
8450
8451 Summary of "ao basis" -> "ao basis" (cartesian)
8452 ------------------------------------------------------------------------------
8453       Tag                 Description            Shells   Functions and Types
8454 ---------------- ------------------------------  ------  ---------------------
8455 Ne                      user specified              6       15   3s2p1d
8456
8457
8458      Symmetry analysis of basis
8459      --------------------------
8460
8461        ag          6
8462        au          0
8463        b1g         1
8464        b1u         2
8465        b2g         1
8466        b2u         2
8467        b3g         1
8468        b3u         2
8469
8470  Caching 1-el integrals
8471
8472            General Information
8473            -------------------
8474          SCF calculation type: DFT
8475          Wavefunction type:  closed shell.
8476          No. of atoms     :     5
8477          No. of electrons :    10
8478           Alpha electrons :     5
8479            Beta electrons :     5
8480          Charge           :     0
8481          Spin multiplicity:     1
8482          Use of symmetry is: off; symmetry adaption is: on
8483          Maximum number of iterations:  30
8484          AO basis - number of functions:    15
8485                     number of shells:     6
8486          Convergence on energy requested: 1.00D-06
8487          Convergence on density requested: 1.00D-05
8488          Convergence on gradient requested: 5.00D-04
8489
8490              XC Information
8491              --------------
8492                     Hartree-Fock (Exact) Exchange  1.000
8493                    VWN III Correlation Functional  1.000 local
8494
8495             Grid Information
8496             ----------------
8497          Grid used for XC integration:  medium
8498          Radial quadrature: Mura-Knowles
8499          Angular quadrature: Lebedev.
8500          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
8501          ---              ---------- --------- --------- ---------
8502          bq                  0.00        0           0.0         0
8503          Ne                  0.50       49           3.0       434
8504          Grid pruning is: on
8505          Number of quadrature shells:    49
8506          Spatial weights used:  Erf1
8507
8508          Convergence Information
8509          -----------------------
8510          Convergence aids based upon iterative change in
8511          total energy or number of iterations.
8512          Levelshifting, if invoked, occurs when the
8513          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
8514          DIIS, if invoked, will attempt to extrapolate
8515          using up to (NFOCK): 10 stored Fock matrices.
8516
8517                    Damping( 0%)  Levelshifting(0.5)       DIIS
8518                  --------------- ------------------- ---------------
8519          dE  on:    start            ASAP                start
8520          dE off:    2 iters         30 iters            30 iters
8521
8522
8523      Screening Tolerance Information
8524      -------------------------------
8525          Density screening/tol_rho: 1.00D-10
8526          AO Gaussian exp screening on grid/accAOfunc:  14
8527          CD Gaussian exp screening on grid/accCDfunc:  20
8528          XC Gaussian exp screening on grid/accXCfunc:  20
8529          Schwarz screening/accCoul: 1.00D-08
8530
8531
8532      Superposition of Atomic Density Guess
8533      -------------------------------------
8534
8535 Sum of atomic energies:        -128.50462544
8536
8537      Non-variational initial energy
8538      ------------------------------
8539
8540 Total energy =    -128.504625
8541 1-e energy   =    -182.542959
8542 2-e energy   =      54.038334
8543 HOMO         =      -0.852608
8544 LUMO         =       1.078252
8545
8546
8547      Symmetry analysis of molecular orbitals - initial
8548      -------------------------------------------------
8549
8550  Numbering of irreducible representations:
8551
8552     1 ag          2 au          3 b1g         4 b1u         5 b2g
8553     6 b2u         7 b3g         8 b3u
8554
8555  Orbital symmetries:
8556
8557     1 ag          2 ag          3 b1u         4 b3u         5 b2u
8558     6 b1u         7 b3u         8 b2u         9 ag         10 ag
8559    11 b2g        12 b3g        13 b1g        14 ag         15 ag
8560
8561   Time after variat. SCF:     20.9
8562   Time prior to 1st pass:     20.9
8563
8564 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
8565 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
8566 Max. records in memory =      9        Max. recs in file   = *********
8567
8568
8569           Memory utilization after 1st SCF pass:
8570           Heap Space remaining (MW):       13.00            12995161
8571          Stack Space remaining (MW):       13.11            13106992
8572
8573   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
8574 ---------------- ----- ----------------- --------- --------- ---------  ------
8575 d= 0,ls=0.0,diis     1   -129.2516711135 -1.29D+02  3.34D-03  6.77D-03    20.9
8576 d= 0,ls=0.0,diis     2   -129.2520791091 -4.08D-04  9.44D-04  1.60D-03    21.0
8577 d= 0,ls=0.0,diis     3   -129.2521850549 -1.06D-04  4.31D-05  1.44D-06    21.0
8578 d= 0,ls=0.0,diis     4   -129.2521851118 -5.69D-08  1.54D-06  4.13D-09    21.1
8579
8580
8581         Total DFT energy =     -129.252185111764
8582      One electron energy =     -182.747701712509
8583           Coulomb energy =       66.339467518855
8584    Exchange-Corr. energy =      -12.843950918110
8585 Nuclear repulsion energy =        0.000000000000
8586
8587 Numeric. integr. density =        9.999999404161
8588
8589     Total iterative time =      0.2s
8590
8591
8592
8593                  Occupations of the irreducible representations
8594                  ----------------------------------------------
8595
8596                     irrep           alpha         beta
8597                     --------     --------     --------
8598                     ag                2.0          2.0
8599                     au                0.0          0.0
8600                     b1g               0.0          0.0
8601                     b1u               1.0          1.0
8602                     b2g               0.0          0.0
8603                     b2u               1.0          1.0
8604                     b3g               0.0          0.0
8605                     b3u               1.0          1.0
8606
8607
8608                       DFT Final Molecular Orbital Analysis
8609                       ------------------------------------
8610
8611 Vector    1  Occ=2.000000D+00  E=-3.281762D+01  Symmetry=ag
8612              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.5D-03
8613   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8614  ----- ------------  ---------------      ----- ------------  ---------------
8615     1      1.000425  5 Ne s
8616
8617 Vector    2  Occ=2.000000D+00  E=-1.992678D+00  Symmetry=ag
8618              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 2.7D-01
8619   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8620  ----- ------------  ---------------      ----- ------------  ---------------
8621     2      0.581727  5 Ne s                  3      0.487697  5 Ne s
8622     1     -0.257322  5 Ne s
8623
8624 Vector    3  Occ=2.000000D+00  E=-9.121265D-01  Symmetry=b1u
8625              MO Center=  2.3D-17, -2.2D-11,  1.0D-17, r^2= 3.5D-01
8626   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8627  ----- ------------  ---------------      ----- ------------  ---------------
8628     6      0.810659  5 Ne pz                 9      0.321712  5 Ne pz
8629
8630 Vector    4  Occ=2.000000D+00  E=-9.121251D-01  Symmetry=b3u
8631              MO Center= -7.3D-17, -2.8D-11, -1.5D-17, r^2= 3.5D-01
8632   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8633  ----- ------------  ---------------      ----- ------------  ---------------
8634     4      0.810660  5 Ne px                 7      0.321710  5 Ne px
8635
8636 Vector    5  Occ=2.000000D+00  E=-9.121236D-01  Symmetry=b2u
8637              MO Center=  8.3D-22,  7.1D-28,  2.6D-23, r^2= 3.5D-01
8638   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8639  ----- ------------  ---------------      ----- ------------  ---------------
8640     5      0.810662  5 Ne py                 8      0.321707  5 Ne py
8641
8642 Vector    6  Occ=0.000000D+00  E= 1.031583D+00  Symmetry=b1u
8643              MO Center= -1.6D-17, -1.1D-10, -2.0D-16, r^2= 1.1D+00
8644   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8645  ----- ------------  ---------------      ----- ------------  ---------------
8646     9      1.078514  5 Ne pz                 6     -0.780720  5 Ne pz
8647
8648 Vector    7  Occ=0.000000D+00  E= 1.031589D+00  Symmetry=b3u
8649              MO Center=  2.2D-26,  9.6D-28,  2.6D-27, r^2= 1.1D+00
8650   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8651  ----- ------------  ---------------      ----- ------------  ---------------
8652     7      1.078515  5 Ne px                 4     -0.780718  5 Ne px
8653
8654 Vector    8  Occ=0.000000D+00  E= 1.031596D+00  Symmetry=b2u
8655              MO Center=  7.8D-28, -3.4D-29, -2.3D-23, r^2= 1.1D+00
8656   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8657  ----- ------------  ---------------      ----- ------------  ---------------
8658     8      1.078515  5 Ne py                 5     -0.780716  5 Ne py
8659
8660 Vector    9  Occ=0.000000D+00  E= 1.287426D+00  Symmetry=ag
8661              MO Center=  1.8D-17, -1.8D-43,  1.4D-16, r^2= 9.4D-01
8662   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8663  ----- ------------  ---------------      ----- ------------  ---------------
8664     3      2.680101  5 Ne s                  2     -1.464381  5 Ne s
8665    10     -0.574746  5 Ne dxx               13     -0.574747  5 Ne dyy
8666    15     -0.574745  5 Ne dzz
8667
8668 Vector   10  Occ=0.000000D+00  E= 2.969359D+00  Symmetry=ag
8669              MO Center=  4.7D-17,  1.1D-26,  5.5D-17, r^2= 4.1D-01
8670   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8671  ----- ------------  ---------------      ----- ------------  ---------------
8672    15      0.965927  5 Ne dzz               10     -0.707106  5 Ne dxx
8673    13     -0.258817  5 Ne dyy
8674
8675 Vector   11  Occ=0.000000D+00  E= 2.969360D+00  Symmetry=b2g
8676              MO Center= -7.3D-18, -1.2D-36,  1.5D-17, r^2= 4.1D-01
8677   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8678  ----- ------------  ---------------      ----- ------------  ---------------
8679    12      1.732051  5 Ne dxz
8680
8681 Vector   12  Occ=0.000000D+00  E= 2.969361D+00  Symmetry=b3g
8682              MO Center= -4.7D-27,  1.3D-10, -3.8D-20, r^2= 4.1D-01
8683   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8684  ----- ------------  ---------------      ----- ------------  ---------------
8685    14      1.732051  5 Ne dyz
8686
8687 Vector   13  Occ=0.000000D+00  E= 2.969363D+00  Symmetry=b1g
8688              MO Center= -1.1D-19,  2.8D-11, -5.3D-27, r^2= 4.1D-01
8689   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8690  ----- ------------  ---------------      ----- ------------  ---------------
8691    11      1.732051  5 Ne dxy
8692
8693 Vector   14  Occ=0.000000D+00  E= 2.969364D+00  Symmetry=ag
8694              MO Center=  8.2D-18,  4.9D-26, -4.9D-18, r^2= 4.1D-01
8695   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8696  ----- ------------  ---------------      ----- ------------  ---------------
8697    13      0.965925  5 Ne dyy               10     -0.707107  5 Ne dxx
8698    15     -0.258821  5 Ne dzz
8699
8700 Vector   15  Occ=0.000000D+00  E= 5.290230D+00  Symmetry=ag
8701              MO Center= -1.2D-20,  1.0D-25, -1.4D-18, r^2= 5.4D-01
8702   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
8703  ----- ------------  ---------------      ----- ------------  ---------------
8704     3      2.599002  5 Ne s                 10     -1.405021  5 Ne dxx
8705    13     -1.405022  5 Ne dyy               15     -1.405021  5 Ne dzz
8706     1     -0.438181  5 Ne s                  2      0.424258  5 Ne s
8707
8708
8709 center of mass
8710 --------------
8711 x =   0.00000000 y =   0.00000000 z =   0.00000000
8712
8713 moments of inertia (a.u.)
8714 ------------------
8715           0.000000000000           0.000000000000           0.000000000000
8716           0.000000000000           0.000000000000           0.000000000000
8717           0.000000000000           0.000000000000           0.000000000000
8718
8719     Multipole analysis of the density
8720     ---------------------------------
8721
8722     L   x y z        total         alpha         beta         nuclear
8723     -   - - -        -----         -----         ----         -------
8724     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
8725
8726     1   1 0 0      0.000000      0.000000      0.000000      0.000000
8727     1   0 1 0      0.000000      0.000000      0.000000      0.000000
8728     1   0 0 1      0.000000      0.000000      0.000000      0.000000
8729
8730     2   2 0 0     -3.140944     -1.570472     -1.570472      0.000000
8731     2   1 1 0      0.000000      0.000000      0.000000      0.000000
8732     2   1 0 1      0.000000      0.000000      0.000000      0.000000
8733     2   0 2 0     -3.140938     -1.570469     -1.570469      0.000000
8734     2   0 1 1      0.000000      0.000000      0.000000      0.000000
8735     2   0 0 2     -3.140949     -1.570475     -1.570475      0.000000
8736
8737                                NWChem TDDFT Module
8738                                -------------------
8739
8740
8741            General Information
8742            -------------------
8743           No. of orbitals :    30
8744            Alpha orbitals :    15
8745             Beta orbitals :    15
8746        Alpha frozen cores :     0
8747         Beta frozen cores :     0
8748     Alpha frozen virtuals :     0
8749      Beta frozen virtuals :     0
8750         Spin multiplicity :     1
8751    Number of AO functions :    15
8752        Use of symmetry is : off
8753      Symmetry adaption is : on
8754         Schwarz screening : 0.10D-07
8755
8756              XC Information
8757              --------------
8758              Hartree-Fock (Exact) Exchange   1.00
8759             VWN III Correlation Functional   1.00 local
8760
8761             TDDFT Information
8762             -----------------
8763          Calculation type : Tamm-Dancoff TDDFT
8764         Wavefunction type : Restricted singlets & triplets
8765          No. of electrons :    10
8766           Alpha electrons :     5
8767            Beta electrons :     5
8768              No. of roots :     1
8769          Max subspacesize :  4200
8770            Max iterations :   100
8771               Target root :     1
8772           Target symmetry : none
8773      Symmetry restriction : off
8774                 Algorithm : Optimal
8775        Davidson threshold : 0.10D-03
8776
8777            Memory Information
8778            ------------------
8779          Available GA space size is          26214175 doubles
8780          Available MA space size is          26213013 doubles
8781          Length of a trial vector is           50
8782          Algorithm : Incore multiple tensor contraction
8783          Estimated peak GA usage is            632525 doubles
8784          Estimated peak MA usage is               600 doubles
8785
8786    1 smallest eigenvalue differences (eV)
8787--------------------------------------------------------
8788  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
8789--------------------------------------------------------
8790    1    1    5    6 b3g      -0.912     1.032    52.891
8791--------------------------------------------------------
8792
8793  Entering Davidson iterations
8794  Restricted singlet excited states
8795
8796  Iter   NTrls   NConv    DeltaV     DeltaE      Time
8797  ----  ------  ------  ---------  ---------  ---------
8798    1      1       0     0.13E-01   0.10+100        0.1
8799    2      2       0     0.17E-01   0.24E-03        0.1
8800    3      3       0     0.44E-01   0.51E-02        0.1
8801    4      4       1     0.79E-09   0.60E-04        0.1
8802  ----  ------  ------  ---------  ---------  ---------
8803  Convergence criterion met
8804
8805  Ground state ag       -129.252185111764 a.u.
8806
8807  ----------------------------------------------------------------------------
8808  Root   1 singlet b3g            1.329781100 a.u.               36.1852 eV
8809  ----------------------------------------------------------------------------
8810     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
8811     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
8812     Transition Moments   YY  0.00000  YZ  0.00052  ZZ  0.00000
8813     Dipole Oscillator Strength                         0.00000
8814
8815     Occ.    3  b1u ---  Virt.    8  b2u    0.70648
8816     Occ.    5  b2u ---  Virt.    6  b1u   -0.70773
8817
8818              Target root =      1
8819          Target symmetry = none
8820      Ground state energy =   -129.252185111764
8821        Excitation energy =      1.329781100166
8822     Excited state energy =   -127.922404011598
8823
8824
8825    1 smallest eigenvalue differences (eV)
8826--------------------------------------------------------
8827  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
8828--------------------------------------------------------
8829    1    1    5    6 b3g      -0.912     1.032    52.891
8830--------------------------------------------------------
8831
8832  Entering Davidson iterations
8833  Restricted triplet excited states
8834
8835  Iter   NTrls   NConv    DeltaV     DeltaE      Time
8836  ----  ------  ------  ---------  ---------  ---------
8837    1      1       0     0.24E-01   0.10+100        0.1
8838    2      2       0     0.15E+00   0.15E-01        0.1
8839    3      3       0     0.31E-01   0.63E-02        0.1
8840    4      4       1     0.46E-09   0.32E-04        0.1
8841  ----  ------  ------  ---------  ---------  ---------
8842  Convergence criterion met
8843
8844  Ground state ag       -129.252185111764 a.u.
8845
8846  ----------------------------------------------------------------------------
8847  Root   1 triplet b3g            1.287293702 a.u.               35.0291 eV
8848  ----------------------------------------------------------------------------
8849     Transition Moments                    Spin forbidden
8850     Oscillator Strength                   Spin forbidden
8851
8852     Occ.    3  b1u ---  Virt.    8  b2u   -0.70694
8853     Occ.    5  b2u ---  Virt.    6  b1u   -0.70726
8854
8855              Target root =      1
8856          Target symmetry = none
8857      Ground state energy =   -129.252185111764
8858        Excitation energy =      1.287293701751
8859     Excited state energy =   -127.964891410014
8860
8861
8862 Task  times  cpu:        1.3s     wall:        1.3s
8863
8864
8865                                NWChem Input Module
8866                                -------------------
8867
8868
8869  xc_inp: hfexch multiplicative factor not found.
8870
8871                                 NWChem DFT Module
8872                                 -----------------
8873
8874
8875
8876
8877 Summary of "ao basis" -> "ao basis" (cartesian)
8878 ------------------------------------------------------------------------------
8879       Tag                 Description            Shells   Functions and Types
8880 ---------------- ------------------------------  ------  ---------------------
8881 Ne                      user specified              6       15   3s2p1d
8882
8883
8884      Symmetry analysis of basis
8885      --------------------------
8886
8887        ag          6
8888        au          0
8889        b1g         1
8890        b1u         2
8891        b2g         1
8892        b2u         2
8893        b3g         1
8894        b3u         2
8895
8896  Caching 1-el integrals
8897
8898            General Information
8899            -------------------
8900          SCF calculation type: DFT
8901          Wavefunction type:  closed shell.
8902          No. of atoms     :     5
8903          No. of electrons :    10
8904           Alpha electrons :     5
8905            Beta electrons :     5
8906          Charge           :     0
8907          Spin multiplicity:     1
8908          Use of symmetry is: off; symmetry adaption is: on
8909          Maximum number of iterations:  30
8910          AO basis - number of functions:    15
8911                     number of shells:     6
8912          Convergence on energy requested: 1.00D-06
8913          Convergence on density requested: 1.00D-05
8914          Convergence on gradient requested: 5.00D-04
8915
8916              XC Information
8917              --------------
8918                     Hartree-Fock (Exact) Exchange  1.000
8919                     VWN IV Correlation Functional  1.000 local
8920
8921             Grid Information
8922             ----------------
8923          Grid used for XC integration:  medium
8924          Radial quadrature: Mura-Knowles
8925          Angular quadrature: Lebedev.
8926          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
8927          ---              ---------- --------- --------- ---------
8928          bq                  0.00        0           0.0         0
8929          Ne                  0.50       49           3.0       434
8930          Grid pruning is: on
8931          Number of quadrature shells:    49
8932          Spatial weights used:  Erf1
8933
8934          Convergence Information
8935          -----------------------
8936          Convergence aids based upon iterative change in
8937          total energy or number of iterations.
8938          Levelshifting, if invoked, occurs when the
8939          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
8940          DIIS, if invoked, will attempt to extrapolate
8941          using up to (NFOCK): 10 stored Fock matrices.
8942
8943                    Damping( 0%)  Levelshifting(0.5)       DIIS
8944                  --------------- ------------------- ---------------
8945          dE  on:    start            ASAP                start
8946          dE off:    2 iters         30 iters            30 iters
8947
8948
8949      Screening Tolerance Information
8950      -------------------------------
8951          Density screening/tol_rho: 1.00D-10
8952          AO Gaussian exp screening on grid/accAOfunc:  14
8953          CD Gaussian exp screening on grid/accCDfunc:  20
8954          XC Gaussian exp screening on grid/accXCfunc:  20
8955          Schwarz screening/accCoul: 1.00D-08
8956
8957
8958      Superposition of Atomic Density Guess
8959      -------------------------------------
8960
8961 Sum of atomic energies:        -128.50462544
8962
8963      Non-variational initial energy
8964      ------------------------------
8965
8966 Total energy =    -128.504625
8967 1-e energy   =    -182.542959
8968 2-e energy   =      54.038334
8969 HOMO         =      -0.852608
8970 LUMO         =       1.078252
8971
8972
8973      Symmetry analysis of molecular orbitals - initial
8974      -------------------------------------------------
8975
8976  Numbering of irreducible representations:
8977
8978     1 ag          2 au          3 b1g         4 b1u         5 b2g
8979     6 b2u         7 b3g         8 b3u
8980
8981  Orbital symmetries:
8982
8983     1 ag          2 ag          3 b1u         4 b3u         5 b2u
8984     6 b1u         7 b3u         8 b2u         9 ag         10 ag
8985    11 b2g        12 b3g        13 b1g        14 ag         15 ag
8986
8987   Time after variat. SCF:     22.1
8988   Time prior to 1st pass:     22.1
8989
8990 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
8991 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
8992 Max. records in memory =      9        Max. recs in file   = *********
8993
8994
8995           Memory utilization after 1st SCF pass:
8996           Heap Space remaining (MW):       13.00            12995161
8997          Stack Space remaining (MW):       13.11            13106992
8998
8999   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
9000 ---------------- ----- ----------------- --------- --------- ---------  ------
9001 d= 0,ls=0.0,diis     1   -129.2516711135 -1.29D+02  3.34D-03  6.77D-03    22.2
9002 d= 0,ls=0.0,diis     2   -129.2520791091 -4.08D-04  9.44D-04  1.60D-03    22.3
9003 d= 0,ls=0.0,diis     3   -129.2521850549 -1.06D-04  4.31D-05  1.44D-06    22.3
9004 d= 0,ls=0.0,diis     4   -129.2521851118 -5.69D-08  1.54D-06  4.13D-09    22.4
9005
9006
9007         Total DFT energy =     -129.252185111764
9008      One electron energy =     -182.747701712509
9009           Coulomb energy =       66.339467518855
9010    Exchange-Corr. energy =      -12.843950918110
9011 Nuclear repulsion energy =        0.000000000000
9012
9013 Numeric. integr. density =        9.999999404161
9014
9015     Total iterative time =      0.2s
9016
9017
9018
9019                  Occupations of the irreducible representations
9020                  ----------------------------------------------
9021
9022                     irrep           alpha         beta
9023                     --------     --------     --------
9024                     ag                2.0          2.0
9025                     au                0.0          0.0
9026                     b1g               0.0          0.0
9027                     b1u               1.0          1.0
9028                     b2g               0.0          0.0
9029                     b2u               1.0          1.0
9030                     b3g               0.0          0.0
9031                     b3u               1.0          1.0
9032
9033
9034                       DFT Final Molecular Orbital Analysis
9035                       ------------------------------------
9036
9037 Vector    1  Occ=2.000000D+00  E=-3.281762D+01  Symmetry=ag
9038              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.5D-03
9039   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9040  ----- ------------  ---------------      ----- ------------  ---------------
9041     1      1.000425  5 Ne s
9042
9043 Vector    2  Occ=2.000000D+00  E=-1.992678D+00  Symmetry=ag
9044              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 2.7D-01
9045   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9046  ----- ------------  ---------------      ----- ------------  ---------------
9047     2      0.581727  5 Ne s                  3      0.487697  5 Ne s
9048     1     -0.257322  5 Ne s
9049
9050 Vector    3  Occ=2.000000D+00  E=-9.121265D-01  Symmetry=b1u
9051              MO Center=  2.3D-17, -2.2D-11,  1.0D-17, r^2= 3.5D-01
9052   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9053  ----- ------------  ---------------      ----- ------------  ---------------
9054     6      0.810659  5 Ne pz                 9      0.321712  5 Ne pz
9055
9056 Vector    4  Occ=2.000000D+00  E=-9.121251D-01  Symmetry=b3u
9057              MO Center= -7.3D-17, -2.8D-11, -1.5D-17, r^2= 3.5D-01
9058   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9059  ----- ------------  ---------------      ----- ------------  ---------------
9060     4      0.810660  5 Ne px                 7      0.321710  5 Ne px
9061
9062 Vector    5  Occ=2.000000D+00  E=-9.121236D-01  Symmetry=b2u
9063              MO Center=  8.3D-22,  7.1D-28,  2.6D-23, r^2= 3.5D-01
9064   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9065  ----- ------------  ---------------      ----- ------------  ---------------
9066     5      0.810662  5 Ne py                 8      0.321707  5 Ne py
9067
9068 Vector    6  Occ=0.000000D+00  E= 1.031583D+00  Symmetry=b1u
9069              MO Center= -1.6D-17, -1.1D-10, -2.0D-16, r^2= 1.1D+00
9070   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9071  ----- ------------  ---------------      ----- ------------  ---------------
9072     9      1.078514  5 Ne pz                 6     -0.780720  5 Ne pz
9073
9074 Vector    7  Occ=0.000000D+00  E= 1.031589D+00  Symmetry=b3u
9075              MO Center=  2.2D-26,  9.6D-28,  2.6D-27, r^2= 1.1D+00
9076   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9077  ----- ------------  ---------------      ----- ------------  ---------------
9078     7      1.078515  5 Ne px                 4     -0.780718  5 Ne px
9079
9080 Vector    8  Occ=0.000000D+00  E= 1.031596D+00  Symmetry=b2u
9081              MO Center=  7.8D-28, -3.4D-29, -2.3D-23, r^2= 1.1D+00
9082   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9083  ----- ------------  ---------------      ----- ------------  ---------------
9084     8      1.078515  5 Ne py                 5     -0.780716  5 Ne py
9085
9086 Vector    9  Occ=0.000000D+00  E= 1.287426D+00  Symmetry=ag
9087              MO Center=  1.8D-17, -1.8D-43,  1.4D-16, r^2= 9.4D-01
9088   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9089  ----- ------------  ---------------      ----- ------------  ---------------
9090     3      2.680101  5 Ne s                  2     -1.464381  5 Ne s
9091    10     -0.574746  5 Ne dxx               13     -0.574747  5 Ne dyy
9092    15     -0.574745  5 Ne dzz
9093
9094 Vector   10  Occ=0.000000D+00  E= 2.969359D+00  Symmetry=ag
9095              MO Center=  4.7D-17,  1.1D-26,  5.5D-17, r^2= 4.1D-01
9096   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9097  ----- ------------  ---------------      ----- ------------  ---------------
9098    15      0.965927  5 Ne dzz               10     -0.707106  5 Ne dxx
9099    13     -0.258817  5 Ne dyy
9100
9101 Vector   11  Occ=0.000000D+00  E= 2.969360D+00  Symmetry=b2g
9102              MO Center= -7.3D-18, -1.2D-36,  1.5D-17, r^2= 4.1D-01
9103   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9104  ----- ------------  ---------------      ----- ------------  ---------------
9105    12      1.732051  5 Ne dxz
9106
9107 Vector   12  Occ=0.000000D+00  E= 2.969361D+00  Symmetry=b3g
9108              MO Center= -4.7D-27,  1.3D-10, -3.8D-20, r^2= 4.1D-01
9109   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9110  ----- ------------  ---------------      ----- ------------  ---------------
9111    14      1.732051  5 Ne dyz
9112
9113 Vector   13  Occ=0.000000D+00  E= 2.969363D+00  Symmetry=b1g
9114              MO Center= -1.1D-19,  2.8D-11, -5.3D-27, r^2= 4.1D-01
9115   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9116  ----- ------------  ---------------      ----- ------------  ---------------
9117    11      1.732051  5 Ne dxy
9118
9119 Vector   14  Occ=0.000000D+00  E= 2.969364D+00  Symmetry=ag
9120              MO Center=  8.2D-18,  4.9D-26, -4.9D-18, r^2= 4.1D-01
9121   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9122  ----- ------------  ---------------      ----- ------------  ---------------
9123    13      0.965925  5 Ne dyy               10     -0.707107  5 Ne dxx
9124    15     -0.258821  5 Ne dzz
9125
9126 Vector   15  Occ=0.000000D+00  E= 5.290230D+00  Symmetry=ag
9127              MO Center= -1.2D-20,  1.0D-25, -1.4D-18, r^2= 5.4D-01
9128   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9129  ----- ------------  ---------------      ----- ------------  ---------------
9130     3      2.599002  5 Ne s                 10     -1.405021  5 Ne dxx
9131    13     -1.405022  5 Ne dyy               15     -1.405021  5 Ne dzz
9132     1     -0.438181  5 Ne s                  2      0.424258  5 Ne s
9133
9134
9135 center of mass
9136 --------------
9137 x =   0.00000000 y =   0.00000000 z =   0.00000000
9138
9139 moments of inertia (a.u.)
9140 ------------------
9141           0.000000000000           0.000000000000           0.000000000000
9142           0.000000000000           0.000000000000           0.000000000000
9143           0.000000000000           0.000000000000           0.000000000000
9144
9145     Multipole analysis of the density
9146     ---------------------------------
9147
9148     L   x y z        total         alpha         beta         nuclear
9149     -   - - -        -----         -----         ----         -------
9150     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
9151
9152     1   1 0 0      0.000000      0.000000      0.000000      0.000000
9153     1   0 1 0      0.000000      0.000000      0.000000      0.000000
9154     1   0 0 1      0.000000      0.000000      0.000000      0.000000
9155
9156     2   2 0 0     -3.140944     -1.570472     -1.570472      0.000000
9157     2   1 1 0      0.000000      0.000000      0.000000      0.000000
9158     2   1 0 1      0.000000      0.000000      0.000000      0.000000
9159     2   0 2 0     -3.140938     -1.570469     -1.570469      0.000000
9160     2   0 1 1      0.000000      0.000000      0.000000      0.000000
9161     2   0 0 2     -3.140949     -1.570475     -1.570475      0.000000
9162
9163                                NWChem TDDFT Module
9164                                -------------------
9165
9166
9167            General Information
9168            -------------------
9169           No. of orbitals :    30
9170            Alpha orbitals :    15
9171             Beta orbitals :    15
9172        Alpha frozen cores :     0
9173         Beta frozen cores :     0
9174     Alpha frozen virtuals :     0
9175      Beta frozen virtuals :     0
9176         Spin multiplicity :     1
9177    Number of AO functions :    15
9178        Use of symmetry is : off
9179      Symmetry adaption is : on
9180         Schwarz screening : 0.10D-07
9181
9182              XC Information
9183              --------------
9184              Hartree-Fock (Exact) Exchange   1.00
9185              VWN IV Correlation Functional   1.00 local
9186
9187             TDDFT Information
9188             -----------------
9189          Calculation type : Tamm-Dancoff TDDFT
9190         Wavefunction type : Restricted singlets & triplets
9191          No. of electrons :    10
9192           Alpha electrons :     5
9193            Beta electrons :     5
9194              No. of roots :     1
9195          Max subspacesize :  4200
9196            Max iterations :   100
9197               Target root :     1
9198           Target symmetry : none
9199      Symmetry restriction : off
9200                 Algorithm : Optimal
9201        Davidson threshold : 0.10D-03
9202
9203            Memory Information
9204            ------------------
9205          Available GA space size is          26214175 doubles
9206          Available MA space size is          26213013 doubles
9207          Length of a trial vector is           50
9208          Algorithm : Incore multiple tensor contraction
9209          Estimated peak GA usage is            632525 doubles
9210          Estimated peak MA usage is               600 doubles
9211
9212    1 smallest eigenvalue differences (eV)
9213--------------------------------------------------------
9214  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
9215--------------------------------------------------------
9216    1    1    5    6 b3g      -0.912     1.032    52.891
9217--------------------------------------------------------
9218
9219  Entering Davidson iterations
9220  Restricted singlet excited states
9221
9222  Iter   NTrls   NConv    DeltaV     DeltaE      Time
9223  ----  ------  ------  ---------  ---------  ---------
9224    1      1       0     0.13E-01   0.10+100        0.1
9225    2      2       0     0.17E-01   0.24E-03        0.1
9226    3      3       0     0.44E-01   0.51E-02        0.1
9227    4      4       1     0.79E-09   0.60E-04        0.1
9228  ----  ------  ------  ---------  ---------  ---------
9229  Convergence criterion met
9230
9231  Ground state ag       -129.252185111764 a.u.
9232
9233  ----------------------------------------------------------------------------
9234  Root   1 singlet b3g            1.329781100 a.u.               36.1852 eV
9235  ----------------------------------------------------------------------------
9236     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
9237     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
9238     Transition Moments   YY  0.00000  YZ  0.00052  ZZ  0.00000
9239     Dipole Oscillator Strength                         0.00000
9240
9241     Occ.    3  b1u ---  Virt.    8  b2u    0.70648
9242     Occ.    5  b2u ---  Virt.    6  b1u   -0.70773
9243
9244              Target root =      1
9245          Target symmetry = none
9246      Ground state energy =   -129.252185111764
9247        Excitation energy =      1.329781100166
9248     Excited state energy =   -127.922404011598
9249
9250
9251    1 smallest eigenvalue differences (eV)
9252--------------------------------------------------------
9253  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
9254--------------------------------------------------------
9255    1    1    5    6 b3g      -0.912     1.032    52.891
9256--------------------------------------------------------
9257
9258  Entering Davidson iterations
9259  Restricted triplet excited states
9260
9261  Iter   NTrls   NConv    DeltaV     DeltaE      Time
9262  ----  ------  ------  ---------  ---------  ---------
9263    1      1       0     0.25E-01   0.10+100        0.1
9264    2      2       0     0.15E+00   0.15E-01        0.1
9265    3      3       0     0.31E-01   0.62E-02        0.1
9266    4      4       1     0.40E-09   0.32E-04        0.1
9267  ----  ------  ------  ---------  ---------  ---------
9268  Convergence criterion met
9269
9270  Ground state ag       -129.252185111764 a.u.
9271
9272  ----------------------------------------------------------------------------
9273  Root   1 triplet b3g            1.286865938 a.u.               35.0174 eV
9274  ----------------------------------------------------------------------------
9275     Transition Moments                    Spin forbidden
9276     Oscillator Strength                   Spin forbidden
9277
9278     Occ.    3  b1u ---  Virt.    8  b2u   -0.70694
9279     Occ.    5  b2u ---  Virt.    6  b1u   -0.70726
9280
9281              Target root =      1
9282          Target symmetry = none
9283      Ground state energy =   -129.252185111764
9284        Excitation energy =      1.286865938004
9285     Excited state energy =   -127.965319173761
9286
9287
9288 Task  times  cpu:        1.2s     wall:        1.2s
9289
9290
9291                                NWChem Input Module
9292                                -------------------
9293
9294
9295  xc_inp: hfexch multiplicative factor not found.
9296
9297                                 NWChem DFT Module
9298                                 -----------------
9299
9300
9301
9302
9303 Summary of "ao basis" -> "ao basis" (cartesian)
9304 ------------------------------------------------------------------------------
9305       Tag                 Description            Shells   Functions and Types
9306 ---------------- ------------------------------  ------  ---------------------
9307 Ne                      user specified              6       15   3s2p1d
9308
9309
9310      Symmetry analysis of basis
9311      --------------------------
9312
9313        ag          6
9314        au          0
9315        b1g         1
9316        b1u         2
9317        b2g         1
9318        b2u         2
9319        b3g         1
9320        b3u         2
9321
9322  Caching 1-el integrals
9323
9324            General Information
9325            -------------------
9326          SCF calculation type: DFT
9327          Wavefunction type:  closed shell.
9328          No. of atoms     :     5
9329          No. of electrons :    10
9330           Alpha electrons :     5
9331            Beta electrons :     5
9332          Charge           :     0
9333          Spin multiplicity:     1
9334          Use of symmetry is: off; symmetry adaption is: on
9335          Maximum number of iterations:  30
9336          AO basis - number of functions:    15
9337                     number of shells:     6
9338          Convergence on energy requested: 1.00D-06
9339          Convergence on density requested: 1.00D-05
9340          Convergence on gradient requested: 5.00D-04
9341
9342              XC Information
9343              --------------
9344                     Hartree-Fock (Exact) Exchange  1.000
9345                      VWN V Correlation Functional  1.000 local
9346
9347             Grid Information
9348             ----------------
9349          Grid used for XC integration:  medium
9350          Radial quadrature: Mura-Knowles
9351          Angular quadrature: Lebedev.
9352          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
9353          ---              ---------- --------- --------- ---------
9354          bq                  0.00        0           0.0         0
9355          Ne                  0.50       49           3.0       434
9356          Grid pruning is: on
9357          Number of quadrature shells:    49
9358          Spatial weights used:  Erf1
9359
9360          Convergence Information
9361          -----------------------
9362          Convergence aids based upon iterative change in
9363          total energy or number of iterations.
9364          Levelshifting, if invoked, occurs when the
9365          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
9366          DIIS, if invoked, will attempt to extrapolate
9367          using up to (NFOCK): 10 stored Fock matrices.
9368
9369                    Damping( 0%)  Levelshifting(0.5)       DIIS
9370                  --------------- ------------------- ---------------
9371          dE  on:    start            ASAP                start
9372          dE off:    2 iters         30 iters            30 iters
9373
9374
9375      Screening Tolerance Information
9376      -------------------------------
9377          Density screening/tol_rho: 1.00D-10
9378          AO Gaussian exp screening on grid/accAOfunc:  14
9379          CD Gaussian exp screening on grid/accCDfunc:  20
9380          XC Gaussian exp screening on grid/accXCfunc:  20
9381          Schwarz screening/accCoul: 1.00D-08
9382
9383
9384      Superposition of Atomic Density Guess
9385      -------------------------------------
9386
9387 Sum of atomic energies:        -128.50462544
9388
9389      Non-variational initial energy
9390      ------------------------------
9391
9392 Total energy =    -128.504625
9393 1-e energy   =    -182.542959
9394 2-e energy   =      54.038334
9395 HOMO         =      -0.852608
9396 LUMO         =       1.078252
9397
9398
9399      Symmetry analysis of molecular orbitals - initial
9400      -------------------------------------------------
9401
9402  Numbering of irreducible representations:
9403
9404     1 ag          2 au          3 b1g         4 b1u         5 b2g
9405     6 b2u         7 b3g         8 b3u
9406
9407  Orbital symmetries:
9408
9409     1 ag          2 ag          3 b1u         4 b3u         5 b2u
9410     6 b1u         7 b3u         8 b2u         9 ag         10 ag
9411    11 b2g        12 b3g        13 b1g        14 ag         15 ag
9412
9413   Time after variat. SCF:     23.4
9414   Time prior to 1st pass:     23.4
9415
9416 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
9417 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
9418 Max. records in memory =      9        Max. recs in file   = *********
9419
9420
9421           Memory utilization after 1st SCF pass:
9422           Heap Space remaining (MW):       13.00            12995161
9423          Stack Space remaining (MW):       13.11            13106992
9424
9425   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
9426 ---------------- ----- ----------------- --------- --------- ---------  ------
9427 d= 0,ls=0.0,diis     1   -129.2516711135 -1.29D+02  3.34D-03  6.77D-03    23.4
9428 d= 0,ls=0.0,diis     2   -129.2520791091 -4.08D-04  9.44D-04  1.60D-03    23.5
9429 d= 0,ls=0.0,diis     3   -129.2521850549 -1.06D-04  4.31D-05  1.44D-06    23.5
9430 d= 0,ls=0.0,diis     4   -129.2521851118 -5.69D-08  1.54D-06  4.13D-09    23.6
9431
9432
9433         Total DFT energy =     -129.252185111764
9434      One electron energy =     -182.747701712509
9435           Coulomb energy =       66.339467518855
9436    Exchange-Corr. energy =      -12.843950918110
9437 Nuclear repulsion energy =        0.000000000000
9438
9439 Numeric. integr. density =        9.999999404161
9440
9441     Total iterative time =      0.2s
9442
9443
9444
9445                  Occupations of the irreducible representations
9446                  ----------------------------------------------
9447
9448                     irrep           alpha         beta
9449                     --------     --------     --------
9450                     ag                2.0          2.0
9451                     au                0.0          0.0
9452                     b1g               0.0          0.0
9453                     b1u               1.0          1.0
9454                     b2g               0.0          0.0
9455                     b2u               1.0          1.0
9456                     b3g               0.0          0.0
9457                     b3u               1.0          1.0
9458
9459
9460                       DFT Final Molecular Orbital Analysis
9461                       ------------------------------------
9462
9463 Vector    1  Occ=2.000000D+00  E=-3.281762D+01  Symmetry=ag
9464              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.5D-03
9465   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9466  ----- ------------  ---------------      ----- ------------  ---------------
9467     1      1.000425  5 Ne s
9468
9469 Vector    2  Occ=2.000000D+00  E=-1.992678D+00  Symmetry=ag
9470              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 2.7D-01
9471   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9472  ----- ------------  ---------------      ----- ------------  ---------------
9473     2      0.581727  5 Ne s                  3      0.487697  5 Ne s
9474     1     -0.257322  5 Ne s
9475
9476 Vector    3  Occ=2.000000D+00  E=-9.121265D-01  Symmetry=b1u
9477              MO Center=  2.3D-17, -2.2D-11,  1.0D-17, r^2= 3.5D-01
9478   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9479  ----- ------------  ---------------      ----- ------------  ---------------
9480     6      0.810659  5 Ne pz                 9      0.321712  5 Ne pz
9481
9482 Vector    4  Occ=2.000000D+00  E=-9.121251D-01  Symmetry=b3u
9483              MO Center= -7.3D-17, -2.8D-11, -1.5D-17, r^2= 3.5D-01
9484   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9485  ----- ------------  ---------------      ----- ------------  ---------------
9486     4      0.810660  5 Ne px                 7      0.321710  5 Ne px
9487
9488 Vector    5  Occ=2.000000D+00  E=-9.121236D-01  Symmetry=b2u
9489              MO Center=  8.3D-22,  7.1D-28,  2.6D-23, r^2= 3.5D-01
9490   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9491  ----- ------------  ---------------      ----- ------------  ---------------
9492     5      0.810662  5 Ne py                 8      0.321707  5 Ne py
9493
9494 Vector    6  Occ=0.000000D+00  E= 1.031583D+00  Symmetry=b1u
9495              MO Center= -1.6D-17, -1.1D-10, -2.0D-16, r^2= 1.1D+00
9496   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9497  ----- ------------  ---------------      ----- ------------  ---------------
9498     9      1.078514  5 Ne pz                 6     -0.780720  5 Ne pz
9499
9500 Vector    7  Occ=0.000000D+00  E= 1.031589D+00  Symmetry=b3u
9501              MO Center=  2.2D-26,  9.6D-28,  2.6D-27, r^2= 1.1D+00
9502   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9503  ----- ------------  ---------------      ----- ------------  ---------------
9504     7      1.078515  5 Ne px                 4     -0.780718  5 Ne px
9505
9506 Vector    8  Occ=0.000000D+00  E= 1.031596D+00  Symmetry=b2u
9507              MO Center=  7.8D-28, -3.4D-29, -2.3D-23, r^2= 1.1D+00
9508   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9509  ----- ------------  ---------------      ----- ------------  ---------------
9510     8      1.078515  5 Ne py                 5     -0.780716  5 Ne py
9511
9512 Vector    9  Occ=0.000000D+00  E= 1.287426D+00  Symmetry=ag
9513              MO Center=  1.8D-17, -1.8D-43,  1.4D-16, r^2= 9.4D-01
9514   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9515  ----- ------------  ---------------      ----- ------------  ---------------
9516     3      2.680101  5 Ne s                  2     -1.464381  5 Ne s
9517    10     -0.574746  5 Ne dxx               13     -0.574747  5 Ne dyy
9518    15     -0.574745  5 Ne dzz
9519
9520 Vector   10  Occ=0.000000D+00  E= 2.969359D+00  Symmetry=ag
9521              MO Center=  4.7D-17,  1.1D-26,  5.5D-17, r^2= 4.1D-01
9522   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9523  ----- ------------  ---------------      ----- ------------  ---------------
9524    15      0.965927  5 Ne dzz               10     -0.707106  5 Ne dxx
9525    13     -0.258817  5 Ne dyy
9526
9527 Vector   11  Occ=0.000000D+00  E= 2.969360D+00  Symmetry=b2g
9528              MO Center= -7.3D-18, -1.2D-36,  1.5D-17, r^2= 4.1D-01
9529   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9530  ----- ------------  ---------------      ----- ------------  ---------------
9531    12      1.732051  5 Ne dxz
9532
9533 Vector   12  Occ=0.000000D+00  E= 2.969361D+00  Symmetry=b3g
9534              MO Center= -4.7D-27,  1.3D-10, -3.8D-20, r^2= 4.1D-01
9535   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9536  ----- ------------  ---------------      ----- ------------  ---------------
9537    14      1.732051  5 Ne dyz
9538
9539 Vector   13  Occ=0.000000D+00  E= 2.969363D+00  Symmetry=b1g
9540              MO Center= -1.1D-19,  2.8D-11, -5.3D-27, r^2= 4.1D-01
9541   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9542  ----- ------------  ---------------      ----- ------------  ---------------
9543    11      1.732051  5 Ne dxy
9544
9545 Vector   14  Occ=0.000000D+00  E= 2.969364D+00  Symmetry=ag
9546              MO Center=  8.2D-18,  4.9D-26, -4.9D-18, r^2= 4.1D-01
9547   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9548  ----- ------------  ---------------      ----- ------------  ---------------
9549    13      0.965925  5 Ne dyy               10     -0.707107  5 Ne dxx
9550    15     -0.258821  5 Ne dzz
9551
9552 Vector   15  Occ=0.000000D+00  E= 5.290230D+00  Symmetry=ag
9553              MO Center= -1.2D-20,  1.0D-25, -1.4D-18, r^2= 5.4D-01
9554   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9555  ----- ------------  ---------------      ----- ------------  ---------------
9556     3      2.599002  5 Ne s                 10     -1.405021  5 Ne dxx
9557    13     -1.405022  5 Ne dyy               15     -1.405021  5 Ne dzz
9558     1     -0.438181  5 Ne s                  2      0.424258  5 Ne s
9559
9560
9561 center of mass
9562 --------------
9563 x =   0.00000000 y =   0.00000000 z =   0.00000000
9564
9565 moments of inertia (a.u.)
9566 ------------------
9567           0.000000000000           0.000000000000           0.000000000000
9568           0.000000000000           0.000000000000           0.000000000000
9569           0.000000000000           0.000000000000           0.000000000000
9570
9571     Multipole analysis of the density
9572     ---------------------------------
9573
9574     L   x y z        total         alpha         beta         nuclear
9575     -   - - -        -----         -----         ----         -------
9576     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
9577
9578     1   1 0 0      0.000000      0.000000      0.000000      0.000000
9579     1   0 1 0      0.000000      0.000000      0.000000      0.000000
9580     1   0 0 1      0.000000      0.000000      0.000000      0.000000
9581
9582     2   2 0 0     -3.140944     -1.570472     -1.570472      0.000000
9583     2   1 1 0      0.000000      0.000000      0.000000      0.000000
9584     2   1 0 1      0.000000      0.000000      0.000000      0.000000
9585     2   0 2 0     -3.140938     -1.570469     -1.570469      0.000000
9586     2   0 1 1      0.000000      0.000000      0.000000      0.000000
9587     2   0 0 2     -3.140949     -1.570475     -1.570475      0.000000
9588
9589                                NWChem TDDFT Module
9590                                -------------------
9591
9592
9593            General Information
9594            -------------------
9595           No. of orbitals :    30
9596            Alpha orbitals :    15
9597             Beta orbitals :    15
9598        Alpha frozen cores :     0
9599         Beta frozen cores :     0
9600     Alpha frozen virtuals :     0
9601      Beta frozen virtuals :     0
9602         Spin multiplicity :     1
9603    Number of AO functions :    15
9604        Use of symmetry is : off
9605      Symmetry adaption is : on
9606         Schwarz screening : 0.10D-07
9607
9608              XC Information
9609              --------------
9610              Hartree-Fock (Exact) Exchange   1.00
9611               VWN V Correlation Functional   1.00 local
9612
9613             TDDFT Information
9614             -----------------
9615          Calculation type : Tamm-Dancoff TDDFT
9616         Wavefunction type : Restricted singlets & triplets
9617          No. of electrons :    10
9618           Alpha electrons :     5
9619            Beta electrons :     5
9620              No. of roots :     1
9621          Max subspacesize :  4200
9622            Max iterations :   100
9623               Target root :     1
9624           Target symmetry : none
9625      Symmetry restriction : off
9626                 Algorithm : Optimal
9627        Davidson threshold : 0.10D-03
9628
9629            Memory Information
9630            ------------------
9631          Available GA space size is          26214175 doubles
9632          Available MA space size is          26213013 doubles
9633          Length of a trial vector is           50
9634          Algorithm : Incore multiple tensor contraction
9635          Estimated peak GA usage is            632525 doubles
9636          Estimated peak MA usage is               600 doubles
9637
9638    1 smallest eigenvalue differences (eV)
9639--------------------------------------------------------
9640  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
9641--------------------------------------------------------
9642    1    1    5    6 b3g      -0.912     1.032    52.891
9643--------------------------------------------------------
9644
9645  Entering Davidson iterations
9646  Restricted singlet excited states
9647
9648  Iter   NTrls   NConv    DeltaV     DeltaE      Time
9649  ----  ------  ------  ---------  ---------  ---------
9650    1      1       0     0.13E-01   0.10+100        0.1
9651    2      2       0     0.17E-01   0.24E-03        0.1
9652    3      3       0     0.44E-01   0.51E-02        0.1
9653    4      4       1     0.79E-09   0.60E-04        0.1
9654  ----  ------  ------  ---------  ---------  ---------
9655  Convergence criterion met
9656
9657  Ground state ag       -129.252185111764 a.u.
9658
9659  ----------------------------------------------------------------------------
9660  Root   1 singlet b3g            1.329781100 a.u.               36.1852 eV
9661  ----------------------------------------------------------------------------
9662     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
9663     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
9664     Transition Moments   YY  0.00000  YZ  0.00052  ZZ  0.00000
9665     Dipole Oscillator Strength                         0.00000
9666
9667     Occ.    3  b1u ---  Virt.    8  b2u    0.70648
9668     Occ.    5  b2u ---  Virt.    6  b1u   -0.70773
9669
9670              Target root =      1
9671          Target symmetry = none
9672      Ground state energy =   -129.252185111764
9673        Excitation energy =      1.329781100166
9674     Excited state energy =   -127.922404011598
9675
9676
9677    1 smallest eigenvalue differences (eV)
9678--------------------------------------------------------
9679  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
9680--------------------------------------------------------
9681    1    1    5    6 b3g      -0.912     1.032    52.891
9682--------------------------------------------------------
9683
9684  Entering Davidson iterations
9685  Restricted triplet excited states
9686
9687  Iter   NTrls   NConv    DeltaV     DeltaE      Time
9688  ----  ------  ------  ---------  ---------  ---------
9689    1      1       0     0.24E-01   0.10+100        0.1
9690    2      2       0     0.15E+00   0.15E-01        0.1
9691    3      3       0     0.31E-01   0.63E-02        0.1
9692    4      4       1     0.44E-09   0.32E-04        0.1
9693  ----  ------  ------  ---------  ---------  ---------
9694  Convergence criterion met
9695
9696  Ground state ag       -129.252185111764 a.u.
9697
9698  ----------------------------------------------------------------------------
9699  Root   1 triplet b3g            1.287205963 a.u.               35.0267 eV
9700  ----------------------------------------------------------------------------
9701     Transition Moments                    Spin forbidden
9702     Oscillator Strength                   Spin forbidden
9703
9704     Occ.    3  b1u ---  Virt.    8  b2u   -0.70694
9705     Occ.    5  b2u ---  Virt.    6  b1u   -0.70726
9706
9707              Target root =      1
9708          Target symmetry = none
9709      Ground state energy =   -129.252185111764
9710        Excitation energy =      1.287205962973
9711     Excited state energy =   -127.964979148792
9712
9713
9714 Task  times  cpu:        1.2s     wall:        1.2s
9715
9716
9717                                NWChem Input Module
9718                                -------------------
9719
9720
9721  xc_inp: hfexch multiplicative factor not found.
9722
9723                                 NWChem DFT Module
9724                                 -----------------
9725
9726
9727
9728
9729 Summary of "ao basis" -> "ao basis" (cartesian)
9730 ------------------------------------------------------------------------------
9731       Tag                 Description            Shells   Functions and Types
9732 ---------------- ------------------------------  ------  ---------------------
9733 Ne                      user specified              6       15   3s2p1d
9734
9735
9736      Symmetry analysis of basis
9737      --------------------------
9738
9739        ag          6
9740        au          0
9741        b1g         1
9742        b1u         2
9743        b2g         1
9744        b2u         2
9745        b3g         1
9746        b3u         2
9747
9748  Caching 1-el integrals
9749
9750            General Information
9751            -------------------
9752          SCF calculation type: DFT
9753          Wavefunction type:  closed shell.
9754          No. of atoms     :     5
9755          No. of electrons :    10
9756           Alpha electrons :     5
9757            Beta electrons :     5
9758          Charge           :     0
9759          Spin multiplicity:     1
9760          Use of symmetry is: off; symmetry adaption is: on
9761          Maximum number of iterations:  30
9762          AO basis - number of functions:    15
9763                     number of shells:     6
9764          Convergence on energy requested: 1.00D-06
9765          Convergence on density requested: 1.00D-05
9766          Convergence on gradient requested: 5.00D-04
9767
9768              XC Information
9769              --------------
9770                     Hartree-Fock (Exact) Exchange  1.000
9771            Perdew 1991 LDA Correlation Functional  1.000 local
9772
9773             Grid Information
9774             ----------------
9775          Grid used for XC integration:  medium
9776          Radial quadrature: Mura-Knowles
9777          Angular quadrature: Lebedev.
9778          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
9779          ---              ---------- --------- --------- ---------
9780          bq                  0.00        0           0.0         0
9781          Ne                  0.50       49           3.0       434
9782          Grid pruning is: on
9783          Number of quadrature shells:    49
9784          Spatial weights used:  Erf1
9785
9786          Convergence Information
9787          -----------------------
9788          Convergence aids based upon iterative change in
9789          total energy or number of iterations.
9790          Levelshifting, if invoked, occurs when the
9791          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
9792          DIIS, if invoked, will attempt to extrapolate
9793          using up to (NFOCK): 10 stored Fock matrices.
9794
9795                    Damping( 0%)  Levelshifting(0.5)       DIIS
9796                  --------------- ------------------- ---------------
9797          dE  on:    start            ASAP                start
9798          dE off:    2 iters         30 iters            30 iters
9799
9800
9801      Screening Tolerance Information
9802      -------------------------------
9803          Density screening/tol_rho: 1.00D-10
9804          AO Gaussian exp screening on grid/accAOfunc:  14
9805          CD Gaussian exp screening on grid/accCDfunc:  20
9806          XC Gaussian exp screening on grid/accXCfunc:  20
9807          Schwarz screening/accCoul: 1.00D-08
9808
9809
9810      Superposition of Atomic Density Guess
9811      -------------------------------------
9812
9813 Sum of atomic energies:        -128.50462544
9814
9815      Non-variational initial energy
9816      ------------------------------
9817
9818 Total energy =    -128.504625
9819 1-e energy   =    -182.542959
9820 2-e energy   =      54.038334
9821 HOMO         =      -0.852608
9822 LUMO         =       1.078252
9823
9824
9825      Symmetry analysis of molecular orbitals - initial
9826      -------------------------------------------------
9827
9828  Numbering of irreducible representations:
9829
9830     1 ag          2 au          3 b1g         4 b1u         5 b2g
9831     6 b2u         7 b3g         8 b3u
9832
9833  Orbital symmetries:
9834
9835     1 ag          2 ag          3 b1u         4 b3u         5 b2u
9836     6 b1u         7 b3u         8 b2u         9 ag         10 ag
9837    11 b2g        12 b3g        13 b1g        14 ag         15 ag
9838
9839   Time after variat. SCF:     24.6
9840   Time prior to 1st pass:     24.6
9841
9842 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
9843 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
9844 Max. records in memory =      9        Max. recs in file   = *********
9845
9846
9847           Memory utilization after 1st SCF pass:
9848           Heap Space remaining (MW):       13.00            12995161
9849          Stack Space remaining (MW):       13.11            13106992
9850
9851   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
9852 ---------------- ----- ----------------- --------- --------- ---------  ------
9853 d= 0,ls=0.0,diis     1   -129.2480843390 -1.29D+02  3.31D-03  6.64D-03    24.6
9854 d= 0,ls=0.0,diis     2   -129.2484835184 -3.99D-04  9.35D-04  1.57D-03    24.7
9855 d= 0,ls=0.0,diis     3   -129.2485872559 -1.04D-04  4.28D-05  1.40D-06    24.7
9856 d= 0,ls=0.0,diis     4   -129.2485873112 -5.54D-08  1.50D-06  4.09D-09    24.8
9857
9858
9859         Total DFT energy =     -129.248587311231
9860      One electron energy =     -182.745614582019
9861           Coulomb energy =       66.337056538496
9862    Exchange-Corr. energy =      -12.840029267708
9863 Nuclear repulsion energy =        0.000000000000
9864
9865 Numeric. integr. density =        9.999999403933
9866
9867     Total iterative time =      0.2s
9868
9869
9870
9871                  Occupations of the irreducible representations
9872                  ----------------------------------------------
9873
9874                     irrep           alpha         beta
9875                     --------     --------     --------
9876                     ag                2.0          2.0
9877                     au                0.0          0.0
9878                     b1g               0.0          0.0
9879                     b1u               1.0          1.0
9880                     b2g               0.0          0.0
9881                     b2u               1.0          1.0
9882                     b3g               0.0          0.0
9883                     b3u               1.0          1.0
9884
9885
9886                       DFT Final Molecular Orbital Analysis
9887                       ------------------------------------
9888
9889 Vector    1  Occ=2.000000D+00  E=-3.281754D+01  Symmetry=ag
9890              MO Center= -8.4D-20,  1.1D-13, -1.3D-19, r^2= 9.5D-03
9891   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9892  ----- ------------  ---------------      ----- ------------  ---------------
9893     1      1.000425  5 Ne s
9894
9895 Vector    2  Occ=2.000000D+00  E=-1.992419D+00  Symmetry=ag
9896              MO Center=  4.6D-17,  6.0D-11,  2.2D-18, r^2= 2.7D-01
9897   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9898  ----- ------------  ---------------      ----- ------------  ---------------
9899     2      0.581694  5 Ne s                  3      0.487772  5 Ne s
9900     1     -0.257323  5 Ne s
9901
9902 Vector    3  Occ=2.000000D+00  E=-9.118819D-01  Symmetry=b1u
9903              MO Center=  1.4D-17, -2.5D-11, -1.4D-17, r^2= 3.5D-01
9904   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9905  ----- ------------  ---------------      ----- ------------  ---------------
9906     6      0.810614  5 Ne pz                 9      0.321774  5 Ne pz
9907
9908 Vector    4  Occ=2.000000D+00  E=-9.118805D-01  Symmetry=b3u
9909              MO Center= -4.9D-17, -2.6D-11, -2.0D-17, r^2= 3.5D-01
9910   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9911  ----- ------------  ---------------      ----- ------------  ---------------
9912     4      0.810615  5 Ne px                 7      0.321772  5 Ne px
9913
9914 Vector    5  Occ=2.000000D+00  E=-9.118791D-01  Symmetry=b2u
9915              MO Center=  2.0D-17, -3.5D-11, -3.3D-17, r^2= 3.5D-01
9916   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9917  ----- ------------  ---------------      ----- ------------  ---------------
9918     5      0.810617  5 Ne py                 8      0.321770  5 Ne py
9919
9920 Vector    6  Occ=0.000000D+00  E= 1.031649D+00  Symmetry=b1u
9921              MO Center= -2.5D-33,  2.3D-27, -1.6D-18, r^2= 1.1D+00
9922   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9923  ----- ------------  ---------------      ----- ------------  ---------------
9924     9      1.078495  5 Ne pz                 6     -0.780767  5 Ne pz
9925
9926 Vector    7  Occ=0.000000D+00  E= 1.031656D+00  Symmetry=b3u
9927              MO Center=  1.2D-16, -1.1D-10,  2.8D-18, r^2= 1.1D+00
9928   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9929  ----- ------------  ---------------      ----- ------------  ---------------
9930     7      1.078496  5 Ne px                 4     -0.780765  5 Ne px
9931
9932 Vector    8  Occ=0.000000D+00  E= 1.031663D+00  Symmetry=b2u
9933              MO Center=  1.1D-22,  5.5D-12, -9.4D-28, r^2= 1.1D+00
9934   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9935  ----- ------------  ---------------      ----- ------------  ---------------
9936     8      1.078497  5 Ne py                 5     -0.780763  5 Ne py
9937
9938 Vector    9  Occ=0.000000D+00  E= 1.287507D+00  Symmetry=ag
9939              MO Center= -1.1D-16, -2.2D-10,  1.0D-17, r^2= 9.4D-01
9940   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9941  ----- ------------  ---------------      ----- ------------  ---------------
9942     3      2.680139  5 Ne s                  2     -1.464387  5 Ne s
9943    10     -0.574773  5 Ne dxx               13     -0.574774  5 Ne dyy
9944    15     -0.574772  5 Ne dzz
9945
9946 Vector   10  Occ=0.000000D+00  E= 2.969601D+00  Symmetry=ag
9947              MO Center=  4.0D-19,  1.2D-11,  6.5D-18, r^2= 4.1D-01
9948   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9949  ----- ------------  ---------------      ----- ------------  ---------------
9950    15      0.965927  5 Ne dzz               10     -0.707106  5 Ne dxx
9951    13     -0.258817  5 Ne dyy
9952
9953 Vector   11  Occ=0.000000D+00  E= 2.969601D+00  Symmetry=b2g
9954              MO Center= -1.4D-17, -4.5D-36,  1.7D-17, r^2= 4.1D-01
9955   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9956  ----- ------------  ---------------      ----- ------------  ---------------
9957    12      1.732051  5 Ne dxz
9958
9959 Vector   12  Occ=0.000000D+00  E= 2.969603D+00  Symmetry=b3g
9960              MO Center=  1.4D-26,  2.5D-11,  3.3D-17, r^2= 4.1D-01
9961   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9962  ----- ------------  ---------------      ----- ------------  ---------------
9963    14      1.732051  5 Ne dyz
9964
9965 Vector   13  Occ=0.000000D+00  E= 2.969605D+00  Symmetry=b1g
9966              MO Center= -2.0D-17,  1.3D-10,  3.9D-26, r^2= 4.1D-01
9967   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9968  ----- ------------  ---------------      ----- ------------  ---------------
9969    11      1.732051  5 Ne dxy
9970
9971 Vector   14  Occ=0.000000D+00  E= 2.969605D+00  Symmetry=ag
9972              MO Center= -9.0D-18,  1.7D-10, -3.3D-18, r^2= 4.1D-01
9973   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9974  ----- ------------  ---------------      ----- ------------  ---------------
9975    13      0.965925  5 Ne dyy               10     -0.707107  5 Ne dxx
9976    15     -0.258821  5 Ne dzz
9977
9978 Vector   15  Occ=0.000000D+00  E= 5.290401D+00  Symmetry=ag
9979              MO Center=  6.3D-18,  5.0D-12,  1.1D-20, r^2= 5.4D-01
9980   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
9981  ----- ------------  ---------------      ----- ------------  ---------------
9982     3      2.598949  5 Ne s                 10     -1.405010  5 Ne dxx
9983    13     -1.405011  5 Ne dyy               15     -1.405010  5 Ne dzz
9984     1     -0.438179  5 Ne s                  2      0.424284  5 Ne s
9985
9986
9987 center of mass
9988 --------------
9989 x =   0.00000000 y =   0.00000000 z =   0.00000000
9990
9991 moments of inertia (a.u.)
9992 ------------------
9993           0.000000000000           0.000000000000           0.000000000000
9994           0.000000000000           0.000000000000           0.000000000000
9995           0.000000000000           0.000000000000           0.000000000000
9996
9997     Multipole analysis of the density
9998     ---------------------------------
9999
10000     L   x y z        total         alpha         beta         nuclear
10001     -   - - -        -----         -----         ----         -------
10002     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
10003
10004     1   1 0 0      0.000000      0.000000      0.000000      0.000000
10005     1   0 1 0      0.000000      0.000000      0.000000      0.000000
10006     1   0 0 1      0.000000      0.000000      0.000000      0.000000
10007
10008     2   2 0 0     -3.141312     -1.570656     -1.570656      0.000000
10009     2   1 1 0      0.000000      0.000000      0.000000      0.000000
10010     2   1 0 1      0.000000      0.000000      0.000000      0.000000
10011     2   0 2 0     -3.141307     -1.570653     -1.570653      0.000000
10012     2   0 1 1      0.000000      0.000000      0.000000      0.000000
10013     2   0 0 2     -3.141318     -1.570659     -1.570659      0.000000
10014
10015                                NWChem TDDFT Module
10016                                -------------------
10017
10018
10019            General Information
10020            -------------------
10021           No. of orbitals :    30
10022            Alpha orbitals :    15
10023             Beta orbitals :    15
10024        Alpha frozen cores :     0
10025         Beta frozen cores :     0
10026     Alpha frozen virtuals :     0
10027      Beta frozen virtuals :     0
10028         Spin multiplicity :     1
10029    Number of AO functions :    15
10030        Use of symmetry is : off
10031      Symmetry adaption is : on
10032         Schwarz screening : 0.10D-07
10033
10034              XC Information
10035              --------------
10036              Hartree-Fock (Exact) Exchange   1.00
10037     Perdew 1991 LDA Correlation Functional   1.00 local
10038
10039             TDDFT Information
10040             -----------------
10041          Calculation type : Tamm-Dancoff TDDFT
10042         Wavefunction type : Restricted singlets & triplets
10043          No. of electrons :    10
10044           Alpha electrons :     5
10045            Beta electrons :     5
10046              No. of roots :     1
10047          Max subspacesize :  4200
10048            Max iterations :   100
10049               Target root :     1
10050           Target symmetry : none
10051      Symmetry restriction : off
10052                 Algorithm : Optimal
10053        Davidson threshold : 0.10D-03
10054
10055            Memory Information
10056            ------------------
10057          Available GA space size is          26214175 doubles
10058          Available MA space size is          26213013 doubles
10059          Length of a trial vector is           50
10060          Algorithm : Incore multiple tensor contraction
10061          Estimated peak GA usage is            632525 doubles
10062          Estimated peak MA usage is               600 doubles
10063
10064    1 smallest eigenvalue differences (eV)
10065--------------------------------------------------------
10066  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
10067--------------------------------------------------------
10068    1    1    5    6 b3g      -0.912     1.032    52.886
10069--------------------------------------------------------
10070
10071  Entering Davidson iterations
10072  Restricted singlet excited states
10073
10074  Iter   NTrls   NConv    DeltaV     DeltaE      Time
10075  ----  ------  ------  ---------  ---------  ---------
10076    1      1       0     0.13E-01   0.10+100        0.1
10077    2      2       0     0.17E-01   0.24E-03        0.1
10078    3      3       0     0.44E-01   0.51E-02        0.1
10079    4      4       1     0.54E-09   0.59E-04        0.1
10080  ----  ------  ------  ---------  ---------  ---------
10081  Convergence criterion met
10082
10083  Ground state ag       -129.248587311231 a.u.
10084
10085  ----------------------------------------------------------------------------
10086  Root   1 singlet b3g            1.329590500 a.u.               36.1800 eV
10087  ----------------------------------------------------------------------------
10088     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
10089     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
10090     Transition Moments   YY  0.00000  YZ  0.00051  ZZ  0.00000
10091     Dipole Oscillator Strength                         0.00000
10092
10093     Occ.    3  b1u ---  Virt.    8  b2u    0.70649
10094     Occ.    5  b2u ---  Virt.    6  b1u   -0.70773
10095
10096              Target root =      1
10097          Target symmetry = none
10098      Ground state energy =   -129.248587311231
10099        Excitation energy =      1.329590500463
10100     Excited state energy =   -127.918996810768
10101
10102
10103    1 smallest eigenvalue differences (eV)
10104--------------------------------------------------------
10105  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
10106--------------------------------------------------------
10107    1    1    5    6 b3g      -0.912     1.032    52.886
10108--------------------------------------------------------
10109
10110  Entering Davidson iterations
10111  Restricted triplet excited states
10112
10113  Iter   NTrls   NConv    DeltaV     DeltaE      Time
10114  ----  ------  ------  ---------  ---------  ---------
10115    1      1       0     0.24E-01   0.10+100        0.1
10116    2      2       0     0.16E+00   0.15E-01        0.1
10117    3      3       0     0.32E-01   0.64E-02        0.1
10118    4      4       1     0.51E-09   0.33E-04        0.1
10119  ----  ------  ------  ---------  ---------  ---------
10120  Convergence criterion met
10121
10122  Ground state ag       -129.248587311231 a.u.
10123
10124  ----------------------------------------------------------------------------
10125  Root   1 triplet b3g            1.287298978 a.u.               35.0292 eV
10126  ----------------------------------------------------------------------------
10127     Transition Moments                    Spin forbidden
10128     Oscillator Strength                   Spin forbidden
10129
10130     Occ.    3  b1u ---  Virt.    8  b2u   -0.70694
10131     Occ.    5  b2u ---  Virt.    6  b1u   -0.70726
10132
10133              Target root =      1
10134          Target symmetry = none
10135      Ground state energy =   -129.248587311231
10136        Excitation energy =      1.287298977501
10137     Excited state energy =   -127.961288333729
10138
10139
10140 Task  times  cpu:        1.2s     wall:        1.2s
10141
10142
10143                                NWChem Input Module
10144                                -------------------
10145
10146
10147  xc_inp: hfexch multiplicative factor not found.
10148
10149                                 NWChem DFT Module
10150                                 -----------------
10151
10152
10153
10154
10155 Summary of "ao basis" -> "ao basis" (cartesian)
10156 ------------------------------------------------------------------------------
10157       Tag                 Description            Shells   Functions and Types
10158 ---------------- ------------------------------  ------  ---------------------
10159 Ne                      user specified              6       15   3s2p1d
10160
10161
10162      Symmetry analysis of basis
10163      --------------------------
10164
10165        ag          6
10166        au          0
10167        b1g         1
10168        b1u         2
10169        b2g         1
10170        b2u         2
10171        b3g         1
10172        b3u         2
10173
10174  Caching 1-el integrals
10175
10176            General Information
10177            -------------------
10178          SCF calculation type: DFT
10179          Wavefunction type:  closed shell.
10180          No. of atoms     :     5
10181          No. of electrons :    10
10182           Alpha electrons :     5
10183            Beta electrons :     5
10184          Charge           :     0
10185          Spin multiplicity:     1
10186          Use of symmetry is: off; symmetry adaption is: on
10187          Maximum number of iterations:  30
10188          AO basis - number of functions:    15
10189                     number of shells:     6
10190          Convergence on energy requested: 1.00D-06
10191          Convergence on density requested: 1.00D-05
10192          Convergence on gradient requested: 5.00D-04
10193
10194              XC Information
10195              --------------
10196                     Hartree-Fock (Exact) Exchange  1.000
10197                  Becke 1997 Correlation Potential  1.000
10198
10199             Grid Information
10200             ----------------
10201          Grid used for XC integration:  medium
10202          Radial quadrature: Mura-Knowles
10203          Angular quadrature: Lebedev.
10204          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
10205          ---              ---------- --------- --------- ---------
10206          bq                  0.00        0           0.0         0
10207          Ne                  0.50       49           3.0       434
10208          Grid pruning is: on
10209          Number of quadrature shells:    49
10210          Spatial weights used:  Erf1
10211
10212          Convergence Information
10213          -----------------------
10214          Convergence aids based upon iterative change in
10215          total energy or number of iterations.
10216          Levelshifting, if invoked, occurs when the
10217          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
10218          DIIS, if invoked, will attempt to extrapolate
10219          using up to (NFOCK): 10 stored Fock matrices.
10220
10221                    Damping( 0%)  Levelshifting(0.5)       DIIS
10222                  --------------- ------------------- ---------------
10223          dE  on:    start            ASAP                start
10224          dE off:    2 iters         30 iters            30 iters
10225
10226
10227      Screening Tolerance Information
10228      -------------------------------
10229          Density screening/tol_rho: 1.00D-10
10230          AO Gaussian exp screening on grid/accAOfunc:  14
10231          CD Gaussian exp screening on grid/accCDfunc:  20
10232          XC Gaussian exp screening on grid/accXCfunc:  20
10233          Schwarz screening/accCoul: 1.00D-08
10234
10235
10236      Superposition of Atomic Density Guess
10237      -------------------------------------
10238
10239 Sum of atomic energies:        -128.50462544
10240
10241      Non-variational initial energy
10242      ------------------------------
10243
10244 Total energy =    -128.504625
10245 1-e energy   =    -182.542959
10246 2-e energy   =      54.038334
10247 HOMO         =      -0.852608
10248 LUMO         =       1.078252
10249
10250
10251      Symmetry analysis of molecular orbitals - initial
10252      -------------------------------------------------
10253
10254  Numbering of irreducible representations:
10255
10256     1 ag          2 au          3 b1g         4 b1u         5 b2g
10257     6 b2u         7 b3g         8 b3u
10258
10259  Orbital symmetries:
10260
10261     1 ag          2 ag          3 b1u         4 b3u         5 b2u
10262     6 b1u         7 b3u         8 b2u         9 ag         10 ag
10263    11 b2g        12 b3g        13 b1g        14 ag         15 ag
10264
10265   Time after variat. SCF:     25.7
10266   Time prior to 1st pass:     25.7
10267
10268 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
10269 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
10270 Max. records in memory =      9        Max. recs in file   = *********
10271
10272
10273           Memory utilization after 1st SCF pass:
10274           Heap Space remaining (MW):       13.00            12995161
10275          Stack Space remaining (MW):       13.11            13106992
10276
10277   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
10278 ---------------- ----- ----------------- --------- --------- ---------  ------
10279 d= 0,ls=0.0,diis     1   -128.9884868478 -1.29D+02  2.59D-03  3.65D-03    25.9
10280 d= 0,ls=0.0,diis     2   -128.9887251543 -2.38D-04  7.05D-04  9.25D-04    26.1
10281 d= 0,ls=0.0,diis     3   -128.9886295579  9.56D-05  4.29D-05  1.66D-06    26.2
10282 d= 0,ls=0.0,diis     4   -128.9886296439 -8.60D-08  4.47D-06  1.89D-08    26.4
10283
10284
10285         Total DFT energy =     -128.988629643903
10286      One electron energy =     -182.702287437598
10287           Coulomb energy =       66.286621062495
10288    Exchange-Corr. energy =      -12.572963268801
10289 Nuclear repulsion energy =        0.000000000000
10290
10291 Numeric. integr. density =        9.999999399614
10292
10293     Total iterative time =      0.7s
10294
10295
10296
10297                  Occupations of the irreducible representations
10298                  ----------------------------------------------
10299
10300                     irrep           alpha         beta
10301                     --------     --------     --------
10302                     ag                2.0          2.0
10303                     au                0.0          0.0
10304                     b1g               0.0          0.0
10305                     b1u               1.0          1.0
10306                     b2g               0.0          0.0
10307                     b2u               1.0          1.0
10308                     b3g               0.0          0.0
10309                     b3u               1.0          1.0
10310
10311
10312                       DFT Final Molecular Orbital Analysis
10313                       ------------------------------------
10314
10315 Vector    1  Occ=2.000000D+00  E=-3.278817D+01  Symmetry=ag
10316              MO Center= -1.5D-20, -9.7D-14, -2.7D-21, r^2= 9.5D-03
10317   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10318  ----- ------------  ---------------      ----- ------------  ---------------
10319     1      1.000344  5 Ne s
10320
10321 Vector    2  Occ=2.000000D+00  E=-1.979114D+00  Symmetry=ag
10322              MO Center= -8.0D-18, -3.0D-11, -6.0D-18, r^2= 2.7D-01
10323   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10324  ----- ------------  ---------------      ----- ------------  ---------------
10325     2      0.580664  5 Ne s                  3      0.489206  5 Ne s
10326     1     -0.257377  5 Ne s
10327
10328 Vector    3  Occ=2.000000D+00  E=-8.993016D-01  Symmetry=b1u
10329              MO Center= -2.0D-18,  6.4D-11,  6.0D-18, r^2= 3.5D-01
10330   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10331  ----- ------------  ---------------      ----- ------------  ---------------
10332     6      0.809755  5 Ne pz                 9      0.322959  5 Ne pz
10333
10334 Vector    4  Occ=2.000000D+00  E=-8.993001D-01  Symmetry=b3u
10335              MO Center=  1.0D-17,  6.4D-11, -3.4D-18, r^2= 3.5D-01
10336   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10337  ----- ------------  ---------------      ----- ------------  ---------------
10338     4      0.809757  5 Ne px                 7      0.322957  5 Ne px
10339
10340 Vector    5  Occ=2.000000D+00  E=-8.992987D-01  Symmetry=b2u
10341              MO Center= -2.3D-21,  3.9D-11,  7.9D-23, r^2= 3.5D-01
10342   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10343  ----- ------------  ---------------      ----- ------------  ---------------
10344     5      0.809759  5 Ne py                 8      0.322955  5 Ne py
10345
10346 Vector    6  Occ=0.000000D+00  E= 1.042040D+00  Symmetry=b1u
10347              MO Center= -8.6D-35, -5.9D-27,  1.8D-20, r^2= 1.1D+00
10348   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10349  ----- ------------  ---------------      ----- ------------  ---------------
10350     9      1.078141  5 Ne pz                 6     -0.781657  5 Ne pz
10351
10352 Vector    7  Occ=0.000000D+00  E= 1.042047D+00  Symmetry=b3u
10353              MO Center= -3.8D-20,  2.9D-27, -2.0D-34, r^2= 1.1D+00
10354   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10355  ----- ------------  ---------------      ----- ------------  ---------------
10356     7      1.078142  5 Ne px                 4     -0.781655  5 Ne px
10357
10358 Vector    8  Occ=0.000000D+00  E= 1.042054D+00  Symmetry=b2u
10359              MO Center=  3.4D-27, -9.5D-12,  3.3D-28, r^2= 1.1D+00
10360   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10361  ----- ------------  ---------------      ----- ------------  ---------------
10362     8      1.078143  5 Ne py                 5     -0.781653  5 Ne py
10363
10364 Vector    9  Occ=0.000000D+00  E= 1.295478D+00  Symmetry=ag
10365              MO Center=  3.0D-19,  2.7D-28,  1.8D-18, r^2= 9.4D-01
10366   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10367  ----- ------------  ---------------      ----- ------------  ---------------
10368     3      2.682108  5 Ne s                  2     -1.464398  5 Ne s
10369    10     -0.576021  5 Ne dxx               13     -0.576022  5 Ne dyy
10370    15     -0.576020  5 Ne dzz
10371
10372 Vector   10  Occ=0.000000D+00  E= 2.981800D+00  Symmetry=ag
10373              MO Center= -3.0D-18,  1.3D-27, -9.1D-19, r^2= 4.1D-01
10374   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10375  ----- ------------  ---------------      ----- ------------  ---------------
10376    15      0.965927  5 Ne dzz               10     -0.707106  5 Ne dxx
10377    13     -0.258817  5 Ne dyy
10378
10379 Vector   11  Occ=0.000000D+00  E= 2.981800D+00  Symmetry=b2g
10380              MO Center=  2.0D-18, -1.0D-27,  3.4D-18, r^2= 4.1D-01
10381   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10382  ----- ------------  ---------------      ----- ------------  ---------------
10383    12      1.732051  5 Ne dxz
10384
10385 Vector   12  Occ=0.000000D+00  E= 2.981802D+00  Symmetry=b3g
10386              MO Center= -3.5D-20, -6.4D-11,  3.6D-27, r^2= 4.1D-01
10387   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10388  ----- ------------  ---------------      ----- ------------  ---------------
10389    14      1.732051  5 Ne dyz
10390
10391 Vector   13  Occ=0.000000D+00  E= 2.981804D+00  Symmetry=b1g
10392              MO Center=  2.1D-19, -6.4D-11,  1.8D-21, r^2= 4.1D-01
10393   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10394  ----- ------------  ---------------      ----- ------------  ---------------
10395    11      1.732051  5 Ne dxy
10396
10397 Vector   14  Occ=0.000000D+00  E= 2.981804D+00  Symmetry=ag
10398              MO Center=  4.2D-19,  6.5D-26, -9.4D-19, r^2= 4.1D-01
10399   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10400  ----- ------------  ---------------      ----- ------------  ---------------
10401    13      0.965925  5 Ne dyy               10     -0.707107  5 Ne dxx
10402    15     -0.258821  5 Ne dzz
10403
10404 Vector   15  Occ=0.000000D+00  E= 5.303641D+00  Symmetry=ag
10405              MO Center=  2.3D-20, -4.4D-25, -1.9D-20, r^2= 5.4D-01
10406   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10407  ----- ------------  ---------------      ----- ------------  ---------------
10408     3      2.596649  5 Ne s                 10     -1.404501  5 Ne dxx
10409    13     -1.404502  5 Ne dyy               15     -1.404501  5 Ne dzz
10410     1     -0.438331  5 Ne s                  2      0.425654  5 Ne s
10411
10412
10413 center of mass
10414 --------------
10415 x =   0.00000000 y =   0.00000000 z =   0.00000000
10416
10417 moments of inertia (a.u.)
10418 ------------------
10419           0.000000000000           0.000000000000           0.000000000000
10420           0.000000000000           0.000000000000           0.000000000000
10421           0.000000000000           0.000000000000           0.000000000000
10422
10423     Multipole analysis of the density
10424     ---------------------------------
10425
10426     L   x y z        total         alpha         beta         nuclear
10427     -   - - -        -----         -----         ----         -------
10428     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
10429
10430     1   1 0 0      0.000000      0.000000      0.000000      0.000000
10431     1   0 1 0      0.000000      0.000000      0.000000      0.000000
10432     1   0 0 1      0.000000      0.000000      0.000000      0.000000
10433
10434     2   2 0 0     -3.148618     -1.574309     -1.574309      0.000000
10435     2   1 1 0      0.000000      0.000000      0.000000      0.000000
10436     2   1 0 1      0.000000      0.000000      0.000000      0.000000
10437     2   0 2 0     -3.148613     -1.574306     -1.574306      0.000000
10438     2   0 1 1      0.000000      0.000000      0.000000      0.000000
10439     2   0 0 2     -3.148624     -1.574312     -1.574312      0.000000
10440
10441                                NWChem TDDFT Module
10442                                -------------------
10443
10444
10445            General Information
10446            -------------------
10447           No. of orbitals :    30
10448            Alpha orbitals :    15
10449             Beta orbitals :    15
10450        Alpha frozen cores :     0
10451         Beta frozen cores :     0
10452     Alpha frozen virtuals :     0
10453      Beta frozen virtuals :     0
10454         Spin multiplicity :     1
10455    Number of AO functions :    15
10456        Use of symmetry is : off
10457      Symmetry adaption is : on
10458         Schwarz screening : 0.10D-07
10459
10460              XC Information
10461              --------------
10462              Hartree-Fock (Exact) Exchange   1.00
10463           Becke 1997 Correlation Potential   1.00
10464
10465             TDDFT Information
10466             -----------------
10467          Calculation type : Tamm-Dancoff TDDFT
10468         Wavefunction type : Restricted singlets & triplets
10469          No. of electrons :    10
10470           Alpha electrons :     5
10471            Beta electrons :     5
10472              No. of roots :     1
10473          Max subspacesize :  4200
10474            Max iterations :   100
10475               Target root :     1
10476           Target symmetry : none
10477      Symmetry restriction : off
10478                 Algorithm : Optimal
10479        Davidson threshold : 0.10D-03
10480
10481            Memory Information
10482            ------------------
10483          Available GA space size is          26214175 doubles
10484          Available MA space size is          26213013 doubles
10485          Length of a trial vector is           50
10486          Algorithm : Incore multiple tensor contraction
10487          Estimated peak GA usage is            632525 doubles
10488          Estimated peak MA usage is               600 doubles
10489
10490    1 smallest eigenvalue differences (eV)
10491--------------------------------------------------------
10492  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
10493--------------------------------------------------------
10494    1    1    5    6 b3g      -0.899     1.042    52.827
10495--------------------------------------------------------
10496
10497  Entering Davidson iterations
10498  Restricted singlet excited states
10499
10500  Iter   NTrls   NConv    DeltaV     DeltaE      Time
10501  ----  ------  ------  ---------  ---------  ---------
10502    1      1       0     0.13E-01   0.10+100        0.2
10503    2      2       0     0.24E-01   0.39E-03        0.3
10504    3      3       0     0.34E-01   0.61E-02        0.3
10505    4      4       1     0.11E-08   0.36E-04        0.3
10506  ----  ------  ------  ---------  ---------  ---------
10507  Convergence criterion met
10508
10509  Ground state ag       -128.988629643903 a.u.
10510
10511  ----------------------------------------------------------------------------
10512  Root   1 singlet b3g            1.327157849 a.u.               36.1138 eV
10513  ----------------------------------------------------------------------------
10514     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
10515     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
10516     Transition Moments   YY  0.00000  YZ  0.00043  ZZ  0.00000
10517     Dipole Oscillator Strength                         0.00000
10518
10519     Occ.    3  b1u ---  Virt.    8  b2u    0.70659
10520     Occ.    5  b2u ---  Virt.    6  b1u   -0.70762
10521
10522              Target root =      1
10523          Target symmetry = none
10524      Ground state energy =   -128.988629643903
10525        Excitation energy =      1.327157848532
10526     Excited state energy =   -127.661471795371
10527
10528
10529    1 smallest eigenvalue differences (eV)
10530--------------------------------------------------------
10531  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
10532--------------------------------------------------------
10533    1    1    5    6 b3g      -0.899     1.042    52.827
10534--------------------------------------------------------
10535
10536  Entering Davidson iterations
10537  Restricted triplet excited states
10538
10539  Iter   NTrls   NConv    DeltaV     DeltaE      Time
10540  ----  ------  ------  ---------  ---------  ---------
10541    1      1       0     0.20E-01   0.10+100        0.3
10542    2      2       0     0.15E+00   0.77E-02        0.3
10543    3      3       0     0.41E-01   0.85E-02        0.3
10544    4      4       1     0.25E-08   0.54E-04        0.3
10545  ----  ------  ------  ---------  ---------  ---------
10546  Convergence criterion met
10547
10548  Ground state ag       -128.988629643903 a.u.
10549
10550  ----------------------------------------------------------------------------
10551  Root   1 triplet b3g            1.294762013 a.u.               35.2323 eV
10552  ----------------------------------------------------------------------------
10553     Transition Moments                    Spin forbidden
10554     Oscillator Strength                   Spin forbidden
10555
10556     Occ.    3  b1u ---  Virt.    8  b2u   -0.70689
10557     Occ.    5  b2u ---  Virt.    6  b1u   -0.70731
10558
10559              Target root =      1
10560          Target symmetry = none
10561      Ground state energy =   -128.988629643903
10562        Excitation energy =      1.294762013468
10563     Excited state energy =   -127.693867630436
10564
10565
10566 Task  times  cpu:        2.7s     wall:        2.7s
10567
10568
10569                                NWChem Input Module
10570                                -------------------
10571
10572
10573  xc_inp: hfexch multiplicative factor not found.
10574
10575                                 NWChem DFT Module
10576                                 -----------------
10577
10578
10579
10580
10581 Summary of "ao basis" -> "ao basis" (cartesian)
10582 ------------------------------------------------------------------------------
10583       Tag                 Description            Shells   Functions and Types
10584 ---------------- ------------------------------  ------  ---------------------
10585 Ne                      user specified              6       15   3s2p1d
10586
10587
10588      Symmetry analysis of basis
10589      --------------------------
10590
10591        ag          6
10592        au          0
10593        b1g         1
10594        b1u         2
10595        b2g         1
10596        b2u         2
10597        b3g         1
10598        b3u         2
10599
10600  Caching 1-el integrals
10601
10602            General Information
10603            -------------------
10604          SCF calculation type: DFT
10605          Wavefunction type:  closed shell.
10606          No. of atoms     :     5
10607          No. of electrons :    10
10608           Alpha electrons :     5
10609            Beta electrons :     5
10610          Charge           :     0
10611          Spin multiplicity:     1
10612          Use of symmetry is: off; symmetry adaption is: on
10613          Maximum number of iterations:  30
10614          AO basis - number of functions:    15
10615                     number of shells:     6
10616          Convergence on energy requested: 1.00D-06
10617          Convergence on density requested: 1.00D-05
10618          Convergence on gradient requested: 5.00D-04
10619
10620              XC Information
10621              --------------
10622                     Hartree-Fock (Exact) Exchange  1.000
10623                Becke 1997-1 Correlation Potential  1.000
10624
10625             Grid Information
10626             ----------------
10627          Grid used for XC integration:  medium
10628          Radial quadrature: Mura-Knowles
10629          Angular quadrature: Lebedev.
10630          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
10631          ---              ---------- --------- --------- ---------
10632          bq                  0.00        0           0.0         0
10633          Ne                  0.50       49           3.0       434
10634          Grid pruning is: on
10635          Number of quadrature shells:    49
10636          Spatial weights used:  Erf1
10637
10638          Convergence Information
10639          -----------------------
10640          Convergence aids based upon iterative change in
10641          total energy or number of iterations.
10642          Levelshifting, if invoked, occurs when the
10643          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
10644          DIIS, if invoked, will attempt to extrapolate
10645          using up to (NFOCK): 10 stored Fock matrices.
10646
10647                    Damping( 0%)  Levelshifting(0.5)       DIIS
10648                  --------------- ------------------- ---------------
10649          dE  on:    start            ASAP                start
10650          dE off:    2 iters         30 iters            30 iters
10651
10652
10653      Screening Tolerance Information
10654      -------------------------------
10655          Density screening/tol_rho: 1.00D-10
10656          AO Gaussian exp screening on grid/accAOfunc:  14
10657          CD Gaussian exp screening on grid/accCDfunc:  20
10658          XC Gaussian exp screening on grid/accXCfunc:  20
10659          Schwarz screening/accCoul: 1.00D-08
10660
10661
10662      Superposition of Atomic Density Guess
10663      -------------------------------------
10664
10665 Sum of atomic energies:        -128.50462544
10666
10667      Non-variational initial energy
10668      ------------------------------
10669
10670 Total energy =    -128.504625
10671 1-e energy   =    -182.542959
10672 2-e energy   =      54.038334
10673 HOMO         =      -0.852608
10674 LUMO         =       1.078252
10675
10676
10677      Symmetry analysis of molecular orbitals - initial
10678      -------------------------------------------------
10679
10680  Numbering of irreducible representations:
10681
10682     1 ag          2 au          3 b1g         4 b1u         5 b2g
10683     6 b2u         7 b3g         8 b3u
10684
10685  Orbital symmetries:
10686
10687     1 ag          2 ag          3 b1u         4 b3u         5 b2u
10688     6 b1u         7 b3u         8 b2u         9 ag         10 ag
10689    11 b2g        12 b3g        13 b1g        14 ag         15 ag
10690
10691   Time after variat. SCF:     28.5
10692   Time prior to 1st pass:     28.5
10693
10694 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
10695 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
10696 Max. records in memory =      9        Max. recs in file   = *********
10697
10698
10699           Memory utilization after 1st SCF pass:
10700           Heap Space remaining (MW):       13.00            12995161
10701          Stack Space remaining (MW):       13.11            13106992
10702
10703   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
10704 ---------------- ----- ----------------- --------- --------- ---------  ------
10705 d= 0,ls=0.0,diis     1   -128.9625428722 -1.29D+02  2.54D-03  3.46D-03    28.6
10706 d= 0,ls=0.0,diis     2   -128.9627720607 -2.29D-04  6.88D-04  8.88D-04    28.8
10707 d= 0,ls=0.0,diis     3   -128.9626221808  1.50D-04  4.53D-05  1.94D-06    28.9
10708 d= 0,ls=0.0,diis     4   -128.9626222917 -1.11D-07  5.58D-06  2.91D-08    29.1
10709
10710
10711         Total DFT energy =     -128.962622291730
10712      One electron energy =     -182.699829163174
10713           Coulomb energy =       66.283702891228
10714    Exchange-Corr. energy =      -12.546496019783
10715 Nuclear repulsion energy =        0.000000000000
10716
10717 Numeric. integr. density =        9.999999399442
10718
10719     Total iterative time =      0.7s
10720
10721
10722
10723                  Occupations of the irreducible representations
10724                  ----------------------------------------------
10725
10726                     irrep           alpha         beta
10727                     --------     --------     --------
10728                     ag                2.0          2.0
10729                     au                0.0          0.0
10730                     b1g               0.0          0.0
10731                     b1u               1.0          1.0
10732                     b2g               0.0          0.0
10733                     b2u               1.0          1.0
10734                     b3g               0.0          0.0
10735                     b3u               1.0          1.0
10736
10737
10738                       DFT Final Molecular Orbital Analysis
10739                       ------------------------------------
10740
10741 Vector    1  Occ=2.000000D+00  E=-3.278518D+01  Symmetry=ag
10742              MO Center= -2.2D-20, -2.0D-13, -3.0D-20, r^2= 9.5D-03
10743   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10744  ----- ------------  ---------------      ----- ------------  ---------------
10745     1      1.000327  5 Ne s
10746
10747 Vector    2  Occ=2.000000D+00  E=-1.978570D+00  Symmetry=ag
10748              MO Center= -4.4D-18, -1.5D-10, -1.1D-17, r^2= 2.7D-01
10749   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10750  ----- ------------  ---------------      ----- ------------  ---------------
10751     2      0.580504  5 Ne s                  3      0.489452  5 Ne s
10752     1     -0.257393  5 Ne s
10753
10754 Vector    3  Occ=2.000000D+00  E=-8.989849D-01  Symmetry=b1u
10755              MO Center=  9.4D-36,  7.0D-34,  1.2D-17, r^2= 3.5D-01
10756   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10757  ----- ------------  ---------------      ----- ------------  ---------------
10758     6      0.809720  5 Ne pz                 9      0.323007  5 Ne pz
10759
10760 Vector    4  Occ=2.000000D+00  E=-8.989834D-01  Symmetry=b3u
10761              MO Center= -1.5D-17,  3.6D-11, -5.5D-18, r^2= 3.5D-01
10762   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10763  ----- ------------  ---------------      ----- ------------  ---------------
10764     4      0.809722  5 Ne px                 7      0.323005  5 Ne px
10765
10766 Vector    5  Occ=2.000000D+00  E=-8.989820D-01  Symmetry=b2u
10767              MO Center= -6.8D-18,  1.0D-10,  3.2D-17, r^2= 3.5D-01
10768   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10769  ----- ------------  ---------------      ----- ------------  ---------------
10770     5      0.809724  5 Ne py                 8      0.323003  5 Ne py
10771
10772 Vector    6  Occ=0.000000D+00  E= 1.042338D+00  Symmetry=b1u
10773              MO Center=  7.3D-34,  8.5D-34, -3.5D-19, r^2= 1.1D+00
10774   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10775  ----- ------------  ---------------      ----- ------------  ---------------
10776     9      1.078127  5 Ne pz                 6     -0.781693  5 Ne pz
10777
10778 Vector    7  Occ=0.000000D+00  E= 1.042345D+00  Symmetry=b3u
10779              MO Center= -4.4D-17,  2.1D-10, -8.7D-19, r^2= 1.1D+00
10780   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10781  ----- ------------  ---------------      ----- ------------  ---------------
10782     7      1.078127  5 Ne px                 4     -0.781691  5 Ne px
10783
10784 Vector    8  Occ=0.000000D+00  E= 1.042352D+00  Symmetry=b2u
10785              MO Center=  9.9D-22, -1.4D-11, -1.2D-27, r^2= 1.1D+00
10786   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10787  ----- ------------  ---------------      ----- ------------  ---------------
10788     8      1.078128  5 Ne py                 5     -0.781690  5 Ne py
10789
10790 Vector    9  Occ=0.000000D+00  E= 1.295202D+00  Symmetry=ag
10791              MO Center=  4.4D-17,  4.4D-10,  1.5D-33, r^2= 9.4D-01
10792   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10793  ----- ------------  ---------------      ----- ------------  ---------------
10794     3      2.682326  5 Ne s                  2     -1.464415  5 Ne s
10795    10     -0.576168  5 Ne dxx               13     -0.576170  5 Ne dyy
10796    15     -0.576167  5 Ne dzz
10797
10798 Vector   10  Occ=0.000000D+00  E= 2.982172D+00  Symmetry=ag
10799              MO Center=  1.7D-17, -2.5D-11,  1.4D-20, r^2= 4.1D-01
10800   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10801  ----- ------------  ---------------      ----- ------------  ---------------
10802    15      0.965927  5 Ne dzz               10     -0.707106  5 Ne dxx
10803    13     -0.258817  5 Ne dyy
10804
10805 Vector   11  Occ=0.000000D+00  E= 2.982173D+00  Symmetry=b2g
10806              MO Center=  5.0D-27,  4.9D-27,  6.5D-18, r^2= 4.1D-01
10807   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10808  ----- ------------  ---------------      ----- ------------  ---------------
10809    12      1.732051  5 Ne dxz
10810
10811 Vector   12  Occ=0.000000D+00  E= 2.982174D+00  Symmetry=b3g
10812              MO Center=  3.7D-27, -1.6D-27, -3.2D-17, r^2= 4.1D-01
10813   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10814  ----- ------------  ---------------      ----- ------------  ---------------
10815    14      1.732051  5 Ne dyz
10816
10817 Vector   13  Occ=0.000000D+00  E= 2.982176D+00  Symmetry=b1g
10818              MO Center=  6.7D-18, -2.5D-10, -4.6D-20, r^2= 4.1D-01
10819   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10820  ----- ------------  ---------------      ----- ------------  ---------------
10821    11      1.732051  5 Ne dxy
10822
10823 Vector   14  Occ=0.000000D+00  E= 2.982176D+00  Symmetry=ag
10824              MO Center=  3.0D-18, -3.5D-10, -1.4D-27, r^2= 4.1D-01
10825   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10826  ----- ------------  ---------------      ----- ------------  ---------------
10827    13      0.965925  5 Ne dyy               10     -0.707107  5 Ne dxx
10828    15     -0.258821  5 Ne dzz
10829
10830 Vector   15  Occ=0.000000D+00  E= 5.304161D+00  Symmetry=ag
10831              MO Center=  2.9D-19, -1.0D-11,  9.4D-35, r^2= 5.4D-01
10832   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
10833  ----- ------------  ---------------      ----- ------------  ---------------
10834     3      2.596377  5 Ne s                 10     -1.404441  5 Ne dxx
10835    13     -1.404442  5 Ne dyy               15     -1.404441  5 Ne dzz
10836     1     -0.438360  5 Ne s                  2      0.425815  5 Ne s
10837
10838
10839 center of mass
10840 --------------
10841 x =   0.00000000 y =   0.00000000 z =   0.00000000
10842
10843 moments of inertia (a.u.)
10844 ------------------
10845           0.000000000000           0.000000000000           0.000000000000
10846           0.000000000000           0.000000000000           0.000000000000
10847           0.000000000000           0.000000000000           0.000000000000
10848
10849     Multipole analysis of the density
10850     ---------------------------------
10851
10852     L   x y z        total         alpha         beta         nuclear
10853     -   - - -        -----         -----         ----         -------
10854     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
10855
10856     1   1 0 0      0.000000      0.000000      0.000000      0.000000
10857     1   0 1 0      0.000000      0.000000      0.000000      0.000000
10858     1   0 0 1      0.000000      0.000000      0.000000      0.000000
10859
10860     2   2 0 0     -3.149013     -1.574507     -1.574507      0.000000
10861     2   1 1 0      0.000000      0.000000      0.000000      0.000000
10862     2   1 0 1      0.000000      0.000000      0.000000      0.000000
10863     2   0 2 0     -3.149008     -1.574504     -1.574504      0.000000
10864     2   0 1 1      0.000000      0.000000      0.000000      0.000000
10865     2   0 0 2     -3.149019     -1.574509     -1.574509      0.000000
10866
10867                                NWChem TDDFT Module
10868                                -------------------
10869
10870
10871            General Information
10872            -------------------
10873           No. of orbitals :    30
10874            Alpha orbitals :    15
10875             Beta orbitals :    15
10876        Alpha frozen cores :     0
10877         Beta frozen cores :     0
10878     Alpha frozen virtuals :     0
10879      Beta frozen virtuals :     0
10880         Spin multiplicity :     1
10881    Number of AO functions :    15
10882        Use of symmetry is : off
10883      Symmetry adaption is : on
10884         Schwarz screening : 0.10D-07
10885
10886              XC Information
10887              --------------
10888              Hartree-Fock (Exact) Exchange   1.00
10889         Becke 1997-1 Correlation Potential   1.00
10890
10891             TDDFT Information
10892             -----------------
10893          Calculation type : Tamm-Dancoff TDDFT
10894         Wavefunction type : Restricted singlets & triplets
10895          No. of electrons :    10
10896           Alpha electrons :     5
10897            Beta electrons :     5
10898              No. of roots :     1
10899          Max subspacesize :  4200
10900            Max iterations :   100
10901               Target root :     1
10902           Target symmetry : none
10903      Symmetry restriction : off
10904                 Algorithm : Optimal
10905        Davidson threshold : 0.10D-03
10906
10907            Memory Information
10908            ------------------
10909          Available GA space size is          26214175 doubles
10910          Available MA space size is          26213013 doubles
10911          Length of a trial vector is           50
10912          Algorithm : Incore multiple tensor contraction
10913          Estimated peak GA usage is            632525 doubles
10914          Estimated peak MA usage is               600 doubles
10915
10916    1 smallest eigenvalue differences (eV)
10917--------------------------------------------------------
10918  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
10919--------------------------------------------------------
10920    1    1    5    6 b3g      -0.899     1.042    52.826
10921--------------------------------------------------------
10922
10923  Entering Davidson iterations
10924  Restricted singlet excited states
10925
10926  Iter   NTrls   NConv    DeltaV     DeltaE      Time
10927  ----  ------  ------  ---------  ---------  ---------
10928    1      1       0     0.13E-01   0.10+100        0.2
10929    2      2       0     0.26E-01   0.41E-03        0.2
10930    3      3       0     0.33E-01   0.63E-02        0.3
10931    4      4       1     0.99E-09   0.33E-04        0.2
10932  ----  ------  ------  ---------  ---------  ---------
10933  Convergence criterion met
10934
10935  Ground state ag       -128.962622291730 a.u.
10936
10937  ----------------------------------------------------------------------------
10938  Root   1 singlet b3g            1.327129219 a.u.               36.1130 eV
10939  ----------------------------------------------------------------------------
10940     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
10941     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
10942     Transition Moments   YY  0.00000  YZ  0.00042  ZZ  0.00000
10943     Dipole Oscillator Strength                         0.00000
10944
10945     Occ.    3  b1u ---  Virt.    8  b2u    0.70660
10946     Occ.    5  b2u ---  Virt.    6  b1u   -0.70761
10947
10948              Target root =      1
10949          Target symmetry = none
10950      Ground state energy =   -128.962622291730
10951        Excitation energy =      1.327129219334
10952     Excited state energy =   -127.635493072396
10953
10954
10955    1 smallest eigenvalue differences (eV)
10956--------------------------------------------------------
10957  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
10958--------------------------------------------------------
10959    1    1    5    6 b3g      -0.899     1.042    52.826
10960--------------------------------------------------------
10961
10962  Entering Davidson iterations
10963  Restricted triplet excited states
10964
10965  Iter   NTrls   NConv    DeltaV     DeltaE      Time
10966  ----  ------  ------  ---------  ---------  ---------
10967    1      1       0     0.19E-01   0.10+100        0.2
10968    2      2       0     0.14E+00   0.63E-02        0.2
10969    3      3       0     0.44E-01   0.88E-02        0.2
10970    4      4       1     0.35E-08   0.62E-04        0.2
10971  ----  ------  ------  ---------  ---------  ---------
10972  Convergence criterion met
10973
10974  Ground state ag       -128.962622291730 a.u.
10975
10976  ----------------------------------------------------------------------------
10977  Root   1 triplet b3g            1.296911589 a.u.               35.2908 eV
10978  ----------------------------------------------------------------------------
10979     Transition Moments                    Spin forbidden
10980     Oscillator Strength                   Spin forbidden
10981
10982     Occ.    3  b1u ---  Virt.    8  b2u   -0.70687
10983     Occ.    5  b2u ---  Virt.    6  b1u   -0.70733
10984
10985              Target root =      1
10986          Target symmetry = none
10987      Ground state energy =   -128.962622291730
10988        Excitation energy =      1.296911588631
10989     Excited state energy =   -127.665710703099
10990
10991
10992 Task  times  cpu:        2.7s     wall:        2.7s
10993
10994
10995                                NWChem Input Module
10996                                -------------------
10997
10998
10999  xc_inp: hfexch multiplicative factor not found.
11000
11001                                 NWChem DFT Module
11002                                 -----------------
11003
11004
11005
11006
11007 Summary of "ao basis" -> "ao basis" (cartesian)
11008 ------------------------------------------------------------------------------
11009       Tag                 Description            Shells   Functions and Types
11010 ---------------- ------------------------------  ------  ---------------------
11011 Ne                      user specified              6       15   3s2p1d
11012
11013
11014      Symmetry analysis of basis
11015      --------------------------
11016
11017        ag          6
11018        au          0
11019        b1g         1
11020        b1u         2
11021        b2g         1
11022        b2u         2
11023        b3g         1
11024        b3u         2
11025
11026  Caching 1-el integrals
11027
11028            General Information
11029            -------------------
11030          SCF calculation type: DFT
11031          Wavefunction type:  closed shell.
11032          No. of atoms     :     5
11033          No. of electrons :    10
11034           Alpha electrons :     5
11035            Beta electrons :     5
11036          Charge           :     0
11037          Spin multiplicity:     1
11038          Use of symmetry is: off; symmetry adaption is: on
11039          Maximum number of iterations:  30
11040          AO basis - number of functions:    15
11041                     number of shells:     6
11042          Convergence on energy requested: 1.00D-06
11043          Convergence on density requested: 1.00D-05
11044          Convergence on gradient requested: 5.00D-04
11045
11046              XC Information
11047              --------------
11048                     Hartree-Fock (Exact) Exchange  1.000
11049              Lee-Yang-Parr Correlation Functional  1.000
11050
11051             Grid Information
11052             ----------------
11053          Grid used for XC integration:  medium
11054          Radial quadrature: Mura-Knowles
11055          Angular quadrature: Lebedev.
11056          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
11057          ---              ---------- --------- --------- ---------
11058          bq                  0.00        0           0.0         0
11059          Ne                  0.50       49           3.0       434
11060          Grid pruning is: on
11061          Number of quadrature shells:    49
11062          Spatial weights used:  Erf1
11063
11064          Convergence Information
11065          -----------------------
11066          Convergence aids based upon iterative change in
11067          total energy or number of iterations.
11068          Levelshifting, if invoked, occurs when the
11069          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
11070          DIIS, if invoked, will attempt to extrapolate
11071          using up to (NFOCK): 10 stored Fock matrices.
11072
11073                    Damping( 0%)  Levelshifting(0.5)       DIIS
11074                  --------------- ------------------- ---------------
11075          dE  on:    start            ASAP                start
11076          dE off:    2 iters         30 iters            30 iters
11077
11078
11079      Screening Tolerance Information
11080      -------------------------------
11081          Density screening/tol_rho: 1.00D-10
11082          AO Gaussian exp screening on grid/accAOfunc:  14
11083          CD Gaussian exp screening on grid/accCDfunc:  20
11084          XC Gaussian exp screening on grid/accXCfunc:  20
11085          Schwarz screening/accCoul: 1.00D-08
11086
11087
11088      Superposition of Atomic Density Guess
11089      -------------------------------------
11090
11091 Sum of atomic energies:        -128.50462544
11092
11093      Non-variational initial energy
11094      ------------------------------
11095
11096 Total energy =    -128.504625
11097 1-e energy   =    -182.542959
11098 2-e energy   =      54.038334
11099 HOMO         =      -0.852608
11100 LUMO         =       1.078252
11101
11102
11103      Symmetry analysis of molecular orbitals - initial
11104      -------------------------------------------------
11105
11106  Numbering of irreducible representations:
11107
11108     1 ag          2 au          3 b1g         4 b1u         5 b2g
11109     6 b2u         7 b3g         8 b3u
11110
11111  Orbital symmetries:
11112
11113     1 ag          2 ag          3 b1u         4 b3u         5 b2u
11114     6 b1u         7 b3u         8 b2u         9 ag         10 ag
11115    11 b2g        12 b3g        13 b1g        14 ag         15 ag
11116
11117   Time after variat. SCF:     31.2
11118   Time prior to 1st pass:     31.2
11119
11120 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
11121 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
11122 Max. records in memory =      9        Max. recs in file   = *********
11123
11124
11125           Memory utilization after 1st SCF pass:
11126           Heap Space remaining (MW):       13.00            12995161
11127          Stack Space remaining (MW):       13.11            13106992
11128
11129   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
11130 ---------------- ----- ----------------- --------- --------- ---------  ------
11131 d= 0,ls=0.0,diis     1   -128.8900790669 -1.29D+02  1.66D-03  1.45D-03    31.2
11132 d= 0,ls=0.0,diis     2   -128.8901693119 -9.02D-05  4.55D-04  3.68D-04    31.3
11133 d= 0,ls=0.0,diis     3   -128.8901937900 -2.45D-05  3.07D-05  3.41D-07    31.4
11134 d= 0,ls=0.0,diis     4   -128.8901938069 -1.69D-08  5.50D-07  2.09D-10    31.4
11135
11136
11137         Total DFT energy =     -128.890193806883
11138      One electron energy =     -182.644271394322
11139           Coulomb energy =       66.219724209339
11140    Exchange-Corr. energy =      -12.465646621900
11141 Nuclear repulsion energy =        0.000000000000
11142
11143 Numeric. integr. density =        9.999999392985
11144
11145     Total iterative time =      0.3s
11146
11147
11148
11149                  Occupations of the irreducible representations
11150                  ----------------------------------------------
11151
11152                     irrep           alpha         beta
11153                     --------     --------     --------
11154                     ag                2.0          2.0
11155                     au                0.0          0.0
11156                     b1g               0.0          0.0
11157                     b1u               1.0          1.0
11158                     b2g               0.0          0.0
11159                     b2u               1.0          1.0
11160                     b3g               0.0          0.0
11161                     b3u               1.0          1.0
11162
11163
11164                       DFT Final Molecular Orbital Analysis
11165                       ------------------------------------
11166
11167 Vector    1  Occ=2.000000D+00  E=-3.278074D+01  Symmetry=ag
11168              MO Center=  3.6D-21, -1.1D-13, -1.1D-20, r^2= 9.5D-03
11169   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11170  ----- ------------  ---------------      ----- ------------  ---------------
11171     1      1.000337  5 Ne s
11172
11173 Vector    2  Occ=2.000000D+00  E=-1.968979D+00  Symmetry=ag
11174              MO Center= -6.3D-19, -6.1D-12, -5.2D-18, r^2= 2.7D-01
11175   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11176  ----- ------------  ---------------      ----- ------------  ---------------
11177     2      0.580156  5 Ne s                  3      0.490924  5 Ne s
11178     1     -0.257487  5 Ne s
11179
11180 Vector    3  Occ=2.000000D+00  E=-8.901090D-01  Symmetry=b1u
11181              MO Center= -5.8D-19,  1.2D-10,  2.5D-17, r^2= 3.5D-01
11182   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11183  ----- ------------  ---------------      ----- ------------  ---------------
11184     6      0.808449  5 Ne pz                 9      0.324758  5 Ne pz
11185
11186 Vector    4  Occ=2.000000D+00  E=-8.901075D-01  Symmetry=b3u
11187              MO Center=  4.8D-19, -2.2D-30,  1.0D-30, r^2= 3.5D-01
11188   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11189  ----- ------------  ---------------      ----- ------------  ---------------
11190     4      0.808451  5 Ne px                 7      0.324756  5 Ne px
11191
11192 Vector    5  Occ=2.000000D+00  E=-8.901061D-01  Symmetry=b2u
11193              MO Center=  8.9D-18, -4.5D-12, -1.7D-17, r^2= 3.5D-01
11194   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11195  ----- ------------  ---------------      ----- ------------  ---------------
11196     5      0.808453  5 Ne py                 8      0.324754  5 Ne py
11197
11198 Vector    6  Occ=0.000000D+00  E= 1.043488D+00  Symmetry=b1u
11199              MO Center= -9.5D-35,  1.6D-26, -9.6D-20, r^2= 1.1D+00
11200   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11201  ----- ------------  ---------------      ----- ------------  ---------------
11202     9      1.077601  5 Ne pz                 6     -0.783007  5 Ne pz
11203
11204 Vector    7  Occ=0.000000D+00  E= 1.043495D+00  Symmetry=b3u
11205              MO Center= -8.8D-17,  3.0D-10, -8.6D-19, r^2= 1.1D+00
11206   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11207  ----- ------------  ---------------      ----- ------------  ---------------
11208     7      1.077601  5 Ne px                 4     -0.783006  5 Ne px
11209
11210 Vector    8  Occ=0.000000D+00  E= 1.043502D+00  Symmetry=b2u
11211              MO Center= -6.8D-22, -1.9D-11,  5.5D-28, r^2= 1.1D+00
11212   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11213  ----- ------------  ---------------      ----- ------------  ---------------
11214     8      1.077602  5 Ne py                 5     -0.783004  5 Ne py
11215
11216 Vector    9  Occ=0.000000D+00  E= 1.302163D+00  Symmetry=ag
11217              MO Center=  8.8D-17,  5.1D-10, -3.8D-19, r^2= 9.4D-01
11218   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11219  ----- ------------  ---------------      ----- ------------  ---------------
11220     3      2.682731  5 Ne s                  2     -1.464503  5 Ne s
11221    10     -0.576473  5 Ne dxx               13     -0.576474  5 Ne dyy
11222    15     -0.576472  5 Ne dzz
11223
11224 Vector   10  Occ=0.000000D+00  E= 2.991947D+00  Symmetry=ag
11225              MO Center= -1.8D-18, -3.1D-11, -1.9D-17, r^2= 4.1D-01
11226   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11227  ----- ------------  ---------------      ----- ------------  ---------------
11228    15      0.965928  5 Ne dzz               10     -0.707103  5 Ne dxx
11229    13     -0.258821  5 Ne dyy
11230
11231 Vector   11  Occ=0.000000D+00  E= 2.991947D+00  Symmetry=b2g
11232              MO Center=  5.8D-19, -2.2D-35,  8.6D-19, r^2= 4.1D-01
11233   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11234  ----- ------------  ---------------      ----- ------------  ---------------
11235    12      1.732051  5 Ne dxz
11236
11237 Vector   12  Occ=0.000000D+00  E= 2.991949D+00  Symmetry=b3g
11238              MO Center= -1.5D-27, -1.2D-10,  1.7D-17, r^2= 4.1D-01
11239   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11240  ----- ------------  ---------------      ----- ------------  ---------------
11241    14      1.732051  5 Ne dyz
11242
11243 Vector   13  Occ=0.000000D+00  E= 2.991951D+00  Symmetry=b1g
11244              MO Center= -8.9D-18, -3.0D-10, -8.4D-28, r^2= 4.1D-01
11245   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11246  ----- ------------  ---------------      ----- ------------  ---------------
11247    11      1.732051  5 Ne dxy
11248
11249 Vector   14  Occ=0.000000D+00  E= 2.991951D+00  Symmetry=ag
11250              MO Center=  2.3D-19, -4.3D-10, -3.2D-19, r^2= 4.1D-01
11251   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11252  ----- ------------  ---------------      ----- ------------  ---------------
11253    13      0.965924  5 Ne dyy               10     -0.707110  5 Ne dxx
11254    15     -0.258817  5 Ne dzz
11255
11256 Vector   15  Occ=0.000000D+00  E= 5.309816D+00  Symmetry=ag
11257              MO Center=  1.5D-18, -1.2D-11, -1.4D-20, r^2= 5.4D-01
11258   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11259  ----- ------------  ---------------      ----- ------------  ---------------
11260     3      2.595681  5 Ne s                 10     -1.404321  5 Ne dxx
11261    13     -1.404321  5 Ne dyy               15     -1.404320  5 Ne dzz
11262     1     -0.438282  5 Ne s                  2      0.425985  5 Ne s
11263
11264
11265 center of mass
11266 --------------
11267 x =   0.00000000 y =   0.00000000 z =   0.00000000
11268
11269 moments of inertia (a.u.)
11270 ------------------
11271           0.000000000000           0.000000000000           0.000000000000
11272           0.000000000000           0.000000000000           0.000000000000
11273           0.000000000000           0.000000000000           0.000000000000
11274
11275     Multipole analysis of the density
11276     ---------------------------------
11277
11278     L   x y z        total         alpha         beta         nuclear
11279     -   - - -        -----         -----         ----         -------
11280     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
11281
11282     1   1 0 0      0.000000      0.000000      0.000000      0.000000
11283     1   0 1 0      0.000000      0.000000      0.000000      0.000000
11284     1   0 0 1      0.000000      0.000000      0.000000      0.000000
11285
11286     2   2 0 0     -3.158953     -1.579477     -1.579477      0.000000
11287     2   1 1 0      0.000000      0.000000      0.000000      0.000000
11288     2   1 0 1      0.000000      0.000000      0.000000      0.000000
11289     2   0 2 0     -3.158948     -1.579474     -1.579474      0.000000
11290     2   0 1 1      0.000000      0.000000      0.000000      0.000000
11291     2   0 0 2     -3.158959     -1.579480     -1.579480      0.000000
11292
11293                                NWChem TDDFT Module
11294                                -------------------
11295
11296
11297            General Information
11298            -------------------
11299           No. of orbitals :    30
11300            Alpha orbitals :    15
11301             Beta orbitals :    15
11302        Alpha frozen cores :     0
11303         Beta frozen cores :     0
11304     Alpha frozen virtuals :     0
11305      Beta frozen virtuals :     0
11306         Spin multiplicity :     1
11307    Number of AO functions :    15
11308        Use of symmetry is : off
11309      Symmetry adaption is : on
11310         Schwarz screening : 0.10D-07
11311
11312              XC Information
11313              --------------
11314              Hartree-Fock (Exact) Exchange   1.00
11315       Lee-Yang-Parr Correlation Functional   1.00
11316
11317             TDDFT Information
11318             -----------------
11319          Calculation type : Tamm-Dancoff TDDFT
11320         Wavefunction type : Restricted singlets & triplets
11321          No. of electrons :    10
11322           Alpha electrons :     5
11323            Beta electrons :     5
11324              No. of roots :     1
11325          Max subspacesize :  4200
11326            Max iterations :   100
11327               Target root :     1
11328           Target symmetry : none
11329      Symmetry restriction : off
11330                 Algorithm : Optimal
11331        Davidson threshold : 0.10D-03
11332
11333            Memory Information
11334            ------------------
11335          Available GA space size is          26214175 doubles
11336          Available MA space size is          26213013 doubles
11337          Length of a trial vector is           50
11338          Algorithm : Incore multiple tensor contraction
11339          Estimated peak GA usage is            632525 doubles
11340          Estimated peak MA usage is               600 doubles
11341
11342    1 smallest eigenvalue differences (eV)
11343--------------------------------------------------------
11344  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
11345--------------------------------------------------------
11346    1    1    5    6 b3g      -0.890     1.043    52.616
11347--------------------------------------------------------
11348
11349  Entering Davidson iterations
11350  Restricted singlet excited states
11351
11352  Iter   NTrls   NConv    DeltaV     DeltaE      Time
11353  ----  ------  ------  ---------  ---------  ---------
11354    1      1       0     0.15E-01   0.10+100        0.1
11355    2      2       0     0.46E-01   0.10E-02        0.1
11356    3      3       0     0.25E-01   0.81E-02        0.1
11357    4      4       1     0.84E-08   0.19E-04        0.1
11358  ----  ------  ------  ---------  ---------  ---------
11359  Convergence criterion met
11360
11361  Ground state ag       -128.890193806883 a.u.
11362
11363  ----------------------------------------------------------------------------
11364  Root   1 singlet b3g            1.319045438 a.u.               35.8931 eV
11365  ----------------------------------------------------------------------------
11366     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
11367     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
11368     Transition Moments   YY  0.00000  YZ -0.00031  ZZ  0.00000
11369     Dipole Oscillator Strength                         0.00000
11370
11371     Occ.    3  b1u ---  Virt.    8  b2u   -0.70674
11372     Occ.    5  b2u ---  Virt.    6  b1u    0.70748
11373
11374              Target root =      1
11375          Target symmetry = none
11376      Ground state energy =   -128.890193806883
11377        Excitation energy =      1.319045438466
11378     Excited state energy =   -127.571148368417
11379
11380
11381    1 smallest eigenvalue differences (eV)
11382--------------------------------------------------------
11383  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
11384--------------------------------------------------------
11385    1    1    5    6 b3g      -0.890     1.043    52.616
11386--------------------------------------------------------
11387
11388  Entering Davidson iterations
11389  Restricted triplet excited states
11390
11391  Iter   NTrls   NConv    DeltaV     DeltaE      Time
11392  ----  ------  ------  ---------  ---------  ---------
11393    1      1       0     0.25E-01   0.10+100        0.1
11394    2      2       0     0.15E+00   0.15E-01        0.1
11395    3      3       0     0.31E-01   0.64E-02        0.1
11396    4      4       1     0.87E-09   0.31E-04        0.1
11397  ----  ------  ------  ---------  ---------  ---------
11398  Convergence criterion met
11399
11400  Ground state ag       -128.890193806883 a.u.
11401
11402  ----------------------------------------------------------------------------
11403  Root   1 triplet b3g            1.275307036 a.u.               34.7029 eV
11404  ----------------------------------------------------------------------------
11405     Transition Moments                    Spin forbidden
11406     Oscillator Strength                   Spin forbidden
11407
11408     Occ.    3  b1u ---  Virt.    8  b2u   -0.70694
11409     Occ.    5  b2u ---  Virt.    6  b1u   -0.70725
11410
11411              Target root =      1
11412          Target symmetry = none
11413      Ground state energy =   -128.890193806883
11414        Excitation energy =      1.275307035539
11415     Excited state energy =   -127.614886771344
11416
11417
11418 Task  times  cpu:        1.4s     wall:        1.4s
11419
11420
11421                                NWChem Input Module
11422                                -------------------
11423
11424
11425  xc_inp: hfexch multiplicative factor not found.
11426
11427                                 NWChem DFT Module
11428                                 -----------------
11429
11430
11431
11432
11433 Summary of "ao basis" -> "ao basis" (cartesian)
11434 ------------------------------------------------------------------------------
11435       Tag                 Description            Shells   Functions and Types
11436 ---------------- ------------------------------  ------  ---------------------
11437 Ne                      user specified              6       15   3s2p1d
11438
11439
11440      Symmetry analysis of basis
11441      --------------------------
11442
11443        ag          6
11444        au          0
11445        b1g         1
11446        b1u         2
11447        b2g         1
11448        b2u         2
11449        b3g         1
11450        b3u         2
11451
11452  Caching 1-el integrals
11453
11454            General Information
11455            -------------------
11456          SCF calculation type: DFT
11457          Wavefunction type:  closed shell.
11458          No. of atoms     :     5
11459          No. of electrons :    10
11460           Alpha electrons :     5
11461            Beta electrons :     5
11462          Charge           :     0
11463          Spin multiplicity:     1
11464          Use of symmetry is: off; symmetry adaption is: on
11465          Maximum number of iterations:  30
11466          AO basis - number of functions:    15
11467                     number of shells:     6
11468          Convergence on energy requested: 1.00D-06
11469          Convergence on density requested: 1.00D-05
11470          Convergence on gradient requested: 5.00D-04
11471
11472              XC Information
11473              --------------
11474                     Hartree-Fock (Exact) Exchange  1.000
11475                Perdew 1981 Correlation Functional  1.000 local
11476
11477             Grid Information
11478             ----------------
11479          Grid used for XC integration:  medium
11480          Radial quadrature: Mura-Knowles
11481          Angular quadrature: Lebedev.
11482          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
11483          ---              ---------- --------- --------- ---------
11484          bq                  0.00        0           0.0         0
11485          Ne                  0.50       49           3.0       434
11486          Grid pruning is: on
11487          Number of quadrature shells:    49
11488          Spatial weights used:  Erf1
11489
11490          Convergence Information
11491          -----------------------
11492          Convergence aids based upon iterative change in
11493          total energy or number of iterations.
11494          Levelshifting, if invoked, occurs when the
11495          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
11496          DIIS, if invoked, will attempt to extrapolate
11497          using up to (NFOCK): 10 stored Fock matrices.
11498
11499                    Damping( 0%)  Levelshifting(0.5)       DIIS
11500                  --------------- ------------------- ---------------
11501          dE  on:    start            ASAP                start
11502          dE off:    2 iters         30 iters            30 iters
11503
11504
11505      Screening Tolerance Information
11506      -------------------------------
11507          Density screening/tol_rho: 1.00D-10
11508          AO Gaussian exp screening on grid/accAOfunc:  14
11509          CD Gaussian exp screening on grid/accCDfunc:  20
11510          XC Gaussian exp screening on grid/accXCfunc:  20
11511          Schwarz screening/accCoul: 1.00D-08
11512
11513
11514      Superposition of Atomic Density Guess
11515      -------------------------------------
11516
11517 Sum of atomic energies:        -128.50462544
11518
11519      Non-variational initial energy
11520      ------------------------------
11521
11522 Total energy =    -128.504625
11523 1-e energy   =    -182.542959
11524 2-e energy   =      54.038334
11525 HOMO         =      -0.852608
11526 LUMO         =       1.078252
11527
11528
11529      Symmetry analysis of molecular orbitals - initial
11530      -------------------------------------------------
11531
11532  Numbering of irreducible representations:
11533
11534     1 ag          2 au          3 b1g         4 b1u         5 b2g
11535     6 b2u         7 b3g         8 b3u
11536
11537  Orbital symmetries:
11538
11539     1 ag          2 ag          3 b1u         4 b3u         5 b2u
11540     6 b1u         7 b3u         8 b2u         9 ag         10 ag
11541    11 b2g        12 b3g        13 b1g        14 ag         15 ag
11542
11543   Time after variat. SCF:     32.5
11544   Time prior to 1st pass:     32.5
11545
11546 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
11547 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
11548 Max. records in memory =      9        Max. recs in file   = *********
11549
11550
11551           Memory utilization after 1st SCF pass:
11552           Heap Space remaining (MW):       13.00            12995161
11553          Stack Space remaining (MW):       13.11            13106992
11554
11555   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
11556 ---------------- ----- ----------------- --------- --------- ---------  ------
11557 d= 0,ls=0.0,diis     1   -129.2454247589 -1.29D+02  3.24D-03  6.45D-03    32.6
11558 d= 0,ls=0.0,diis     2   -129.2458097527 -3.85D-04  9.20D-04  1.52D-03    32.6
11559 d= 0,ls=0.0,diis     3   -129.2459101121 -1.00D-04  4.17D-05  1.29D-06    32.7
11560 d= 0,ls=0.0,diis     4   -129.2459101639 -5.17D-08  1.46D-06  4.17D-09    32.7
11561
11562
11563         Total DFT energy =     -129.245910163854
11564      One electron energy =     -182.742374318562
11565           Coulomb energy =       66.333322168992
11566    Exchange-Corr. energy =      -12.836858014285
11567 Nuclear repulsion energy =        0.000000000000
11568
11569 Numeric. integr. density =        9.999999403573
11570
11571     Total iterative time =      0.2s
11572
11573
11574
11575                  Occupations of the irreducible representations
11576                  ----------------------------------------------
11577
11578                     irrep           alpha         beta
11579                     --------     --------     --------
11580                     ag                2.0          2.0
11581                     au                0.0          0.0
11582                     b1g               0.0          0.0
11583                     b1u               1.0          1.0
11584                     b2g               0.0          0.0
11585                     b2u               1.0          1.0
11586                     b3g               0.0          0.0
11587                     b3u               1.0          1.0
11588
11589
11590                       DFT Final Molecular Orbital Analysis
11591                       ------------------------------------
11592
11593 Vector    1  Occ=2.000000D+00  E=-3.281833D+01  Symmetry=ag
11594              MO Center= -1.5D-19,  9.8D-14, -2.2D-19, r^2= 9.5D-03
11595   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11596  ----- ------------  ---------------      ----- ------------  ---------------
11597     1      1.000428  5 Ne s
11598
11599 Vector    2  Occ=2.000000D+00  E=-1.992210D+00  Symmetry=ag
11600              MO Center=  5.6D-17,  6.0D-11,  1.9D-17, r^2= 2.7D-01
11601   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11602  ----- ------------  ---------------      ----- ------------  ---------------
11603     2      0.581633  5 Ne s                  3      0.487976  5 Ne s
11604     1     -0.257331  5 Ne s
11605
11606 Vector    3  Occ=2.000000D+00  E=-9.117244D-01  Symmetry=b1u
11607              MO Center= -1.4D-35,  9.0D-34, -2.2D-17, r^2= 3.5D-01
11608   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11609  ----- ------------  ---------------      ----- ------------  ---------------
11610     6      0.810542  5 Ne pz                 9      0.321873  5 Ne pz
11611
11612 Vector    4  Occ=2.000000D+00  E=-9.117229D-01  Symmetry=b3u
11613              MO Center= -5.9D-17, -1.6D-32, -3.8D-35, r^2= 3.5D-01
11614   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11615  ----- ------------  ---------------      ----- ------------  ---------------
11616     4      0.810544  5 Ne px                 7      0.321871  5 Ne px
11617
11618 Vector    5  Occ=2.000000D+00  E=-9.117215D-01  Symmetry=b2u
11619              MO Center= -1.8D-26, -6.8D-11,  2.9D-27, r^2= 3.5D-01
11620   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11621  ----- ------------  ---------------      ----- ------------  ---------------
11622     5      0.810545  5 Ne py                 8      0.321869  5 Ne py
11623
11624 Vector    6  Occ=0.000000D+00  E= 1.031453D+00  Symmetry=b1u
11625              MO Center= -6.8D-18, -1.1D-10, -9.6D-17, r^2= 1.1D+00
11626   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11627  ----- ------------  ---------------      ----- ------------  ---------------
11628     9      1.078466  5 Ne pz                 6     -0.780841  5 Ne pz
11629
11630 Vector    7  Occ=0.000000D+00  E= 1.031460D+00  Symmetry=b3u
11631              MO Center=  3.1D-16, -1.1D-10,  1.7D-17, r^2= 1.1D+00
11632   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11633  ----- ------------  ---------------      ----- ------------  ---------------
11634     7      1.078467  5 Ne px                 4     -0.780839  5 Ne px
11635
11636 Vector    8  Occ=0.000000D+00  E= 1.031467D+00  Symmetry=b2u
11637              MO Center= -2.2D-22,  7.0D-12, -1.4D-22, r^2= 1.1D+00
11638   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11639  ----- ------------  ---------------      ----- ------------  ---------------
11640     8      1.078467  5 Ne py                 5     -0.780837  5 Ne py
11641
11642 Vector    9  Occ=0.000000D+00  E= 1.287277D+00  Symmetry=ag
11643              MO Center= -2.8D-16, -1.7D-26,  8.9D-17, r^2= 9.4D-01
11644   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11645  ----- ------------  ---------------      ----- ------------  ---------------
11646     3      2.680180  5 Ne s                  2     -1.464405  5 Ne s
11647    10     -0.574809  5 Ne dxx               13     -0.574810  5 Ne dyy
11648    15     -0.574808  5 Ne dzz
11649
11650 Vector   10  Occ=0.000000D+00  E= 2.969846D+00  Symmetry=ag
11651              MO Center= -2.1D-17, -6.6D-27,  3.1D-18, r^2= 4.1D-01
11652   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11653  ----- ------------  ---------------      ----- ------------  ---------------
11654    15      0.965927  5 Ne dzz               10     -0.707106  5 Ne dxx
11655    13     -0.258817  5 Ne dyy
11656
11657 Vector   11  Occ=0.000000D+00  E= 2.969846D+00  Symmetry=b2g
11658              MO Center=  6.8D-18,  9.5D-28, -1.7D-17, r^2= 4.1D-01
11659   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11660  ----- ------------  ---------------      ----- ------------  ---------------
11661    12      1.732051  5 Ne dxz
11662
11663 Vector   12  Occ=0.000000D+00  E= 2.969848D+00  Symmetry=b3g
11664              MO Center= -2.3D-21,  1.1D-10, -2.6D-20, r^2= 4.1D-01
11665   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11666  ----- ------------  ---------------      ----- ------------  ---------------
11667    14      1.732051  5 Ne dyz
11668
11669 Vector   13  Occ=0.000000D+00  E= 2.969850D+00  Symmetry=b1g
11670              MO Center= -7.2D-19,  1.1D-10,  5.0D-21, r^2= 4.1D-01
11671   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11672  ----- ------------  ---------------      ----- ------------  ---------------
11673    11      1.732051  5 Ne dxy
11674
11675 Vector   14  Occ=0.000000D+00  E= 2.969850D+00  Symmetry=ag
11676              MO Center= -5.6D-18, -5.4D-26,  1.3D-18, r^2= 4.1D-01
11677   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11678  ----- ------------  ---------------      ----- ------------  ---------------
11679    13      0.965925  5 Ne dyy               10     -0.707107  5 Ne dxx
11680    15     -0.258821  5 Ne dzz
11681
11682 Vector   15  Occ=0.000000D+00  E= 5.290425D+00  Symmetry=ag
11683              MO Center=  3.9D-18,  1.7D-27,  5.6D-18, r^2= 5.4D-01
11684   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
11685  ----- ------------  ---------------      ----- ------------  ---------------
11686     3      2.598868  5 Ne s                 10     -1.404996  5 Ne dxx
11687    13     -1.404996  5 Ne dyy               15     -1.404995  5 Ne dzz
11688     1     -0.438168  5 Ne s                  2      0.424305  5 Ne s
11689
11690
11691 center of mass
11692 --------------
11693 x =   0.00000000 y =   0.00000000 z =   0.00000000
11694
11695 moments of inertia (a.u.)
11696 ------------------
11697           0.000000000000           0.000000000000           0.000000000000
11698           0.000000000000           0.000000000000           0.000000000000
11699           0.000000000000           0.000000000000           0.000000000000
11700
11701     Multipole analysis of the density
11702     ---------------------------------
11703
11704     L   x y z        total         alpha         beta         nuclear
11705     -   - - -        -----         -----         ----         -------
11706     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
11707
11708     1   1 0 0      0.000000      0.000000      0.000000      0.000000
11709     1   0 1 0      0.000000      0.000000      0.000000      0.000000
11710     1   0 0 1      0.000000      0.000000      0.000000      0.000000
11711
11712     2   2 0 0     -3.141907     -1.570954     -1.570954      0.000000
11713     2   1 1 0      0.000000      0.000000      0.000000      0.000000
11714     2   1 0 1      0.000000      0.000000      0.000000      0.000000
11715     2   0 2 0     -3.141902     -1.570951     -1.570951      0.000000
11716     2   0 1 1      0.000000      0.000000      0.000000      0.000000
11717     2   0 0 2     -3.141913     -1.570956     -1.570956      0.000000
11718
11719                                NWChem TDDFT Module
11720                                -------------------
11721
11722
11723            General Information
11724            -------------------
11725           No. of orbitals :    30
11726            Alpha orbitals :    15
11727             Beta orbitals :    15
11728        Alpha frozen cores :     0
11729         Beta frozen cores :     0
11730     Alpha frozen virtuals :     0
11731      Beta frozen virtuals :     0
11732         Spin multiplicity :     1
11733    Number of AO functions :    15
11734        Use of symmetry is : off
11735      Symmetry adaption is : on
11736         Schwarz screening : 0.10D-07
11737
11738              XC Information
11739              --------------
11740              Hartree-Fock (Exact) Exchange   1.00
11741         Perdew 1981 Correlation Functional   1.00 local
11742
11743             TDDFT Information
11744             -----------------
11745          Calculation type : Tamm-Dancoff TDDFT
11746         Wavefunction type : Restricted singlets & triplets
11747          No. of electrons :    10
11748           Alpha electrons :     5
11749            Beta electrons :     5
11750              No. of roots :     1
11751          Max subspacesize :  4200
11752            Max iterations :   100
11753               Target root :     1
11754           Target symmetry : none
11755      Symmetry restriction : off
11756                 Algorithm : Optimal
11757        Davidson threshold : 0.10D-03
11758
11759            Memory Information
11760            ------------------
11761          Available GA space size is          26214175 doubles
11762          Available MA space size is          26213013 doubles
11763          Length of a trial vector is           50
11764          Algorithm : Incore multiple tensor contraction
11765          Estimated peak GA usage is            632525 doubles
11766          Estimated peak MA usage is               600 doubles
11767
11768    1 smallest eigenvalue differences (eV)
11769--------------------------------------------------------
11770  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
11771--------------------------------------------------------
11772    1    1    5    6 b3g      -0.912     1.031    52.876
11773--------------------------------------------------------
11774
11775  Entering Davidson iterations
11776  Restricted singlet excited states
11777
11778  Iter   NTrls   NConv    DeltaV     DeltaE      Time
11779  ----  ------  ------  ---------  ---------  ---------
11780    1      1       0     0.13E-01   0.10+100        0.1
11781    2      2       0     0.17E-01   0.24E-03        0.1
11782    3      3       0     0.44E-01   0.51E-02        0.1
11783    4      4       1     0.78E-09   0.59E-04        0.1
11784  ----  ------  ------  ---------  ---------  ---------
11785  Convergence criterion met
11786
11787  Ground state ag       -129.245910163854 a.u.
11788
11789  ----------------------------------------------------------------------------
11790  Root   1 singlet b3g            1.329216402 a.u.               36.1698 eV
11791  ----------------------------------------------------------------------------
11792     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
11793     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
11794     Transition Moments   YY  0.00000  YZ  0.00051  ZZ  0.00000
11795     Dipole Oscillator Strength                         0.00000
11796
11797     Occ.    3  b1u ---  Virt.    8  b2u    0.70649
11798     Occ.    5  b2u ---  Virt.    6  b1u   -0.70773
11799
11800              Target root =      1
11801          Target symmetry = none
11802      Ground state energy =   -129.245910163854
11803        Excitation energy =      1.329216401967
11804     Excited state energy =   -127.916693761887
11805
11806
11807    1 smallest eigenvalue differences (eV)
11808--------------------------------------------------------
11809  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
11810--------------------------------------------------------
11811    1    1    5    6 b3g      -0.912     1.031    52.876
11812--------------------------------------------------------
11813
11814  Entering Davidson iterations
11815  Restricted triplet excited states
11816
11817  Iter   NTrls   NConv    DeltaV     DeltaE      Time
11818  ----  ------  ------  ---------  ---------  ---------
11819    1      1       0     0.24E-01   0.10+100        0.1
11820    2      2       0     0.16E+00   0.14E-01        0.1
11821    3      3       0     0.32E-01   0.67E-02        0.1
11822    4      4       1     0.53E-09   0.35E-04        0.1
11823  ----  ------  ------  ---------  ---------  ---------
11824  Convergence criterion met
11825
11826  Ground state ag       -129.245910163854 a.u.
11827
11828  ----------------------------------------------------------------------------
11829  Root   1 triplet b3g            1.288513037 a.u.               35.0622 eV
11830  ----------------------------------------------------------------------------
11831     Transition Moments                    Spin forbidden
11832     Oscillator Strength                   Spin forbidden
11833
11834     Occ.    3  b1u ---  Virt.    8  b2u   -0.70693
11835     Occ.    5  b2u ---  Virt.    6  b1u   -0.70727
11836
11837              Target root =      1
11838          Target symmetry = none
11839      Ground state energy =   -129.245910163854
11840        Excitation energy =      1.288513037494
11841     Excited state energy =   -127.957397126360
11842
11843
11844 Task  times  cpu:        1.0s     wall:        1.1s
11845
11846
11847                                NWChem Input Module
11848                                -------------------
11849
11850
11851  xc_inp: hfexch multiplicative factor not found.
11852  perdew86 is a nonlocal functional; adding perdew81 local functional.
11853
11854                                 NWChem DFT Module
11855                                 -----------------
11856
11857
11858
11859
11860 Summary of "ao basis" -> "ao basis" (cartesian)
11861 ------------------------------------------------------------------------------
11862       Tag                 Description            Shells   Functions and Types
11863 ---------------- ------------------------------  ------  ---------------------
11864 Ne                      user specified              6       15   3s2p1d
11865
11866
11867      Symmetry analysis of basis
11868      --------------------------
11869
11870        ag          6
11871        au          0
11872        b1g         1
11873        b1u         2
11874        b2g         1
11875        b2u         2
11876        b3g         1
11877        b3u         2
11878
11879  Caching 1-el integrals
11880
11881            General Information
11882            -------------------
11883          SCF calculation type: DFT
11884          Wavefunction type:  closed shell.
11885          No. of atoms     :     5
11886          No. of electrons :    10
11887           Alpha electrons :     5
11888            Beta electrons :     5
11889          Charge           :     0
11890          Spin multiplicity:     1
11891          Use of symmetry is: off; symmetry adaption is: on
11892          Maximum number of iterations:  30
11893          AO basis - number of functions:    15
11894                     number of shells:     6
11895          Convergence on energy requested: 1.00D-06
11896          Convergence on density requested: 1.00D-05
11897          Convergence on gradient requested: 5.00D-04
11898
11899              XC Information
11900              --------------
11901                     Hartree-Fock (Exact) Exchange  1.000
11902                Perdew 1981 Correlation Functional  1.000 local
11903                Perdew 1986 Correlation Functional  1.000 non-local
11904
11905             Grid Information
11906             ----------------
11907          Grid used for XC integration:  medium
11908          Radial quadrature: Mura-Knowles
11909          Angular quadrature: Lebedev.
11910          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
11911          ---              ---------- --------- --------- ---------
11912          bq                  0.00        0           0.0         0
11913          Ne                  0.50       49           3.0       434
11914          Grid pruning is: on
11915          Number of quadrature shells:    49
11916          Spatial weights used:  Erf1
11917
11918          Convergence Information
11919          -----------------------
11920          Convergence aids based upon iterative change in
11921          total energy or number of iterations.
11922          Levelshifting, if invoked, occurs when the
11923          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
11924          DIIS, if invoked, will attempt to extrapolate
11925          using up to (NFOCK): 10 stored Fock matrices.
11926
11927                    Damping( 0%)  Levelshifting(0.5)       DIIS
11928                  --------------- ------------------- ---------------
11929          dE  on:    start            ASAP                start
11930          dE off:    2 iters         30 iters            30 iters
11931
11932
11933      Screening Tolerance Information
11934      -------------------------------
11935          Density screening/tol_rho: 1.00D-10
11936          AO Gaussian exp screening on grid/accAOfunc:  14
11937          CD Gaussian exp screening on grid/accCDfunc:  20
11938          XC Gaussian exp screening on grid/accXCfunc:  20
11939          Schwarz screening/accCoul: 1.00D-08
11940
11941
11942      Superposition of Atomic Density Guess
11943      -------------------------------------
11944
11945 Sum of atomic energies:        -128.50462544
11946
11947      Non-variational initial energy
11948      ------------------------------
11949
11950 Total energy =    -128.504625
11951 1-e energy   =    -182.542959
11952 2-e energy   =      54.038334
11953 HOMO         =      -0.852608
11954 LUMO         =       1.078252
11955
11956
11957      Symmetry analysis of molecular orbitals - initial
11958      -------------------------------------------------
11959
11960  Numbering of irreducible representations:
11961
11962     1 ag          2 au          3 b1g         4 b1u         5 b2g
11963     6 b2u         7 b3g         8 b3u
11964
11965  Orbital symmetries:
11966
11967     1 ag          2 ag          3 b1u         4 b3u         5 b2u
11968     6 b1u         7 b3u         8 b2u         9 ag         10 ag
11969    11 b2g        12 b3g        13 b1g        14 ag         15 ag
11970
11971   Time after variat. SCF:     33.6
11972   Time prior to 1st pass:     33.6
11973
11974 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
11975 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
11976 Max. records in memory =      9        Max. recs in file   = *********
11977
11978
11979           Memory utilization after 1st SCF pass:
11980           Heap Space remaining (MW):       13.00            12995161
11981          Stack Space remaining (MW):       13.11            13106992
11982
11983   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
11984 ---------------- ----- ----------------- --------- --------- ---------  ------
11985 d= 0,ls=0.0,diis     1   -128.8924526088 -1.29D+02  2.11D-03  2.39D-03    33.7
11986 d= 0,ls=0.0,diis     2   -128.8925846741 -1.32D-04  4.82D-04  3.51D-04    33.7
11987 d= 0,ls=0.0,diis     3   -128.8926059740 -2.13D-05  8.07D-05  5.67D-06    33.8
11988 d= 0,ls=0.0,diis     4   -128.8926064189 -4.45D-07  1.14D-06  3.53D-09    33.8
11989
11990
11991         Total DFT energy =     -128.892606418864
11992      One electron energy =     -182.646997925410
11993           Coulomb energy =       66.223128041391
11994    Exchange-Corr. energy =      -12.468736534845
11995 Nuclear repulsion energy =        0.000000000000
11996
11997 Numeric. integr. density =        9.999999393596
11998
11999     Total iterative time =      0.3s
12000
12001
12002
12003                  Occupations of the irreducible representations
12004                  ----------------------------------------------
12005
12006                     irrep           alpha         beta
12007                     --------     --------     --------
12008                     ag                2.0          2.0
12009                     au                0.0          0.0
12010                     b1g               0.0          0.0
12011                     b1u               1.0          1.0
12012                     b2g               0.0          0.0
12013                     b2u               1.0          1.0
12014                     b3g               0.0          0.0
12015                     b3u               1.0          1.0
12016
12017
12018                       DFT Final Molecular Orbital Analysis
12019                       ------------------------------------
12020
12021 Vector    1  Occ=2.000000D+00  E=-3.276900D+01  Symmetry=ag
12022              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.5D-03
12023   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12024  ----- ------------  ---------------      ----- ------------  ---------------
12025     1      1.000423  5 Ne s
12026
12027 Vector    2  Occ=2.000000D+00  E=-1.980521D+00  Symmetry=ag
12028              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 2.7D-01
12029   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12030  ----- ------------  ---------------      ----- ------------  ---------------
12031     2      0.580485  5 Ne s                  3      0.487074  5 Ne s
12032     1     -0.256979  5 Ne s
12033
12034 Vector    3  Occ=2.000000D+00  E=-8.962529D-01  Symmetry=b1u
12035              MO Center= -5.0D-19, -3.7D-11,  3.3D-18, r^2= 3.5D-01
12036   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12037  ----- ------------  ---------------      ----- ------------  ---------------
12038     6      0.808565  5 Ne pz                 9      0.324599  5 Ne pz
12039
12040 Vector    4  Occ=2.000000D+00  E=-8.962515D-01  Symmetry=b3u
12041              MO Center= -1.3D-28,  1.3D-29, -2.0D-29, r^2= 3.5D-01
12042   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12043  ----- ------------  ---------------      ----- ------------  ---------------
12044     4      0.808567  5 Ne px                 7      0.324597  5 Ne px
12045
12046 Vector    5  Occ=2.000000D+00  E=-8.962500D-01  Symmetry=b2u
12047              MO Center=  6.1D-18,  4.2D-11,  6.0D-18, r^2= 3.5D-01
12048   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12049  ----- ------------  ---------------      ----- ------------  ---------------
12050     5      0.808569  5 Ne py                 8      0.324594  5 Ne py
12051
12052 Vector    6  Occ=0.000000D+00  E= 1.050365D+00  Symmetry=b1u
12053              MO Center=  1.6D-34,  1.2D-26, -5.9D-28, r^2= 1.1D+00
12054   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12055  ----- ------------  ---------------      ----- ------------  ---------------
12056     9      1.077649  5 Ne pz                 6     -0.782888  5 Ne pz
12057
12058 Vector    7  Occ=0.000000D+00  E= 1.050372D+00  Symmetry=b3u
12059              MO Center=  7.7D-17, -1.4D-10,  6.4D-18, r^2= 1.1D+00
12060   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12061  ----- ------------  ---------------      ----- ------------  ---------------
12062     7      1.077649  5 Ne px                 4     -0.782886  5 Ne px
12063
12064 Vector    8  Occ=0.000000D+00  E= 1.050379D+00  Symmetry=b2u
12065              MO Center= -1.5D-24, -4.1D-25,  2.7D-29, r^2= 1.1D+00
12066   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12067  ----- ------------  ---------------      ----- ------------  ---------------
12068     8      1.077650  5 Ne py                 5     -0.782884  5 Ne py
12069
12070 Vector    9  Occ=0.000000D+00  E= 1.300450D+00  Symmetry=ag
12071              MO Center= -7.3D-17, -2.9D-10,  2.7D-19, r^2= 9.4D-01
12072   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12073  ----- ------------  ---------------      ----- ------------  ---------------
12074     3      2.679469  5 Ne s                  2     -1.464785  5 Ne s
12075    10     -0.574570  5 Ne dxx               13     -0.574571  5 Ne dyy
12076    15     -0.574569  5 Ne dzz
12077
12078 Vector   10  Occ=0.000000D+00  E= 2.977245D+00  Symmetry=ag
12079              MO Center= -2.2D-18,  1.6D-11, -3.7D-18, r^2= 4.1D-01
12080   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12081  ----- ------------  ---------------      ----- ------------  ---------------
12082    15      0.965927  5 Ne dzz               10     -0.707107  5 Ne dxx
12083    13     -0.258816  5 Ne dyy
12084
12085 Vector   11  Occ=0.000000D+00  E= 2.977245D+00  Symmetry=b2g
12086              MO Center=  4.9D-19,  6.9D-28, -6.4D-18, r^2= 4.1D-01
12087   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12088  ----- ------------  ---------------      ----- ------------  ---------------
12089    12      1.732051  5 Ne dxz
12090
12091 Vector   12  Occ=0.000000D+00  E= 2.977247D+00  Symmetry=b3g
12092              MO Center=  1.0D-20,  3.7D-11, -6.0D-18, r^2= 4.1D-01
12093   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12094  ----- ------------  ---------------      ----- ------------  ---------------
12095    14      1.732051  5 Ne dyz
12096
12097 Vector   13  Occ=0.000000D+00  E= 2.977249D+00  Symmetry=b1g
12098              MO Center= -6.1D-18,  1.4D-10,  1.4D-20, r^2= 4.1D-01
12099   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12100  ----- ------------  ---------------      ----- ------------  ---------------
12101    11      1.732051  5 Ne dxy
12102
12103 Vector   14  Occ=0.000000D+00  E= 2.977249D+00  Symmetry=ag
12104              MO Center=  1.4D-19,  2.3D-10,  1.4D-19, r^2= 4.1D-01
12105   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12106  ----- ------------  ---------------      ----- ------------  ---------------
12107    13      0.965925  5 Ne dyy               10     -0.707107  5 Ne dxx
12108    15     -0.258822  5 Ne dzz
12109
12110 Vector   15  Occ=0.000000D+00  E= 5.305813D+00  Symmetry=ag
12111              MO Center= -1.7D-18,  5.8D-12, -2.3D-20, r^2= 5.4D-01
12112   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12113  ----- ------------  ---------------      ----- ------------  ---------------
12114     3      2.599770  5 Ne s                 10     -1.405085  5 Ne dxx
12115    13     -1.405086  5 Ne dyy               15     -1.405085  5 Ne dzz
12116     1     -0.438391  5 Ne s                  2      0.424566  5 Ne s
12117
12118
12119 center of mass
12120 --------------
12121 x =   0.00000000 y =   0.00000000 z =   0.00000000
12122
12123 moments of inertia (a.u.)
12124 ------------------
12125           0.000000000000           0.000000000000           0.000000000000
12126           0.000000000000           0.000000000000           0.000000000000
12127           0.000000000000           0.000000000000           0.000000000000
12128
12129     Multipole analysis of the density
12130     ---------------------------------
12131
12132     L   x y z        total         alpha         beta         nuclear
12133     -   - - -        -----         -----         ----         -------
12134     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
12135
12136     1   1 0 0      0.000000      0.000000      0.000000      0.000000
12137     1   0 1 0      0.000000      0.000000      0.000000      0.000000
12138     1   0 0 1      0.000000      0.000000      0.000000      0.000000
12139
12140     2   2 0 0     -3.157619     -1.578809     -1.578809      0.000000
12141     2   1 1 0      0.000000      0.000000      0.000000      0.000000
12142     2   1 0 1      0.000000      0.000000      0.000000      0.000000
12143     2   0 2 0     -3.157613     -1.578807     -1.578807      0.000000
12144     2   0 1 1      0.000000      0.000000      0.000000      0.000000
12145     2   0 0 2     -3.157624     -1.578812     -1.578812      0.000000
12146
12147                                NWChem TDDFT Module
12148                                -------------------
12149
12150
12151            General Information
12152            -------------------
12153           No. of orbitals :    30
12154            Alpha orbitals :    15
12155             Beta orbitals :    15
12156        Alpha frozen cores :     0
12157         Beta frozen cores :     0
12158     Alpha frozen virtuals :     0
12159      Beta frozen virtuals :     0
12160         Spin multiplicity :     1
12161    Number of AO functions :    15
12162        Use of symmetry is : off
12163      Symmetry adaption is : on
12164         Schwarz screening : 0.10D-07
12165
12166              XC Information
12167              --------------
12168              Hartree-Fock (Exact) Exchange   1.00
12169         Perdew 1981 Correlation Functional   1.00 local
12170         Perdew 1986 Correlation Functional   1.00 non-local
12171
12172             TDDFT Information
12173             -----------------
12174          Calculation type : Tamm-Dancoff TDDFT
12175         Wavefunction type : Restricted singlets & triplets
12176          No. of electrons :    10
12177           Alpha electrons :     5
12178            Beta electrons :     5
12179              No. of roots :     1
12180          Max subspacesize :  4200
12181            Max iterations :   100
12182               Target root :     1
12183           Target symmetry : none
12184      Symmetry restriction : off
12185                 Algorithm : Optimal
12186        Davidson threshold : 0.10D-03
12187
12188            Memory Information
12189            ------------------
12190          Available GA space size is          26214175 doubles
12191          Available MA space size is          26213013 doubles
12192          Length of a trial vector is           50
12193          Algorithm : Incore multiple tensor contraction
12194          Estimated peak GA usage is            632525 doubles
12195          Estimated peak MA usage is               600 doubles
12196
12197    1 smallest eigenvalue differences (eV)
12198--------------------------------------------------------
12199  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
12200--------------------------------------------------------
12201    1    1    5    6 b3g      -0.896     1.050    52.970
12202--------------------------------------------------------
12203
12204  Entering Davidson iterations
12205  Restricted singlet excited states
12206
12207  Iter   NTrls   NConv    DeltaV     DeltaE      Time
12208  ----  ------  ------  ---------  ---------  ---------
12209    1      1       0     0.13E-01   0.10+100        0.1
12210    2      2       0     0.16E-01   0.23E-03        0.1
12211    3      3       0     0.42E-01   0.50E-02        0.1
12212    4      4       1     0.20E-08   0.52E-04        0.1
12213  ----  ------  ------  ---------  ---------  ---------
12214  Convergence criterion met
12215
12216  Ground state ag       -128.892606418864 a.u.
12217
12218  ----------------------------------------------------------------------------
12219  Root   1 singlet b3g            1.332098927 a.u.               36.2483 eV
12220  ----------------------------------------------------------------------------
12221     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
12222     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
12223     Transition Moments   YY  0.00000  YZ  0.00053  ZZ  0.00000
12224     Dipole Oscillator Strength                         0.00000
12225
12226     Occ.    3  b1u ---  Virt.    8  b2u    0.70647
12227     Occ.    5  b2u ---  Virt.    6  b1u   -0.70775
12228
12229              Target root =      1
12230          Target symmetry = none
12231      Ground state energy =   -128.892606418864
12232        Excitation energy =      1.332098926885
12233     Excited state energy =   -127.560507491979
12234
12235
12236    1 smallest eigenvalue differences (eV)
12237--------------------------------------------------------
12238  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
12239--------------------------------------------------------
12240    1    1    5    6 b3g      -0.896     1.050    52.970
12241--------------------------------------------------------
12242
12243  Entering Davidson iterations
12244  Restricted triplet excited states
12245
12246  Iter   NTrls   NConv    DeltaV     DeltaE      Time
12247  ----  ------  ------  ---------  ---------  ---------
12248    1      1       0     0.24E-01   0.10+100        0.1
12249    2      2       0     0.16E+00   0.13E-01        0.1
12250    3      3       0     0.33E-01   0.69E-02        0.1
12251    4      4       1     0.54E-09   0.35E-04        0.1
12252  ----  ------  ------  ---------  ---------  ---------
12253  Convergence criterion met
12254
12255  Ground state ag       -128.892606418864 a.u.
12256
12257  ----------------------------------------------------------------------------
12258  Root   1 triplet b3g            1.291266354 a.u.               35.1372 eV
12259  ----------------------------------------------------------------------------
12260     Transition Moments                    Spin forbidden
12261     Oscillator Strength                   Spin forbidden
12262
12263     Occ.    3  b1u ---  Virt.    8  b2u   -0.70693
12264     Occ.    5  b2u ---  Virt.    6  b1u   -0.70727
12265
12266              Target root =      1
12267          Target symmetry = none
12268      Ground state energy =   -128.892606418864
12269        Excitation energy =      1.291266353575
12270     Excited state energy =   -127.601340065290
12271
12272
12273 Task  times  cpu:        1.4s     wall:        1.4s
12274
12275
12276                                NWChem Input Module
12277                                -------------------
12278
12279
12280  xc_inp: hfexch multiplicative factor not found.
12281  perdew91 is a nonlocal functional; adding pw91lda local functional.
12282
12283                                 NWChem DFT Module
12284                                 -----------------
12285
12286
12287
12288
12289 Summary of "ao basis" -> "ao basis" (cartesian)
12290 ------------------------------------------------------------------------------
12291       Tag                 Description            Shells   Functions and Types
12292 ---------------- ------------------------------  ------  ---------------------
12293 Ne                      user specified              6       15   3s2p1d
12294
12295
12296      Symmetry analysis of basis
12297      --------------------------
12298
12299        ag          6
12300        au          0
12301        b1g         1
12302        b1u         2
12303        b2g         1
12304        b2u         2
12305        b3g         1
12306        b3u         2
12307
12308  Caching 1-el integrals
12309
12310            General Information
12311            -------------------
12312          SCF calculation type: DFT
12313          Wavefunction type:  closed shell.
12314          No. of atoms     :     5
12315          No. of electrons :    10
12316           Alpha electrons :     5
12317            Beta electrons :     5
12318          Charge           :     0
12319          Spin multiplicity:     1
12320          Use of symmetry is: off; symmetry adaption is: on
12321          Maximum number of iterations:  30
12322          AO basis - number of functions:    15
12323                     number of shells:     6
12324          Convergence on energy requested: 1.00D-06
12325          Convergence on density requested: 1.00D-05
12326          Convergence on gradient requested: 5.00D-04
12327
12328              XC Information
12329              --------------
12330                     Hartree-Fock (Exact) Exchange  1.000
12331                Perdew 1991 Correlation Functional  1.000 non-local
12332            Perdew 1991 LDA Correlation Functional  1.000 local
12333
12334             Grid Information
12335             ----------------
12336          Grid used for XC integration:  medium
12337          Radial quadrature: Mura-Knowles
12338          Angular quadrature: Lebedev.
12339          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
12340          ---              ---------- --------- --------- ---------
12341          bq                  0.00        0           0.0         0
12342          Ne                  0.50       49           3.0       434
12343          Grid pruning is: on
12344          Number of quadrature shells:    49
12345          Spatial weights used:  Erf1
12346
12347          Convergence Information
12348          -----------------------
12349          Convergence aids based upon iterative change in
12350          total energy or number of iterations.
12351          Levelshifting, if invoked, occurs when the
12352          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
12353          DIIS, if invoked, will attempt to extrapolate
12354          using up to (NFOCK): 10 stored Fock matrices.
12355
12356                    Damping( 0%)  Levelshifting(0.5)       DIIS
12357                  --------------- ------------------- ---------------
12358          dE  on:    start            ASAP                start
12359          dE off:    2 iters         30 iters            30 iters
12360
12361
12362      Screening Tolerance Information
12363      -------------------------------
12364          Density screening/tol_rho: 1.00D-10
12365          AO Gaussian exp screening on grid/accAOfunc:  14
12366          CD Gaussian exp screening on grid/accCDfunc:  20
12367          XC Gaussian exp screening on grid/accXCfunc:  20
12368          Schwarz screening/accCoul: 1.00D-08
12369
12370
12371      Superposition of Atomic Density Guess
12372      -------------------------------------
12373
12374 Sum of atomic energies:        -128.50462544
12375
12376      Non-variational initial energy
12377      ------------------------------
12378
12379 Total energy =    -128.504625
12380 1-e energy   =    -182.542959
12381 2-e energy   =      54.038334
12382 HOMO         =      -0.852608
12383 LUMO         =       1.078252
12384
12385
12386      Symmetry analysis of molecular orbitals - initial
12387      -------------------------------------------------
12388
12389  Numbering of irreducible representations:
12390
12391     1 ag          2 au          3 b1g         4 b1u         5 b2g
12392     6 b2u         7 b3g         8 b3u
12393
12394  Orbital symmetries:
12395
12396     1 ag          2 ag          3 b1u         4 b3u         5 b2u
12397     6 b1u         7 b3u         8 b2u         9 ag         10 ag
12398    11 b2g        12 b3g        13 b1g        14 ag         15 ag
12399
12400   Time after variat. SCF:     35.0
12401   Time prior to 1st pass:     35.0
12402
12403 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
12404 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
12405 Max. records in memory =      9        Max. recs in file   = *********
12406
12407
12408           Memory utilization after 1st SCF pass:
12409           Heap Space remaining (MW):       13.00            12995161
12410          Stack Space remaining (MW):       13.11            13106992
12411
12412   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
12413 ---------------- ----- ----------------- --------- --------- ---------  ------
12414 d= 0,ls=0.0,diis     1   -128.8858421996 -1.29D+02  2.80D-03  3.69D-03    35.1
12415 d= 0,ls=0.0,diis     2   -128.8860877576 -2.46D-04  6.49D-04  7.23D-04    35.2
12416 d= 0,ls=0.0,diis     3   -128.8861318832 -4.41D-05  8.14D-05  4.24D-06    35.3
12417 d= 0,ls=0.0,diis     4   -128.8861322229 -3.40D-07  2.19D-06  3.79D-09    35.4
12418
12419
12420         Total DFT energy =     -128.886132222929
12421      One electron energy =     -182.686372478261
12422           Coulomb energy =       66.268240762330
12423    Exchange-Corr. energy =      -12.468000506999
12424 Nuclear repulsion energy =        0.000000000000
12425
12426 Numeric. integr. density =        9.999999398248
12427
12428     Total iterative time =      0.4s
12429
12430
12431
12432                  Occupations of the irreducible representations
12433                  ----------------------------------------------
12434
12435                     irrep           alpha         beta
12436                     --------     --------     --------
12437                     ag                2.0          2.0
12438                     au                0.0          0.0
12439                     b1g               0.0          0.0
12440                     b1u               1.0          1.0
12441                     b2g               0.0          0.0
12442                     b2u               1.0          1.0
12443                     b3g               0.0          0.0
12444                     b3u               1.0          1.0
12445
12446
12447                       DFT Final Molecular Orbital Analysis
12448                       ------------------------------------
12449
12450 Vector    1  Occ=2.000000D+00  E=-3.275909D+01  Symmetry=ag
12451              MO Center=  1.8D-20, -2.4D-15, -2.0D-20, r^2= 9.5D-03
12452   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12453  ----- ------------  ---------------      ----- ------------  ---------------
12454     1      1.000354  5 Ne s
12455
12456 Vector    2  Occ=2.000000D+00  E=-1.976764D+00  Symmetry=ag
12457              MO Center=  1.0D-18,  1.3D-12, -2.1D-18, r^2= 2.7D-01
12458   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12459  ----- ------------  ---------------      ----- ------------  ---------------
12460     2      0.580841  5 Ne s                  3      0.485325  5 Ne s
12461     1     -0.256918  5 Ne s
12462
12463 Vector    3  Occ=2.000000D+00  E=-8.933984D-01  Symmetry=b1u
12464              MO Center=  9.1D-37, -7.9D-35,  1.8D-18, r^2= 3.5D-01
12465   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12466  ----- ------------  ---------------      ----- ------------  ---------------
12467     6      0.809486  5 Ne pz                 9      0.323330  5 Ne pz
12468
12469 Vector    4  Occ=2.000000D+00  E=-8.933970D-01  Symmetry=b3u
12470              MO Center= -1.2D-18, -1.8D-34, -5.8D-37, r^2= 3.5D-01
12471   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12472  ----- ------------  ---------------      ----- ------------  ---------------
12473     4      0.809488  5 Ne px                 7      0.323328  5 Ne px
12474
12475 Vector    5  Occ=2.000000D+00  E=-8.933955D-01  Symmetry=b2u
12476              MO Center=  3.7D-19, -2.7D-12,  8.8D-18, r^2= 3.5D-01
12477   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12478  ----- ------------  ---------------      ----- ------------  ---------------
12479     5      0.809489  5 Ne py                 8      0.323326  5 Ne py
12480
12481 Vector    6  Occ=0.000000D+00  E= 1.056313D+00  Symmetry=b1u
12482              MO Center= -2.0D-35, -2.5D-36,  2.4D-19, r^2= 1.1D+00
12483   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12484  ----- ------------  ---------------      ----- ------------  ---------------
12485     9      1.078030  5 Ne pz                 6     -0.781936  5 Ne pz
12486
12487 Vector    7  Occ=0.000000D+00  E= 1.056320D+00  Symmetry=b3u
12488              MO Center=  8.8D-18,  6.2D-14, -3.3D-18, r^2= 1.1D+00
12489   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12490  ----- ------------  ---------------      ----- ------------  ---------------
12491     7      1.078031  5 Ne px                 4     -0.781934  5 Ne px
12492
12493 Vector    8  Occ=0.000000D+00  E= 1.056327D+00  Symmetry=b2u
12494              MO Center= -7.5D-18, -3.5D-12,  2.6D-17, r^2= 1.1D+00
12495   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12496  ----- ------------  ---------------      ----- ------------  ---------------
12497     8      1.078031  5 Ne py                 5     -0.781932  5 Ne py
12498
12499 Vector    9  Occ=0.000000D+00  E= 1.307843D+00  Symmetry=ag
12500              MO Center= -9.1D-18,  4.5D-12, -2.0D-28, r^2= 9.4D-01
12501   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12502  ----- ------------  ---------------      ----- ------------  ---------------
12503     3      2.678770  5 Ne s                  2     -1.464730  5 Ne s
12504    10     -0.574099  5 Ne dxx               13     -0.574100  5 Ne dyy
12505    15     -0.574097  5 Ne dzz
12506
12507 Vector   10  Occ=0.000000D+00  E= 2.980207D+00  Symmetry=ag
12508              MO Center= -1.0D-18, -1.4D-14, -1.7D-23, r^2= 4.1D-01
12509   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12510  ----- ------------  ---------------      ----- ------------  ---------------
12511    15      0.965927  5 Ne dzz               10     -0.707107  5 Ne dxx
12512    13     -0.258817  5 Ne dyy
12513
12514 Vector   11  Occ=0.000000D+00  E= 2.980208D+00  Symmetry=b2g
12515              MO Center=  3.1D-27,  9.0D-27,  3.3D-18, r^2= 4.1D-01
12516   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12517  ----- ------------  ---------------      ----- ------------  ---------------
12518    12      1.732051  5 Ne dxz
12519
12520 Vector   12  Occ=0.000000D+00  E= 2.980210D+00  Symmetry=b3g
12521              MO Center=  2.1D-26,  4.0D-27, -3.5D-17, r^2= 4.1D-01
12522   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12523  ----- ------------  ---------------      ----- ------------  ---------------
12524    14      1.732051  5 Ne dyz
12525
12526 Vector   13  Occ=0.000000D+00  E= 2.980211D+00  Symmetry=b1g
12527              MO Center=  7.1D-18, -6.2D-14, -1.7D-23, r^2= 4.1D-01
12528   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12529  ----- ------------  ---------------      ----- ------------  ---------------
12530    11      1.732051  5 Ne dxy
12531
12532 Vector   14  Occ=0.000000D+00  E= 2.980212D+00  Symmetry=ag
12533              MO Center=  3.4D-19, -1.9D-13, -1.1D-23, r^2= 4.1D-01
12534   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12535  ----- ------------  ---------------      ----- ------------  ---------------
12536    13      0.965925  5 Ne dyy               10     -0.707107  5 Ne dxx
12537    15     -0.258822  5 Ne dzz
12538
12539 Vector   15  Occ=0.000000D+00  E= 5.312152D+00  Symmetry=ag
12540              MO Center=  1.1D-18,  5.1D-13,  1.2D-30, r^2= 5.4D-01
12541   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12542  ----- ------------  ---------------      ----- ------------  ---------------
12543     3      2.600819  5 Ne s                 10     -1.405272  5 Ne dxx
12544    13     -1.405273  5 Ne dyy               15     -1.405272  5 Ne dzz
12545     1     -0.438584  5 Ne s                  2      0.424268  5 Ne s
12546
12547
12548 center of mass
12549 --------------
12550 x =   0.00000000 y =   0.00000000 z =   0.00000000
12551
12552 moments of inertia (a.u.)
12553 ------------------
12554           0.000000000000           0.000000000000           0.000000000000
12555           0.000000000000           0.000000000000           0.000000000000
12556           0.000000000000           0.000000000000           0.000000000000
12557
12558     Multipole analysis of the density
12559     ---------------------------------
12560
12561     L   x y z        total         alpha         beta         nuclear
12562     -   - - -        -----         -----         ----         -------
12563     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
12564
12565     1   1 0 0      0.000000      0.000000      0.000000      0.000000
12566     1   0 1 0      0.000000      0.000000      0.000000      0.000000
12567     1   0 0 1      0.000000      0.000000      0.000000      0.000000
12568
12569     2   2 0 0     -3.150306     -1.575153     -1.575153      0.000000
12570     2   1 1 0      0.000000      0.000000      0.000000      0.000000
12571     2   1 0 1      0.000000      0.000000      0.000000      0.000000
12572     2   0 2 0     -3.150301     -1.575150     -1.575150      0.000000
12573     2   0 1 1      0.000000      0.000000      0.000000      0.000000
12574     2   0 0 2     -3.150312     -1.575156     -1.575156      0.000000
12575
12576                                NWChem TDDFT Module
12577                                -------------------
12578
12579
12580            General Information
12581            -------------------
12582           No. of orbitals :    30
12583            Alpha orbitals :    15
12584             Beta orbitals :    15
12585        Alpha frozen cores :     0
12586         Beta frozen cores :     0
12587     Alpha frozen virtuals :     0
12588      Beta frozen virtuals :     0
12589         Spin multiplicity :     1
12590    Number of AO functions :    15
12591        Use of symmetry is : off
12592      Symmetry adaption is : on
12593         Schwarz screening : 0.10D-07
12594
12595              XC Information
12596              --------------
12597              Hartree-Fock (Exact) Exchange   1.00
12598         Perdew 1991 Correlation Functional   1.00 non-local
12599     Perdew 1991 LDA Correlation Functional   1.00 local
12600
12601             TDDFT Information
12602             -----------------
12603          Calculation type : Tamm-Dancoff TDDFT
12604         Wavefunction type : Restricted singlets & triplets
12605          No. of electrons :    10
12606           Alpha electrons :     5
12607            Beta electrons :     5
12608              No. of roots :     1
12609          Max subspacesize :  4200
12610            Max iterations :   100
12611               Target root :     1
12612           Target symmetry : none
12613      Symmetry restriction : off
12614                 Algorithm : Optimal
12615        Davidson threshold : 0.10D-03
12616
12617            Memory Information
12618            ------------------
12619          Available GA space size is          26214175 doubles
12620          Available MA space size is          26213013 doubles
12621          Length of a trial vector is           50
12622          Algorithm : Incore multiple tensor contraction
12623          Estimated peak GA usage is            632525 doubles
12624          Estimated peak MA usage is               600 doubles
12625
12626    1 smallest eigenvalue differences (eV)
12627--------------------------------------------------------
12628  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
12629--------------------------------------------------------
12630    1    1    5    6 b3g      -0.893     1.056    53.054
12631--------------------------------------------------------
12632
12633  Entering Davidson iterations
12634  Restricted singlet excited states
12635
12636  Iter   NTrls   NConv    DeltaV     DeltaE      Time
12637  ----  ------  ------  ---------  ---------  ---------
12638    1      1       0     0.14E-01   0.10+100        0.2
12639    2      2       0     0.16E-01   0.24E-03        0.2
12640    3      3       0     0.40E-01   0.52E-02        0.2
12641    4      4       1     0.26E-11   0.48E-04        0.2
12642  ----  ------  ------  ---------  ---------  ---------
12643  Convergence criterion met
12644
12645  Ground state ag       -128.886132222929 a.u.
12646
12647  ----------------------------------------------------------------------------
12648  Root   1 singlet b3g            1.335451454 a.u.               36.3395 eV
12649  ----------------------------------------------------------------------------
12650     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
12651     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
12652     Transition Moments   YY  0.00000  YZ  0.00052  ZZ  0.00000
12653     Dipole Oscillator Strength                         0.00000
12654
12655     Occ.    3  b1u ---  Virt.    8  b2u    0.70649
12656     Occ.    5  b2u ---  Virt.    6  b1u   -0.70773
12657
12658              Target root =      1
12659          Target symmetry = none
12660      Ground state energy =   -128.886132222929
12661        Excitation energy =      1.335451453683
12662     Excited state energy =   -127.550680769247
12663
12664
12665    1 smallest eigenvalue differences (eV)
12666--------------------------------------------------------
12667  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
12668--------------------------------------------------------
12669    1    1    5    6 b3g      -0.893     1.056    53.054
12670--------------------------------------------------------
12671
12672  Entering Davidson iterations
12673  Restricted triplet excited states
12674
12675  Iter   NTrls   NConv    DeltaV     DeltaE      Time
12676  ----  ------  ------  ---------  ---------  ---------
12677    1      1       0     0.27E-01   0.10+100        0.2
12678    2      2       0     0.15E+00   0.19E-01        0.2
12679    3      3       0     0.28E-01   0.47E-02        0.2
12680    4      4       1     0.13E-09   0.26E-04        0.2
12681  ----  ------  ------  ---------  ---------  ---------
12682  Convergence criterion met
12683
12684  Ground state ag       -128.886132222929 a.u.
12685
12686  ----------------------------------------------------------------------------
12687  Root   1 triplet b3g            1.287092052 a.u.               35.0236 eV
12688  ----------------------------------------------------------------------------
12689     Transition Moments                    Spin forbidden
12690     Oscillator Strength                   Spin forbidden
12691
12692     Occ.    3  b1u ---  Virt.    8  b2u   -0.70696
12693     Occ.    5  b2u ---  Virt.    6  b1u   -0.70724
12694
12695              Target root =      1
12696          Target symmetry = none
12697      Ground state energy =   -128.886132222929
12698        Excitation energy =      1.287092052254
12699     Excited state energy =   -127.599040170675
12700
12701
12702 Task  times  cpu:        1.9s     wall:        1.9s
12703
12704
12705                                NWChem Input Module
12706                                -------------------
12707
12708
12709  xc_inp: hfexch multiplicative factor not found.
12710  pbe96 is a nonlocal functional; adding pw91lda local functional.
12711
12712                                 NWChem DFT Module
12713                                 -----------------
12714
12715
12716
12717
12718 Summary of "ao basis" -> "ao basis" (cartesian)
12719 ------------------------------------------------------------------------------
12720       Tag                 Description            Shells   Functions and Types
12721 ---------------- ------------------------------  ------  ---------------------
12722 Ne                      user specified              6       15   3s2p1d
12723
12724
12725      Symmetry analysis of basis
12726      --------------------------
12727
12728        ag          6
12729        au          0
12730        b1g         1
12731        b1u         2
12732        b2g         1
12733        b2u         2
12734        b3g         1
12735        b3u         2
12736
12737  Caching 1-el integrals
12738
12739            General Information
12740            -------------------
12741          SCF calculation type: DFT
12742          Wavefunction type:  closed shell.
12743          No. of atoms     :     5
12744          No. of electrons :    10
12745           Alpha electrons :     5
12746            Beta electrons :     5
12747          Charge           :     0
12748          Spin multiplicity:     1
12749          Use of symmetry is: off; symmetry adaption is: on
12750          Maximum number of iterations:  30
12751          AO basis - number of functions:    15
12752                     number of shells:     6
12753          Convergence on energy requested: 1.00D-06
12754          Convergence on density requested: 1.00D-05
12755          Convergence on gradient requested: 5.00D-04
12756
12757              XC Information
12758              --------------
12759                     Hartree-Fock (Exact) Exchange  1.000
12760            Perdew 1991 LDA Correlation Functional  1.000 local
12761           PerdewBurkeErnz. Correlation Functional  1.000 non-local
12762
12763             Grid Information
12764             ----------------
12765          Grid used for XC integration:  medium
12766          Radial quadrature: Mura-Knowles
12767          Angular quadrature: Lebedev.
12768          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
12769          ---              ---------- --------- --------- ---------
12770          bq                  0.00        0           0.0         0
12771          Ne                  0.50       49           3.0       434
12772          Grid pruning is: on
12773          Number of quadrature shells:    49
12774          Spatial weights used:  Erf1
12775
12776          Convergence Information
12777          -----------------------
12778          Convergence aids based upon iterative change in
12779          total energy or number of iterations.
12780          Levelshifting, if invoked, occurs when the
12781          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
12782          DIIS, if invoked, will attempt to extrapolate
12783          using up to (NFOCK): 10 stored Fock matrices.
12784
12785                    Damping( 0%)  Levelshifting(0.5)       DIIS
12786                  --------------- ------------------- ---------------
12787          dE  on:    start            ASAP                start
12788          dE off:    2 iters         30 iters            30 iters
12789
12790
12791      Screening Tolerance Information
12792      -------------------------------
12793          Density screening/tol_rho: 1.00D-10
12794          AO Gaussian exp screening on grid/accAOfunc:  14
12795          CD Gaussian exp screening on grid/accCDfunc:  20
12796          XC Gaussian exp screening on grid/accXCfunc:  20
12797          Schwarz screening/accCoul: 1.00D-08
12798
12799
12800      Superposition of Atomic Density Guess
12801      -------------------------------------
12802
12803 Sum of atomic energies:        -128.50462544
12804
12805      Non-variational initial energy
12806      ------------------------------
12807
12808 Total energy =    -128.504625
12809 1-e energy   =    -182.542959
12810 2-e energy   =      54.038334
12811 HOMO         =      -0.852608
12812 LUMO         =       1.078252
12813
12814
12815      Symmetry analysis of molecular orbitals - initial
12816      -------------------------------------------------
12817
12818  Numbering of irreducible representations:
12819
12820     1 ag          2 au          3 b1g         4 b1u         5 b2g
12821     6 b2u         7 b3g         8 b3u
12822
12823  Orbital symmetries:
12824
12825     1 ag          2 ag          3 b1u         4 b3u         5 b2u
12826     6 b1u         7 b3u         8 b2u         9 ag         10 ag
12827    11 b2g        12 b3g        13 b1g        14 ag         15 ag
12828
12829   Time after variat. SCF:     36.9
12830   Time prior to 1st pass:     36.9
12831
12832 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
12833 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
12834 Max. records in memory =      9        Max. recs in file   = *********
12835
12836
12837           Memory utilization after 1st SCF pass:
12838           Heap Space remaining (MW):       13.00            12995161
12839          Stack Space remaining (MW):       13.11            13106992
12840
12841   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
12842 ---------------- ----- ----------------- --------- --------- ---------  ------
12843 d= 0,ls=0.0,diis     1   -128.8544149635 -1.29D+02  2.79D-03  3.57D-03    37.0
12844 d= 0,ls=0.0,diis     2   -128.8546503569 -2.35D-04  6.24D-04  6.39D-04    37.1
12845 d= 0,ls=0.0,diis     3   -128.8546885606 -3.82D-05  9.31D-05  6.34D-06    37.2
12846 d= 0,ls=0.0,diis     4   -128.8546890834 -5.23D-07  2.02D-06  3.22D-09    37.3
12847
12848
12849         Total DFT energy =     -128.854689083429
12850      One electron energy =     -182.678445576032
12851           Coulomb energy =       66.259068687582
12852    Exchange-Corr. energy =      -12.435312194979
12853 Nuclear repulsion energy =        0.000000000000
12854
12855 Numeric. integr. density =        9.999999397428
12856
12857     Total iterative time =      0.3s
12858
12859
12860
12861                  Occupations of the irreducible representations
12862                  ----------------------------------------------
12863
12864                     irrep           alpha         beta
12865                     --------     --------     --------
12866                     ag                2.0          2.0
12867                     au                0.0          0.0
12868                     b1g               0.0          0.0
12869                     b1u               1.0          1.0
12870                     b2g               0.0          0.0
12871                     b2u               1.0          1.0
12872                     b3g               0.0          0.0
12873                     b3u               1.0          1.0
12874
12875
12876                       DFT Final Molecular Orbital Analysis
12877                       ------------------------------------
12878
12879 Vector    1  Occ=2.000000D+00  E=-3.275152D+01  Symmetry=ag
12880              MO Center= -1.3D-20,  1.6D-16, -4.8D-21, r^2= 9.5D-03
12881   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12882  ----- ------------  ---------------      ----- ------------  ---------------
12883     1      1.000347  5 Ne s
12884
12885 Vector    2  Occ=2.000000D+00  E=-1.976158D+00  Symmetry=ag
12886              MO Center= -3.4D-18, -6.8D-14,  1.5D-18, r^2= 2.7D-01
12887   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12888  ----- ------------  ---------------      ----- ------------  ---------------
12889     2      0.580848  5 Ne s                  3      0.484680  5 Ne s
12890     1     -0.256849  5 Ne s
12891
12892 Vector    3  Occ=2.000000D+00  E=-8.921834D-01  Symmetry=b1u
12893              MO Center= -2.1D-18,  5.1D-14, -1.8D-18, r^2= 3.5D-01
12894   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12895  ----- ------------  ---------------      ----- ------------  ---------------
12896     6      0.809323  5 Ne pz                 9      0.323555  5 Ne pz
12897
12898 Vector    4  Occ=2.000000D+00  E=-8.921820D-01  Symmetry=b3u
12899              MO Center=  4.3D-18, -1.2D-13, -8.0D-19, r^2= 3.5D-01
12900   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12901  ----- ------------  ---------------      ----- ------------  ---------------
12902     4      0.809325  5 Ne px                 7      0.323553  5 Ne px
12903
12904 Vector    5  Occ=2.000000D+00  E=-8.921805D-01  Symmetry=b2u
12905              MO Center= -1.7D-17,  1.0D-12, -5.2D-17, r^2= 3.5D-01
12906   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12907  ----- ------------  ---------------      ----- ------------  ---------------
12908     5      0.809326  5 Ne py                 8      0.323550  5 Ne py
12909
12910 Vector    6  Occ=0.000000D+00  E= 1.058332D+00  Symmetry=b1u
12911              MO Center= -2.6D-17,  7.5D-14, -6.1D-17, r^2= 1.1D+00
12912   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12913  ----- ------------  ---------------      ----- ------------  ---------------
12914     9      1.077963  5 Ne pz                 6     -0.782104  5 Ne pz
12915
12916 Vector    7  Occ=0.000000D+00  E= 1.058338D+00  Symmetry=b3u
12917              MO Center= -2.0D-17,  1.0D-13, -1.7D-17, r^2= 1.1D+00
12918   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12919  ----- ------------  ---------------      ----- ------------  ---------------
12920     7      1.077963  5 Ne px                 4     -0.782102  5 Ne px
12921
12922 Vector    8  Occ=0.000000D+00  E= 1.058345D+00  Symmetry=b2u
12923              MO Center= -5.7D-18, -4.7D-12, -1.9D-17, r^2= 1.1D+00
12924   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12925  ----- ------------  ---------------      ----- ------------  ---------------
12926     8      1.077964  5 Ne py                 5     -0.782101  5 Ne py
12927
12928 Vector    9  Occ=0.000000D+00  E= 1.309675D+00  Symmetry=ag
12929              MO Center=  1.0D-17,  3.8D-12,  6.1D-17, r^2= 9.4D-01
12930   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12931  ----- ------------  ---------------      ----- ------------  ---------------
12932     3      2.678698  5 Ne s                  2     -1.464712  5 Ne s
12933    10     -0.574044  5 Ne dxx               13     -0.574045  5 Ne dyy
12934    15     -0.574042  5 Ne dzz
12935
12936 Vector   10  Occ=0.000000D+00  E= 2.980149D+00  Symmetry=ag
12937              MO Center= -2.0D-19, -1.8D-14, -4.3D-18, r^2= 4.1D-01
12938   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12939  ----- ------------  ---------------      ----- ------------  ---------------
12940    15      0.965927  5 Ne dzz               10     -0.707107  5 Ne dxx
12941    13     -0.258816  5 Ne dyy
12942
12943 Vector   11  Occ=0.000000D+00  E= 2.980149D+00  Symmetry=b2g
12944              MO Center=  2.8D-17, -3.5D-27,  1.8D-17, r^2= 4.1D-01
12945   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12946  ----- ------------  ---------------      ----- ------------  ---------------
12947    12      1.732051  5 Ne dxz
12948
12949 Vector   12  Occ=0.000000D+00  E= 2.980151D+00  Symmetry=b3g
12950              MO Center= -2.3D-23, -1.3D-13,  7.1D-17, r^2= 4.1D-01
12951   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12952  ----- ------------  ---------------      ----- ------------  ---------------
12953    14      1.732051  5 Ne dyz
12954
12955 Vector   13  Occ=0.000000D+00  E= 2.980153D+00  Symmetry=b1g
12956              MO Center=  2.2D-17,  1.8D-14,  2.1D-24, r^2= 4.1D-01
12957   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12958  ----- ------------  ---------------      ----- ------------  ---------------
12959    11      1.732051  5 Ne dxy
12960
12961 Vector   14  Occ=0.000000D+00  E= 2.980153D+00  Symmetry=ag
12962              MO Center=  1.0D-17, -3.0D-13,  3.4D-18, r^2= 4.1D-01
12963   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12964  ----- ------------  ---------------      ----- ------------  ---------------
12965    13      0.965925  5 Ne dyy               10     -0.707107  5 Ne dxx
12966    15     -0.258822  5 Ne dzz
12967
12968 Vector   15  Occ=0.000000D+00  E= 5.313463D+00  Symmetry=ag
12969              MO Center= -1.8D-18,  2.8D-13,  1.6D-18, r^2= 5.4D-01
12970   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
12971  ----- ------------  ---------------      ----- ------------  ---------------
12972     3      2.601013  5 Ne s                 10     -1.405292  5 Ne dxx
12973    13     -1.405292  5 Ne dyy               15     -1.405291  5 Ne dzz
12974     1     -0.438641  5 Ne s                  2      0.424320  5 Ne s
12975
12976
12977 center of mass
12978 --------------
12979 x =   0.00000000 y =   0.00000000 z =   0.00000000
12980
12981 moments of inertia (a.u.)
12982 ------------------
12983           0.000000000000           0.000000000000           0.000000000000
12984           0.000000000000           0.000000000000           0.000000000000
12985           0.000000000000           0.000000000000           0.000000000000
12986
12987     Multipole analysis of the density
12988     ---------------------------------
12989
12990     L   x y z        total         alpha         beta         nuclear
12991     -   - - -        -----         -----         ----         -------
12992     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
12993
12994     1   1 0 0      0.000000      0.000000      0.000000      0.000000
12995     1   0 1 0      0.000000      0.000000      0.000000      0.000000
12996     1   0 0 1      0.000000      0.000000      0.000000      0.000000
12997
12998     2   2 0 0     -3.151496     -1.575748     -1.575748      0.000000
12999     2   1 1 0      0.000000      0.000000      0.000000      0.000000
13000     2   1 0 1      0.000000      0.000000      0.000000      0.000000
13001     2   0 2 0     -3.151490     -1.575745     -1.575745      0.000000
13002     2   0 1 1      0.000000      0.000000      0.000000      0.000000
13003     2   0 0 2     -3.151501     -1.575751     -1.575751      0.000000
13004
13005                                NWChem TDDFT Module
13006                                -------------------
13007
13008
13009            General Information
13010            -------------------
13011           No. of orbitals :    30
13012            Alpha orbitals :    15
13013             Beta orbitals :    15
13014        Alpha frozen cores :     0
13015         Beta frozen cores :     0
13016     Alpha frozen virtuals :     0
13017      Beta frozen virtuals :     0
13018         Spin multiplicity :     1
13019    Number of AO functions :    15
13020        Use of symmetry is : off
13021      Symmetry adaption is : on
13022         Schwarz screening : 0.10D-07
13023
13024              XC Information
13025              --------------
13026              Hartree-Fock (Exact) Exchange   1.00
13027     Perdew 1991 LDA Correlation Functional   1.00 local
13028    PerdewBurkeErnz. Correlation Functional   1.00 non-local
13029
13030             TDDFT Information
13031             -----------------
13032          Calculation type : Tamm-Dancoff TDDFT
13033         Wavefunction type : Restricted singlets & triplets
13034          No. of electrons :    10
13035           Alpha electrons :     5
13036            Beta electrons :     5
13037              No. of roots :     1
13038          Max subspacesize :  4200
13039            Max iterations :   100
13040               Target root :     1
13041           Target symmetry : none
13042      Symmetry restriction : off
13043                 Algorithm : Optimal
13044        Davidson threshold : 0.10D-03
13045
13046            Memory Information
13047            ------------------
13048          Available GA space size is          26214175 doubles
13049          Available MA space size is          26213013 doubles
13050          Length of a trial vector is           50
13051          Algorithm : Incore multiple tensor contraction
13052          Estimated peak GA usage is            632525 doubles
13053          Estimated peak MA usage is               600 doubles
13054
13055    1 smallest eigenvalue differences (eV)
13056--------------------------------------------------------
13057  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
13058--------------------------------------------------------
13059    1    1    5    6 b3g      -0.892     1.058    53.076
13060--------------------------------------------------------
13061
13062  Entering Davidson iterations
13063  Restricted singlet excited states
13064
13065  Iter   NTrls   NConv    DeltaV     DeltaE      Time
13066  ----  ------  ------  ---------  ---------  ---------
13067    1      1       0     0.14E-01   0.10+100        0.2
13068    2      2       0     0.15E-01   0.24E-03        0.2
13069    3      3       0     0.39E-01   0.52E-02        0.2
13070    4      4       1     0.50E-11   0.46E-04        0.2
13071  ----  ------  ------  ---------  ---------  ---------
13072  Convergence criterion met
13073
13074  Ground state ag       -128.854689083429 a.u.
13075
13076  ----------------------------------------------------------------------------
13077  Root   1 singlet b3g            1.336209167 a.u.               36.3601 eV
13078  ----------------------------------------------------------------------------
13079     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
13080     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
13081     Transition Moments   YY  0.00000  YZ  0.00051  ZZ  0.00000
13082     Dipole Oscillator Strength                         0.00000
13083
13084     Occ.    3  b1u ---  Virt.    8  b2u    0.70649
13085     Occ.    5  b2u ---  Virt.    6  b1u   -0.70772
13086
13087              Target root =      1
13088          Target symmetry = none
13089      Ground state energy =   -128.854689083429
13090        Excitation energy =      1.336209166531
13091     Excited state energy =   -127.518479916899
13092
13093
13094    1 smallest eigenvalue differences (eV)
13095--------------------------------------------------------
13096  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
13097--------------------------------------------------------
13098    1    1    5    6 b3g      -0.892     1.058    53.076
13099--------------------------------------------------------
13100
13101  Entering Davidson iterations
13102  Restricted triplet excited states
13103
13104  Iter   NTrls   NConv    DeltaV     DeltaE      Time
13105  ----  ------  ------  ---------  ---------  ---------
13106    1      1       0     0.27E-01   0.10+100        0.2
13107    2      2       0     0.15E+00   0.20E-01        0.2
13108    3      3       0     0.27E-01   0.47E-02        0.2
13109    4      4       1     0.12E-09   0.25E-04        0.2
13110  ----  ------  ------  ---------  ---------  ---------
13111  Convergence criterion met
13112
13113  Ground state ag       -128.854689083429 a.u.
13114
13115  ----------------------------------------------------------------------------
13116  Root   1 triplet b3g            1.287635630 a.u.               35.0384 eV
13117  ----------------------------------------------------------------------------
13118     Transition Moments                    Spin forbidden
13119     Oscillator Strength                   Spin forbidden
13120
13121     Occ.    3  b1u ---  Virt.    8  b2u   -0.70696
13122     Occ.    5  b2u ---  Virt.    6  b1u   -0.70724
13123
13124              Target root =      1
13125          Target symmetry = none
13126      Ground state energy =   -128.854689083429
13127        Excitation energy =      1.287635629734
13128     Excited state energy =   -127.567053453695
13129
13130
13131 Task  times  cpu:        1.8s     wall:        1.9s
13132
13133
13134                                NWChem Input Module
13135                                -------------------
13136
13137
13138
13139                                 NWChem DFT Module
13140                                 -----------------
13141
13142
13143
13144
13145 Summary of "ao basis" -> "ao basis" (cartesian)
13146 ------------------------------------------------------------------------------
13147       Tag                 Description            Shells   Functions and Types
13148 ---------------- ------------------------------  ------  ---------------------
13149 Ne                      user specified              6       15   3s2p1d
13150
13151
13152      Symmetry analysis of basis
13153      --------------------------
13154
13155        ag          6
13156        au          0
13157        b1g         1
13158        b1u         2
13159        b2g         1
13160        b2u         2
13161        b3g         1
13162        b3u         2
13163
13164  Caching 1-el integrals
13165
13166            General Information
13167            -------------------
13168          SCF calculation type: DFT
13169          Wavefunction type:  closed shell.
13170          No. of atoms     :     5
13171          No. of electrons :    10
13172           Alpha electrons :     5
13173            Beta electrons :     5
13174          Charge           :     0
13175          Spin multiplicity:     1
13176          Use of symmetry is: off; symmetry adaption is: on
13177          Maximum number of iterations:  30
13178          AO basis - number of functions:    15
13179                     number of shells:     6
13180          Convergence on energy requested: 1.00D-06
13181          Convergence on density requested: 1.00D-05
13182          Convergence on gradient requested: 5.00D-04
13183
13184              XC Information
13185              --------------
13186          Adiabatic Connection Method XC Potential
13187                     Hartree-Fock (Exact) Exchange  0.200
13188                        Slater Exchange Functional  0.800 local
13189                    Becke 1988 Exchange Functional  0.720 non-local
13190                      VWN V Correlation Functional  1.000 local
13191                Perdew 1991 Correlation Functional  0.810 non-local
13192
13193             Grid Information
13194             ----------------
13195          Grid used for XC integration:  medium
13196          Radial quadrature: Mura-Knowles
13197          Angular quadrature: Lebedev.
13198          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
13199          ---              ---------- --------- --------- ---------
13200          bq                  0.00        0           0.0         0
13201          Ne                  0.50       49           3.0       434
13202          Grid pruning is: on
13203          Number of quadrature shells:    49
13204          Spatial weights used:  Erf1
13205
13206          Convergence Information
13207          -----------------------
13208          Convergence aids based upon iterative change in
13209          total energy or number of iterations.
13210          Levelshifting, if invoked, occurs when the
13211          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
13212          DIIS, if invoked, will attempt to extrapolate
13213          using up to (NFOCK): 10 stored Fock matrices.
13214
13215                    Damping( 0%)  Levelshifting(0.5)       DIIS
13216                  --------------- ------------------- ---------------
13217          dE  on:    start            ASAP                start
13218          dE off:    2 iters         30 iters            30 iters
13219
13220
13221      Screening Tolerance Information
13222      -------------------------------
13223          Density screening/tol_rho: 1.00D-10
13224          AO Gaussian exp screening on grid/accAOfunc:  14
13225          CD Gaussian exp screening on grid/accCDfunc:  20
13226          XC Gaussian exp screening on grid/accXCfunc:  20
13227          Schwarz screening/accCoul: 1.00D-08
13228
13229
13230      Superposition of Atomic Density Guess
13231      -------------------------------------
13232
13233 Sum of atomic energies:        -128.50462544
13234
13235      Non-variational initial energy
13236      ------------------------------
13237
13238 Total energy =    -128.504625
13239 1-e energy   =    -182.542959
13240 2-e energy   =      54.038334
13241 HOMO         =      -0.852608
13242 LUMO         =       1.078252
13243
13244
13245      Symmetry analysis of molecular orbitals - initial
13246      -------------------------------------------------
13247
13248  Numbering of irreducible representations:
13249
13250     1 ag          2 au          3 b1g         4 b1u         5 b2g
13251     6 b2u         7 b3g         8 b3u
13252
13253  Orbital symmetries:
13254
13255     1 ag          2 ag          3 b1u         4 b3u         5 b2u
13256     6 b1u         7 b3u         8 b2u         9 ag         10 ag
13257    11 b2g        12 b3g        13 b1g        14 ag         15 ag
13258
13259   Time after variat. SCF:     38.8
13260   Time prior to 1st pass:     38.8
13261
13262 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
13263 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
13264 Max. records in memory =      9        Max. recs in file   = *********
13265
13266
13267           Memory utilization after 1st SCF pass:
13268           Heap Space remaining (MW):       13.00            12995161
13269          Stack Space remaining (MW):       13.11            13106992
13270
13271   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
13272 ---------------- ----- ----------------- --------- --------- ---------  ------
13273 d= 0,ls=0.0,diis     1   -128.9086769603 -1.29D+02  4.47D-03  5.45D-02    38.9
13274 d= 0,ls=0.0,diis     2   -128.9092021471 -5.25D-04  2.18D-03  2.19D-03    39.0
13275 d= 0,ls=0.0,diis     3   -128.9092369955 -3.48D-05  1.03D-03  1.71D-03    39.1
13276 d= 0,ls=0.0,diis     4   -128.9093588493 -1.22D-04  2.94D-06  2.66D-09    39.2
13277 d= 0,ls=0.0,diis     5   -128.9093588495 -2.25D-10  2.11D-07  7.80D-11    39.2
13278
13279
13280         Total DFT energy =     -128.909358849484
13281      One electron energy =     -182.449136569437
13282           Coulomb energy =       65.989993563977
13283    Exchange-Corr. energy =      -12.450215844024
13284 Nuclear repulsion energy =        0.000000000000
13285
13286 Numeric. integr. density =        9.999999377086
13287
13288     Total iterative time =      0.5s
13289
13290
13291
13292                  Occupations of the irreducible representations
13293                  ----------------------------------------------
13294
13295                     irrep           alpha         beta
13296                     --------     --------     --------
13297                     ag                2.0          2.0
13298                     au                0.0          0.0
13299                     b1g               0.0          0.0
13300                     b1u               1.0          1.0
13301                     b2g               0.0          0.0
13302                     b2u               1.0          1.0
13303                     b3g               0.0          0.0
13304                     b3u               1.0          1.0
13305
13306
13307                       DFT Final Molecular Orbital Analysis
13308                       ------------------------------------
13309
13310 Vector    1  Occ=2.000000D+00  E=-3.095071D+01  Symmetry=ag
13311              MO Center=  3.5D-20,  5.4D-13,  9.2D-20, r^2= 9.5D-03
13312   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13313  ----- ------------  ---------------      ----- ------------  ---------------
13314     1      0.999286  5 Ne s
13315
13316 Vector    2  Occ=2.000000D+00  E=-1.456275D+00  Symmetry=ag
13317              MO Center=  2.0D-17,  2.0D-10, -4.4D-17, r^2= 2.7D-01
13318   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13319  ----- ------------  ---------------      ----- ------------  ---------------
13320     2      0.568960  5 Ne s                  3      0.517328  5 Ne s
13321     1     -0.259000  5 Ne s
13322
13323 Vector    3  Occ=2.000000D+00  E=-5.681302D-01  Symmetry=b1u
13324              MO Center=  3.2D-18, -6.2D-10,  1.4D-16, r^2= 3.5D-01
13325   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13326  ----- ------------  ---------------      ----- ------------  ---------------
13327     6      0.805344  5 Ne pz                 9      0.329021  5 Ne pz
13328
13329 Vector    4  Occ=2.000000D+00  E=-5.681280D-01  Symmetry=b3u
13330              MO Center= -5.0D-17, -6.5D-10,  1.6D-18, r^2= 3.5D-01
13331   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13332  ----- ------------  ---------------      ----- ------------  ---------------
13333     4      0.805345  5 Ne px                 7      0.329019  5 Ne px
13334
13335 Vector    5  Occ=2.000000D+00  E=-5.681259D-01  Symmetry=b2u
13336              MO Center=  5.0D-20, -2.4D-10, -3.5D-21, r^2= 3.5D-01
13337   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13338  ----- ------------  ---------------      ----- ------------  ---------------
13339     5      0.805347  5 Ne py                 8      0.329017  5 Ne py
13340
13341 Vector    6  Occ=0.000000D+00  E= 8.356236D-01  Symmetry=b1u
13342              MO Center= -7.0D-34, -5.6D-26, -3.1D-18, r^2= 1.1D+00
13343   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13344  ----- ------------  ---------------      ----- ------------  ---------------
13345     9      1.076307  5 Ne pz                 6     -0.786201  5 Ne pz
13346
13347 Vector    7  Occ=0.000000D+00  E= 8.356307D-01  Symmetry=b3u
13348              MO Center= -2.4D-16, -1.6D-09,  1.1D-18, r^2= 1.1D+00
13349   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13350  ----- ------------  ---------------      ----- ------------  ---------------
13351     7      1.076307  5 Ne px                 4     -0.786200  5 Ne px
13352
13353 Vector    8  Occ=0.000000D+00  E= 8.356379D-01  Symmetry=b2u
13354              MO Center=  2.7D-20,  4.0D-11,  8.3D-27, r^2= 1.1D+00
13355   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13356  ----- ------------  ---------------      ----- ------------  ---------------
13357     8      1.076308  5 Ne py                 5     -0.786198  5 Ne py
13358
13359 Vector    9  Occ=0.000000D+00  E= 1.099113D+00  Symmetry=ag
13360              MO Center=  2.6D-16,  9.1D-27,  5.3D-20, r^2= 9.3D-01
13361   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13362  ----- ------------  ---------------      ----- ------------  ---------------
13363     3      2.625747  5 Ne s                  2     -1.477447  5 Ne s
13364    10     -0.548097  5 Ne dxx               13     -0.548098  5 Ne dyy
13365    15     -0.548095  5 Ne dzz
13366
13367 Vector   10  Occ=0.000000D+00  E= 2.669693D+00  Symmetry=ag
13368              MO Center= -1.3D-17, -2.6D-27, -9.0D-17, r^2= 4.1D-01
13369   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13370  ----- ------------  ---------------      ----- ------------  ---------------
13371    15      0.965928  5 Ne dzz               10     -0.707103  5 Ne dxx
13372    13     -0.258821  5 Ne dyy
13373
13374 Vector   11  Occ=0.000000D+00  E= 2.669693D+00  Symmetry=b2g
13375              MO Center= -3.3D-18,  7.1D-29, -2.2D-18, r^2= 4.1D-01
13376   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13377  ----- ------------  ---------------      ----- ------------  ---------------
13378    12      1.732051  5 Ne dxz
13379
13380 Vector   12  Occ=0.000000D+00  E= 2.669695D+00  Symmetry=b3g
13381              MO Center=  1.1D-19,  6.2D-10,  3.4D-20, r^2= 4.1D-01
13382   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13383  ----- ------------  ---------------      ----- ------------  ---------------
13384    14      1.732051  5 Ne dyz
13385
13386 Vector   13  Occ=0.000000D+00  E= 2.669697D+00  Symmetry=b1g
13387              MO Center= -2.1D-18,  2.2D-09, -4.8D-19, r^2= 4.1D-01
13388   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13389  ----- ------------  ---------------      ----- ------------  ---------------
13390    11      1.732051  5 Ne dxy
13391
13392 Vector   14  Occ=0.000000D+00  E= 2.669697D+00  Symmetry=ag
13393              MO Center=  1.4D-17,  2.7D-26, -8.4D-19, r^2= 4.1D-01
13394   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13395  ----- ------------  ---------------      ----- ------------  ---------------
13396    13      0.965924  5 Ne dyy               10     -0.707110  5 Ne dxx
13397    15     -0.258817  5 Ne dzz
13398
13399 Vector   15  Occ=0.000000D+00  E= 4.854274D+00  Symmetry=ag
13400              MO Center=  4.7D-18,  5.8D-26, -1.1D-19, r^2= 5.6D-01
13401   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13402  ----- ------------  ---------------      ----- ------------  ---------------
13403     3      2.648297  5 Ne s                 10     -1.415684  5 Ne dxx
13404    13     -1.415684  5 Ne dyy               15     -1.415683  5 Ne dzz
13405     1     -0.439807  5 Ne s                  2      0.395251  5 Ne s
13406
13407
13408 center of mass
13409 --------------
13410 x =   0.00000000 y =   0.00000000 z =   0.00000000
13411
13412 moments of inertia (a.u.)
13413 ------------------
13414           0.000000000000           0.000000000000           0.000000000000
13415           0.000000000000           0.000000000000           0.000000000000
13416           0.000000000000           0.000000000000           0.000000000000
13417
13418     Multipole analysis of the density
13419     ---------------------------------
13420
13421     L   x y z        total         alpha         beta         nuclear
13422     -   - - -        -----         -----         ----         -------
13423     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
13424
13425     1   1 0 0      0.000000      0.000000      0.000000      0.000000
13426     1   0 1 0      0.000000      0.000000      0.000000      0.000000
13427     1   0 0 1      0.000000      0.000000      0.000000      0.000000
13428
13429     2   2 0 0     -3.192246     -1.596123     -1.596123      0.000000
13430     2   1 1 0      0.000000      0.000000      0.000000      0.000000
13431     2   1 0 1      0.000000      0.000000      0.000000      0.000000
13432     2   0 2 0     -3.192241     -1.596120     -1.596120      0.000000
13433     2   0 1 1      0.000000      0.000000      0.000000      0.000000
13434     2   0 0 2     -3.192252     -1.596126     -1.596126      0.000000
13435
13436                                NWChem TDDFT Module
13437                                -------------------
13438
13439
13440            General Information
13441            -------------------
13442           No. of orbitals :    30
13443            Alpha orbitals :    15
13444             Beta orbitals :    15
13445        Alpha frozen cores :     0
13446         Beta frozen cores :     0
13447     Alpha frozen virtuals :     0
13448      Beta frozen virtuals :     0
13449         Spin multiplicity :     1
13450    Number of AO functions :    15
13451        Use of symmetry is : off
13452      Symmetry adaption is : on
13453         Schwarz screening : 0.10D-07
13454
13455              XC Information
13456              --------------
13457   Adiabatic Connection Method XC Potential
13458              Hartree-Fock (Exact) Exchange   0.20
13459                 Slater Exchange Functional   0.80 local
13460             Becke 1988 Exchange Functional   0.72 non-local
13461               VWN V Correlation Functional   1.00 local
13462         Perdew 1991 Correlation Functional   0.81 non-local
13463
13464             TDDFT Information
13465             -----------------
13466          Calculation type : Tamm-Dancoff TDDFT
13467         Wavefunction type : Restricted singlets & triplets
13468          No. of electrons :    10
13469           Alpha electrons :     5
13470            Beta electrons :     5
13471              No. of roots :     1
13472          Max subspacesize :  4200
13473            Max iterations :   100
13474               Target root :     1
13475           Target symmetry : none
13476      Symmetry restriction : off
13477                 Algorithm : Optimal
13478        Davidson threshold : 0.10D-03
13479
13480            Memory Information
13481            ------------------
13482          Available GA space size is          26214175 doubles
13483          Available MA space size is          26213013 doubles
13484          Length of a trial vector is           50
13485          Algorithm : Incore multiple tensor contraction
13486          Estimated peak GA usage is            632525 doubles
13487          Estimated peak MA usage is               600 doubles
13488
13489    1 smallest eigenvalue differences (eV)
13490--------------------------------------------------------
13491  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
13492--------------------------------------------------------
13493    1    1    5    6 b3g      -0.568     0.836    38.198
13494--------------------------------------------------------
13495
13496  Entering Davidson iterations
13497  Restricted singlet excited states
13498
13499  Iter   NTrls   NConv    DeltaV     DeltaE      Time
13500  ----  ------  ------  ---------  ---------  ---------
13501    1      1       0     0.14E-01   0.10+100        0.2
13502    2      2       0     0.12E-01   0.24E-03        0.2
13503    3      3       0     0.99E-03   0.25E-02        0.2
13504    4      4       1     0.10E-07   0.30E-07        0.2
13505  ----  ------  ------  ---------  ---------  ---------
13506  Convergence criterion met
13507
13508  Ground state ag       -128.909358849484 a.u.
13509
13510  ----------------------------------------------------------------------------
13511  Root   1 singlet b3g            1.280674243 a.u.               34.8489 eV
13512  ----------------------------------------------------------------------------
13513     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
13514     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
13515     Transition Moments   YY  0.00000  YZ -0.00107  ZZ  0.00000
13516     Dipole Oscillator Strength                         0.00000
13517
13518     Occ.    3  b1u ---  Virt.    8  b2u   -0.70584
13519     Occ.    5  b2u ---  Virt.    6  b1u    0.70837
13520
13521              Target root =      1
13522          Target symmetry = none
13523      Ground state energy =   -128.909358849484
13524        Excitation energy =      1.280674242788
13525     Excited state energy =   -127.628684606695
13526
13527
13528    1 smallest eigenvalue differences (eV)
13529--------------------------------------------------------
13530  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
13531--------------------------------------------------------
13532    1    1    5    6 b3g      -0.568     0.836    38.198
13533--------------------------------------------------------
13534
13535  Entering Davidson iterations
13536  Restricted triplet excited states
13537
13538  Iter   NTrls   NConv    DeltaV     DeltaE      Time
13539  ----  ------  ------  ---------  ---------  ---------
13540    1      1       0     0.28E-01   0.10+100        0.2
13541    2      2       0     0.20E-01   0.27E-01        0.2
13542    3      3       0     0.76E-03   0.11E-03        0.2
13543    4      4       1     0.21E-09   0.19E-07        0.2
13544  ----  ------  ------  ---------  ---------  ---------
13545  Convergence criterion met
13546
13547  Ground state ag       -128.909358849484 a.u.
13548
13549  ----------------------------------------------------------------------------
13550  Root   1 triplet b3g            1.227207827 a.u.               33.3940 eV
13551  ----------------------------------------------------------------------------
13552     Transition Moments                    Spin forbidden
13553     Oscillator Strength                   Spin forbidden
13554
13555     Occ.    3  b1u ---  Virt.    8  b2u   -0.70697
13556     Occ.    5  b2u ---  Virt.    6  b1u   -0.70723
13557
13558              Target root =      1
13559          Target symmetry = none
13560      Ground state energy =   -128.909358849484
13561        Excitation energy =      1.227207826665
13562     Excited state energy =   -127.682151022819
13563
13564
13565 Task  times  cpu:        2.2s     wall:        2.2s
13566
13567
13568                                NWChem Input Module
13569                                -------------------
13570
13571
13572
13573                                 NWChem DFT Module
13574                                 -----------------
13575
13576
13577
13578
13579 Summary of "ao basis" -> "ao basis" (cartesian)
13580 ------------------------------------------------------------------------------
13581       Tag                 Description            Shells   Functions and Types
13582 ---------------- ------------------------------  ------  ---------------------
13583 Ne                      user specified              6       15   3s2p1d
13584
13585
13586      Symmetry analysis of basis
13587      --------------------------
13588
13589        ag          6
13590        au          0
13591        b1g         1
13592        b1u         2
13593        b2g         1
13594        b2u         2
13595        b3g         1
13596        b3u         2
13597
13598  Caching 1-el integrals
13599
13600            General Information
13601            -------------------
13602          SCF calculation type: DFT
13603          Wavefunction type:  closed shell.
13604          No. of atoms     :     5
13605          No. of electrons :    10
13606           Alpha electrons :     5
13607            Beta electrons :     5
13608          Charge           :     0
13609          Spin multiplicity:     1
13610          Use of symmetry is: off; symmetry adaption is: on
13611          Maximum number of iterations:  30
13612          AO basis - number of functions:    15
13613                     number of shells:     6
13614          Convergence on energy requested: 1.00D-06
13615          Convergence on density requested: 1.00D-05
13616          Convergence on gradient requested: 5.00D-04
13617
13618              XC Information
13619              --------------
13620                         B3LYP Method XC Potential
13621                     Hartree-Fock (Exact) Exchange  0.530
13622                    Becke 1988 Exchange Functional  0.470
13623              Lee-Yang-Parr Correlation Functional  0.730
13624
13625             Grid Information
13626             ----------------
13627          Grid used for XC integration:  medium
13628          Radial quadrature: Mura-Knowles
13629          Angular quadrature: Lebedev.
13630          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
13631          ---              ---------- --------- --------- ---------
13632          bq                  0.00        0           0.0         0
13633          Ne                  0.50       49           3.0       434
13634          Grid pruning is: on
13635          Number of quadrature shells:    49
13636          Spatial weights used:  Erf1
13637
13638          Convergence Information
13639          -----------------------
13640          Convergence aids based upon iterative change in
13641          total energy or number of iterations.
13642          Levelshifting, if invoked, occurs when the
13643          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
13644          DIIS, if invoked, will attempt to extrapolate
13645          using up to (NFOCK): 10 stored Fock matrices.
13646
13647                    Damping( 0%)  Levelshifting(0.5)       DIIS
13648                  --------------- ------------------- ---------------
13649          dE  on:    start            ASAP                start
13650          dE off:    2 iters         30 iters            30 iters
13651
13652
13653      Screening Tolerance Information
13654      -------------------------------
13655          Density screening/tol_rho: 1.00D-10
13656          AO Gaussian exp screening on grid/accAOfunc:  14
13657          CD Gaussian exp screening on grid/accCDfunc:  20
13658          XC Gaussian exp screening on grid/accXCfunc:  20
13659          Schwarz screening/accCoul: 1.00D-08
13660
13661
13662      Superposition of Atomic Density Guess
13663      -------------------------------------
13664
13665 Sum of atomic energies:        -128.50462544
13666
13667      Non-variational initial energy
13668      ------------------------------
13669
13670 Total energy =    -128.504625
13671 1-e energy   =    -182.542959
13672 2-e energy   =      54.038334
13673 HOMO         =      -0.852608
13674 LUMO         =       1.078252
13675
13676
13677      Symmetry analysis of molecular orbitals - initial
13678      -------------------------------------------------
13679
13680  Numbering of irreducible representations:
13681
13682     1 ag          2 au          3 b1g         4 b1u         5 b2g
13683     6 b2u         7 b3g         8 b3u
13684
13685  Orbital symmetries:
13686
13687     1 ag          2 ag          3 b1u         4 b3u         5 b2u
13688     6 b1u         7 b3u         8 b2u         9 ag         10 ag
13689    11 b2g        12 b3g        13 b1g        14 ag         15 ag
13690
13691   Time after variat. SCF:     41.0
13692   Time prior to 1st pass:     41.0
13693
13694 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
13695 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
13696 Max. records in memory =      9        Max. recs in file   = *********
13697
13698
13699           Memory utilization after 1st SCF pass:
13700           Heap Space remaining (MW):       13.00            12995161
13701          Stack Space remaining (MW):       13.11            13106992
13702
13703   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
13704 ---------------- ----- ----------------- --------- --------- ---------  ------
13705 d= 0,ls=0.0,diis     1   -128.8090855420 -1.29D+02  2.69D-03  1.69D-02    41.0
13706 d= 0,ls=0.0,diis     2   -128.8092891635 -2.04D-04  9.73D-04  5.65D-04    41.1
13707 d= 0,ls=0.0,diis     3   -128.8093110506 -2.19D-05  4.02D-04  2.62D-04    41.2
13708 d= 0,ls=0.0,diis     4   -128.8093294671 -1.84D-05  5.33D-06  7.19D-09    41.2
13709 d= 0,ls=0.0,diis     5   -128.8093294679 -7.89D-10  3.70D-07  2.48D-10    41.3
13710
13711
13712         Total DFT energy =     -128.809329467871
13713      One electron energy =     -182.484005158478
13714           Coulomb energy =       66.032450452735
13715    Exchange-Corr. energy =      -12.357774762128
13716 Nuclear repulsion energy =        0.000000000000
13717
13718 Numeric. integr. density =        9.999999377991
13719
13720     Total iterative time =      0.3s
13721
13722
13723
13724                  Occupations of the irreducible representations
13725                  ----------------------------------------------
13726
13727                     irrep           alpha         beta
13728                     --------     --------     --------
13729                     ag                2.0          2.0
13730                     au                0.0          0.0
13731                     b1g               0.0          0.0
13732                     b1u               1.0          1.0
13733                     b2g               0.0          0.0
13734                     b2u               1.0          1.0
13735                     b3g               0.0          0.0
13736                     b3u               1.0          1.0
13737
13738
13739                       DFT Final Molecular Orbital Analysis
13740                       ------------------------------------
13741
13742 Vector    1  Occ=2.000000D+00  E=-3.171344D+01  Symmetry=ag
13743              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.5D-03
13744   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13745  ----- ------------  ---------------      ----- ------------  ---------------
13746     1      0.999786  5 Ne s
13747
13748 Vector    2  Occ=2.000000D+00  E=-1.651780D+00  Symmetry=ag
13749              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 2.7D-01
13750   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13751  ----- ------------  ---------------      ----- ------------  ---------------
13752     2      0.573225  5 Ne s                  3      0.509417  5 Ne s
13753     1     -0.258596  5 Ne s
13754
13755 Vector    3  Occ=2.000000D+00  E=-6.867994D-01  Symmetry=b1u
13756              MO Center=  6.2D-18, -1.8D-10, -1.5D-17, r^2= 3.5D-01
13757   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13758  ----- ------------  ---------------      ----- ------------  ---------------
13759     6      0.805514  5 Ne pz                 9      0.328788  5 Ne pz
13760
13761 Vector    4  Occ=2.000000D+00  E=-6.867976D-01  Symmetry=b3u
13762              MO Center=  8.2D-17, -1.7D-10, -5.0D-18, r^2= 3.5D-01
13763   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13764  ----- ------------  ---------------      ----- ------------  ---------------
13765     4      0.805516  5 Ne px                 7      0.328786  5 Ne px
13766
13767 Vector    5  Occ=2.000000D+00  E=-6.867958D-01  Symmetry=b2u
13768              MO Center=  4.8D-18,  2.9D-10,  9.8D-18, r^2= 3.5D-01
13769   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13770  ----- ------------  ---------------      ----- ------------  ---------------
13771     5      0.805517  5 Ne py                 8      0.328783  5 Ne py
13772
13773 Vector    6  Occ=0.000000D+00  E= 9.262763D-01  Symmetry=b1u
13774              MO Center= -9.9D-18, -7.2D-10, -1.5D-16, r^2= 1.1D+00
13775   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13776  ----- ------------  ---------------      ----- ------------  ---------------
13777     9      1.076378  5 Ne pz                 6     -0.786027  5 Ne pz
13778
13779 Vector    7  Occ=0.000000D+00  E= 9.262832D-01  Symmetry=b3u
13780              MO Center= -2.4D-26, -4.7D-29, -4.8D-29, r^2= 1.1D+00
13781   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13782  ----- ------------  ---------------      ----- ------------  ---------------
13783     7      1.076379  5 Ne px                 4     -0.786025  5 Ne px
13784
13785 Vector    8  Occ=0.000000D+00  E= 9.262901D-01  Symmetry=b2u
13786              MO Center=  1.0D-27,  2.8D-24,  1.8D-21, r^2= 1.1D+00
13787   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13788  ----- ------------  ---------------      ----- ------------  ---------------
13789     8      1.076379  5 Ne py                 5     -0.786023  5 Ne py
13790
13791 Vector    9  Occ=0.000000D+00  E= 1.191774D+00  Symmetry=ag
13792              MO Center= -6.4D-17, -1.6D-09,  1.1D-16, r^2= 9.3D-01
13793   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13794  ----- ------------  ---------------      ----- ------------  ---------------
13795     3      2.652509  5 Ne s                  2     -1.471929  5 Ne s
13796    10     -0.561626  5 Ne dxx               13     -0.561628  5 Ne dyy
13797    15     -0.561625  5 Ne dzz
13798
13799 Vector   10  Occ=0.000000D+00  E= 2.820240D+00  Symmetry=ag
13800              MO Center= -2.2D-18,  8.4D-11,  5.9D-17, r^2= 4.1D-01
13801   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13802  ----- ------------  ---------------      ----- ------------  ---------------
13803    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
13804    13     -0.258819  5 Ne dyy
13805
13806 Vector   11  Occ=0.000000D+00  E= 2.820240D+00  Symmetry=b2g
13807              MO Center=  3.6D-18,  1.8D-27,  5.0D-18, r^2= 4.1D-01
13808   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13809  ----- ------------  ---------------      ----- ------------  ---------------
13810    12      1.732051  5 Ne dxz
13811
13812 Vector   12  Occ=0.000000D+00  E= 2.820242D+00  Symmetry=b3g
13813              MO Center=  1.3D-19,  9.0D-10, -9.7D-18, r^2= 4.1D-01
13814   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13815  ----- ------------  ---------------      ----- ------------  ---------------
13816    14      1.732051  5 Ne dyz
13817
13818 Vector   13  Occ=0.000000D+00  E= 2.820244D+00  Symmetry=b1g
13819              MO Center= -4.1D-18,  1.7D-10, -9.0D-21, r^2= 4.1D-01
13820   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13821  ----- ------------  ---------------      ----- ------------  ---------------
13822    11      1.732051  5 Ne dxy
13823
13824 Vector   14  Occ=0.000000D+00  E= 2.820244D+00  Symmetry=ag
13825              MO Center= -1.6D-17,  1.2D-09, -8.1D-19, r^2= 4.1D-01
13826   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13827  ----- ------------  ---------------      ----- ------------  ---------------
13828    13      0.965924  5 Ne dyy               10     -0.707109  5 Ne dxx
13829    15     -0.258819  5 Ne dzz
13830
13831 Vector   15  Occ=0.000000D+00  E= 5.051740D+00  Symmetry=ag
13832              MO Center=  1.7D-19,  2.0D-11, -3.7D-18, r^2= 5.5D-01
13833   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
13834  ----- ------------  ---------------      ----- ------------  ---------------
13835     3      2.623037  5 Ne s                 10     -1.410362  5 Ne dxx
13836    13     -1.410362  5 Ne dyy               15     -1.410361  5 Ne dzz
13837     1     -0.438939  5 Ne s                  2      0.409438  5 Ne s
13838
13839
13840 center of mass
13841 --------------
13842 x =   0.00000000 y =   0.00000000 z =   0.00000000
13843
13844 moments of inertia (a.u.)
13845 ------------------
13846           0.000000000000           0.000000000000           0.000000000000
13847           0.000000000000           0.000000000000           0.000000000000
13848           0.000000000000           0.000000000000           0.000000000000
13849
13850     Multipole analysis of the density
13851     ---------------------------------
13852
13853     L   x y z        total         alpha         beta         nuclear
13854     -   - - -        -----         -----         ----         -------
13855     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
13856
13857     1   1 0 0      0.000000      0.000000      0.000000      0.000000
13858     1   0 1 0      0.000000      0.000000      0.000000      0.000000
13859     1   0 0 1      0.000000      0.000000      0.000000      0.000000
13860
13861     2   2 0 0     -3.187334     -1.593667     -1.593667      0.000000
13862     2   1 1 0      0.000000      0.000000      0.000000      0.000000
13863     2   1 0 1      0.000000      0.000000      0.000000      0.000000
13864     2   0 2 0     -3.187328     -1.593664     -1.593664      0.000000
13865     2   0 1 1      0.000000      0.000000      0.000000      0.000000
13866     2   0 0 2     -3.187339     -1.593670     -1.593670      0.000000
13867
13868                                NWChem TDDFT Module
13869                                -------------------
13870
13871
13872            General Information
13873            -------------------
13874           No. of orbitals :    30
13875            Alpha orbitals :    15
13876             Beta orbitals :    15
13877        Alpha frozen cores :     0
13878         Beta frozen cores :     0
13879     Alpha frozen virtuals :     0
13880      Beta frozen virtuals :     0
13881         Spin multiplicity :     1
13882    Number of AO functions :    15
13883        Use of symmetry is : off
13884      Symmetry adaption is : on
13885         Schwarz screening : 0.10D-07
13886
13887              XC Information
13888              --------------
13889                  B3LYP Method XC Potential
13890              Hartree-Fock (Exact) Exchange   0.53
13891             Becke 1988 Exchange Functional   0.47
13892       Lee-Yang-Parr Correlation Functional   0.73
13893
13894             TDDFT Information
13895             -----------------
13896          Calculation type : Tamm-Dancoff TDDFT
13897         Wavefunction type : Restricted singlets & triplets
13898          No. of electrons :    10
13899           Alpha electrons :     5
13900            Beta electrons :     5
13901              No. of roots :     1
13902          Max subspacesize :  4200
13903            Max iterations :   100
13904               Target root :     1
13905           Target symmetry : none
13906      Symmetry restriction : off
13907                 Algorithm : Optimal
13908        Davidson threshold : 0.10D-03
13909
13910            Memory Information
13911            ------------------
13912          Available GA space size is          26214175 doubles
13913          Available MA space size is          26213013 doubles
13914          Length of a trial vector is           50
13915          Algorithm : Incore multiple tensor contraction
13916          Estimated peak GA usage is            632525 doubles
13917          Estimated peak MA usage is               600 doubles
13918
13919    1 smallest eigenvalue differences (eV)
13920--------------------------------------------------------
13921  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
13922--------------------------------------------------------
13923    1    1    5    6 b3g      -0.687     0.926    43.894
13924--------------------------------------------------------
13925
13926  Entering Davidson iterations
13927  Restricted singlet excited states
13928
13929  Iter   NTrls   NConv    DeltaV     DeltaE      Time
13930  ----  ------  ------  ---------  ---------  ---------
13931    1      1       0     0.14E-01   0.10+100        0.1
13932    2      2       0     0.34E-01   0.72E-03        0.1
13933    3      3       0     0.32E-02   0.57E-02        0.1
13934    4      4       1     0.37E-08   0.32E-06        0.1
13935  ----  ------  ------  ---------  ---------  ---------
13936  Convergence criterion met
13937
13938  Ground state ag       -128.809329467871 a.u.
13939
13940  ----------------------------------------------------------------------------
13941  Root   1 singlet b3g            1.286931753 a.u.               35.0192 eV
13942  ----------------------------------------------------------------------------
13943     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
13944     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
13945     Transition Moments   YY  0.00000  YZ  0.00044  ZZ  0.00000
13946     Dipole Oscillator Strength                         0.00000
13947
13948     Occ.    3  b1u ---  Virt.    8  b2u    0.70659
13949     Occ.    5  b2u ---  Virt.    6  b1u   -0.70763
13950
13951              Target root =      1
13952          Target symmetry = none
13953      Ground state energy =   -128.809329467871
13954        Excitation energy =      1.286931753378
13955     Excited state energy =   -127.522397714492
13956
13957
13958    1 smallest eigenvalue differences (eV)
13959--------------------------------------------------------
13960  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
13961--------------------------------------------------------
13962    1    1    5    6 b3g      -0.687     0.926    43.894
13963--------------------------------------------------------
13964
13965  Entering Davidson iterations
13966  Restricted triplet excited states
13967
13968  Iter   NTrls   NConv    DeltaV     DeltaE      Time
13969  ----  ------  ------  ---------  ---------  ---------
13970    1      1       0     0.27E-01   0.10+100        0.1
13971    2      2       0     0.75E-01   0.24E-01        0.1
13972    3      3       0     0.67E-02   0.15E-02        0.1
13973    4      4       1     0.65E-09   0.14E-05        0.1
13974  ----  ------  ------  ---------  ---------  ---------
13975  Convergence criterion met
13976
13977  Ground state ag       -128.809329467871 a.u.
13978
13979  ----------------------------------------------------------------------------
13980  Root   1 triplet b3g            1.236459201 a.u.               33.6458 eV
13981  ----------------------------------------------------------------------------
13982     Transition Moments                    Spin forbidden
13983     Oscillator Strength                   Spin forbidden
13984
13985     Occ.    3  b1u ---  Virt.    8  b2u   -0.70696
13986     Occ.    5  b2u ---  Virt.    6  b1u   -0.70723
13987
13988              Target root =      1
13989          Target symmetry = none
13990      Ground state energy =   -128.809329467871
13991        Excitation energy =      1.236459200568
13992     Excited state energy =   -127.572870267302
13993
13994
13995 Task  times  cpu:        1.5s     wall:        1.5s
13996
13997
13998                                NWChem Input Module
13999                                -------------------
14000
14001
14002
14003                                 NWChem DFT Module
14004                                 -----------------
14005
14006
14007
14008
14009 Summary of "ao basis" -> "ao basis" (cartesian)
14010 ------------------------------------------------------------------------------
14011       Tag                 Description            Shells   Functions and Types
14012 ---------------- ------------------------------  ------  ---------------------
14013 Ne                      user specified              6       15   3s2p1d
14014
14015
14016      Symmetry analysis of basis
14017      --------------------------
14018
14019        ag          6
14020        au          0
14021        b1g         1
14022        b1u         2
14023        b2g         1
14024        b2u         2
14025        b3g         1
14026        b3u         2
14027
14028  Caching 1-el integrals
14029
14030            General Information
14031            -------------------
14032          SCF calculation type: DFT
14033          Wavefunction type:  closed shell.
14034          No. of atoms     :     5
14035          No. of electrons :    10
14036           Alpha electrons :     5
14037            Beta electrons :     5
14038          Charge           :     0
14039          Spin multiplicity:     1
14040          Use of symmetry is: off; symmetry adaption is: on
14041          Maximum number of iterations:  30
14042          AO basis - number of functions:    15
14043                     number of shells:     6
14044          Convergence on energy requested: 1.00D-06
14045          Convergence on density requested: 1.00D-05
14046          Convergence on gradient requested: 5.00D-04
14047
14048              XC Information
14049              --------------
14050                         B3LYP Method XC Potential
14051                     Hartree-Fock (Exact) Exchange  0.200
14052                        Slater Exchange Functional  0.800 local
14053                    Becke 1988 Exchange Functional  0.720 non-local
14054              Lee-Yang-Parr Correlation Functional  0.810
14055                  VWN I RPA Correlation Functional  0.190 local
14056
14057             Grid Information
14058             ----------------
14059          Grid used for XC integration:  medium
14060          Radial quadrature: Mura-Knowles
14061          Angular quadrature: Lebedev.
14062          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
14063          ---              ---------- --------- --------- ---------
14064          bq                  0.00        0           0.0         0
14065          Ne                  0.50       49           3.0       434
14066          Grid pruning is: on
14067          Number of quadrature shells:    49
14068          Spatial weights used:  Erf1
14069
14070          Convergence Information
14071          -----------------------
14072          Convergence aids based upon iterative change in
14073          total energy or number of iterations.
14074          Levelshifting, if invoked, occurs when the
14075          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
14076          DIIS, if invoked, will attempt to extrapolate
14077          using up to (NFOCK): 10 stored Fock matrices.
14078
14079                    Damping( 0%)  Levelshifting(0.5)       DIIS
14080                  --------------- ------------------- ---------------
14081          dE  on:    start            ASAP                start
14082          dE off:    2 iters         30 iters            30 iters
14083
14084
14085      Screening Tolerance Information
14086      -------------------------------
14087          Density screening/tol_rho: 1.00D-10
14088          AO Gaussian exp screening on grid/accAOfunc:  14
14089          CD Gaussian exp screening on grid/accCDfunc:  20
14090          XC Gaussian exp screening on grid/accXCfunc:  20
14091          Schwarz screening/accCoul: 1.00D-08
14092
14093
14094      Superposition of Atomic Density Guess
14095      -------------------------------------
14096
14097 Sum of atomic energies:        -128.50462544
14098
14099      Non-variational initial energy
14100      ------------------------------
14101
14102 Total energy =    -128.504625
14103 1-e energy   =    -182.542959
14104 2-e energy   =      54.038334
14105 HOMO         =      -0.852608
14106 LUMO         =       1.078252
14107
14108
14109      Symmetry analysis of molecular orbitals - initial
14110      -------------------------------------------------
14111
14112  Numbering of irreducible representations:
14113
14114     1 ag          2 au          3 b1g         4 b1u         5 b2g
14115     6 b2u         7 b3g         8 b3u
14116
14117  Orbital symmetries:
14118
14119     1 ag          2 ag          3 b1u         4 b3u         5 b2u
14120     6 b1u         7 b3u         8 b2u         9 ag         10 ag
14121    11 b2g        12 b3g        13 b1g        14 ag         15 ag
14122
14123   Time after variat. SCF:     42.5
14124   Time prior to 1st pass:     42.5
14125
14126 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
14127 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
14128 Max. records in memory =      9        Max. recs in file   = *********
14129
14130
14131           Memory utilization after 1st SCF pass:
14132           Heap Space remaining (MW):       13.00            12995161
14133          Stack Space remaining (MW):       13.11            13106992
14134
14135   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
14136 ---------------- ----- ----------------- --------- --------- ---------  ------
14137 d= 0,ls=0.0,diis     1   -128.9476256004 -1.29D+02  5.67D-03  5.90D-02    42.6
14138 d= 0,ls=0.0,diis     2   -128.9482231888 -5.98D-04  2.86D-03  3.94D-03    42.6
14139 d= 0,ls=0.0,diis     3   -128.9483025765 -7.94D-05  1.32D-03  2.81D-03    42.7
14140 d= 0,ls=0.0,diis     4   -128.9485032546 -2.01D-04  2.76D-06  2.26D-09    42.8
14141 d= 0,ls=0.0,diis     5   -128.9485032549 -2.48D-10  2.42D-07  9.96D-11    42.9
14142
14143
14144         Total DFT energy =     -128.948503254857
14145      One electron energy =     -182.419111088566
14146           Coulomb energy =       65.955772546355
14147    Exchange-Corr. energy =      -12.485164712645
14148 Nuclear repulsion energy =        0.000000000000
14149
14150 Numeric. integr. density =        9.999999373270
14151
14152     Total iterative time =      0.4s
14153
14154
14155
14156                  Occupations of the irreducible representations
14157                  ----------------------------------------------
14158
14159                     irrep           alpha         beta
14160                     --------     --------     --------
14161                     ag                2.0          2.0
14162                     au                0.0          0.0
14163                     b1g               0.0          0.0
14164                     b1u               1.0          1.0
14165                     b2g               0.0          0.0
14166                     b2u               1.0          1.0
14167                     b3g               0.0          0.0
14168                     b3u               1.0          1.0
14169
14170
14171                       DFT Final Molecular Orbital Analysis
14172                       ------------------------------------
14173
14174 Vector    1  Occ=2.000000D+00  E=-3.097122D+01  Symmetry=ag
14175              MO Center= -2.3D-20,  1.8D-12, -1.5D-19, r^2= 9.5D-03
14176   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14177  ----- ------------  ---------------      ----- ------------  ---------------
14178     1      0.999269  5 Ne s
14179
14180 Vector    2  Occ=2.000000D+00  E=-1.453453D+00  Symmetry=ag
14181              MO Center= -8.3D-37, -1.5D-27,  2.1D-34, r^2= 2.7D-01
14182   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14183  ----- ------------  ---------------      ----- ------------  ---------------
14184     2      0.568431  5 Ne s                  3      0.521966  5 Ne s
14185     1     -0.259487  5 Ne s
14186
14187 Vector    3  Occ=2.000000D+00  E=-5.690474D-01  Symmetry=b1u
14188              MO Center= -1.2D-17, -2.8D-10,  4.9D-17, r^2= 3.5D-01
14189   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14190  ----- ------------  ---------------      ----- ------------  ---------------
14191     6      0.804598  5 Ne pz                 9      0.330041  5 Ne pz
14192
14193 Vector    4  Occ=2.000000D+00  E=-5.690453D-01  Symmetry=b3u
14194              MO Center= -1.6D-17, -3.1D-10,  2.5D-18, r^2= 3.5D-01
14195   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14196  ----- ------------  ---------------      ----- ------------  ---------------
14197     4      0.804600  5 Ne px                 7      0.330039  5 Ne px
14198
14199 Vector    5  Occ=2.000000D+00  E=-5.690432D-01  Symmetry=b2u
14200              MO Center=  4.2D-21, -8.7D-13, -4.8D-21, r^2= 3.5D-01
14201   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14202  ----- ------------  ---------------      ----- ------------  ---------------
14203     5      0.804602  5 Ne py                 8      0.330037  5 Ne py
14204
14205 Vector    6  Occ=0.000000D+00  E= 8.223102D-01  Symmetry=b1u
14206              MO Center=  2.3D-33,  5.1D-26,  6.1D-20, r^2= 1.1D+00
14207   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14208  ----- ------------  ---------------      ----- ------------  ---------------
14209     9      1.075994  5 Ne pz                 6     -0.786964  5 Ne pz
14210
14211 Vector    7  Occ=0.000000D+00  E= 8.223173D-01  Symmetry=b3u
14212              MO Center= -2.3D-16, -1.3D-09, -4.5D-18, r^2= 1.1D+00
14213   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14214  ----- ------------  ---------------      ----- ------------  ---------------
14215     7      1.075995  5 Ne px                 4     -0.786962  5 Ne px
14216
14217 Vector    8  Occ=0.000000D+00  E= 8.223244D-01  Symmetry=b2u
14218              MO Center= -7.4D-21, -9.7D-13,  2.7D-27, r^2= 1.1D+00
14219   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14220  ----- ------------  ---------------      ----- ------------  ---------------
14221     8      1.075996  5 Ne py                 5     -0.786961  5 Ne py
14222
14223 Vector    9  Occ=0.000000D+00  E= 1.092067D+00  Symmetry=ag
14224              MO Center=  2.5D-16, -3.3D-27, -5.2D-17, r^2= 9.3D-01
14225   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14226  ----- ------------  ---------------      ----- ------------  ---------------
14227     3      2.629132  5 Ne s                  2     -1.477262  5 Ne s
14228    10     -0.550091  5 Ne dxx               13     -0.550092  5 Ne dyy
14229    15     -0.550089  5 Ne dzz
14230
14231 Vector   10  Occ=0.000000D+00  E= 2.675867D+00  Symmetry=ag
14232              MO Center= -3.1D-18, -3.4D-30,  2.1D-18, r^2= 4.1D-01
14233   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14234  ----- ------------  ---------------      ----- ------------  ---------------
14235    15      0.965928  5 Ne dzz               10     -0.707104  5 Ne dxx
14236    13     -0.258821  5 Ne dyy
14237
14238 Vector   11  Occ=0.000000D+00  E= 2.675867D+00  Symmetry=b2g
14239              MO Center=  1.2D-17,  1.4D-27,  2.0D-18, r^2= 4.1D-01
14240   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14241  ----- ------------  ---------------      ----- ------------  ---------------
14242    12      1.732051  5 Ne dxz
14243
14244 Vector   12  Occ=0.000000D+00  E= 2.675869D+00  Symmetry=b3g
14245              MO Center= -3.4D-20,  2.8D-10, -5.0D-28, r^2= 4.1D-01
14246   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14247  ----- ------------  ---------------      ----- ------------  ---------------
14248    14      1.732051  5 Ne dyz
14249
14250 Vector   13  Occ=0.000000D+00  E= 2.675871D+00  Symmetry=b1g
14251              MO Center=  6.3D-26,  1.6D-09, -5.3D-21, r^2= 4.1D-01
14252   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14253  ----- ------------  ---------------      ----- ------------  ---------------
14254    11      1.732051  5 Ne dxy
14255
14256 Vector   14  Occ=0.000000D+00  E= 2.675871D+00  Symmetry=ag
14257              MO Center= -6.6D-18,  4.1D-29,  1.6D-18, r^2= 4.1D-01
14258   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14259  ----- ------------  ---------------      ----- ------------  ---------------
14260    13      0.965924  5 Ne dyy               10     -0.707110  5 Ne dxx
14261    15     -0.258818  5 Ne dzz
14262
14263 Vector   15  Occ=0.000000D+00  E= 4.849191D+00  Symmetry=ag
14264              MO Center=  1.2D-17,  7.4D-28,  4.1D-20, r^2= 5.6D-01
14265   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14266  ----- ------------  ---------------      ----- ------------  ---------------
14267     3      2.644025  5 Ne s                 10     -1.414915  5 Ne dxx
14268    13     -1.414915  5 Ne dyy               15     -1.414914  5 Ne dzz
14269     1     -0.439562  5 Ne s                  2      0.396703  5 Ne s
14270
14271
14272 center of mass
14273 --------------
14274 x =   0.00000000 y =   0.00000000 z =   0.00000000
14275
14276 moments of inertia (a.u.)
14277 ------------------
14278           0.000000000000           0.000000000000           0.000000000000
14279           0.000000000000           0.000000000000           0.000000000000
14280           0.000000000000           0.000000000000           0.000000000000
14281
14282     Multipole analysis of the density
14283     ---------------------------------
14284
14285     L   x y z        total         alpha         beta         nuclear
14286     -   - - -        -----         -----         ----         -------
14287     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
14288
14289     1   1 0 0      0.000000      0.000000      0.000000      0.000000
14290     1   0 1 0      0.000000      0.000000      0.000000      0.000000
14291     1   0 0 1      0.000000      0.000000      0.000000      0.000000
14292
14293     2   2 0 0     -3.198590     -1.599295     -1.599295      0.000000
14294     2   1 1 0      0.000000      0.000000      0.000000      0.000000
14295     2   1 0 1      0.000000      0.000000      0.000000      0.000000
14296     2   0 2 0     -3.198584     -1.599292     -1.599292      0.000000
14297     2   0 1 1      0.000000      0.000000      0.000000      0.000000
14298     2   0 0 2     -3.198596     -1.599298     -1.599298      0.000000
14299
14300                                NWChem TDDFT Module
14301                                -------------------
14302
14303
14304            General Information
14305            -------------------
14306           No. of orbitals :    30
14307            Alpha orbitals :    15
14308             Beta orbitals :    15
14309        Alpha frozen cores :     0
14310         Beta frozen cores :     0
14311     Alpha frozen virtuals :     0
14312      Beta frozen virtuals :     0
14313         Spin multiplicity :     1
14314    Number of AO functions :    15
14315        Use of symmetry is : off
14316      Symmetry adaption is : on
14317         Schwarz screening : 0.10D-07
14318
14319              XC Information
14320              --------------
14321                  B3LYP Method XC Potential
14322              Hartree-Fock (Exact) Exchange   0.20
14323                 Slater Exchange Functional   0.80 local
14324             Becke 1988 Exchange Functional   0.72 non-local
14325       Lee-Yang-Parr Correlation Functional   0.81
14326           VWN I RPA Correlation Functional   0.19 local
14327
14328             TDDFT Information
14329             -----------------
14330          Calculation type : Tamm-Dancoff TDDFT
14331         Wavefunction type : Restricted singlets & triplets
14332          No. of electrons :    10
14333           Alpha electrons :     5
14334            Beta electrons :     5
14335              No. of roots :     1
14336          Max subspacesize :  4200
14337            Max iterations :   100
14338               Target root :     1
14339           Target symmetry : none
14340      Symmetry restriction : off
14341                 Algorithm : Optimal
14342        Davidson threshold : 0.10D-03
14343
14344            Memory Information
14345            ------------------
14346          Available GA space size is          26214175 doubles
14347          Available MA space size is          26213013 doubles
14348          Length of a trial vector is           50
14349          Algorithm : Incore multiple tensor contraction
14350          Estimated peak GA usage is            632525 doubles
14351          Estimated peak MA usage is               600 doubles
14352
14353    1 smallest eigenvalue differences (eV)
14354--------------------------------------------------------
14355  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
14356--------------------------------------------------------
14357    1    1    5    6 b3g      -0.569     0.822    37.861
14358--------------------------------------------------------
14359
14360  Entering Davidson iterations
14361  Restricted singlet excited states
14362
14363  Iter   NTrls   NConv    DeltaV     DeltaE      Time
14364  ----  ------  ------  ---------  ---------  ---------
14365    1      1       0     0.14E-01   0.10+100        0.2
14366    2      2       0     0.49E-01   0.15E-02        0.2
14367    3      3       0     0.37E-03   0.40E-02        0.2
14368    4      4       1     0.22E-07   0.43E-08        0.2
14369  ----  ------  ------  ---------  ---------  ---------
14370  Convergence criterion met
14371
14372  Ground state ag       -128.948503254857 a.u.
14373
14374  ----------------------------------------------------------------------------
14375  Root   1 singlet b3g            1.268236905 a.u.               34.5105 eV
14376  ----------------------------------------------------------------------------
14377     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
14378     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
14379     Transition Moments   YY  0.00000  YZ  0.00051  ZZ  0.00000
14380     Dipole Oscillator Strength                         0.00000
14381
14382     Occ.    3  b1u ---  Virt.    8  b2u    0.70650
14383     Occ.    5  b2u ---  Virt.    6  b1u   -0.70771
14384
14385              Target root =      1
14386          Target symmetry = none
14387      Ground state energy =   -128.948503254857
14388        Excitation energy =      1.268236904704
14389     Excited state energy =   -127.680266350152
14390
14391
14392    1 smallest eigenvalue differences (eV)
14393--------------------------------------------------------
14394  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
14395--------------------------------------------------------
14396    1    1    5    6 b3g      -0.569     0.822    37.861
14397--------------------------------------------------------
14398
14399  Entering Davidson iterations
14400  Restricted triplet excited states
14401
14402  Iter   NTrls   NConv    DeltaV     DeltaE      Time
14403  ----  ------  ------  ---------  ---------  ---------
14404    1      1       0     0.26E-01   0.10+100        0.2
14405    2      2       0     0.23E-01   0.25E-01        0.2
14406    3      3       0     0.83E-03   0.16E-03        0.2
14407    4      4       1     0.31E-09   0.22E-07        0.2
14408  ----  ------  ------  ---------  ---------  ---------
14409  Convergence criterion met
14410
14411  Ground state ag       -128.948503254857 a.u.
14412
14413  ----------------------------------------------------------------------------
14414  Root   1 triplet b3g            1.218742318 a.u.               33.1637 eV
14415  ----------------------------------------------------------------------------
14416     Transition Moments                    Spin forbidden
14417     Oscillator Strength                   Spin forbidden
14418
14419     Occ.    3  b1u ---  Virt.    8  b2u   -0.70696
14420     Occ.    5  b2u ---  Virt.    6  b1u   -0.70724
14421
14422              Target root =      1
14423          Target symmetry = none
14424      Ground state energy =   -128.948503254857
14425        Excitation energy =      1.218742317681
14426     Excited state energy =   -127.729760937176
14427
14428
14429 Task  times  cpu:        1.7s     wall:        1.7s
14430
14431
14432                                NWChem Input Module
14433                                -------------------
14434
14435
14436
14437                                 NWChem DFT Module
14438                                 -----------------
14439
14440
14441
14442
14443 Summary of "ao basis" -> "ao basis" (cartesian)
14444 ------------------------------------------------------------------------------
14445       Tag                 Description            Shells   Functions and Types
14446 ---------------- ------------------------------  ------  ---------------------
14447 Ne                      user specified              6       15   3s2p1d
14448
14449
14450      Symmetry analysis of basis
14451      --------------------------
14452
14453        ag          6
14454        au          0
14455        b1g         1
14456        b1u         2
14457        b2g         1
14458        b2u         2
14459        b3g         1
14460        b3u         2
14461
14462  Caching 1-el integrals
14463
14464            General Information
14465            -------------------
14466          SCF calculation type: DFT
14467          Wavefunction type:  closed shell.
14468          No. of atoms     :     5
14469          No. of electrons :    10
14470           Alpha electrons :     5
14471            Beta electrons :     5
14472          Charge           :     0
14473          Spin multiplicity:     1
14474          Use of symmetry is: off; symmetry adaption is: on
14475          Maximum number of iterations:  30
14476          AO basis - number of functions:    15
14477                     number of shells:     6
14478          Convergence on energy requested: 1.00D-06
14479          Convergence on density requested: 1.00D-05
14480          Convergence on gradient requested: 5.00D-04
14481
14482              XC Information
14483              --------------
14484                        B3P86 Method XC Functional
14485                     Hartree-Fock (Exact) Exchange  0.200
14486                        Slater Exchange Functional  0.800 local
14487                    Becke 1988 Exchange Functional  0.720 non-local
14488                Perdew 1986 Correlation Functional  0.810 non-local
14489                  VWN I RPA Correlation Functional  1.000 local
14490
14491             Grid Information
14492             ----------------
14493          Grid used for XC integration:  medium
14494          Radial quadrature: Mura-Knowles
14495          Angular quadrature: Lebedev.
14496          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
14497          ---              ---------- --------- --------- ---------
14498          bq                  0.00        0           0.0         0
14499          Ne                  0.50       49           3.0       434
14500          Grid pruning is: on
14501          Number of quadrature shells:    49
14502          Spatial weights used:  Erf1
14503
14504          Convergence Information
14505          -----------------------
14506          Convergence aids based upon iterative change in
14507          total energy or number of iterations.
14508          Levelshifting, if invoked, occurs when the
14509          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
14510          DIIS, if invoked, will attempt to extrapolate
14511          using up to (NFOCK): 10 stored Fock matrices.
14512
14513                    Damping( 0%)  Levelshifting(0.5)       DIIS
14514                  --------------- ------------------- ---------------
14515          dE  on:    start            ASAP                start
14516          dE off:    2 iters         30 iters            30 iters
14517
14518
14519      Screening Tolerance Information
14520      -------------------------------
14521          Density screening/tol_rho: 1.00D-10
14522          AO Gaussian exp screening on grid/accAOfunc:  14
14523          CD Gaussian exp screening on grid/accCDfunc:  20
14524          XC Gaussian exp screening on grid/accXCfunc:  20
14525          Schwarz screening/accCoul: 1.00D-08
14526
14527
14528      Superposition of Atomic Density Guess
14529      -------------------------------------
14530
14531 Sum of atomic energies:        -128.50462544
14532
14533      Non-variational initial energy
14534      ------------------------------
14535
14536 Total energy =    -128.504625
14537 1-e energy   =    -182.542959
14538 2-e energy   =      54.038334
14539 HOMO         =      -0.852608
14540 LUMO         =       1.078252
14541
14542
14543      Symmetry analysis of molecular orbitals - initial
14544      -------------------------------------------------
14545
14546  Numbering of irreducible representations:
14547
14548     1 ag          2 au          3 b1g         4 b1u         5 b2g
14549     6 b2u         7 b3g         8 b3u
14550
14551  Orbital symmetries:
14552
14553     1 ag          2 ag          3 b1u         4 b3u         5 b2u
14554     6 b1u         7 b3u         8 b2u         9 ag         10 ag
14555    11 b2g        12 b3g        13 b1g        14 ag         15 ag
14556
14557   Time after variat. SCF:     44.2
14558   Time prior to 1st pass:     44.2
14559
14560 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
14561 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
14562 Max. records in memory =      9        Max. recs in file   = *********
14563
14564
14565           Memory utilization after 1st SCF pass:
14566           Heap Space remaining (MW):       13.00            12995161
14567          Stack Space remaining (MW):       13.11            13106992
14568
14569   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
14570 ---------------- ----- ----------------- --------- --------- ---------  ------
14571 d= 0,ls=0.0,diis     1   -129.1178593423 -1.29D+02  4.77D-03  5.16D-02    44.3
14572 d= 0,ls=0.0,diis     2   -129.1183627958 -5.03D-04  2.41D-03  2.80D-03    44.4
14573 d= 0,ls=0.0,diis     3   -129.1184217938 -5.90D-05  1.11D-03  1.97D-03    44.4
14574 d= 0,ls=0.0,diis     4   -129.1185628374 -1.41D-04  2.82D-06  1.84D-09    44.5
14575 d= 0,ls=0.0,diis     5   -129.1185628376 -1.84D-10  1.91D-07  6.43D-11    44.6
14576
14577
14578         Total DFT energy =     -129.118562837576
14579      One electron energy =     -182.435641114367
14580           Coulomb energy =       65.974768714488
14581    Exchange-Corr. energy =      -12.657690437696
14582 Nuclear repulsion energy =        0.000000000000
14583
14584 Numeric. integr. density =        9.999999375300
14585
14586     Total iterative time =      0.4s
14587
14588
14589
14590                  Occupations of the irreducible representations
14591                  ----------------------------------------------
14592
14593                     irrep           alpha         beta
14594                     --------     --------     --------
14595                     ag                2.0          2.0
14596                     au                0.0          0.0
14597                     b1g               0.0          0.0
14598                     b1u               1.0          1.0
14599                     b2g               0.0          0.0
14600                     b2u               1.0          1.0
14601                     b3g               0.0          0.0
14602                     b3u               1.0          1.0
14603
14604
14605                       DFT Final Molecular Orbital Analysis
14606                       ------------------------------------
14607
14608 Vector    1  Occ=2.000000D+00  E=-3.097712D+01  Symmetry=ag
14609              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.5D-03
14610   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14611  ----- ------------  ---------------      ----- ------------  ---------------
14612     1      0.999341  5 Ne s
14613
14614 Vector    2  Occ=2.000000D+00  E=-1.478825D+00  Symmetry=ag
14615              MO Center= -1.3D-17,  2.7D-09,  1.2D-17, r^2= 2.7D-01
14616   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14617  ----- ------------  ---------------      ----- ------------  ---------------
14618     2      0.568973  5 Ne s                  3      0.518105  5 Ne s
14619     1     -0.259042  5 Ne s
14620
14621 Vector    3  Occ=2.000000D+00  E=-5.898843D-01  Symmetry=b1u
14622              MO Center= -3.4D-18, -3.5D-10, -6.0D-17, r^2= 3.5D-01
14623   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14624  ----- ------------  ---------------      ----- ------------  ---------------
14625     6      0.804994  5 Ne pz                 9      0.329500  5 Ne pz
14626
14627 Vector    4  Occ=2.000000D+00  E=-5.898822D-01  Symmetry=b3u
14628              MO Center=  3.2D-17, -3.5D-10,  8.1D-18, r^2= 3.5D-01
14629   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14630  ----- ------------  ---------------      ----- ------------  ---------------
14631     4      0.804996  5 Ne px                 7      0.329498  5 Ne px
14632
14633 Vector    5  Occ=2.000000D+00  E=-5.898801D-01  Symmetry=b2u
14634              MO Center= -8.1D-20, -2.8D-09,  2.6D-20, r^2= 3.5D-01
14635   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14636  ----- ------------  ---------------      ----- ------------  ---------------
14637     5      0.804997  5 Ne py                 8      0.329495  5 Ne py
14638
14639 Vector    6  Occ=0.000000D+00  E= 8.130864D-01  Symmetry=b1u
14640              MO Center=  4.5D-33, -1.6D-26, -6.3D-18, r^2= 1.1D+00
14641   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14642  ----- ------------  ---------------      ----- ------------  ---------------
14643     9      1.076160  5 Ne pz                 6     -0.786559  5 Ne pz
14644
14645 Vector    7  Occ=0.000000D+00  E= 8.130935D-01  Symmetry=b3u
14646              MO Center= -1.0D-16, -1.8D-09,  2.6D-17, r^2= 1.1D+00
14647   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14648  ----- ------------  ---------------      ----- ------------  ---------------
14649     7      1.076161  5 Ne px                 4     -0.786558  5 Ne px
14650
14651 Vector    8  Occ=0.000000D+00  E= 8.131007D-01  Symmetry=b2u
14652              MO Center= -1.5D-20,  1.2D-10,  1.7D-26, r^2= 1.1D+00
14653   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14654  ----- ------------  ---------------      ----- ------------  ---------------
14655     8      1.076162  5 Ne py                 5     -0.786556  5 Ne py
14656
14657 Vector    9  Occ=0.000000D+00  E= 1.075213D+00  Symmetry=ag
14658              MO Center=  8.2D-17, -8.9D-25,  6.1D-17, r^2= 9.3D-01
14659   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14660  ----- ------------  ---------------      ----- ------------  ---------------
14661     3      2.626074  5 Ne s                  2     -1.477426  5 Ne s
14662    10     -0.548286  5 Ne dxx               13     -0.548288  5 Ne dyy
14663    15     -0.548285  5 Ne dzz
14664
14665 Vector   10  Occ=0.000000D+00  E= 2.647964D+00  Symmetry=ag
14666              MO Center=  1.8D-18, -1.9D-26, -6.0D-18, r^2= 4.1D-01
14667   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14668  ----- ------------  ---------------      ----- ------------  ---------------
14669    15      0.965928  5 Ne dzz               10     -0.707103  5 Ne dxx
14670    13     -0.258822  5 Ne dyy
14671
14672 Vector   11  Occ=0.000000D+00  E= 2.647964D+00  Symmetry=b2g
14673              MO Center=  3.5D-18,  3.2D-28, -3.4D-17, r^2= 4.1D-01
14674   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14675  ----- ------------  ---------------      ----- ------------  ---------------
14676    12      1.732051  5 Ne dxz
14677
14678 Vector   12  Occ=0.000000D+00  E= 2.647966D+00  Symmetry=b3g
14679              MO Center= -1.1D-19,  3.5D-10,  1.4D-20, r^2= 4.1D-01
14680   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14681  ----- ------------  ---------------      ----- ------------  ---------------
14682    14      1.732051  5 Ne dyz
14683
14684 Vector   13  Occ=0.000000D+00  E= 2.647967D+00  Symmetry=b1g
14685              MO Center= -3.0D-25,  2.1D-09, -4.9D-20, r^2= 4.1D-01
14686   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14687  ----- ------------  ---------------      ----- ------------  ---------------
14688    11      1.732051  5 Ne dxy
14689
14690 Vector   14  Occ=0.000000D+00  E= 2.647968D+00  Symmetry=ag
14691              MO Center= -7.6D-18, -5.4D-26, -1.1D-18, r^2= 4.1D-01
14692   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14693  ----- ------------  ---------------      ----- ------------  ---------------
14694    13      0.965924  5 Ne dyy               10     -0.707111  5 Ne dxx
14695    15     -0.258816  5 Ne dzz
14696
14697 Vector   15  Occ=0.000000D+00  E= 4.830389D+00  Symmetry=ag
14698              MO Center=  6.2D-18,  5.4D-27, -7.7D-20, r^2= 5.6D-01
14699   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
14700  ----- ------------  ---------------      ----- ------------  ---------------
14701     3      2.647821  5 Ne s                 10     -1.415611  5 Ne dxx
14702    13     -1.415612  5 Ne dyy               15     -1.415611  5 Ne dzz
14703     1     -0.439658  5 Ne s                  2      0.395314  5 Ne s
14704
14705
14706 center of mass
14707 --------------
14708 x =   0.00000000 y =   0.00000000 z =   0.00000000
14709
14710 moments of inertia (a.u.)
14711 ------------------
14712           0.000000000000           0.000000000000           0.000000000000
14713           0.000000000000           0.000000000000           0.000000000000
14714           0.000000000000           0.000000000000           0.000000000000
14715
14716     Multipole analysis of the density
14717     ---------------------------------
14718
14719     L   x y z        total         alpha         beta         nuclear
14720     -   - - -        -----         -----         ----         -------
14721     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
14722
14723     1   1 0 0      0.000000      0.000000      0.000000      0.000000
14724     1   0 1 0      0.000000      0.000000      0.000000      0.000000
14725     1   0 0 1      0.000000      0.000000      0.000000      0.000000
14726
14727     2   2 0 0     -3.194940     -1.597470     -1.597470      0.000000
14728     2   1 1 0      0.000000      0.000000      0.000000      0.000000
14729     2   1 0 1      0.000000      0.000000      0.000000      0.000000
14730     2   0 2 0     -3.194934     -1.597467     -1.597467      0.000000
14731     2   0 1 1      0.000000      0.000000      0.000000      0.000000
14732     2   0 0 2     -3.194946     -1.597473     -1.597473      0.000000
14733
14734                                NWChem TDDFT Module
14735                                -------------------
14736
14737
14738            General Information
14739            -------------------
14740           No. of orbitals :    30
14741            Alpha orbitals :    15
14742             Beta orbitals :    15
14743        Alpha frozen cores :     0
14744         Beta frozen cores :     0
14745     Alpha frozen virtuals :     0
14746      Beta frozen virtuals :     0
14747         Spin multiplicity :     1
14748    Number of AO functions :    15
14749        Use of symmetry is : off
14750      Symmetry adaption is : on
14751         Schwarz screening : 0.10D-07
14752
14753              XC Information
14754              --------------
14755                 B3P86 Method XC Functional
14756              Hartree-Fock (Exact) Exchange   0.20
14757                 Slater Exchange Functional   0.80 local
14758             Becke 1988 Exchange Functional   0.72 non-local
14759         Perdew 1986 Correlation Functional   0.81 non-local
14760           VWN I RPA Correlation Functional   1.00 local
14761
14762             TDDFT Information
14763             -----------------
14764          Calculation type : Tamm-Dancoff TDDFT
14765         Wavefunction type : Restricted singlets & triplets
14766          No. of electrons :    10
14767           Alpha electrons :     5
14768            Beta electrons :     5
14769              No. of roots :     1
14770          Max subspacesize :  4200
14771            Max iterations :   100
14772               Target root :     1
14773           Target symmetry : none
14774      Symmetry restriction : off
14775                 Algorithm : Optimal
14776        Davidson threshold : 0.10D-03
14777
14778            Memory Information
14779            ------------------
14780          Available GA space size is          26214175 doubles
14781          Available MA space size is          26213013 doubles
14782          Length of a trial vector is           50
14783          Algorithm : Incore multiple tensor contraction
14784          Estimated peak GA usage is            632525 doubles
14785          Estimated peak MA usage is               600 doubles
14786
14787    1 smallest eigenvalue differences (eV)
14788--------------------------------------------------------
14789  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
14790--------------------------------------------------------
14791    1    1    5    6 b3g      -0.590     0.813    38.177
14792--------------------------------------------------------
14793
14794  Entering Davidson iterations
14795  Restricted singlet excited states
14796
14797  Iter   NTrls   NConv    DeltaV     DeltaE      Time
14798  ----  ------  ------  ---------  ---------  ---------
14799    1      1       0     0.14E-01   0.10+100        0.2
14800    2      2       0     0.11E-01   0.21E-03        0.2
14801    3      3       0     0.10E-02   0.23E-02        0.2
14802    4      4       1     0.22E-07   0.32E-07        0.2
14803  ----  ------  ------  ---------  ---------  ---------
14804  Convergence criterion met
14805
14806  Ground state ag       -129.118562837576 a.u.
14807
14808  ----------------------------------------------------------------------------
14809  Root   1 singlet b3g            1.279871892 a.u.               34.8271 eV
14810  ----------------------------------------------------------------------------
14811     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
14812     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
14813     Transition Moments   YY  0.00000  YZ -0.00117  ZZ  0.00000
14814     Dipole Oscillator Strength                         0.00000
14815
14816     Occ.    3  b1u ---  Virt.    8  b2u   -0.70573
14817     Occ.    5  b2u ---  Virt.    6  b1u    0.70848
14818
14819              Target root =      1
14820          Target symmetry = none
14821      Ground state energy =   -129.118562837576
14822        Excitation energy =      1.279871891850
14823     Excited state energy =   -127.838690945726
14824
14825
14826    1 smallest eigenvalue differences (eV)
14827--------------------------------------------------------
14828  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
14829--------------------------------------------------------
14830    1    1    5    6 b3g      -0.590     0.813    38.177
14831--------------------------------------------------------
14832
14833  Entering Davidson iterations
14834  Restricted triplet excited states
14835
14836  Iter   NTrls   NConv    DeltaV     DeltaE      Time
14837  ----  ------  ------  ---------  ---------  ---------
14838    1      1       0     0.25E-01   0.10+100        0.2
14839    2      2       0     0.24E-01   0.24E-01        0.2
14840    3      3       0     0.84E-03   0.17E-03        0.2
14841    4      4       1     0.89E-10   0.23E-07        0.2
14842  ----  ------  ------  ---------  ---------  ---------
14843  Convergence criterion met
14844
14845  Ground state ag       -129.118562837576 a.u.
14846
14847  ----------------------------------------------------------------------------
14848  Root   1 triplet b3g            1.232490395 a.u.               33.5378 eV
14849  ----------------------------------------------------------------------------
14850     Transition Moments                    Spin forbidden
14851     Oscillator Strength                   Spin forbidden
14852
14853     Occ.    3  b1u ---  Virt.    8  b2u   -0.70696
14854     Occ.    5  b2u ---  Virt.    6  b1u   -0.70724
14855
14856              Target root =      1
14857          Target symmetry = none
14858      Ground state energy =   -129.118562837576
14859        Excitation energy =      1.232490394754
14860     Excited state energy =   -127.886072442821
14861
14862
14863 Task  times  cpu:        1.7s     wall:        1.7s
14864
14865
14866                                NWChem Input Module
14867                                -------------------
14868
14869
14870
14871                                 NWChem DFT Module
14872                                 -----------------
14873
14874
14875
14876
14877 Summary of "ao basis" -> "ao basis" (cartesian)
14878 ------------------------------------------------------------------------------
14879       Tag                 Description            Shells   Functions and Types
14880 ---------------- ------------------------------  ------  ---------------------
14881 Ne                      user specified              6       15   3s2p1d
14882
14883
14884      Symmetry analysis of basis
14885      --------------------------
14886
14887        ag          6
14888        au          0
14889        b1g         1
14890        b1u         2
14891        b2g         1
14892        b2u         2
14893        b3g         1
14894        b3u         2
14895
14896  Caching 1-el integrals
14897
14898            General Information
14899            -------------------
14900          SCF calculation type: DFT
14901          Wavefunction type:  closed shell.
14902          No. of atoms     :     5
14903          No. of electrons :    10
14904           Alpha electrons :     5
14905            Beta electrons :     5
14906          Charge           :     0
14907          Spin multiplicity:     1
14908          Use of symmetry is: off; symmetry adaption is: on
14909          Maximum number of iterations:  30
14910          AO basis - number of functions:    15
14911                     number of shells:     6
14912          Convergence on energy requested: 1.00D-06
14913          Convergence on density requested: 1.00D-05
14914          Convergence on gradient requested: 5.00D-04
14915
14916              XC Information
14917              --------------
14918                       B3PW91 Method XC Functional
14919                     Hartree-Fock (Exact) Exchange  0.200
14920                        Slater Exchange Functional  0.800 local
14921                    Becke 1988 Exchange Functional  0.720 non-local
14922                Perdew 1991 Correlation Functional  0.810 non-local
14923            Perdew 1991 LDA Correlation Functional  1.000 local
14924
14925             Grid Information
14926             ----------------
14927          Grid used for XC integration:  medium
14928          Radial quadrature: Mura-Knowles
14929          Angular quadrature: Lebedev.
14930          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
14931          ---              ---------- --------- --------- ---------
14932          bq                  0.00        0           0.0         0
14933          Ne                  0.50       49           3.0       434
14934          Grid pruning is: on
14935          Number of quadrature shells:    49
14936          Spatial weights used:  Erf1
14937
14938          Convergence Information
14939          -----------------------
14940          Convergence aids based upon iterative change in
14941          total energy or number of iterations.
14942          Levelshifting, if invoked, occurs when the
14943          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
14944          DIIS, if invoked, will attempt to extrapolate
14945          using up to (NFOCK): 10 stored Fock matrices.
14946
14947                    Damping( 0%)  Levelshifting(0.5)       DIIS
14948                  --------------- ------------------- ---------------
14949          dE  on:    start            ASAP                start
14950          dE off:    2 iters         30 iters            30 iters
14951
14952
14953      Screening Tolerance Information
14954      -------------------------------
14955          Density screening/tol_rho: 1.00D-10
14956          AO Gaussian exp screening on grid/accAOfunc:  14
14957          CD Gaussian exp screening on grid/accCDfunc:  20
14958          XC Gaussian exp screening on grid/accXCfunc:  20
14959          Schwarz screening/accCoul: 1.00D-08
14960
14961
14962      Superposition of Atomic Density Guess
14963      -------------------------------------
14964
14965 Sum of atomic energies:        -128.50462544
14966
14967      Non-variational initial energy
14968      ------------------------------
14969
14970 Total energy =    -128.504625
14971 1-e energy   =    -182.542959
14972 2-e energy   =      54.038334
14973 HOMO         =      -0.852608
14974 LUMO         =       1.078252
14975
14976
14977      Symmetry analysis of molecular orbitals - initial
14978      -------------------------------------------------
14979
14980  Numbering of irreducible representations:
14981
14982     1 ag          2 au          3 b1g         4 b1u         5 b2g
14983     6 b2u         7 b3g         8 b3u
14984
14985  Orbital symmetries:
14986
14987     1 ag          2 ag          3 b1u         4 b3u         5 b2u
14988     6 b1u         7 b3u         8 b2u         9 ag         10 ag
14989    11 b2g        12 b3g        13 b1g        14 ag         15 ag
14990
14991   Time after variat. SCF:     45.9
14992   Time prior to 1st pass:     45.9
14993
14994 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
14995 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
14996 Max. records in memory =      9        Max. recs in file   = *********
14997
14998
14999           Memory utilization after 1st SCF pass:
15000           Heap Space remaining (MW):       13.00            12995161
15001          Stack Space remaining (MW):       13.11            13106992
15002
15003   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
15004 ---------------- ----- ----------------- --------- --------- ---------  ------
15005 d= 0,ls=0.0,diis     1   -128.9052186594 -1.29D+02  4.50D-03  5.46D-02    46.0
15006 d= 0,ls=0.0,diis     2   -128.9057430053 -5.24D-04  2.22D-03  2.28D-03    46.1
15007 d= 0,ls=0.0,diis     3   -128.9057805870 -3.76D-05  1.05D-03  1.75D-03    46.2
15008 d= 0,ls=0.0,diis     4   -128.9059058836 -1.25D-04  2.94D-06  2.60D-09    46.3
15009 d= 0,ls=0.0,diis     5   -128.9059058838 -2.22D-10  2.11D-07  7.77D-11    46.3
15010
15011
15012         Total DFT energy =     -128.905905883846
15013      One electron energy =     -182.447162473085
15014           Coulomb energy =       65.987734053401
15015    Exchange-Corr. energy =      -12.446477464162
15016 Nuclear repulsion energy =        0.000000000000
15017
15018 Numeric. integr. density =        9.999999376865
15019
15020     Total iterative time =      0.5s
15021
15022
15023
15024                  Occupations of the irreducible representations
15025                  ----------------------------------------------
15026
15027                     irrep           alpha         beta
15028                     --------     --------     --------
15029                     ag                2.0          2.0
15030                     au                0.0          0.0
15031                     b1g               0.0          0.0
15032                     b1u               1.0          1.0
15033                     b2g               0.0          0.0
15034                     b2u               1.0          1.0
15035                     b3g               0.0          0.0
15036                     b3u               1.0          1.0
15037
15038
15039                       DFT Final Molecular Orbital Analysis
15040                       ------------------------------------
15041
15042 Vector    1  Occ=2.000000D+00  E=-3.095063D+01  Symmetry=ag
15043              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.5D-03
15044   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15045  ----- ------------  ---------------      ----- ------------  ---------------
15046     1      0.999287  5 Ne s
15047
15048 Vector    2  Occ=2.000000D+00  E=-1.456028D+00  Symmetry=ag
15049              MO Center= -1.9D-17,  2.4D-09,  1.8D-17, r^2= 2.7D-01
15050   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15051  ----- ------------  ---------------      ----- ------------  ---------------
15052     2      0.568935  5 Ne s                  3      0.517391  5 Ne s
15053     1     -0.259002  5 Ne s
15054
15055 Vector    3  Occ=2.000000D+00  E=-5.678945D-01  Symmetry=b1u
15056              MO Center=  5.9D-18, -3.0D-10,  8.2D-17, r^2= 3.5D-01
15057   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15058  ----- ------------  ---------------      ----- ------------  ---------------
15059     6      0.805300  5 Ne pz                 9      0.329081  5 Ne pz
15060
15061 Vector    4  Occ=2.000000D+00  E=-5.678923D-01  Symmetry=b3u
15062              MO Center=  2.4D-17,  1.5D-29, -6.6D-28, r^2= 3.5D-01
15063   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15064  ----- ------------  ---------------      ----- ------------  ---------------
15065     4      0.805302  5 Ne px                 7      0.329078  5 Ne px
15066
15067 Vector    5  Occ=2.000000D+00  E=-5.678902D-01  Symmetry=b2u
15068              MO Center= -2.5D-25, -2.5D-09, -3.4D-20, r^2= 3.5D-01
15069   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15070  ----- ------------  ---------------      ----- ------------  ---------------
15071     5      0.805304  5 Ne py                 8      0.329076  5 Ne py
15072
15073 Vector    6  Occ=0.000000D+00  E= 8.356973D-01  Symmetry=b1u
15074              MO Center= -1.9D-33,  9.6D-26,  3.1D-18, r^2= 1.1D+00
15075   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15076  ----- ------------  ---------------      ----- ------------  ---------------
15077     9      1.076288  5 Ne pz                 6     -0.786246  5 Ne pz
15078
15079 Vector    7  Occ=0.000000D+00  E= 8.357045D-01  Symmetry=b3u
15080              MO Center= -5.0D-18, -6.2D-34,  3.4D-34, r^2= 1.1D+00
15081   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15082  ----- ------------  ---------------      ----- ------------  ---------------
15083     7      1.076289  5 Ne px                 4     -0.786244  5 Ne px
15084
15085 Vector    8  Occ=0.000000D+00  E= 8.357116D-01  Symmetry=b2u
15086              MO Center=  1.3D-26,  1.1D-10,  1.4D-26, r^2= 1.1D+00
15087   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15088  ----- ------------  ---------------      ----- ------------  ---------------
15089     8      1.076290  5 Ne py                 5     -0.786242  5 Ne py
15090
15091 Vector    9  Occ=0.000000D+00  E= 1.099209D+00  Symmetry=ag
15092              MO Center= -4.1D-33,  1.7D-24, -9.3D-17, r^2= 9.3D-01
15093   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15094  ----- ------------  ---------------      ----- ------------  ---------------
15095     3      2.625798  5 Ne s                  2     -1.477449  5 Ne s
15096    10     -0.548129  5 Ne dxx               13     -0.548130  5 Ne dyy
15097    15     -0.548128  5 Ne dzz
15098
15099 Vector   10  Occ=0.000000D+00  E= 2.669944D+00  Symmetry=ag
15100              MO Center=  5.5D-26, -9.4D-26, -1.4D-17, r^2= 4.1D-01
15101   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15102  ----- ------------  ---------------      ----- ------------  ---------------
15103    15      0.965928  5 Ne dzz               10     -0.707103  5 Ne dxx
15104    13     -0.258821  5 Ne dyy
15105
15106 Vector   11  Occ=0.000000D+00  E= 2.669944D+00  Symmetry=b2g
15107              MO Center= -5.9D-18, -3.9D-36, -3.0D-26, r^2= 4.1D-01
15108   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15109  ----- ------------  ---------------      ----- ------------  ---------------
15110    12      1.732051  5 Ne dxz
15111
15112 Vector   12  Occ=0.000000D+00  E= 2.669946D+00  Symmetry=b3g
15113              MO Center= -2.8D-37,  3.0D-10, -3.7D-20, r^2= 4.1D-01
15114   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15115  ----- ------------  ---------------      ----- ------------  ---------------
15116    14      1.732051  5 Ne dyz
15117
15118 Vector   13  Occ=0.000000D+00  E= 2.669948D+00  Symmetry=b1g
15119              MO Center= -2.4D-36, -1.1D-28, -5.4D-30, r^2= 4.1D-01
15120   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15121  ----- ------------  ---------------      ----- ------------  ---------------
15122    11      1.732051  5 Ne dxy
15123
15124 Vector   14  Occ=0.000000D+00  E= 2.669948D+00  Symmetry=ag
15125              MO Center=  2.0D-34,  3.1D-25,  3.7D-18, r^2= 4.1D-01
15126   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15127  ----- ------------  ---------------      ----- ------------  ---------------
15128    13      0.965924  5 Ne dyy               10     -0.707110  5 Ne dxx
15129    15     -0.258817  5 Ne dzz
15130
15131 Vector   15  Occ=0.000000D+00  E= 4.854453D+00  Symmetry=ag
15132              MO Center= -5.3D-33, -1.1D-25,  1.6D-19, r^2= 5.6D-01
15133   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15134  ----- ------------  ---------------      ----- ------------  ---------------
15135     3      2.648234  5 Ne s                 10     -1.415671  5 Ne dxx
15136    13     -1.415672  5 Ne dyy               15     -1.415671  5 Ne dzz
15137     1     -0.439804  5 Ne s                  2      0.395282  5 Ne s
15138
15139
15140 center of mass
15141 --------------
15142 x =   0.00000000 y =   0.00000000 z =   0.00000000
15143
15144 moments of inertia (a.u.)
15145 ------------------
15146           0.000000000000           0.000000000000           0.000000000000
15147           0.000000000000           0.000000000000           0.000000000000
15148           0.000000000000           0.000000000000           0.000000000000
15149
15150     Multipole analysis of the density
15151     ---------------------------------
15152
15153     L   x y z        total         alpha         beta         nuclear
15154     -   - - -        -----         -----         ----         -------
15155     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
15156
15157     1   1 0 0      0.000000      0.000000      0.000000      0.000000
15158     1   0 1 0      0.000000      0.000000      0.000000      0.000000
15159     1   0 0 1      0.000000      0.000000      0.000000      0.000000
15160
15161     2   2 0 0     -3.192598     -1.596299     -1.596299      0.000000
15162     2   1 1 0      0.000000      0.000000      0.000000      0.000000
15163     2   1 0 1      0.000000      0.000000      0.000000      0.000000
15164     2   0 2 0     -3.192592     -1.596296     -1.596296      0.000000
15165     2   0 1 1      0.000000      0.000000      0.000000      0.000000
15166     2   0 0 2     -3.192604     -1.596302     -1.596302      0.000000
15167
15168                                NWChem TDDFT Module
15169                                -------------------
15170
15171
15172            General Information
15173            -------------------
15174           No. of orbitals :    30
15175            Alpha orbitals :    15
15176             Beta orbitals :    15
15177        Alpha frozen cores :     0
15178         Beta frozen cores :     0
15179     Alpha frozen virtuals :     0
15180      Beta frozen virtuals :     0
15181         Spin multiplicity :     1
15182    Number of AO functions :    15
15183        Use of symmetry is : off
15184      Symmetry adaption is : on
15185         Schwarz screening : 0.10D-07
15186
15187              XC Information
15188              --------------
15189                B3PW91 Method XC Functional
15190              Hartree-Fock (Exact) Exchange   0.20
15191                 Slater Exchange Functional   0.80 local
15192             Becke 1988 Exchange Functional   0.72 non-local
15193         Perdew 1991 Correlation Functional   0.81 non-local
15194     Perdew 1991 LDA Correlation Functional   1.00 local
15195
15196             TDDFT Information
15197             -----------------
15198          Calculation type : Tamm-Dancoff TDDFT
15199         Wavefunction type : Restricted singlets & triplets
15200          No. of electrons :    10
15201           Alpha electrons :     5
15202            Beta electrons :     5
15203              No. of roots :     1
15204          Max subspacesize :  4200
15205            Max iterations :   100
15206               Target root :     1
15207           Target symmetry : none
15208      Symmetry restriction : off
15209                 Algorithm : Optimal
15210        Davidson threshold : 0.10D-03
15211
15212            Memory Information
15213            ------------------
15214          Available GA space size is          26214175 doubles
15215          Available MA space size is          26213013 doubles
15216          Length of a trial vector is           50
15217          Algorithm : Incore multiple tensor contraction
15218          Estimated peak GA usage is            632525 doubles
15219          Estimated peak MA usage is               600 doubles
15220
15221    1 smallest eigenvalue differences (eV)
15222--------------------------------------------------------
15223  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
15224--------------------------------------------------------
15225    1    1    5    6 b3g      -0.568     0.836    38.194
15226--------------------------------------------------------
15227
15228  Entering Davidson iterations
15229  Restricted singlet excited states
15230
15231  Iter   NTrls   NConv    DeltaV     DeltaE      Time
15232  ----  ------  ------  ---------  ---------  ---------
15233    1      1       0     0.14E-01   0.10+100        0.2
15234    2      2       0     0.12E-01   0.24E-03        0.2
15235    3      3       0     0.98E-03   0.25E-02        0.2
15236    4      4       1     0.29E-07   0.30E-07        0.2
15237  ----  ------  ------  ---------  ---------  ---------
15238  Convergence criterion met
15239
15240  Ground state ag       -128.905905883846 a.u.
15241
15242  ----------------------------------------------------------------------------
15243  Root   1 singlet b3g            1.280509866 a.u.               34.8445 eV
15244  ----------------------------------------------------------------------------
15245     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
15246     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
15247     Transition Moments   YY  0.00000  YZ -0.00107  ZZ  0.00000
15248     Dipole Oscillator Strength                         0.00000
15249
15250     Occ.    3  b1u ---  Virt.    8  b2u   -0.70584
15251     Occ.    5  b2u ---  Virt.    6  b1u    0.70837
15252
15253              Target root =      1
15254          Target symmetry = none
15255      Ground state energy =   -128.905905883846
15256        Excitation energy =      1.280509866016
15257     Excited state energy =   -127.625396017830
15258
15259
15260    1 smallest eigenvalue differences (eV)
15261--------------------------------------------------------
15262  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
15263--------------------------------------------------------
15264    1    1    5    6 b3g      -0.568     0.836    38.194
15265--------------------------------------------------------
15266
15267  Entering Davidson iterations
15268  Restricted triplet excited states
15269
15270  Iter   NTrls   NConv    DeltaV     DeltaE      Time
15271  ----  ------  ------  ---------  ---------  ---------
15272    1      1       0     0.28E-01   0.10+100        0.2
15273    2      2       0     0.20E-01   0.27E-01        0.2
15274    3      3       0     0.76E-03   0.11E-03        0.2
15275    4      4       1     0.20E-09   0.19E-07        0.2
15276  ----  ------  ------  ---------  ---------  ---------
15277  Convergence criterion met
15278
15279  Ground state ag       -128.905905883846 a.u.
15280
15281  ----------------------------------------------------------------------------
15282  Root   1 triplet b3g            1.227164059 a.u.               33.3928 eV
15283  ----------------------------------------------------------------------------
15284     Transition Moments                    Spin forbidden
15285     Oscillator Strength                   Spin forbidden
15286
15287     Occ.    3  b1u ---  Virt.    8  b2u   -0.70697
15288     Occ.    5  b2u ---  Virt.    6  b1u   -0.70723
15289
15290              Target root =      1
15291          Target symmetry = none
15292      Ground state energy =   -128.905905883846
15293        Excitation energy =      1.227164058787
15294     Excited state energy =   -127.678741825059
15295
15296
15297 Task  times  cpu:        2.1s     wall:        2.1s
15298
15299
15300                                NWChem Input Module
15301                                -------------------
15302
15303
15304
15305                                 NWChem DFT Module
15306                                 -----------------
15307
15308
15309
15310
15311 Summary of "ao basis" -> "ao basis" (cartesian)
15312 ------------------------------------------------------------------------------
15313       Tag                 Description            Shells   Functions and Types
15314 ---------------- ------------------------------  ------  ---------------------
15315 Ne                      user specified              6       15   3s2p1d
15316
15317
15318      Symmetry analysis of basis
15319      --------------------------
15320
15321        ag          6
15322        au          0
15323        b1g         1
15324        b1u         2
15325        b2g         1
15326        b2u         2
15327        b3g         1
15328        b3u         2
15329
15330  Caching 1-el integrals
15331
15332            General Information
15333            -------------------
15334          SCF calculation type: DFT
15335          Wavefunction type:  closed shell.
15336          No. of atoms     :     5
15337          No. of electrons :    10
15338           Alpha electrons :     5
15339            Beta electrons :     5
15340          Charge           :     0
15341          Spin multiplicity:     1
15342          Use of symmetry is: off; symmetry adaption is: on
15343          Maximum number of iterations:  30
15344          AO basis - number of functions:    15
15345                     number of shells:     6
15346          Convergence on energy requested: 1.00D-06
15347          Convergence on density requested: 1.00D-05
15348          Convergence on gradient requested: 5.00D-04
15349
15350              XC Information
15351              --------------
15352                    Becke 1997 Method XC Potential
15353                     Hartree-Fock (Exact) Exchange  0.194
15354                    Becke 1997 Exchange Functional  1.000
15355                  Becke 1997 Correlation Potential  1.000
15356
15357             Grid Information
15358             ----------------
15359          Grid used for XC integration:  medium
15360          Radial quadrature: Mura-Knowles
15361          Angular quadrature: Lebedev.
15362          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
15363          ---              ---------- --------- --------- ---------
15364          bq                  0.00        0           0.0         0
15365          Ne                  0.50       49           3.0       434
15366          Grid pruning is: on
15367          Number of quadrature shells:    49
15368          Spatial weights used:  Erf1
15369
15370          Convergence Information
15371          -----------------------
15372          Convergence aids based upon iterative change in
15373          total energy or number of iterations.
15374          Levelshifting, if invoked, occurs when the
15375          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
15376          DIIS, if invoked, will attempt to extrapolate
15377          using up to (NFOCK): 10 stored Fock matrices.
15378
15379                    Damping( 0%)  Levelshifting(0.5)       DIIS
15380                  --------------- ------------------- ---------------
15381          dE  on:    start            ASAP                start
15382          dE off:    2 iters         30 iters            30 iters
15383
15384
15385      Screening Tolerance Information
15386      -------------------------------
15387          Density screening/tol_rho: 1.00D-10
15388          AO Gaussian exp screening on grid/accAOfunc:  14
15389          CD Gaussian exp screening on grid/accCDfunc:  20
15390          XC Gaussian exp screening on grid/accXCfunc:  20
15391          Schwarz screening/accCoul: 1.00D-08
15392
15393
15394      Superposition of Atomic Density Guess
15395      -------------------------------------
15396
15397 Sum of atomic energies:        -128.50462544
15398
15399      Non-variational initial energy
15400      ------------------------------
15401
15402 Total energy =    -128.504625
15403 1-e energy   =    -182.542959
15404 2-e energy   =      54.038334
15405 HOMO         =      -0.852608
15406 LUMO         =       1.078252
15407
15408
15409      Symmetry analysis of molecular orbitals - initial
15410      -------------------------------------------------
15411
15412  Numbering of irreducible representations:
15413
15414     1 ag          2 au          3 b1g         4 b1u         5 b2g
15415     6 b2u         7 b3g         8 b3u
15416
15417  Orbital symmetries:
15418
15419     1 ag          2 ag          3 b1u         4 b3u         5 b2u
15420     6 b1u         7 b3u         8 b2u         9 ag         10 ag
15421    11 b2g        12 b3g        13 b1g        14 ag         15 ag
15422
15423   Time after variat. SCF:     48.0
15424   Time prior to 1st pass:     48.0
15425
15426 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
15427 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
15428 Max. records in memory =      9        Max. recs in file   = *********
15429
15430
15431           Memory utilization after 1st SCF pass:
15432           Heap Space remaining (MW):       13.00            12995161
15433          Stack Space remaining (MW):       13.11            13106992
15434
15435   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
15436 ---------------- ----- ----------------- --------- --------- ---------  ------
15437 d= 0,ls=0.0,diis     1   -128.9079639383 -1.29D+02  4.07D-03  4.70D-02    48.2
15438 d= 0,ls=0.0,diis     2   -128.9083889614 -4.25D-04  2.20D-03  2.27D-03    48.3
15439 d= 0,ls=0.0,diis     3   -128.9085619364 -1.73D-04  1.05D-03  1.79D-03    48.5
15440 d= 0,ls=0.0,diis     4   -128.9086916096 -1.30D-04  1.65D-05  2.15D-07    48.7
15441 d= 0,ls=0.0,diis     5   -128.9086916327 -2.32D-08  2.15D-06  7.04D-09    48.8
15442
15443
15444         Total DFT energy =     -128.908691632733
15445      One electron energy =     -182.445598493136
15446           Coulomb energy =       65.986495934502
15447    Exchange-Corr. energy =      -12.449589074099
15448 Nuclear repulsion energy =        0.000000000000
15449
15450 Numeric. integr. density =        9.999999375240
15451
15452     Total iterative time =      0.8s
15453
15454
15455
15456                  Occupations of the irreducible representations
15457                  ----------------------------------------------
15458
15459                     irrep           alpha         beta
15460                     --------     --------     --------
15461                     ag                2.0          2.0
15462                     au                0.0          0.0
15463                     b1g               0.0          0.0
15464                     b1u               1.0          1.0
15465                     b2g               0.0          0.0
15466                     b2u               1.0          1.0
15467                     b3g               0.0          0.0
15468                     b3u               1.0          1.0
15469
15470
15471                       DFT Final Molecular Orbital Analysis
15472                       ------------------------------------
15473
15474 Vector    1  Occ=2.000000D+00  E=-3.093399D+01  Symmetry=ag
15475              MO Center= -3.0D-19,  6.0D-13, -2.8D-19, r^2= 9.5D-03
15476   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15477  ----- ------------  ---------------      ----- ------------  ---------------
15478     1      0.999388  5 Ne s
15479
15480 Vector    2  Occ=2.000000D+00  E=-1.451564D+00  Symmetry=ag
15481              MO Center=  5.6D-17,  5.2D-10, -3.0D-17, r^2= 2.7D-01
15482   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15483  ----- ------------  ---------------      ----- ------------  ---------------
15484     2      0.570935  5 Ne s                  3      0.514251  5 Ne s
15485     1     -0.258942  5 Ne s
15486
15487 Vector    3  Occ=2.000000D+00  E=-5.613377D-01  Symmetry=b1u
15488              MO Center=  9.0D-18, -8.5D-11,  9.7D-17, r^2= 3.5D-01
15489   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15490  ----- ------------  ---------------      ----- ------------  ---------------
15491     6      0.804982  5 Ne pz                 9      0.329517  5 Ne pz
15492
15493 Vector    4  Occ=2.000000D+00  E=-5.613356D-01  Symmetry=b3u
15494              MO Center= -3.3D-17, -8.5D-11, -6.5D-18, r^2= 3.5D-01
15495   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15496  ----- ------------  ---------------      ----- ------------  ---------------
15497     4      0.804983  5 Ne px                 7      0.329514  5 Ne px
15498
15499 Vector    5  Occ=2.000000D+00  E=-5.613334D-01  Symmetry=b2u
15500              MO Center=  3.5D-17, -3.7D-10,  7.3D-17, r^2= 3.5D-01
15501   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15502  ----- ------------  ---------------      ----- ------------  ---------------
15503     5      0.804985  5 Ne py                 8      0.329512  5 Ne py
15504
15505 Vector    6  Occ=0.000000D+00  E= 8.372069D-01  Symmetry=b1u
15506              MO Center= -9.8D-19, -3.9D-10, -1.4D-15, r^2= 1.1D+00
15507   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15508  ----- ------------  ---------------      ----- ------------  ---------------
15509     9      1.076155  5 Ne pz                 6     -0.786572  5 Ne pz
15510
15511 Vector    7  Occ=0.000000D+00  E= 8.372140D-01  Symmetry=b3u
15512              MO Center= -4.3D-17, -3.9D-10,  1.3D-17, r^2= 1.1D+00
15513   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15514  ----- ------------  ---------------      ----- ------------  ---------------
15515     7      1.076156  5 Ne px                 4     -0.786570  5 Ne px
15516
15517 Vector    8  Occ=0.000000D+00  E= 8.372211D-01  Symmetry=b2u
15518              MO Center= -6.5D-22,  2.6D-11,  4.9D-22, r^2= 1.1D+00
15519   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15520  ----- ------------  ---------------      ----- ------------  ---------------
15521     8      1.076156  5 Ne py                 5     -0.786569  5 Ne py
15522
15523 Vector    9  Occ=0.000000D+00  E= 1.102831D+00  Symmetry=ag
15524              MO Center=  3.7D-17, -8.2D-10,  1.3D-15, r^2= 9.3D-01
15525   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15526  ----- ------------  ---------------      ----- ------------  ---------------
15527     3      2.627541  5 Ne s                  2     -1.476538  5 Ne s
15528    10     -0.548690  5 Ne dxx               13     -0.548692  5 Ne dyy
15529    15     -0.548689  5 Ne dzz
15530
15531 Vector   10  Occ=0.000000D+00  E= 2.671455D+00  Symmetry=ag
15532              MO Center= -7.6D-18,  4.3D-11, -1.2D-18, r^2= 4.1D-01
15533   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15534  ----- ------------  ---------------      ----- ------------  ---------------
15535    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
15536    13     -0.258818  5 Ne dyy
15537
15538 Vector   11  Occ=0.000000D+00  E= 2.671455D+00  Symmetry=b2g
15539              MO Center= -8.2D-18,  5.4D-27, -6.5D-18, r^2= 4.1D-01
15540   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15541  ----- ------------  ---------------      ----- ------------  ---------------
15542    12      1.732051  5 Ne dxz
15543
15544 Vector   12  Occ=0.000000D+00  E= 2.671457D+00  Symmetry=b3g
15545              MO Center=  2.2D-19,  4.7D-10, -7.3D-17, r^2= 4.1D-01
15546   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15547  ----- ------------  ---------------      ----- ------------  ---------------
15548    14      1.732051  5 Ne dyz
15549
15550 Vector   13  Occ=0.000000D+00  E= 2.671459D+00  Symmetry=b1g
15551              MO Center= -3.5D-17,  4.7D-10,  2.1D-19, r^2= 4.1D-01
15552   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15553  ----- ------------  ---------------      ----- ------------  ---------------
15554    11      1.732051  5 Ne dxy
15555
15556 Vector   14  Occ=0.000000D+00  E= 2.671459D+00  Symmetry=ag
15557              MO Center= -1.1D-17,  6.0D-10, -2.2D-18, r^2= 4.1D-01
15558   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15559  ----- ------------  ---------------      ----- ------------  ---------------
15560    13      0.965925  5 Ne dyy               10     -0.707108  5 Ne dxx
15561    15     -0.258820  5 Ne dzz
15562
15563 Vector   15  Occ=0.000000D+00  E= 4.854562D+00  Symmetry=ag
15564              MO Center=  2.3D-18,  4.4D-12,  2.4D-17, r^2= 5.6D-01
15565   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15566  ----- ------------  ---------------      ----- ------------  ---------------
15567     3      2.647116  5 Ne s                 10     -1.415452  5 Ne dxx
15568    13     -1.415452  5 Ne dyy               15     -1.415451  5 Ne dzz
15569     1     -0.439615  5 Ne s                  2      0.395804  5 Ne s
15570
15571
15572 center of mass
15573 --------------
15574 x =   0.00000000 y =   0.00000000 z =   0.00000000
15575
15576 moments of inertia (a.u.)
15577 ------------------
15578           0.000000000000           0.000000000000           0.000000000000
15579           0.000000000000           0.000000000000           0.000000000000
15580           0.000000000000           0.000000000000           0.000000000000
15581
15582     Multipole analysis of the density
15583     ---------------------------------
15584
15585     L   x y z        total         alpha         beta         nuclear
15586     -   - - -        -----         -----         ----         -------
15587     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
15588
15589     1   1 0 0      0.000000      0.000000      0.000000      0.000000
15590     1   0 1 0      0.000000      0.000000      0.000000      0.000000
15591     1   0 0 1      0.000000      0.000000      0.000000      0.000000
15592
15593     2   2 0 0     -3.193362     -1.596681     -1.596681      0.000000
15594     2   1 1 0      0.000000      0.000000      0.000000      0.000000
15595     2   1 0 1      0.000000      0.000000      0.000000      0.000000
15596     2   0 2 0     -3.193356     -1.596678     -1.596678      0.000000
15597     2   0 1 1      0.000000      0.000000      0.000000      0.000000
15598     2   0 0 2     -3.193368     -1.596684     -1.596684      0.000000
15599
15600                                NWChem TDDFT Module
15601                                -------------------
15602
15603
15604            General Information
15605            -------------------
15606           No. of orbitals :    30
15607            Alpha orbitals :    15
15608             Beta orbitals :    15
15609        Alpha frozen cores :     0
15610         Beta frozen cores :     0
15611     Alpha frozen virtuals :     0
15612      Beta frozen virtuals :     0
15613         Spin multiplicity :     1
15614    Number of AO functions :    15
15615        Use of symmetry is : off
15616      Symmetry adaption is : on
15617         Schwarz screening : 0.10D-07
15618
15619              XC Information
15620              --------------
15621             Becke 1997 Method XC Potential
15622              Hartree-Fock (Exact) Exchange   0.19
15623             Becke 1997 Exchange Functional   1.00
15624           Becke 1997 Correlation Potential   1.00
15625
15626             TDDFT Information
15627             -----------------
15628          Calculation type : Tamm-Dancoff TDDFT
15629         Wavefunction type : Restricted singlets & triplets
15630          No. of electrons :    10
15631           Alpha electrons :     5
15632            Beta electrons :     5
15633              No. of roots :     1
15634          Max subspacesize :  4200
15635            Max iterations :   100
15636               Target root :     1
15637           Target symmetry : none
15638      Symmetry restriction : off
15639                 Algorithm : Optimal
15640        Davidson threshold : 0.10D-03
15641
15642            Memory Information
15643            ------------------
15644          Available GA space size is          26214175 doubles
15645          Available MA space size is          26213013 doubles
15646          Length of a trial vector is           50
15647          Algorithm : Incore multiple tensor contraction
15648          Estimated peak GA usage is            632525 doubles
15649          Estimated peak MA usage is               600 doubles
15650
15651    1 smallest eigenvalue differences (eV)
15652--------------------------------------------------------
15653  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
15654--------------------------------------------------------
15655    1    1    5    6 b3g      -0.561     0.837    38.056
15656--------------------------------------------------------
15657
15658  Entering Davidson iterations
15659  Restricted singlet excited states
15660
15661  Iter   NTrls   NConv    DeltaV     DeltaE      Time
15662  ----  ------  ------  ---------  ---------  ---------
15663    1      1       0     0.15E-01   0.10+100        0.3
15664    2      2       0     0.18E-01   0.38E-03        0.3
15665    3      3       0     0.69E-03   0.30E-02        0.3
15666    4      4       1     0.47E-07   0.15E-07        0.3
15667  ----  ------  ------  ---------  ---------  ---------
15668  Convergence criterion met
15669
15670  Ground state ag       -128.908691632733 a.u.
15671
15672  ----------------------------------------------------------------------------
15673  Root   1 singlet b3g            1.278953478 a.u.               34.8021 eV
15674  ----------------------------------------------------------------------------
15675     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
15676     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
15677     Transition Moments   YY  0.00000  YZ  0.00085  ZZ  0.00000
15678     Dipole Oscillator Strength                         0.00000
15679
15680     Occ.    3  b1u ---  Virt.    8  b2u    0.70609
15681     Occ.    5  b2u ---  Virt.    6  b1u   -0.70812
15682
15683              Target root =      1
15684          Target symmetry = none
15685      Ground state energy =   -128.908691632733
15686        Excitation energy =      1.278953478336
15687     Excited state energy =   -127.629738154397
15688
15689
15690    1 smallest eigenvalue differences (eV)
15691--------------------------------------------------------
15692  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
15693--------------------------------------------------------
15694    1    1    5    6 b3g      -0.561     0.837    38.056
15695--------------------------------------------------------
15696
15697  Entering Davidson iterations
15698  Restricted triplet excited states
15699
15700  Iter   NTrls   NConv    DeltaV     DeltaE      Time
15701  ----  ------  ------  ---------  ---------  ---------
15702    1      1       0     0.21E-01   0.10+100        0.3
15703    2      2       0     0.24E-01   0.20E-01        0.3
15704    3      3       0     0.99E-03   0.16E-03        0.3
15705    4      4       1     0.29E-09   0.32E-07        0.3
15706  ----  ------  ------  ---------  ---------  ---------
15707  Convergence criterion met
15708
15709  Ground state ag       -128.908691632733 a.u.
15710
15711  ----------------------------------------------------------------------------
15712  Root   1 triplet b3g            1.239193369 a.u.               33.7202 eV
15713  ----------------------------------------------------------------------------
15714     Transition Moments                    Spin forbidden
15715     Oscillator Strength                   Spin forbidden
15716
15717     Occ.    3  b1u ---  Virt.    8  b2u   -0.70693
15718     Occ.    5  b2u ---  Virt.    6  b1u   -0.70727
15719
15720              Target root =      1
15721          Target symmetry = none
15722      Ground state energy =   -128.908691632733
15723        Excitation energy =      1.239193369257
15724     Excited state energy =   -127.669498263476
15725
15726
15727 Task  times  cpu:        3.0s     wall:        3.1s
15728
15729
15730                                NWChem Input Module
15731                                -------------------
15732
15733
15734
15735                                 NWChem DFT Module
15736                                 -----------------
15737
15738
15739
15740
15741 Summary of "ao basis" -> "ao basis" (cartesian)
15742 ------------------------------------------------------------------------------
15743       Tag                 Description            Shells   Functions and Types
15744 ---------------- ------------------------------  ------  ---------------------
15745 Ne                      user specified              6       15   3s2p1d
15746
15747
15748      Symmetry analysis of basis
15749      --------------------------
15750
15751        ag          6
15752        au          0
15753        b1g         1
15754        b1u         2
15755        b2g         1
15756        b2u         2
15757        b3g         1
15758        b3u         2
15759
15760  Caching 1-el integrals
15761
15762            General Information
15763            -------------------
15764          SCF calculation type: DFT
15765          Wavefunction type:  closed shell.
15766          No. of atoms     :     5
15767          No. of electrons :    10
15768           Alpha electrons :     5
15769            Beta electrons :     5
15770          Charge           :     0
15771          Spin multiplicity:     1
15772          Use of symmetry is: off; symmetry adaption is: on
15773          Maximum number of iterations:  30
15774          AO basis - number of functions:    15
15775                     number of shells:     6
15776          Convergence on energy requested: 1.00D-06
15777          Convergence on density requested: 1.00D-05
15778          Convergence on gradient requested: 5.00D-04
15779
15780              XC Information
15781              --------------
15782                  Becke 1997-1 Method XC Potential
15783                     Hartree-Fock (Exact) Exchange  0.210
15784                  Becke 1997-1 Exchange Functional  1.000
15785                Becke 1997-1 Correlation Potential  1.000
15786
15787             Grid Information
15788             ----------------
15789          Grid used for XC integration:  medium
15790          Radial quadrature: Mura-Knowles
15791          Angular quadrature: Lebedev.
15792          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
15793          ---              ---------- --------- --------- ---------
15794          bq                  0.00        0           0.0         0
15795          Ne                  0.50       49           3.0       434
15796          Grid pruning is: on
15797          Number of quadrature shells:    49
15798          Spatial weights used:  Erf1
15799
15800          Convergence Information
15801          -----------------------
15802          Convergence aids based upon iterative change in
15803          total energy or number of iterations.
15804          Levelshifting, if invoked, occurs when the
15805          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
15806          DIIS, if invoked, will attempt to extrapolate
15807          using up to (NFOCK): 10 stored Fock matrices.
15808
15809                    Damping( 0%)  Levelshifting(0.5)       DIIS
15810                  --------------- ------------------- ---------------
15811          dE  on:    start            ASAP                start
15812          dE off:    2 iters         30 iters            30 iters
15813
15814
15815      Screening Tolerance Information
15816      -------------------------------
15817          Density screening/tol_rho: 1.00D-10
15818          AO Gaussian exp screening on grid/accAOfunc:  14
15819          CD Gaussian exp screening on grid/accCDfunc:  20
15820          XC Gaussian exp screening on grid/accXCfunc:  20
15821          Schwarz screening/accCoul: 1.00D-08
15822
15823
15824      Superposition of Atomic Density Guess
15825      -------------------------------------
15826
15827 Sum of atomic energies:        -128.50462544
15828
15829      Non-variational initial energy
15830      ------------------------------
15831
15832 Total energy =    -128.504625
15833 1-e energy   =    -182.542959
15834 2-e energy   =      54.038334
15835 HOMO         =      -0.852608
15836 LUMO         =       1.078252
15837
15838
15839      Symmetry analysis of molecular orbitals - initial
15840      -------------------------------------------------
15841
15842  Numbering of irreducible representations:
15843
15844     1 ag          2 au          3 b1g         4 b1u         5 b2g
15845     6 b2u         7 b3g         8 b3u
15846
15847  Orbital symmetries:
15848
15849     1 ag          2 ag          3 b1u         4 b3u         5 b2u
15850     6 b1u         7 b3u         8 b2u         9 ag         10 ag
15851    11 b2g        12 b3g        13 b1g        14 ag         15 ag
15852
15853   Time after variat. SCF:     51.0
15854   Time prior to 1st pass:     51.0
15855
15856 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
15857 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
15858 Max. records in memory =      9        Max. recs in file   = *********
15859
15860
15861           Memory utilization after 1st SCF pass:
15862           Heap Space remaining (MW):       13.00            12995161
15863          Stack Space remaining (MW):       13.11            13106992
15864
15865   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
15866 ---------------- ----- ----------------- --------- --------- ---------  ------
15867 d= 0,ls=0.0,diis     1   -128.9137651062 -1.29D+02  4.24D-03  4.32D-02    51.2
15868 d= 0,ls=0.0,diis     2   -128.9141657877 -4.01D-04  2.30D-03  2.61D-03    51.4
15869 d= 0,ls=0.0,diis     3   -128.9143007586 -1.35D-04  1.07D-03  1.84D-03    51.5
15870 d= 0,ls=0.0,diis     4   -128.9144336017 -1.33D-04  1.32D-05  1.26D-07    51.7
15871 d= 0,ls=0.0,diis     5   -128.9144336155 -1.38D-08  1.96D-06  6.21D-09    51.8
15872
15873
15874         Total DFT energy =     -128.914433615458
15875      One electron energy =     -182.437559745865
15876           Coulomb energy =       65.977563182739
15877    Exchange-Corr. energy =      -12.454437052332
15878 Nuclear repulsion energy =        0.000000000000
15879
15880 Numeric. integr. density =        9.999999374047
15881
15882     Total iterative time =      0.8s
15883
15884
15885
15886                  Occupations of the irreducible representations
15887                  ----------------------------------------------
15888
15889                     irrep           alpha         beta
15890                     --------     --------     --------
15891                     ag                2.0          2.0
15892                     au                0.0          0.0
15893                     b1g               0.0          0.0
15894                     b1u               1.0          1.0
15895                     b2g               0.0          0.0
15896                     b2u               1.0          1.0
15897                     b3g               0.0          0.0
15898                     b3u               1.0          1.0
15899
15900
15901                       DFT Final Molecular Orbital Analysis
15902                       ------------------------------------
15903
15904 Vector    1  Occ=2.000000D+00  E=-3.097683D+01  Symmetry=ag
15905              MO Center= -1.1D-19,  4.0D-14, -1.5D-19, r^2= 9.5D-03
15906   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15907  ----- ------------  ---------------      ----- ------------  ---------------
15908     1      0.999451  5 Ne s
15909
15910 Vector    2  Occ=2.000000D+00  E=-1.461038D+00  Symmetry=ag
15911              MO Center=  1.3D-17, -3.1D-11, -4.5D-17, r^2= 2.7D-01
15912   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15913  ----- ------------  ---------------      ----- ------------  ---------------
15914     2      0.571068  5 Ne s                  3      0.514587  5 Ne s
15915     1     -0.258950  5 Ne s
15916
15917 Vector    3  Occ=2.000000D+00  E=-5.669492D-01  Symmetry=b1u
15918              MO Center= -9.5D-19, -1.4D-10,  2.3D-17, r^2= 3.5D-01
15919   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15920  ----- ------------  ---------------      ----- ------------  ---------------
15921     6      0.804749  5 Ne pz                 9      0.329836  5 Ne pz
15922
15923 Vector    4  Occ=2.000000D+00  E=-5.669471D-01  Symmetry=b3u
15924              MO Center=  7.4D-17, -1.4D-10, -1.8D-17, r^2= 3.5D-01
15925   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15926  ----- ------------  ---------------      ----- ------------  ---------------
15927     4      0.804750  5 Ne px                 7      0.329833  5 Ne px
15928
15929 Vector    5  Occ=2.000000D+00  E=-5.669450D-01  Symmetry=b2u
15930              MO Center= -1.2D-17,  8.6D-11,  6.2D-19, r^2= 3.5D-01
15931   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15932  ----- ------------  ---------------      ----- ------------  ---------------
15933     5      0.804752  5 Ne py                 8      0.329831  5 Ne py
15934
15935 Vector    6  Occ=0.000000D+00  E= 8.403985D-01  Symmetry=b1u
15936              MO Center=  1.4D-32, -6.3D-27, -7.7D-18, r^2= 1.1D+00
15937   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15938  ----- ------------  ---------------      ----- ------------  ---------------
15939     9      1.076057  5 Ne pz                 6     -0.786810  5 Ne pz
15940
15941 Vector    7  Occ=0.000000D+00  E= 8.404056D-01  Symmetry=b3u
15942              MO Center=  9.2D-19, -1.9D-26, -2.3D-33, r^2= 1.1D+00
15943   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15944  ----- ------------  ---------------      ----- ------------  ---------------
15945     7      1.076058  5 Ne px                 4     -0.786809  5 Ne px
15946
15947 Vector    8  Occ=0.000000D+00  E= 8.404127D-01  Symmetry=b2u
15948              MO Center= -8.0D-28,  6.4D-12, -1.1D-27, r^2= 1.1D+00
15949   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15950  ----- ------------  ---------------      ----- ------------  ---------------
15951     8      1.076059  5 Ne py                 5     -0.786807  5 Ne py
15952
15953 Vector    9  Occ=0.000000D+00  E= 1.105565D+00  Symmetry=ag
15954              MO Center=  4.0D-17, -6.6D-10,  4.3D-17, r^2= 9.3D-01
15955   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15956  ----- ------------  ---------------      ----- ------------  ---------------
15957     3      2.629571  5 Ne s                  2     -1.476212  5 Ne s
15958    10     -0.549764  5 Ne dxx               13     -0.549765  5 Ne dyy
15959    15     -0.549763  5 Ne dzz
15960
15961 Vector   10  Occ=0.000000D+00  E= 2.679175D+00  Symmetry=ag
15962              MO Center= -7.6D-18,  4.0D-11, -1.5D-17, r^2= 4.1D-01
15963   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15964  ----- ------------  ---------------      ----- ------------  ---------------
15965    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
15966    13     -0.258818  5 Ne dyy
15967
15968 Vector   11  Occ=0.000000D+00  E= 2.679176D+00  Symmetry=b2g
15969              MO Center=  9.5D-19, -5.1D-34,  1.8D-17, r^2= 4.1D-01
15970   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15971  ----- ------------  ---------------      ----- ------------  ---------------
15972    12      1.732051  5 Ne dxz
15973
15974 Vector   12  Occ=0.000000D+00  E= 2.679178D+00  Symmetry=b3g
15975              MO Center= -6.5D-27,  1.4D-10, -3.9D-19, r^2= 4.1D-01
15976   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15977  ----- ------------  ---------------      ----- ------------  ---------------
15978    14      1.732051  5 Ne dyz
15979
15980 Vector   13  Occ=0.000000D+00  E= 2.679179D+00  Symmetry=b1g
15981              MO Center=  1.4D-17,  1.4D-10,  6.3D-27, r^2= 4.1D-01
15982   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15983  ----- ------------  ---------------      ----- ------------  ---------------
15984    11      1.732051  5 Ne dxy
15985
15986 Vector   14  Occ=0.000000D+00  E= 2.679180D+00  Symmetry=ag
15987              MO Center= -1.2D-16,  5.6D-10,  2.0D-18, r^2= 4.1D-01
15988   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15989  ----- ------------  ---------------      ----- ------------  ---------------
15990    13      0.965925  5 Ne dyy               10     -0.707108  5 Ne dxx
15991    15     -0.258820  5 Ne dzz
15992
15993 Vector   15  Occ=0.000000D+00  E= 4.863276D+00  Symmetry=ag
15994              MO Center= -5.4D-20,  3.9D-12, -1.9D-19, r^2= 5.6D-01
15995   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
15996  ----- ------------  ---------------      ----- ------------  ---------------
15997     3      2.645033  5 Ne s                 10     -1.415035  5 Ne dxx
15998    13     -1.415036  5 Ne dyy               15     -1.415035  5 Ne dzz
15999     1     -0.439472  5 Ne s                  2      0.396827  5 Ne s
16000
16001
16002 center of mass
16003 --------------
16004 x =   0.00000000 y =   0.00000000 z =   0.00000000
16005
16006 moments of inertia (a.u.)
16007 ------------------
16008           0.000000000000           0.000000000000           0.000000000000
16009           0.000000000000           0.000000000000           0.000000000000
16010           0.000000000000           0.000000000000           0.000000000000
16011
16012     Multipole analysis of the density
16013     ---------------------------------
16014
16015     L   x y z        total         alpha         beta         nuclear
16016     -   - - -        -----         -----         ----         -------
16017     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
16018
16019     1   1 0 0      0.000000      0.000000      0.000000      0.000000
16020     1   0 1 0      0.000000      0.000000      0.000000      0.000000
16021     1   0 0 1      0.000000      0.000000      0.000000      0.000000
16022
16023     2   2 0 0     -3.195054     -1.597527     -1.597527      0.000000
16024     2   1 1 0      0.000000      0.000000      0.000000      0.000000
16025     2   1 0 1      0.000000      0.000000      0.000000      0.000000
16026     2   0 2 0     -3.195048     -1.597524     -1.597524      0.000000
16027     2   0 1 1      0.000000      0.000000      0.000000      0.000000
16028     2   0 0 2     -3.195059     -1.597530     -1.597530      0.000000
16029
16030                                NWChem TDDFT Module
16031                                -------------------
16032
16033
16034            General Information
16035            -------------------
16036           No. of orbitals :    30
16037            Alpha orbitals :    15
16038             Beta orbitals :    15
16039        Alpha frozen cores :     0
16040         Beta frozen cores :     0
16041     Alpha frozen virtuals :     0
16042      Beta frozen virtuals :     0
16043         Spin multiplicity :     1
16044    Number of AO functions :    15
16045        Use of symmetry is : off
16046      Symmetry adaption is : on
16047         Schwarz screening : 0.10D-07
16048
16049              XC Information
16050              --------------
16051           Becke 1997-1 Method XC Potential
16052              Hartree-Fock (Exact) Exchange   0.21
16053           Becke 1997-1 Exchange Functional   1.00
16054         Becke 1997-1 Correlation Potential   1.00
16055
16056             TDDFT Information
16057             -----------------
16058          Calculation type : Tamm-Dancoff TDDFT
16059         Wavefunction type : Restricted singlets & triplets
16060          No. of electrons :    10
16061           Alpha electrons :     5
16062            Beta electrons :     5
16063              No. of roots :     1
16064          Max subspacesize :  4200
16065            Max iterations :   100
16066               Target root :     1
16067           Target symmetry : none
16068      Symmetry restriction : off
16069                 Algorithm : Optimal
16070        Davidson threshold : 0.10D-03
16071
16072            Memory Information
16073            ------------------
16074          Available GA space size is          26214175 doubles
16075          Available MA space size is          26213013 doubles
16076          Length of a trial vector is           50
16077          Algorithm : Incore multiple tensor contraction
16078          Estimated peak GA usage is            632525 doubles
16079          Estimated peak MA usage is               600 doubles
16080
16081    1 smallest eigenvalue differences (eV)
16082--------------------------------------------------------
16083  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
16084--------------------------------------------------------
16085    1    1    5    6 b3g      -0.567     0.840    38.296
16086--------------------------------------------------------
16087
16088  Entering Davidson iterations
16089  Restricted singlet excited states
16090
16091  Iter   NTrls   NConv    DeltaV     DeltaE      Time
16092  ----  ------  ------  ---------  ---------  ---------
16093    1      1       0     0.15E-01   0.10+100        0.3
16094    2      2       0     0.20E-01   0.43E-03        0.3
16095    3      3       0     0.64E-03   0.32E-02        0.3
16096    4      4       1     0.13E-07   0.13E-07        0.3
16097  ----  ------  ------  ---------  ---------  ---------
16098  Convergence criterion met
16099
16100  Ground state ag       -128.914433615458 a.u.
16101
16102  ----------------------------------------------------------------------------
16103  Root   1 singlet b3g            1.278079458 a.u.               34.7783 eV
16104  ----------------------------------------------------------------------------
16105     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
16106     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
16107     Transition Moments   YY  0.00000  YZ  0.00078  ZZ  0.00000
16108     Dipole Oscillator Strength                         0.00000
16109
16110     Occ.    3  b1u ---  Virt.    8  b2u    0.70618
16111     Occ.    5  b2u ---  Virt.    6  b1u   -0.70803
16112
16113              Target root =      1
16114          Target symmetry = none
16115      Ground state energy =   -128.914433615458
16116        Excitation energy =      1.278079458379
16117     Excited state energy =   -127.636354157079
16118
16119
16120    1 smallest eigenvalue differences (eV)
16121--------------------------------------------------------
16122  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
16123--------------------------------------------------------
16124    1    1    5    6 b3g      -0.567     0.840    38.296
16125--------------------------------------------------------
16126
16127  Entering Davidson iterations
16128  Restricted triplet excited states
16129
16130  Iter   NTrls   NConv    DeltaV     DeltaE      Time
16131  ----  ------  ------  ---------  ---------  ---------
16132    1      1       0     0.20E-01   0.10+100        0.3
16133    2      2       0     0.30E-01   0.18E-01        0.3
16134    3      3       0     0.13E-02   0.23E-03        0.3
16135    4      4       1     0.43E-09   0.51E-07        0.3
16136  ----  ------  ------  ---------  ---------  ---------
16137  Convergence criterion met
16138
16139  Ground state ag       -128.914433615458 a.u.
16140
16141  ----------------------------------------------------------------------------
16142  Root   1 triplet b3g            1.240685241 a.u.               33.7608 eV
16143  ----------------------------------------------------------------------------
16144     Transition Moments                    Spin forbidden
16145     Oscillator Strength                   Spin forbidden
16146
16147     Occ.    3  b1u ---  Virt.    8  b2u   -0.70692
16148     Occ.    5  b2u ---  Virt.    6  b1u   -0.70729
16149
16150              Target root =      1
16151          Target symmetry = none
16152      Ground state energy =   -128.914433615458
16153        Excitation energy =      1.240685240824
16154     Excited state energy =   -127.673748374635
16155
16156
16157 Task  times  cpu:        3.0s     wall:        3.0s
16158
16159
16160                                NWChem Input Module
16161                                -------------------
16162
16163
16164
16165                                 NWChem DFT Module
16166                                 -----------------
16167
16168
16169
16170
16171 Summary of "ao basis" -> "ao basis" (cartesian)
16172 ------------------------------------------------------------------------------
16173       Tag                 Description            Shells   Functions and Types
16174 ---------------- ------------------------------  ------  ---------------------
16175 Ne                      user specified              6       15   3s2p1d
16176
16177
16178      Symmetry analysis of basis
16179      --------------------------
16180
16181        ag          6
16182        au          0
16183        b1g         1
16184        b1u         2
16185        b2g         1
16186        b2u         2
16187        b3g         1
16188        b3u         2
16189
16190  Caching 1-el integrals
16191
16192            General Information
16193            -------------------
16194          SCF calculation type: DFT
16195          Wavefunction type:  closed shell.
16196          No. of atoms     :     5
16197          No. of electrons :    10
16198           Alpha electrons :     5
16199            Beta electrons :     5
16200          Charge           :     0
16201          Spin multiplicity:     1
16202          Use of symmetry is: off; symmetry adaption is: on
16203          Maximum number of iterations:  30
16204          AO basis - number of functions:    15
16205                     number of shells:     6
16206          Convergence on energy requested: 1.00D-06
16207          Convergence on density requested: 1.00D-05
16208          Convergence on gradient requested: 5.00D-04
16209
16210              XC Information
16211              --------------
16212                   Becke 97-2 Method XC Functional
16213                     Hartree-Fock (Exact) Exchange  0.210
16214                 Becke 1997-2  Exchange Functional  1.000
16215                Becke 1997-2 Correlation Potential  1.000
16216
16217             Grid Information
16218             ----------------
16219          Grid used for XC integration:  medium
16220          Radial quadrature: Mura-Knowles
16221          Angular quadrature: Lebedev.
16222          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
16223          ---              ---------- --------- --------- ---------
16224          bq                  0.00        0           0.0         0
16225          Ne                  0.50       49           3.0       434
16226          Grid pruning is: on
16227          Number of quadrature shells:    49
16228          Spatial weights used:  Erf1
16229
16230          Convergence Information
16231          -----------------------
16232          Convergence aids based upon iterative change in
16233          total energy or number of iterations.
16234          Levelshifting, if invoked, occurs when the
16235          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
16236          DIIS, if invoked, will attempt to extrapolate
16237          using up to (NFOCK): 10 stored Fock matrices.
16238
16239                    Damping( 0%)  Levelshifting(0.5)       DIIS
16240                  --------------- ------------------- ---------------
16241          dE  on:    start            ASAP                start
16242          dE off:    2 iters         30 iters            30 iters
16243
16244
16245      Screening Tolerance Information
16246      -------------------------------
16247          Density screening/tol_rho: 1.00D-10
16248          AO Gaussian exp screening on grid/accAOfunc:  14
16249          CD Gaussian exp screening on grid/accCDfunc:  20
16250          XC Gaussian exp screening on grid/accXCfunc:  20
16251          Schwarz screening/accCoul: 1.00D-08
16252
16253
16254      Superposition of Atomic Density Guess
16255      -------------------------------------
16256
16257 Sum of atomic energies:        -128.50462544
16258
16259      Non-variational initial energy
16260      ------------------------------
16261
16262 Total energy =    -128.504625
16263 1-e energy   =    -182.542959
16264 2-e energy   =      54.038334
16265 HOMO         =      -0.852608
16266 LUMO         =       1.078252
16267
16268
16269      Symmetry analysis of molecular orbitals - initial
16270      -------------------------------------------------
16271
16272  Numbering of irreducible representations:
16273
16274     1 ag          2 au          3 b1g         4 b1u         5 b2g
16275     6 b2u         7 b3g         8 b3u
16276
16277  Orbital symmetries:
16278
16279     1 ag          2 ag          3 b1u         4 b3u         5 b2u
16280     6 b1u         7 b3u         8 b2u         9 ag         10 ag
16281    11 b2g        12 b3g        13 b1g        14 ag         15 ag
16282
16283   Time after variat. SCF:     54.1
16284   Time prior to 1st pass:     54.1
16285
16286 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
16287 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
16288 Max. records in memory =      9        Max. recs in file   = *********
16289
16290
16291           Memory utilization after 1st SCF pass:
16292           Heap Space remaining (MW):       13.00            12995161
16293          Stack Space remaining (MW):       13.11            13106992
16294
16295   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
16296 ---------------- ----- ----------------- --------- --------- ---------  ------
16297 d= 0,ls=0.0,diis     1   -128.9196236320 -1.29D+02  2.49D-03  4.20D-02    54.2
16298 d= 0,ls=0.0,diis     2   -128.9200085178 -3.85D-04  3.43D-04  4.80D-05    54.4
16299 d= 0,ls=0.0,diis     3   -128.9201748414 -1.66D-04  1.93D-04  6.48D-05    54.6
16300 d= 0,ls=0.0,diis     4   -128.9201797451 -4.90D-06  1.89D-05  3.74D-07    54.7
16301 d= 0,ls=0.0,diis     5   -128.9201797845 -3.95D-08  2.68D-06  5.50D-09    54.9
16302
16303
16304         Total DFT energy =     -128.920179784530
16305      One electron energy =     -182.533090610317
16306           Coulomb energy =       66.086962632472
16307    Exchange-Corr. energy =      -12.474051806686
16308 Nuclear repulsion energy =        0.000000000000
16309
16310 Numeric. integr. density =        9.999999384767
16311
16312     Total iterative time =      0.8s
16313
16314
16315
16316                  Occupations of the irreducible representations
16317                  ----------------------------------------------
16318
16319                     irrep           alpha         beta
16320                     --------     --------     --------
16321                     ag                2.0          2.0
16322                     au                0.0          0.0
16323                     b1g               0.0          0.0
16324                     b1u               1.0          1.0
16325                     b2g               0.0          0.0
16326                     b2u               1.0          1.0
16327                     b3g               0.0          0.0
16328                     b3u               1.0          1.0
16329
16330
16331                       DFT Final Molecular Orbital Analysis
16332                       ------------------------------------
16333
16334 Vector    1  Occ=2.000000D+00  E=-3.096300D+01  Symmetry=ag
16335              MO Center=  7.1D-20,  6.6D-13,  1.7D-20, r^2= 9.5D-03
16336   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16337  ----- ------------  ---------------      ----- ------------  ---------------
16338     1      0.999401  5 Ne s
16339
16340 Vector    2  Occ=2.000000D+00  E=-1.465915D+00  Symmetry=ag
16341              MO Center= -3.4D-17,  5.5D-10, -5.9D-17, r^2= 2.7D-01
16342   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16343  ----- ------------  ---------------      ----- ------------  ---------------
16344     2      0.572589  5 Ne s                  3      0.509779  5 Ne s
16345     1     -0.258747  5 Ne s
16346
16347 Vector    3  Occ=2.000000D+00  E=-5.700311D-01  Symmetry=b1u
16348              MO Center= -5.7D-18, -9.6D-11,  9.1D-17, r^2= 3.5D-01
16349   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16350  ----- ------------  ---------------      ----- ------------  ---------------
16351     6      0.806844  5 Ne pz                 9      0.326965  5 Ne pz
16352
16353 Vector    4  Occ=2.000000D+00  E=-5.700290D-01  Symmetry=b3u
16354              MO Center=  8.7D-17, -9.6D-11, -2.0D-17, r^2= 3.5D-01
16355   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16356  ----- ------------  ---------------      ----- ------------  ---------------
16357     4      0.806845  5 Ne px                 7      0.326963  5 Ne px
16358
16359 Vector    5  Occ=2.000000D+00  E=-5.700269D-01  Symmetry=b2u
16360              MO Center=  7.9D-19, -3.9D-10,  7.8D-18, r^2= 3.5D-01
16361   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16362  ----- ------------  ---------------      ----- ------------  ---------------
16363     5      0.806847  5 Ne py                 8      0.326960  5 Ne py
16364
16365 Vector    6  Occ=0.000000D+00  E= 8.488317D-01  Symmetry=b1u
16366              MO Center=  9.1D-18, -4.3D-10, -4.9D-16, r^2= 1.1D+00
16367   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16368  ----- ------------  ---------------      ----- ------------  ---------------
16369     9      1.076933  5 Ne pz                 6     -0.784662  5 Ne pz
16370
16371 Vector    7  Occ=0.000000D+00  E= 8.488389D-01  Symmetry=b3u
16372              MO Center= -1.3D-16, -4.3D-10,  1.1D-17, r^2= 1.1D+00
16373   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16374  ----- ------------  ---------------      ----- ------------  ---------------
16375     7      1.076934  5 Ne px                 4     -0.784660  5 Ne px
16376
16377 Vector    8  Occ=0.000000D+00  E= 8.488460D-01  Symmetry=b2u
16378              MO Center= -8.1D-22,  2.9D-11,  1.0D-21, r^2= 1.1D+00
16379   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16380  ----- ------------  ---------------      ----- ------------  ---------------
16381     8      1.076934  5 Ne py                 5     -0.784658  5 Ne py
16382
16383 Vector    9  Occ=0.000000D+00  E= 1.111849D+00  Symmetry=ag
16384              MO Center=  1.1D-16, -9.0D-10,  4.9D-16, r^2= 9.3D-01
16385   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16386  ----- ------------  ---------------      ----- ------------  ---------------
16387     3      2.623813  5 Ne s                  2     -1.476478  5 Ne s
16388    10     -0.546351  5 Ne dxx               13     -0.546353  5 Ne dyy
16389    15     -0.546350  5 Ne dzz
16390
16391 Vector   10  Occ=0.000000D+00  E= 2.672562D+00  Symmetry=ag
16392              MO Center= -3.0D-18,  4.7D-11, -8.3D-18, r^2= 4.1D-01
16393   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16394  ----- ------------  ---------------      ----- ------------  ---------------
16395    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
16396    13     -0.258818  5 Ne dyy
16397
16398 Vector   11  Occ=0.000000D+00  E= 2.672562D+00  Symmetry=b2g
16399              MO Center= -3.4D-18,  9.3D-27,  8.8D-18, r^2= 4.1D-01
16400   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16401  ----- ------------  ---------------      ----- ------------  ---------------
16402    12      1.732051  5 Ne dxz
16403
16404 Vector   12  Occ=0.000000D+00  E= 2.672564D+00  Symmetry=b3g
16405              MO Center=  1.8D-28,  5.3D-10, -7.8D-18, r^2= 4.1D-01
16406   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16407  ----- ------------  ---------------      ----- ------------  ---------------
16408    14      1.732051  5 Ne dyz
16409
16410 Vector   13  Occ=0.000000D+00  E= 2.672566D+00  Symmetry=b1g
16411              MO Center= -8.2D-19,  5.3D-10, -1.6D-29, r^2= 4.1D-01
16412   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16413  ----- ------------  ---------------      ----- ------------  ---------------
16414    11      1.732051  5 Ne dxy
16415
16416 Vector   14  Occ=0.000000D+00  E= 2.672566D+00  Symmetry=ag
16417              MO Center= -4.6D-17,  6.6D-10, -2.2D-17, r^2= 4.1D-01
16418   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16419  ----- ------------  ---------------      ----- ------------  ---------------
16420    13      0.965925  5 Ne dyy               10     -0.707108  5 Ne dxx
16421    15     -0.258820  5 Ne dzz
16422
16423 Vector   15  Occ=0.000000D+00  E= 4.863973D+00  Symmetry=ag
16424              MO Center=  1.1D-17,  4.9D-12,  1.4D-18, r^2= 5.6D-01
16425   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16426  ----- ------------  ---------------      ----- ------------  ---------------
16427     3      2.651675  5 Ne s                 10     -1.416351  5 Ne dxx
16428    13     -1.416351  5 Ne dyy               15     -1.416350  5 Ne dzz
16429     1     -0.439696  5 Ne s                  2      0.393633  5 Ne s
16430
16431
16432 center of mass
16433 --------------
16434 x =   0.00000000 y =   0.00000000 z =   0.00000000
16435
16436 moments of inertia (a.u.)
16437 ------------------
16438           0.000000000000           0.000000000000           0.000000000000
16439           0.000000000000           0.000000000000           0.000000000000
16440           0.000000000000           0.000000000000           0.000000000000
16441
16442     Multipole analysis of the density
16443     ---------------------------------
16444
16445     L   x y z        total         alpha         beta         nuclear
16446     -   - - -        -----         -----         ----         -------
16447     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
16448
16449     1   1 0 0      0.000000      0.000000      0.000000      0.000000
16450     1   0 1 0      0.000000      0.000000      0.000000      0.000000
16451     1   0 0 1      0.000000      0.000000      0.000000      0.000000
16452
16453     2   2 0 0     -3.177758     -1.588879     -1.588879      0.000000
16454     2   1 1 0      0.000000      0.000000      0.000000      0.000000
16455     2   1 0 1      0.000000      0.000000      0.000000      0.000000
16456     2   0 2 0     -3.177752     -1.588876     -1.588876      0.000000
16457     2   0 1 1      0.000000      0.000000      0.000000      0.000000
16458     2   0 0 2     -3.177764     -1.588882     -1.588882      0.000000
16459
16460                                NWChem TDDFT Module
16461                                -------------------
16462
16463
16464            General Information
16465            -------------------
16466           No. of orbitals :    30
16467            Alpha orbitals :    15
16468             Beta orbitals :    15
16469        Alpha frozen cores :     0
16470         Beta frozen cores :     0
16471     Alpha frozen virtuals :     0
16472      Beta frozen virtuals :     0
16473         Spin multiplicity :     1
16474    Number of AO functions :    15
16475        Use of symmetry is : off
16476      Symmetry adaption is : on
16477         Schwarz screening : 0.10D-07
16478
16479              XC Information
16480              --------------
16481            Becke 97-2 Method XC Functional
16482              Hartree-Fock (Exact) Exchange   0.21
16483          Becke 1997-2  Exchange Functional   1.00
16484         Becke 1997-2 Correlation Potential   1.00
16485
16486             TDDFT Information
16487             -----------------
16488          Calculation type : Tamm-Dancoff TDDFT
16489         Wavefunction type : Restricted singlets & triplets
16490          No. of electrons :    10
16491           Alpha electrons :     5
16492            Beta electrons :     5
16493              No. of roots :     1
16494          Max subspacesize :  4200
16495            Max iterations :   100
16496               Target root :     1
16497           Target symmetry : none
16498      Symmetry restriction : off
16499                 Algorithm : Optimal
16500        Davidson threshold : 0.10D-03
16501
16502            Memory Information
16503            ------------------
16504          Available GA space size is          26214175 doubles
16505          Available MA space size is          26213013 doubles
16506          Length of a trial vector is           50
16507          Algorithm : Incore multiple tensor contraction
16508          Estimated peak GA usage is            632525 doubles
16509          Estimated peak MA usage is               600 doubles
16510
16511    1 smallest eigenvalue differences (eV)
16512--------------------------------------------------------
16513  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
16514--------------------------------------------------------
16515    1    1    5    6 b3g      -0.570     0.849    38.609
16516--------------------------------------------------------
16517
16518  Entering Davidson iterations
16519  Restricted singlet excited states
16520
16521  Iter   NTrls   NConv    DeltaV     DeltaE      Time
16522  ----  ------  ------  ---------  ---------  ---------
16523    1      1       0     0.15E-01   0.10+100        0.3
16524    2      2       0     0.24E-02   0.10E-03        0.3
16525    3      3       0     0.22E-02   0.11E-02        0.3
16526    4      4       1     0.11E-06   0.15E-06        0.3
16527  ----  ------  ------  ---------  ---------  ---------
16528  Convergence criterion met
16529
16530  Ground state ag       -128.920179784530 a.u.
16531
16532  ----------------------------------------------------------------------------
16533  Root   1 singlet b3g            1.289716517 a.u.               35.0950 eV
16534  ----------------------------------------------------------------------------
16535     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
16536     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
16537     Transition Moments   YY  0.00000  YZ -0.00246  ZZ  0.00000
16538     Dipole Oscillator Strength                         0.00000
16539
16540     Occ.    3  b1u ---  Virt.    8  b2u   -0.70418
16541     Occ.    5  b2u ---  Virt.    6  b1u    0.71002
16542
16543              Target root =      1
16544          Target symmetry = none
16545      Ground state energy =   -128.920179784530
16546        Excitation energy =      1.289716517115
16547     Excited state energy =   -127.630463267415
16548
16549
16550    1 smallest eigenvalue differences (eV)
16551--------------------------------------------------------
16552  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
16553--------------------------------------------------------
16554    1    1    5    6 b3g      -0.570     0.849    38.609
16555--------------------------------------------------------
16556
16557  Entering Davidson iterations
16558  Restricted triplet excited states
16559
16560  Iter   NTrls   NConv    DeltaV     DeltaE      Time
16561  ----  ------  ------  ---------  ---------  ---------
16562    1      1       0     0.20E-01   0.10+100        0.3
16563    2      2       0     0.28E-01   0.19E-01        0.3
16564    3      3       0     0.12E-02   0.21E-03        0.3
16565    4      4       1     0.57E-09   0.48E-07        0.3
16566  ----  ------  ------  ---------  ---------  ---------
16567  Convergence criterion met
16568
16569  Ground state ag       -128.920179784530 a.u.
16570
16571  ----------------------------------------------------------------------------
16572  Root   1 triplet b3g            1.251542226 a.u.               34.0562 eV
16573  ----------------------------------------------------------------------------
16574     Transition Moments                    Spin forbidden
16575     Oscillator Strength                   Spin forbidden
16576
16577     Occ.    3  b1u ---  Virt.    8  b2u   -0.70692
16578     Occ.    5  b2u ---  Virt.    6  b1u   -0.70728
16579
16580              Target root =      1
16581          Target symmetry = none
16582      Ground state energy =   -128.920179784530
16583        Excitation energy =      1.251542225609
16584     Excited state energy =   -127.668637558921
16585
16586
16587 Task  times  cpu:        3.0s     wall:        3.0s
16588
16589
16590                                NWChem Input Module
16591                                -------------------
16592
16593
16594
16595                                 NWChem DFT Module
16596                                 -----------------
16597
16598
16599
16600
16601 Summary of "ao basis" -> "ao basis" (cartesian)
16602 ------------------------------------------------------------------------------
16603       Tag                 Description            Shells   Functions and Types
16604 ---------------- ------------------------------  ------  ---------------------
16605 Ne                      user specified              6       15   3s2p1d
16606
16607
16608      Symmetry analysis of basis
16609      --------------------------
16610
16611        ag          6
16612        au          0
16613        b1g         1
16614        b1u         2
16615        b2g         1
16616        b2u         2
16617        b3g         1
16618        b3u         2
16619
16620  Caching 1-el integrals
16621
16622            General Information
16623            -------------------
16624          SCF calculation type: DFT
16625          Wavefunction type:  closed shell.
16626          No. of atoms     :     5
16627          No. of electrons :    10
16628           Alpha electrons :     5
16629            Beta electrons :     5
16630          Charge           :     0
16631          Spin multiplicity:     1
16632          Use of symmetry is: off; symmetry adaption is: on
16633          Maximum number of iterations:  30
16634          AO basis - number of functions:    15
16635                     number of shells:     6
16636          Convergence on energy requested: 1.00D-06
16637          Convergence on density requested: 1.00D-05
16638          Convergence on gradient requested: 5.00D-04
16639
16640              XC Information
16641              --------------
16642                   Becke 97-3 Method XC Functional
16643                     Hartree-Fock (Exact) Exchange  0.269
16644                 Becke 1997-3  Exchange Functional  1.000
16645                Becke 1997-3 Correlation Potential  1.000
16646
16647             Grid Information
16648             ----------------
16649          Grid used for XC integration:  medium
16650          Radial quadrature: Mura-Knowles
16651          Angular quadrature: Lebedev.
16652          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
16653          ---              ---------- --------- --------- ---------
16654          bq                  0.00        0           0.0         0
16655          Ne                  0.50       49           3.0       434
16656          Grid pruning is: on
16657          Number of quadrature shells:    49
16658          Spatial weights used:  Erf1
16659
16660          Convergence Information
16661          -----------------------
16662          Convergence aids based upon iterative change in
16663          total energy or number of iterations.
16664          Levelshifting, if invoked, occurs when the
16665          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
16666          DIIS, if invoked, will attempt to extrapolate
16667          using up to (NFOCK): 10 stored Fock matrices.
16668
16669                    Damping( 0%)  Levelshifting(0.5)       DIIS
16670                  --------------- ------------------- ---------------
16671          dE  on:    start            ASAP                start
16672          dE off:    2 iters         30 iters            30 iters
16673
16674
16675      Screening Tolerance Information
16676      -------------------------------
16677          Density screening/tol_rho: 1.00D-10
16678          AO Gaussian exp screening on grid/accAOfunc:  14
16679          CD Gaussian exp screening on grid/accCDfunc:  20
16680          XC Gaussian exp screening on grid/accXCfunc:  20
16681          Schwarz screening/accCoul: 1.00D-08
16682
16683
16684      Superposition of Atomic Density Guess
16685      -------------------------------------
16686
16687 Sum of atomic energies:        -128.50462544
16688
16689      Non-variational initial energy
16690      ------------------------------
16691
16692 Total energy =    -128.504625
16693 1-e energy   =    -182.542959
16694 2-e energy   =      54.038334
16695 HOMO         =      -0.852608
16696 LUMO         =       1.078252
16697
16698
16699      Symmetry analysis of molecular orbitals - initial
16700      -------------------------------------------------
16701
16702  Numbering of irreducible representations:
16703
16704     1 ag          2 au          3 b1g         4 b1u         5 b2g
16705     6 b2u         7 b3g         8 b3u
16706
16707  Orbital symmetries:
16708
16709     1 ag          2 ag          3 b1u         4 b3u         5 b2u
16710     6 b1u         7 b3u         8 b2u         9 ag         10 ag
16711    11 b2g        12 b3g        13 b1g        14 ag         15 ag
16712
16713   Time after variat. SCF:     57.1
16714   Time prior to 1st pass:     57.1
16715
16716 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
16717 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
16718 Max. records in memory =      9        Max. recs in file   = *********
16719
16720
16721           Memory utilization after 1st SCF pass:
16722           Heap Space remaining (MW):       13.00            12995161
16723          Stack Space remaining (MW):       13.11            13106992
16724
16725   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
16726 ---------------- ----- ----------------- --------- --------- ---------  ------
16727 d= 0,ls=0.0,diis     1   -128.9123776908 -1.29D+02  4.04D-03  3.69D-02    57.3
16728 d= 0,ls=0.0,diis     2   -128.9127397202 -3.62D-04  2.12D-03  2.33D-03    57.5
16729 d= 0,ls=0.0,diis     3   -128.9132177035 -4.78D-04  9.73D-04  1.52D-03    57.7
16730 d= 0,ls=0.0,diis     4   -128.9133289075 -1.11D-04  3.11D-05  5.82D-07    57.9
16731 d= 0,ls=0.0,diis     5   -128.9133289676 -6.01D-08  5.83D-06  4.86D-08    58.2
16732
16733
16734         Total DFT energy =     -128.913328967642
16735      One electron energy =     -182.435152793769
16736           Coulomb energy =       65.975336340792
16737    Exchange-Corr. energy =      -12.453512514665
16738 Nuclear repulsion energy =        0.000000000000
16739
16740 Numeric. integr. density =        9.999999372729
16741
16742     Total iterative time =      1.0s
16743
16744
16745
16746                  Occupations of the irreducible representations
16747                  ----------------------------------------------
16748
16749                     irrep           alpha         beta
16750                     --------     --------     --------
16751                     ag                2.0          2.0
16752                     au                0.0          0.0
16753                     b1g               0.0          0.0
16754                     b1u               1.0          1.0
16755                     b2g               0.0          0.0
16756                     b2u               1.0          1.0
16757                     b3g               0.0          0.0
16758                     b3u               1.0          1.0
16759
16760
16761                       DFT Final Molecular Orbital Analysis
16762                       ------------------------------------
16763
16764 Vector    1  Occ=2.000000D+00  E=-3.110750D+01  Symmetry=ag
16765              MO Center=  1.5D-19,  9.0D-13, -8.5D-20, r^2= 9.5D-03
16766   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16767  ----- ------------  ---------------      ----- ------------  ---------------
16768     1      0.999527  5 Ne s
16769
16770 Vector    2  Occ=2.000000D+00  E=-1.502344D+00  Symmetry=ag
16771              MO Center= -2.4D-18,  7.4D-10, -1.1D-17, r^2= 2.7D-01
16772   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16773  ----- ------------  ---------------      ----- ------------  ---------------
16774     2      0.572321  5 Ne s                  3      0.513194  5 Ne s
16775     1     -0.259021  5 Ne s
16776
16777 Vector    3  Occ=2.000000D+00  E=-5.929074D-01  Symmetry=b1u
16778              MO Center=  1.1D-17, -1.9D-10,  1.6D-16, r^2= 3.5D-01
16779   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16780  ----- ------------  ---------------      ----- ------------  ---------------
16781     6      0.804497  5 Ne pz                 9      0.330179  5 Ne pz
16782
16783 Vector    4  Occ=2.000000D+00  E=-5.929053D-01  Symmetry=b3u
16784              MO Center=  4.4D-18, -1.1D-27, -4.9D-27, r^2= 3.5D-01
16785   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16786  ----- ------------  ---------------      ----- ------------  ---------------
16787     4      0.804499  5 Ne px                 7      0.330177  5 Ne px
16788
16789 Vector    5  Occ=2.000000D+00  E=-5.929032D-01  Symmetry=b2u
16790              MO Center= -2.3D-17, -4.9D-10, -3.6D-17, r^2= 3.5D-01
16791   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16792  ----- ------------  ---------------      ----- ------------  ---------------
16793     5      0.804500  5 Ne py                 8      0.330175  5 Ne py
16794
16795 Vector    6  Occ=0.000000D+00  E= 8.503757D-01  Symmetry=b1u
16796              MO Center= -4.1D-18, -7.7D-10, -9.9D-16, r^2= 1.1D+00
16797   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16798  ----- ------------  ---------------      ----- ------------  ---------------
16799     9      1.075952  5 Ne pz                 6     -0.787068  5 Ne pz
16800
16801 Vector    7  Occ=0.000000D+00  E= 8.503828D-01  Symmetry=b3u
16802              MO Center=  3.9D-16, -7.7D-10, -4.1D-18, r^2= 1.1D+00
16803   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16804  ----- ------------  ---------------      ----- ------------  ---------------
16805     7      1.075953  5 Ne px                 4     -0.787066  5 Ne px
16806
16807 Vector    8  Occ=0.000000D+00  E= 8.503900D-01  Symmetry=b2u
16808              MO Center= -4.8D-21,  4.4D-11,  9.6D-22, r^2= 1.1D+00
16809   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16810  ----- ------------  ---------------      ----- ------------  ---------------
16811     8      1.075953  5 Ne py                 5     -0.787064  5 Ne py
16812
16813 Vector    9  Occ=0.000000D+00  E= 1.109484D+00  Symmetry=ag
16814              MO Center= -3.8D-16, -1.6D-09,  9.2D-16, r^2= 9.3D-01
16815   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16816  ----- ------------  ---------------      ----- ------------  ---------------
16817     3      2.641953  5 Ne s                  2     -1.473950  5 Ne s
16818    10     -0.556179  5 Ne dxx               13     -0.556180  5 Ne dyy
16819    15     -0.556177  5 Ne dzz
16820
16821 Vector   10  Occ=0.000000D+00  E= 2.703533D+00  Symmetry=ag
16822              MO Center= -1.2D-17,  8.9D-11, -8.0D-17, r^2= 4.1D-01
16823   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16824  ----- ------------  ---------------      ----- ------------  ---------------
16825    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
16826    13     -0.258819  5 Ne dyy
16827
16828 Vector   11  Occ=0.000000D+00  E= 2.703533D+00  Symmetry=b2g
16829              MO Center= -6.9D-18, -8.8D-29,  4.2D-18, r^2= 4.1D-01
16830   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16831  ----- ------------  ---------------      ----- ------------  ---------------
16832    12      1.732051  5 Ne dxz
16833
16834 Vector   12  Occ=0.000000D+00  E= 2.703535D+00  Symmetry=b3g
16835              MO Center= -1.8D-19,  9.6D-10,  3.6D-17, r^2= 4.1D-01
16836   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16837  ----- ------------  ---------------      ----- ------------  ---------------
16838    14      1.732051  5 Ne dyz
16839
16840 Vector   13  Occ=0.000000D+00  E= 2.703537D+00  Symmetry=b1g
16841              MO Center=  2.3D-17,  7.7D-10, -1.3D-19, r^2= 4.1D-01
16842   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16843  ----- ------------  ---------------      ----- ------------  ---------------
16844    11      1.732051  5 Ne dxy
16845
16846 Vector   14  Occ=0.000000D+00  E= 2.703537D+00  Symmetry=ag
16847              MO Center=  4.5D-18,  1.2D-09,  4.1D-19, r^2= 4.1D-01
16848   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16849  ----- ------------  ---------------      ----- ------------  ---------------
16850    13      0.965924  5 Ne dyy               10     -0.707109  5 Ne dxx
16851    15     -0.258819  5 Ne dzz
16852
16853 Vector   15  Occ=0.000000D+00  E= 4.895060D+00  Symmetry=ag
16854              MO Center= -8.5D-19,  1.5D-11,  8.0D-18, r^2= 5.5D-01
16855   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
16856  ----- ------------  ---------------      ----- ------------  ---------------
16857     3      2.632937  5 Ne s                 10     -1.412526  5 Ne dxx
16858    13     -1.412526  5 Ne dyy               15     -1.412525  5 Ne dzz
16859     1     -0.439274  5 Ne s                  2      0.403380  5 Ne s
16860
16861
16862 center of mass
16863 --------------
16864 x =   0.00000000 y =   0.00000000 z =   0.00000000
16865
16866 moments of inertia (a.u.)
16867 ------------------
16868           0.000000000000           0.000000000000           0.000000000000
16869           0.000000000000           0.000000000000           0.000000000000
16870           0.000000000000           0.000000000000           0.000000000000
16871
16872     Multipole analysis of the density
16873     ---------------------------------
16874
16875     L   x y z        total         alpha         beta         nuclear
16876     -   - - -        -----         -----         ----         -------
16877     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
16878
16879     1   1 0 0      0.000000      0.000000      0.000000      0.000000
16880     1   0 1 0      0.000000      0.000000      0.000000      0.000000
16881     1   0 0 1      0.000000      0.000000      0.000000      0.000000
16882
16883     2   2 0 0     -3.195963     -1.597982     -1.597982      0.000000
16884     2   1 1 0      0.000000      0.000000      0.000000      0.000000
16885     2   1 0 1      0.000000      0.000000      0.000000      0.000000
16886     2   0 2 0     -3.195957     -1.597979     -1.597979      0.000000
16887     2   0 1 1      0.000000      0.000000      0.000000      0.000000
16888     2   0 0 2     -3.195969     -1.597985     -1.597985      0.000000
16889
16890                                NWChem TDDFT Module
16891                                -------------------
16892
16893
16894            General Information
16895            -------------------
16896           No. of orbitals :    30
16897            Alpha orbitals :    15
16898             Beta orbitals :    15
16899        Alpha frozen cores :     0
16900         Beta frozen cores :     0
16901     Alpha frozen virtuals :     0
16902      Beta frozen virtuals :     0
16903         Spin multiplicity :     1
16904    Number of AO functions :    15
16905        Use of symmetry is : off
16906      Symmetry adaption is : on
16907         Schwarz screening : 0.10D-07
16908
16909              XC Information
16910              --------------
16911            Becke 97-3 Method XC Functional
16912              Hartree-Fock (Exact) Exchange   0.27
16913          Becke 1997-3  Exchange Functional   1.00
16914         Becke 1997-3 Correlation Potential   1.00
16915
16916             TDDFT Information
16917             -----------------
16918          Calculation type : Tamm-Dancoff TDDFT
16919         Wavefunction type : Restricted singlets & triplets
16920          No. of electrons :    10
16921           Alpha electrons :     5
16922            Beta electrons :     5
16923              No. of roots :     1
16924          Max subspacesize :  4200
16925            Max iterations :   100
16926               Target root :     1
16927           Target symmetry : none
16928      Symmetry restriction : off
16929                 Algorithm : Optimal
16930        Davidson threshold : 0.10D-03
16931
16932            Memory Information
16933            ------------------
16934          Available GA space size is          26214175 doubles
16935          Available MA space size is          26213013 doubles
16936          Length of a trial vector is           50
16937          Algorithm : Incore multiple tensor contraction
16938          Estimated peak GA usage is            632525 doubles
16939          Estimated peak MA usage is               600 doubles
16940
16941    1 smallest eigenvalue differences (eV)
16942--------------------------------------------------------
16943  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
16944--------------------------------------------------------
16945    1    1    5    6 b3g      -0.593     0.850    39.274
16946--------------------------------------------------------
16947
16948  Entering Davidson iterations
16949  Restricted singlet excited states
16950
16951  Iter   NTrls   NConv    DeltaV     DeltaE      Time
16952  ----  ------  ------  ---------  ---------  ---------
16953    1      1       0     0.15E-01   0.10+100        0.3
16954    2      2       0     0.16E-01   0.33E-03        0.3
16955    3      3       0     0.81E-03   0.33E-02        0.3
16956    4      4       1     0.69E-08   0.20E-07        0.3
16957  ----  ------  ------  ---------  ---------  ---------
16958  Convergence criterion met
16959
16960  Ground state ag       -128.913328967642 a.u.
16961
16962  ----------------------------------------------------------------------------
16963  Root   1 singlet b3g            1.277499302 a.u.               34.7625 eV
16964  ----------------------------------------------------------------------------
16965     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
16966     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
16967     Transition Moments   YY  0.00000  YZ  0.00079  ZZ  0.00000
16968     Dipole Oscillator Strength                         0.00000
16969
16970     Occ.    3  b1u ---  Virt.    8  b2u    0.70618
16971     Occ.    5  b2u ---  Virt.    6  b1u   -0.70804
16972
16973              Target root =      1
16974          Target symmetry = none
16975      Ground state energy =   -128.913328967642
16976        Excitation energy =      1.277499302164
16977     Excited state energy =   -127.635829665478
16978
16979
16980    1 smallest eigenvalue differences (eV)
16981--------------------------------------------------------
16982  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
16983--------------------------------------------------------
16984    1    1    5    6 b3g      -0.593     0.850    39.274
16985--------------------------------------------------------
16986
16987  Entering Davidson iterations
16988  Restricted triplet excited states
16989
16990  Iter   NTrls   NConv    DeltaV     DeltaE      Time
16991  ----  ------  ------  ---------  ---------  ---------
16992    1      1       0     0.23E-01   0.10+100        0.3
16993    2      2       0     0.34E-01   0.21E-01        0.3
16994    3      3       0     0.17E-02   0.31E-03        0.3
16995    4      4       1     0.13E-08   0.92E-07        0.3
16996  ----  ------  ------  ---------  ---------  ---------
16997  Convergence criterion met
16998
16999  Ground state ag       -128.913328967642 a.u.
17000
17001  ----------------------------------------------------------------------------
17002  Root   1 triplet b3g            1.234523125 a.u.               33.5931 eV
17003  ----------------------------------------------------------------------------
17004     Transition Moments                    Spin forbidden
17005     Oscillator Strength                   Spin forbidden
17006
17007     Occ.    3  b1u ---  Virt.    8  b2u   -0.70694
17008     Occ.    5  b2u ---  Virt.    6  b1u   -0.70726
17009
17010              Target root =      1
17011          Target symmetry = none
17012      Ground state energy =   -128.913328967642
17013        Excitation energy =      1.234523124835
17014     Excited state energy =   -127.678805842807
17015
17016
17017 Task  times  cpu:        3.3s     wall:        3.3s
17018
17019
17020                                NWChem Input Module
17021                                -------------------
17022
17023
17024
17025                                 NWChem DFT Module
17026                                 -----------------
17027
17028
17029
17030
17031 Summary of "ao basis" -> "ao basis" (cartesian)
17032 ------------------------------------------------------------------------------
17033       Tag                 Description            Shells   Functions and Types
17034 ---------------- ------------------------------  ------  ---------------------
17035 Ne                      user specified              6       15   3s2p1d
17036
17037
17038      Symmetry analysis of basis
17039      --------------------------
17040
17041        ag          6
17042        au          0
17043        b1g         1
17044        b1u         2
17045        b2g         1
17046        b2u         2
17047        b3g         1
17048        b3u         2
17049
17050  Caching 1-el integrals
17051
17052            General Information
17053            -------------------
17054          SCF calculation type: DFT
17055          Wavefunction type:  closed shell.
17056          No. of atoms     :     5
17057          No. of electrons :    10
17058           Alpha electrons :     5
17059            Beta electrons :     5
17060          Charge           :     0
17061          Spin multiplicity:     1
17062          Use of symmetry is: off; symmetry adaption is: on
17063          Maximum number of iterations:  30
17064          AO basis - number of functions:    15
17065                     number of shells:     6
17066          Convergence on energy requested: 1.00D-06
17067          Convergence on density requested: 1.00D-05
17068          Convergence on gradient requested: 5.00D-04
17069
17070              XC Information
17071              --------------
17072                   Becke 97-D Method XC Functional
17073                  Becke 1997-D Exchange Functional  1.000
17074                Becke 1997-D Correlation Potential  1.000
17075
17076             Grid Information
17077             ----------------
17078          Grid used for XC integration:  medium
17079          Radial quadrature: Mura-Knowles
17080          Angular quadrature: Lebedev.
17081          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
17082          ---              ---------- --------- --------- ---------
17083          bq                  0.00        0           0.0         0
17084          Ne                  0.50       49           3.0       434
17085          Grid pruning is: on
17086          Number of quadrature shells:    49
17087          Spatial weights used:  Erf1
17088
17089          Convergence Information
17090          -----------------------
17091          Convergence aids based upon iterative change in
17092          total energy or number of iterations.
17093          Levelshifting, if invoked, occurs when the
17094          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
17095          DIIS, if invoked, will attempt to extrapolate
17096          using up to (NFOCK): 10 stored Fock matrices.
17097
17098                    Damping( 0%)  Levelshifting(0.5)       DIIS
17099                  --------------- ------------------- ---------------
17100          dE  on:    start            ASAP                start
17101          dE off:    2 iters         30 iters            30 iters
17102
17103
17104      Screening Tolerance Information
17105      -------------------------------
17106          Density screening/tol_rho: 1.00D-10
17107          AO Gaussian exp screening on grid/accAOfunc:  14
17108          CD Gaussian exp screening on grid/accCDfunc:  20
17109          XC Gaussian exp screening on grid/accXCfunc:  20
17110          Schwarz screening/accCoul: 1.00D-08
17111
17112
17113      Superposition of Atomic Density Guess
17114      -------------------------------------
17115
17116 Sum of atomic energies:        -128.50462544
17117
17118      Non-variational initial energy
17119      ------------------------------
17120
17121 Total energy =    -128.504625
17122 1-e energy   =    -182.542959
17123 2-e energy   =      54.038334
17124 HOMO         =      -0.852608
17125 LUMO         =       1.078252
17126
17127
17128      Symmetry analysis of molecular orbitals - initial
17129      -------------------------------------------------
17130
17131  Numbering of irreducible representations:
17132
17133     1 ag          2 au          3 b1g         4 b1u         5 b2g
17134     6 b2u         7 b3g         8 b3u
17135
17136  Orbital symmetries:
17137
17138     1 ag          2 ag          3 b1u         4 b3u         5 b2u
17139     6 b1u         7 b3u         8 b2u         9 ag         10 ag
17140    11 b2g        12 b3g        13 b1g        14 ag         15 ag
17141
17142   Time after variat. SCF:     60.4
17143   Time prior to 1st pass:     60.4
17144
17145 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
17146 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
17147 Max. records in memory =      9        Max. recs in file   = *********
17148
17149
17150           Memory utilization after 1st SCF pass:
17151           Heap Space remaining (MW):       13.00            12995161
17152          Stack Space remaining (MW):       13.11            13106992
17153
17154   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
17155 ---------------- ----- ----------------- --------- --------- ---------  ------
17156 d= 0,ls=0.0,diis     1   -128.9012261305 -1.29D+02  3.73D-03  8.27D-02    60.6
17157 d= 0,ls=0.0,diis     2   -128.9020101493 -7.84D-04  1.01D-04  1.57D-05    60.7
17158 d= 0,ls=0.0,diis     3   -128.9022496157 -2.39D-04  8.34D-05  1.52D-05    60.9
17159 d= 0,ls=0.0,diis     4   -128.9022508435 -1.23D-06  3.30D-05  8.41D-07    61.0
17160 d= 0,ls=0.0,diis     5   -128.9022509372 -9.36D-08  2.54D-06  7.22D-09    61.2
17161
17162
17163         Total DFT energy =     -128.902250937159
17164      One electron energy =     -182.541881383446
17165           Coulomb energy =       66.095303149839
17166    Exchange-Corr. energy =      -12.455672703553
17167 Nuclear repulsion energy =        0.000000000000
17168
17169 Numeric. integr. density =        9.999999387600
17170
17171     Total iterative time =      0.8s
17172
17173
17174
17175                  Occupations of the irreducible representations
17176                  ----------------------------------------------
17177
17178                     irrep           alpha         beta
17179                     --------     --------     --------
17180                     ag                2.0          2.0
17181                     au                0.0          0.0
17182                     b1g               0.0          0.0
17183                     b1u               1.0          1.0
17184                     b2g               0.0          0.0
17185                     b2u               1.0          1.0
17186                     b3g               0.0          0.0
17187                     b3u               1.0          1.0
17188
17189
17190                       DFT Final Molecular Orbital Analysis
17191                       ------------------------------------
17192
17193 Vector    1  Occ=2.000000D+00  E=-3.046992D+01  Symmetry=ag
17194              MO Center= -1.6D-19, -4.5D-12,  3.3D-19, r^2= 9.5D-03
17195   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17196  ----- ------------  ---------------      ----- ------------  ---------------
17197     1      0.998964  5 Ne s
17198
17199 Vector    2  Occ=2.000000D+00  E=-1.333199D+00  Symmetry=ag
17200              MO Center= -4.0D-17, -5.5D-10,  2.3D-17, r^2= 2.7D-01
17201   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17202  ----- ------------  ---------------      ----- ------------  ---------------
17203     2      0.570026  5 Ne s                  3      0.516087  5 Ne s
17204     1     -0.259336  5 Ne s
17205
17206 Vector    3  Occ=2.000000D+00  E=-4.890223D-01  Symmetry=b1u
17207              MO Center= -1.0D-33, -3.4D-34, -3.0D-17, r^2= 3.5D-01
17208   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17209  ----- ------------  ---------------      ----- ------------  ---------------
17210     6      0.807409  5 Ne pz                 9      0.326188  5 Ne pz
17211
17212 Vector    4  Occ=2.000000D+00  E=-4.890201D-01  Symmetry=b3u
17213              MO Center=  2.5D-16, -9.0D-10,  2.3D-17, r^2= 3.5D-01
17214   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17215  ----- ------------  ---------------      ----- ------------  ---------------
17216     4      0.807411  5 Ne px                 7      0.326186  5 Ne px
17217
17218 Vector    5  Occ=2.000000D+00  E=-4.890178D-01  Symmetry=b2u
17219              MO Center= -5.8D-22,  7.9D-10,  9.3D-27, r^2= 3.5D-01
17220   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17221  ----- ------------  ---------------      ----- ------------  ---------------
17222     5      0.807413  5 Ne py                 8      0.326184  5 Ne py
17223
17224 Vector    6  Occ=0.000000D+00  E= 7.925822D-01  Symmetry=b1u
17225              MO Center= -8.3D-18, -4.5D-10, -7.8D-16, r^2= 1.1D+00
17226   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17227  ----- ------------  ---------------      ----- ------------  ---------------
17228     9      1.077169  5 Ne pz                 6     -0.784080  5 Ne pz
17229
17230 Vector    7  Occ=0.000000D+00  E= 7.925895D-01  Symmetry=b3u
17231              MO Center= -2.0D-15, -4.5D-10, -1.3D-17, r^2= 1.1D+00
17232   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17233  ----- ------------  ---------------      ----- ------------  ---------------
17234     7      1.077169  5 Ne px                 4     -0.784078  5 Ne px
17235
17236 Vector    8  Occ=0.000000D+00  E= 7.925968D-01  Symmetry=b2u
17237              MO Center=  5.0D-21, -2.3D-10,  2.4D-21, r^2= 1.1D+00
17238   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17239  ----- ------------  ---------------      ----- ------------  ---------------
17240     8      1.077170  5 Ne py                 5     -0.784076  5 Ne py
17241
17242 Vector    9  Occ=0.000000D+00  E= 1.058482D+00  Symmetry=ag
17243              MO Center=  1.8D-15, -8.0D-25,  7.7D-16, r^2= 9.2D-01
17244   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17245  ----- ------------  ---------------      ----- ------------  ---------------
17246     3      2.604695  5 Ne s                  2     -1.480196  5 Ne s
17247    10     -0.536682  5 Ne dxx               13     -0.536683  5 Ne dyy
17248    15     -0.536680  5 Ne dzz
17249
17250 Vector   10  Occ=0.000000D+00  E= 2.585878D+00  Symmetry=ag
17251              MO Center= -6.4D-18, -2.9D-26, -5.2D-18, r^2= 4.1D-01
17252   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17253  ----- ------------  ---------------      ----- ------------  ---------------
17254    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
17255    13     -0.258819  5 Ne dyy
17256
17257 Vector   11  Occ=0.000000D+00  E= 2.585878D+00  Symmetry=b2g
17258              MO Center=  8.3D-18, -2.1D-43, -1.1D-17, r^2= 4.1D-01
17259   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17260  ----- ------------  ---------------      ----- ------------  ---------------
17261    12      1.732051  5 Ne dxz
17262
17263 Vector   12  Occ=0.000000D+00  E= 2.585880D+00  Symmetry=b3g
17264              MO Center= -3.1D-34,  4.5D-10, -1.1D-26, r^2= 4.1D-01
17265   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17266  ----- ------------  ---------------      ----- ------------  ---------------
17267    14      1.732051  5 Ne dyz
17268
17269 Vector   13  Occ=0.000000D+00  E= 2.585882D+00  Symmetry=b1g
17270              MO Center=  1.5D-18,  1.3D-09, -2.8D-27, r^2= 4.1D-01
17271   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17272  ----- ------------  ---------------      ----- ------------  ---------------
17273    11      1.732051  5 Ne dxy
17274
17275 Vector   14  Occ=0.000000D+00  E= 2.585882D+00  Symmetry=ag
17276              MO Center= -2.3D-17, -6.6D-26,  1.6D-18, r^2= 4.1D-01
17277   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17278  ----- ------------  ---------------      ----- ------------  ---------------
17279    13      0.965924  5 Ne dyy               10     -0.707108  5 Ne dxx
17280    15     -0.258820  5 Ne dzz
17281
17282 Vector   15  Occ=0.000000D+00  E= 4.741888D+00  Symmetry=ag
17283              MO Center=  7.3D-18,  2.6D-26,  2.2D-17, r^2= 5.6D-01
17284   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17285  ----- ------------  ---------------      ----- ------------  ---------------
17286     3      2.669248  5 Ne s                 10     -1.420052  5 Ne dxx
17287    13     -1.420052  5 Ne dyy               15     -1.420051  5 Ne dzz
17288     1     -0.440282  5 Ne s                  2      0.383236  5 Ne s
17289
17290
17291 center of mass
17292 --------------
17293 x =   0.00000000 y =   0.00000000 z =   0.00000000
17294
17295 moments of inertia (a.u.)
17296 ------------------
17297           0.000000000000           0.000000000000           0.000000000000
17298           0.000000000000           0.000000000000           0.000000000000
17299           0.000000000000           0.000000000000           0.000000000000
17300
17301     Multipole analysis of the density
17302     ---------------------------------
17303
17304     L   x y z        total         alpha         beta         nuclear
17305     -   - - -        -----         -----         ----         -------
17306     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
17307
17308     1   1 0 0      0.000000      0.000000      0.000000      0.000000
17309     1   0 1 0      0.000000      0.000000      0.000000      0.000000
17310     1   0 0 1      0.000000      0.000000      0.000000      0.000000
17311
17312     2   2 0 0     -3.175752     -1.587876     -1.587876      0.000000
17313     2   1 1 0      0.000000      0.000000      0.000000      0.000000
17314     2   1 0 1      0.000000      0.000000      0.000000      0.000000
17315     2   0 2 0     -3.175746     -1.587873     -1.587873      0.000000
17316     2   0 1 1      0.000000      0.000000      0.000000      0.000000
17317     2   0 0 2     -3.175758     -1.587879     -1.587879      0.000000
17318
17319                                NWChem TDDFT Module
17320                                -------------------
17321
17322
17323            General Information
17324            -------------------
17325           No. of orbitals :    30
17326            Alpha orbitals :    15
17327             Beta orbitals :    15
17328        Alpha frozen cores :     0
17329         Beta frozen cores :     0
17330     Alpha frozen virtuals :     0
17331      Beta frozen virtuals :     0
17332         Spin multiplicity :     1
17333    Number of AO functions :    15
17334        Use of symmetry is : off
17335      Symmetry adaption is : on
17336         Schwarz screening : 0.10D-07
17337
17338              XC Information
17339              --------------
17340            Becke 97-D Method XC Functional
17341           Becke 1997-D Exchange Functional   1.00
17342         Becke 1997-D Correlation Potential   1.00
17343
17344             TDDFT Information
17345             -----------------
17346          Calculation type : Tamm-Dancoff TDDFT
17347         Wavefunction type : Restricted singlets & triplets
17348          No. of electrons :    10
17349           Alpha electrons :     5
17350            Beta electrons :     5
17351              No. of roots :     1
17352          Max subspacesize :  4200
17353            Max iterations :   100
17354               Target root :     1
17355           Target symmetry : none
17356      Symmetry restriction : off
17357                 Algorithm : Optimal
17358        Davidson threshold : 0.10D-03
17359
17360            Memory Information
17361            ------------------
17362          Available GA space size is          26214175 doubles
17363          Available MA space size is          26213013 doubles
17364          Length of a trial vector is           50
17365          Algorithm : Incore multiple tensor contraction
17366          Estimated peak GA usage is            632525 doubles
17367          Estimated peak MA usage is               600 doubles
17368
17369    1 smallest eigenvalue differences (eV)
17370--------------------------------------------------------
17371  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
17372--------------------------------------------------------
17373    1    1    5    6 b3g      -0.489     0.793    34.874
17374--------------------------------------------------------
17375
17376  Entering Davidson iterations
17377  Restricted singlet excited states
17378
17379  Iter   NTrls   NConv    DeltaV     DeltaE      Time
17380  ----  ------  ------  ---------  ---------  ---------
17381    1      1       0     0.15E-01   0.10+100        0.1
17382    2      2       0     0.98E-02   0.15E-02        0.1
17383    3      3       1     0.66E-06   0.36E-04        0.1
17384  ----  ------  ------  ---------  ---------  ---------
17385  Convergence criterion met
17386
17387  Ground state ag       -128.902250937159 a.u.
17388
17389  ----------------------------------------------------------------------------
17390  Root   1 singlet b3g            1.278644493 a.u.               34.7937 eV
17391  ----------------------------------------------------------------------------
17392     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
17393     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
17394     Transition Moments   YY  0.00000  YZ  0.59684  ZZ  0.00000
17395     Dipole Oscillator Strength                         0.00000
17396
17397     Occ.    3  b1u ---  Virt.    8  b2u   -0.70483
17398     Occ.    5  b2u ---  Virt.    6  b1u   -0.70933
17399
17400              Target root =      1
17401          Target symmetry = none
17402      Ground state energy =   -128.902250937159
17403        Excitation energy =      1.278644492694
17404     Excited state energy =   -127.623606444465
17405
17406
17407    1 smallest eigenvalue differences (eV)
17408--------------------------------------------------------
17409  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
17410--------------------------------------------------------
17411    1    1    5    6 b3g      -0.489     0.793    34.874
17412--------------------------------------------------------
17413
17414  Entering Davidson iterations
17415  Restricted triplet excited states
17416
17417  Iter   NTrls   NConv    DeltaV     DeltaE      Time
17418  ----  ------  ------  ---------  ---------  ---------
17419    1      1       0     0.20E-01   0.10+100        0.1
17420    2      2       0     0.48E-02   0.19E-01        0.1
17421    3      3       1     0.61E-04   0.67E-05        0.1
17422  ----  ------  ------  ---------  ---------  ---------
17423  Convergence criterion met
17424
17425  Ground state ag       -128.902250937159 a.u.
17426
17427  ----------------------------------------------------------------------------
17428  Root   1 triplet b3g            1.243266096 a.u.               33.8310 eV
17429  ----------------------------------------------------------------------------
17430     Transition Moments                    Spin forbidden
17431     Oscillator Strength                   Spin forbidden
17432
17433     Occ.    3  b1u ---  Virt.    8  b2u   -0.70692
17434     Occ.    5  b2u ---  Virt.    6  b1u   -0.70728
17435
17436              Target root =      1
17437          Target symmetry = none
17438      Ground state energy =   -128.902250937159
17439        Excitation energy =      1.243266096377
17440     Excited state energy =   -127.658984840782
17441
17442
17443 Task  times  cpu:        1.7s     wall:        1.7s
17444
17445
17446                                NWChem Input Module
17447                                -------------------
17448
17449
17450
17451                                 NWChem DFT Module
17452                                 -----------------
17453
17454
17455
17456
17457 Summary of "ao basis" -> "ao basis" (cartesian)
17458 ------------------------------------------------------------------------------
17459       Tag                 Description            Shells   Functions and Types
17460 ---------------- ------------------------------  ------  ---------------------
17461 Ne                      user specified              6       15   3s2p1d
17462
17463
17464      Symmetry analysis of basis
17465      --------------------------
17466
17467        ag          6
17468        au          0
17469        b1g         1
17470        b1u         2
17471        b2g         1
17472        b2u         2
17473        b3g         1
17474        b3u         2
17475
17476  Caching 1-el integrals
17477
17478            General Information
17479            -------------------
17480          SCF calculation type: DFT
17481          Wavefunction type:  closed shell.
17482          No. of atoms     :     5
17483          No. of electrons :    10
17484           Alpha electrons :     5
17485            Beta electrons :     5
17486          Charge           :     0
17487          Spin multiplicity:     1
17488          Use of symmetry is: off; symmetry adaption is: on
17489          Maximum number of iterations:  30
17490          AO basis - number of functions:    15
17491                     number of shells:     6
17492          Convergence on energy requested: 1.00D-06
17493          Convergence on density requested: 1.00D-05
17494          Convergence on gradient requested: 5.00D-04
17495
17496              XC Information
17497              --------------
17498               Becke 1997GGA-1 Method XC Potential
17499               Becke 1997GGA-1 Exchange Functional  1.000
17500             Becke 1997GGA-1 Correlation Potential  1.000
17501
17502             Grid Information
17503             ----------------
17504          Grid used for XC integration:  medium
17505          Radial quadrature: Mura-Knowles
17506          Angular quadrature: Lebedev.
17507          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
17508          ---              ---------- --------- --------- ---------
17509          bq                  0.00        0           0.0         0
17510          Ne                  0.50       49           3.0       434
17511          Grid pruning is: on
17512          Number of quadrature shells:    49
17513          Spatial weights used:  Erf1
17514
17515          Convergence Information
17516          -----------------------
17517          Convergence aids based upon iterative change in
17518          total energy or number of iterations.
17519          Levelshifting, if invoked, occurs when the
17520          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
17521          DIIS, if invoked, will attempt to extrapolate
17522          using up to (NFOCK): 10 stored Fock matrices.
17523
17524                    Damping( 0%)  Levelshifting(0.5)       DIIS
17525                  --------------- ------------------- ---------------
17526          dE  on:    start            ASAP                start
17527          dE off:    2 iters         30 iters            30 iters
17528
17529
17530      Screening Tolerance Information
17531      -------------------------------
17532          Density screening/tol_rho: 1.00D-10
17533          AO Gaussian exp screening on grid/accAOfunc:  14
17534          CD Gaussian exp screening on grid/accCDfunc:  20
17535          XC Gaussian exp screening on grid/accXCfunc:  20
17536          Schwarz screening/accCoul: 1.00D-08
17537
17538
17539      Superposition of Atomic Density Guess
17540      -------------------------------------
17541
17542 Sum of atomic energies:        -128.50462544
17543
17544      Non-variational initial energy
17545      ------------------------------
17546
17547 Total energy =    -128.504625
17548 1-e energy   =    -182.542959
17549 2-e energy   =      54.038334
17550 HOMO         =      -0.852608
17551 LUMO         =       1.078252
17552
17553
17554      Symmetry analysis of molecular orbitals - initial
17555      -------------------------------------------------
17556
17557  Numbering of irreducible representations:
17558
17559     1 ag          2 au          3 b1g         4 b1u         5 b2g
17560     6 b2u         7 b3g         8 b3u
17561
17562  Orbital symmetries:
17563
17564     1 ag          2 ag          3 b1u         4 b3u         5 b2u
17565     6 b1u         7 b3u         8 b2u         9 ag         10 ag
17566    11 b2g        12 b3g        13 b1g        14 ag         15 ag
17567
17568   Time after variat. SCF:     62.1
17569   Time prior to 1st pass:     62.1
17570
17571 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
17572 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
17573 Max. records in memory =      9        Max. recs in file   = *********
17574
17575
17576           Memory utilization after 1st SCF pass:
17577           Heap Space remaining (MW):       13.00            12995161
17578          Stack Space remaining (MW):       13.11            13106992
17579
17580   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
17581 ---------------- ----- ----------------- --------- --------- ---------  ------
17582 d= 0,ls=0.0,diis     1   -128.9238463714 -1.29D+02  3.17D-03  7.79D-02    62.2
17583 d= 0,ls=0.0,diis     2   -128.9244760792 -6.30D-04  2.45D-03  2.07D-03    62.4
17584 d= 0,ls=0.0,diis     3   -128.9248321852 -3.56D-04  1.24D-03  2.35D-03    62.6
17585 d= 0,ls=0.0,diis     4   -128.9249984172 -1.66D-04  2.84D-05  9.74D-07    62.7
17586 d= 0,ls=0.0,diis     5   -128.9249985197 -1.03D-07  7.72D-06  3.80D-08    62.9
17587
17588
17589         Total DFT energy =     -128.924998519739
17590      One electron energy =     -182.638983907111
17591           Coulomb energy =       66.207009686446
17592    Exchange-Corr. energy =      -12.493024299074
17593 Nuclear repulsion energy =        0.000000000000
17594
17595 Numeric. integr. density =        9.999999398276
17596
17597     Total iterative time =      0.8s
17598
17599
17600
17601                  Occupations of the irreducible representations
17602                  ----------------------------------------------
17603
17604                     irrep           alpha         beta
17605                     --------     --------     --------
17606                     ag                2.0          2.0
17607                     au                0.0          0.0
17608                     b1g               0.0          0.0
17609                     b1u               1.0          1.0
17610                     b2g               0.0          0.0
17611                     b2u               1.0          1.0
17612                     b3g               0.0          0.0
17613                     b3u               1.0          1.0
17614
17615
17616                       DFT Final Molecular Orbital Analysis
17617                       ------------------------------------
17618
17619 Vector    1  Occ=2.000000D+00  E=-3.044515D+01  Symmetry=ag
17620              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.5D-03
17621   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17622  ----- ------------  ---------------      ----- ------------  ---------------
17623     1      0.998989  5 Ne s
17624
17625 Vector    2  Occ=2.000000D+00  E=-1.341004D+00  Symmetry=ag
17626              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 2.7D-01
17627   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17628  ----- ------------  ---------------      ----- ------------  ---------------
17629     2      0.572542  5 Ne s                  3      0.506461  5 Ne s
17630     1     -0.258660  5 Ne s
17631
17632 Vector    3  Occ=2.000000D+00  E=-4.911215D-01  Symmetry=b1u
17633              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 3.5D-01
17634   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17635  ----- ------------  ---------------      ----- ------------  ---------------
17636     6      0.809501  5 Ne pz                 9      0.323309  5 Ne pz
17637
17638 Vector    4  Occ=2.000000D+00  E=-4.911192D-01  Symmetry=b3u
17639              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 3.5D-01
17640   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17641  ----- ------------  ---------------      ----- ------------  ---------------
17642     4      0.809503  5 Ne px                 7      0.323307  5 Ne px
17643
17644 Vector    5  Occ=2.000000D+00  E=-4.911170D-01  Symmetry=b2u
17645              MO Center= -2.6D-17, -1.4D-09,  2.1D-17, r^2= 3.5D-01
17646   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17647  ----- ------------  ---------------      ----- ------------  ---------------
17648     5      0.809504  5 Ne py                 8      0.323305  5 Ne py
17649
17650 Vector    6  Occ=0.000000D+00  E= 8.087129D-01  Symmetry=b1u
17651              MO Center=  1.7D-17, -8.8D-10, -3.0D-16, r^2= 1.1D+00
17652   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17653  ----- ------------  ---------------      ----- ------------  ---------------
17654     9      1.078036  5 Ne pz                 6     -0.781920  5 Ne pz
17655
17656 Vector    7  Occ=0.000000D+00  E= 8.087203D-01  Symmetry=b3u
17657              MO Center= -1.8D-15, -8.8D-10, -1.3D-17, r^2= 1.1D+00
17658   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17659  ----- ------------  ---------------      ----- ------------  ---------------
17660     7      1.078037  5 Ne px                 4     -0.781918  5 Ne px
17661
17662 Vector    8  Occ=0.000000D+00  E= 8.087277D-01  Symmetry=b2u
17663              MO Center=  1.0D-20,  6.5D-26, -2.3D-21, r^2= 1.1D+00
17664   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17665  ----- ------------  ---------------      ----- ------------  ---------------
17666     8      1.078038  5 Ne py                 5     -0.781917  5 Ne py
17667
17668 Vector    9  Occ=0.000000D+00  E= 1.071204D+00  Symmetry=ag
17669              MO Center=  1.8D-15,  9.2D-11,  2.4D-16, r^2= 9.2D-01
17670   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17671  ----- ------------  ---------------      ----- ------------  ---------------
17672     3      2.597798  5 Ne s                  2     -1.480133  5 Ne s
17673    10     -0.532433  5 Ne dxx               13     -0.532434  5 Ne dyy
17674    15     -0.532431  5 Ne dzz
17675
17676 Vector   10  Occ=0.000000D+00  E= 2.574288D+00  Symmetry=ag
17677              MO Center= -4.1D-17,  8.5D-11,  2.9D-17, r^2= 4.1D-01
17678   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17679  ----- ------------  ---------------      ----- ------------  ---------------
17680    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
17681    13     -0.258819  5 Ne dyy
17682
17683 Vector   11  Occ=0.000000D+00  E= 2.574288D+00  Symmetry=b2g
17684              MO Center= -1.8D-17,  9.2D-27,  1.3D-17, r^2= 4.1D-01
17685   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17686  ----- ------------  ---------------      ----- ------------  ---------------
17687    12      1.732051  5 Ne dxz
17688
17689 Vector   12  Occ=0.000000D+00  E= 2.574290D+00  Symmetry=b3g
17690              MO Center=  5.4D-19,  8.8D-10, -2.1D-17, r^2= 4.1D-01
17691   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17692  ----- ------------  ---------------      ----- ------------  ---------------
17693    14      1.732051  5 Ne dyz
17694
17695 Vector   13  Occ=0.000000D+00  E= 2.574292D+00  Symmetry=b1g
17696              MO Center=  2.5D-17,  8.8D-10,  2.5D-19, r^2= 4.1D-01
17697   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17698  ----- ------------  ---------------      ----- ------------  ---------------
17699    11      1.732051  5 Ne dxy
17700
17701 Vector   14  Occ=0.000000D+00  E= 2.574292D+00  Symmetry=ag
17702              MO Center=  1.7D-17,  1.2D-09, -7.7D-19, r^2= 4.1D-01
17703   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17704  ----- ------------  ---------------      ----- ------------  ---------------
17705    13      0.965924  5 Ne dyy               10     -0.707109  5 Ne dxx
17706    15     -0.258819  5 Ne dzz
17707
17708 Vector   15  Occ=0.000000D+00  E= 4.744675D+00  Symmetry=ag
17709              MO Center=  2.4D-17, -5.2D-13,  2.9D-17, r^2= 5.7D-01
17710   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
17711  ----- ------------  ---------------      ----- ------------  ---------------
17712     3      2.677799  5 Ne s                 10     -1.421636  5 Ne dxx
17713    13     -1.421636  5 Ne dyy               15     -1.421635  5 Ne dzz
17714     1     -0.440606  5 Ne s                  2      0.379713  5 Ne s
17715
17716
17717 center of mass
17718 --------------
17719 x =   0.00000000 y =   0.00000000 z =   0.00000000
17720
17721 moments of inertia (a.u.)
17722 ------------------
17723           0.000000000000           0.000000000000           0.000000000000
17724           0.000000000000           0.000000000000           0.000000000000
17725           0.000000000000           0.000000000000           0.000000000000
17726
17727     Multipole analysis of the density
17728     ---------------------------------
17729
17730     L   x y z        total         alpha         beta         nuclear
17731     -   - - -        -----         -----         ----         -------
17732     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
17733
17734     1   1 0 0      0.000000      0.000000      0.000000      0.000000
17735     1   0 1 0      0.000000      0.000000      0.000000      0.000000
17736     1   0 0 1      0.000000      0.000000      0.000000      0.000000
17737
17738     2   2 0 0     -3.157502     -1.578751     -1.578751      0.000000
17739     2   1 1 0      0.000000      0.000000      0.000000      0.000000
17740     2   1 0 1      0.000000      0.000000      0.000000      0.000000
17741     2   0 2 0     -3.157497     -1.578748     -1.578748      0.000000
17742     2   0 1 1      0.000000      0.000000      0.000000      0.000000
17743     2   0 0 2     -3.157508     -1.578754     -1.578754      0.000000
17744
17745                                NWChem TDDFT Module
17746                                -------------------
17747
17748
17749            General Information
17750            -------------------
17751           No. of orbitals :    30
17752            Alpha orbitals :    15
17753             Beta orbitals :    15
17754        Alpha frozen cores :     0
17755         Beta frozen cores :     0
17756     Alpha frozen virtuals :     0
17757      Beta frozen virtuals :     0
17758         Spin multiplicity :     1
17759    Number of AO functions :    15
17760        Use of symmetry is : off
17761      Symmetry adaption is : on
17762         Schwarz screening : 0.10D-07
17763
17764              XC Information
17765              --------------
17766        Becke 1997GGA-1 Method XC Potential
17767        Becke 1997GGA-1 Exchange Functional   1.00
17768      Becke 1997GGA-1 Correlation Potential   1.00
17769
17770             TDDFT Information
17771             -----------------
17772          Calculation type : Tamm-Dancoff TDDFT
17773         Wavefunction type : Restricted singlets & triplets
17774          No. of electrons :    10
17775           Alpha electrons :     5
17776            Beta electrons :     5
17777              No. of roots :     1
17778          Max subspacesize :  4200
17779            Max iterations :   100
17780               Target root :     1
17781           Target symmetry : none
17782      Symmetry restriction : off
17783                 Algorithm : Optimal
17784        Davidson threshold : 0.10D-03
17785
17786            Memory Information
17787            ------------------
17788          Available GA space size is          26214175 doubles
17789          Available MA space size is          26213013 doubles
17790          Length of a trial vector is           50
17791          Algorithm : Incore multiple tensor contraction
17792          Estimated peak GA usage is            632525 doubles
17793          Estimated peak MA usage is               600 doubles
17794
17795    1 smallest eigenvalue differences (eV)
17796--------------------------------------------------------
17797  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
17798--------------------------------------------------------
17799    1    1    5    6 b3g      -0.491     0.809    35.370
17800--------------------------------------------------------
17801
17802  Entering Davidson iterations
17803  Restricted singlet excited states
17804
17805  Iter   NTrls   NConv    DeltaV     DeltaE      Time
17806  ----  ------  ------  ---------  ---------  ---------
17807    1      1       0     0.17E-01   0.10+100        0.1
17808    2      2       0     0.11E-01   0.46E-02        0.1
17809    3      3       1     0.14E-05   0.45E-04        0.1
17810  ----  ------  ------  ---------  ---------  ---------
17811  Convergence criterion met
17812
17813  Ground state ag       -128.924998519739 a.u.
17814
17815  ----------------------------------------------------------------------------
17816  Root   1 singlet b3g            1.290718583 a.u.               35.1223 eV
17817  ----------------------------------------------------------------------------
17818     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
17819     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
17820     Transition Moments   YY  0.00000  YZ  0.59417  ZZ  0.00000
17821     Dipole Oscillator Strength                         0.00000
17822
17823     Occ.    3  b1u ---  Virt.    8  b2u   -0.70635
17824     Occ.    5  b2u ---  Virt.    6  b1u   -0.70782
17825
17826              Target root =      1
17827          Target symmetry = none
17828      Ground state energy =   -128.924998519739
17829        Excitation energy =      1.290718582967
17830     Excited state energy =   -127.634279936772
17831
17832
17833    1 smallest eigenvalue differences (eV)
17834--------------------------------------------------------
17835  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
17836--------------------------------------------------------
17837    1    1    5    6 b3g      -0.491     0.809    35.370
17838--------------------------------------------------------
17839
17840  Entering Davidson iterations
17841  Restricted triplet excited states
17842
17843  Iter   NTrls   NConv    DeltaV     DeltaE      Time
17844  ----  ------  ------  ---------  ---------  ---------
17845    1      1       0     0.22E-01   0.10+100        0.1
17846    2      2       0     0.39E-02   0.21E-01        0.1
17847    3      3       1     0.60E-04   0.39E-05        0.1
17848  ----  ------  ------  ---------  ---------  ---------
17849  Convergence criterion met
17850
17851  Ground state ag       -128.924998519739 a.u.
17852
17853  ----------------------------------------------------------------------------
17854  Root   1 triplet b3g            1.258221386 a.u.               34.2380 eV
17855  ----------------------------------------------------------------------------
17856     Transition Moments                    Spin forbidden
17857     Oscillator Strength                   Spin forbidden
17858
17859     Occ.    3  b1u ---  Virt.    8  b2u   -0.70694
17860     Occ.    5  b2u ---  Virt.    6  b1u   -0.70727
17861
17862              Target root =      1
17863          Target symmetry = none
17864      Ground state energy =   -128.924998519739
17865        Excitation energy =      1.258221385752
17866     Excited state energy =   -127.666777133986
17867
17868
17869 Task  times  cpu:        1.7s     wall:        1.7s
17870
17871
17872                                NWChem Input Module
17873                                -------------------
17874
17875
17876
17877                                 NWChem DFT Module
17878                                 -----------------
17879
17880
17881
17882
17883 Summary of "ao basis" -> "ao basis" (cartesian)
17884 ------------------------------------------------------------------------------
17885       Tag                 Description            Shells   Functions and Types
17886 ---------------- ------------------------------  ------  ---------------------
17887 Ne                      user specified              6       15   3s2p1d
17888
17889
17890      Symmetry analysis of basis
17891      --------------------------
17892
17893        ag          6
17894        au          0
17895        b1g         1
17896        b1u         2
17897        b2g         1
17898        b2u         2
17899        b3g         1
17900        b3u         2
17901
17902  Caching 1-el integrals
17903
17904            General Information
17905            -------------------
17906          SCF calculation type: DFT
17907          Wavefunction type:  closed shell.
17908          No. of atoms     :     5
17909          No. of electrons :    10
17910           Alpha electrons :     5
17911            Beta electrons :     5
17912          Charge           :     0
17913          Spin multiplicity:     1
17914          Use of symmetry is: off; symmetry adaption is: on
17915          Maximum number of iterations:  30
17916          AO basis - number of functions:    15
17917                     number of shells:     6
17918          Convergence on energy requested: 1.00D-06
17919          Convergence on density requested: 1.00D-05
17920          Convergence on gradient requested: 5.00D-04
17921
17922              XC Information
17923              --------------
17924                   Becke 1998 Method XC Functional
17925                     Hartree-Fock (Exact) Exchange  0.220
17926                   Becke 1998  Exchange Functional  1.000
17927                 Becke 1998 Correlation Functional  1.000
17928
17929             Grid Information
17930             ----------------
17931          Grid used for XC integration:  medium
17932          Radial quadrature: Mura-Knowles
17933          Angular quadrature: Lebedev.
17934          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
17935          ---              ---------- --------- --------- ---------
17936          bq                  0.00        0           0.0         0
17937          Ne                  0.50       49           3.0       434
17938          Grid pruning is: on
17939          Number of quadrature shells:    49
17940          Spatial weights used:  Erf1
17941
17942          Convergence Information
17943          -----------------------
17944          Convergence aids based upon iterative change in
17945          total energy or number of iterations.
17946          Levelshifting, if invoked, occurs when the
17947          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
17948          DIIS, if invoked, will attempt to extrapolate
17949          using up to (NFOCK): 10 stored Fock matrices.
17950
17951                    Damping( 0%)  Levelshifting(0.5)       DIIS
17952                  --------------- ------------------- ---------------
17953          dE  on:    start            ASAP                start
17954          dE off:    2 iters         30 iters            30 iters
17955
17956
17957      Screening Tolerance Information
17958      -------------------------------
17959          Density screening/tol_rho: 1.00D-10
17960          AO Gaussian exp screening on grid/accAOfunc:  14
17961          CD Gaussian exp screening on grid/accCDfunc:  20
17962          XC Gaussian exp screening on grid/accXCfunc:  20
17963          Schwarz screening/accCoul: 1.00D-08
17964
17965
17966      Superposition of Atomic Density Guess
17967      -------------------------------------
17968
17969 Sum of atomic energies:        -128.50462544
17970
17971      Non-variational initial energy
17972      ------------------------------
17973
17974 Total energy =    -128.504625
17975 1-e energy   =    -182.542959
17976 2-e energy   =      54.038334
17977 HOMO         =      -0.852608
17978 LUMO         =       1.078252
17979
17980
17981      Symmetry analysis of molecular orbitals - initial
17982      -------------------------------------------------
17983
17984  Numbering of irreducible representations:
17985
17986     1 ag          2 au          3 b1g         4 b1u         5 b2g
17987     6 b2u         7 b3g         8 b3u
17988
17989  Orbital symmetries:
17990
17991     1 ag          2 ag          3 b1u         4 b3u         5 b2u
17992     6 b1u         7 b3u         8 b2u         9 ag         10 ag
17993    11 b2g        12 b3g        13 b1g        14 ag         15 ag
17994
17995   Time after variat. SCF:     63.8
17996   Time prior to 1st pass:     63.8
17997
17998 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
17999 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
18000 Max. records in memory =      9        Max. recs in file   = *********
18001
18002
18003           Memory utilization after 1st SCF pass:
18004           Heap Space remaining (MW):       13.00            12995161
18005          Stack Space remaining (MW):       13.11            13106992
18006
18007   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
18008 ---------------- ----- ----------------- --------- --------- ---------  ------
18009 d= 0,ls=0.0,diis     1   -128.9102605147 -1.29D+02  3.82D-03  4.77D-02    63.9
18010 d= 0,ls=0.0,diis     2   -128.9107119530 -4.51D-04  1.82D-03  1.49D-03    64.1
18011 d= 0,ls=0.0,diis     3   -128.9108461536 -1.34D-04  8.87D-04  1.27D-03    64.3
18012 d= 0,ls=0.0,diis     4   -128.9109382566 -9.21D-05  1.57D-05  2.17D-07    64.4
18013 d= 0,ls=0.0,diis     5   -128.9109382796 -2.29D-08  1.79D-06  4.57D-09    64.6
18014
18015
18016         Total DFT energy =     -128.910938279572
18017      One electron energy =     -182.463068335736
18018           Coulomb energy =       66.006382903945
18019    Exchange-Corr. energy =      -12.454252847781
18020 Nuclear repulsion energy =        0.000000000000
18021
18022 Numeric. integr. density =        9.999999377564
18023
18024     Total iterative time =      0.8s
18025
18026
18027
18028                  Occupations of the irreducible representations
18029                  ----------------------------------------------
18030
18031                     irrep           alpha         beta
18032                     --------     --------     --------
18033                     ag                2.0          2.0
18034                     au                0.0          0.0
18035                     b1g               0.0          0.0
18036                     b1u               1.0          1.0
18037                     b2g               0.0          0.0
18038                     b2u               1.0          1.0
18039                     b3g               0.0          0.0
18040                     b3u               1.0          1.0
18041
18042
18043                       DFT Final Molecular Orbital Analysis
18044                       ------------------------------------
18045
18046 Vector    1  Occ=2.000000D+00  E=-3.099245D+01  Symmetry=ag
18047              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.5D-03
18048   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18049  ----- ------------  ---------------      ----- ------------  ---------------
18050     1      0.999357  5 Ne s
18051
18052 Vector    2  Occ=2.000000D+00  E=-1.468595D+00  Symmetry=ag
18053              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 2.7D-01
18054   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18055  ----- ------------  ---------------      ----- ------------  ---------------
18056     2      0.570667  5 Ne s                  3      0.514342  5 Ne s
18057     1     -0.258947  5 Ne s
18058
18059 Vector    3  Occ=2.000000D+00  E=-5.740605D-01  Symmetry=b1u
18060              MO Center=  1.1D-17, -9.4D-11, -1.6D-17, r^2= 3.5D-01
18061   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18062  ----- ------------  ---------------      ----- ------------  ---------------
18063     6      0.805436  5 Ne pz                 9      0.328894  5 Ne pz
18064
18065 Vector    4  Occ=2.000000D+00  E=-5.740584D-01  Symmetry=b3u
18066              MO Center=  4.4D-17, -9.4D-11, -2.1D-18, r^2= 3.5D-01
18067   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18068  ----- ------------  ---------------      ----- ------------  ---------------
18069     4      0.805438  5 Ne px                 7      0.328892  5 Ne px
18070
18071 Vector    5  Occ=2.000000D+00  E=-5.740563D-01  Symmetry=b2u
18072              MO Center= -9.3D-22, -5.1D-29,  2.5D-22, r^2= 3.5D-01
18073   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18074  ----- ------------  ---------------      ----- ------------  ---------------
18075     5      0.805440  5 Ne py                 8      0.328890  5 Ne py
18076
18077 Vector    6  Occ=0.000000D+00  E= 8.416745D-01  Symmetry=b1u
18078              MO Center= -5.6D-18, -3.6D-10,  6.0D-16, r^2= 1.1D+00
18079   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18080  ----- ------------  ---------------      ----- ------------  ---------------
18081     9      1.076345  5 Ne pz                 6     -0.786106  5 Ne pz
18082
18083 Vector    7  Occ=0.000000D+00  E= 8.416816D-01  Symmetry=b3u
18084              MO Center=  3.7D-26, -4.0D-27, -3.3D-28, r^2= 1.1D+00
18085   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18086  ----- ------------  ---------------      ----- ------------  ---------------
18087     7      1.076346  5 Ne px                 4     -0.786105  5 Ne px
18088
18089 Vector    8  Occ=0.000000D+00  E= 8.416887D-01  Symmetry=b2u
18090              MO Center=  1.3D-28, -2.9D-28,  1.8D-22, r^2= 1.1D+00
18091   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18092  ----- ------------  ---------------      ----- ------------  ---------------
18093     8      1.076347  5 Ne py                 5     -0.786103  5 Ne py
18094
18095 Vector    9  Occ=0.000000D+00  E= 1.107409D+00  Symmetry=ag
18096              MO Center= -2.2D-17, -1.1D-40, -5.7D-16, r^2= 9.3D-01
18097   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18098  ----- ------------  ---------------      ----- ------------  ---------------
18099     3      2.628786  5 Ne s                  2     -1.476426  5 Ne s
18100    10     -0.549399  5 Ne dxx               13     -0.549400  5 Ne dyy
18101    15     -0.549397  5 Ne dzz
18102
18103 Vector   10  Occ=0.000000D+00  E= 2.679778D+00  Symmetry=ag
18104              MO Center= -4.3D-18, -4.6D-43,  9.6D-18, r^2= 4.1D-01
18105   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18106  ----- ------------  ---------------      ----- ------------  ---------------
18107    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
18108    13     -0.258818  5 Ne dyy
18109
18110 Vector   11  Occ=0.000000D+00  E= 2.679779D+00  Symmetry=b2g
18111              MO Center= -5.3D-18,  2.3D-27,  2.1D-18, r^2= 4.1D-01
18112   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18113  ----- ------------  ---------------      ----- ------------  ---------------
18114    12      1.732051  5 Ne dxz
18115
18116 Vector   12  Occ=0.000000D+00  E= 2.679780D+00  Symmetry=b3g
18117              MO Center=  2.0D-19,  4.5D-10,  6.1D-20, r^2= 4.1D-01
18118   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18119  ----- ------------  ---------------      ----- ------------  ---------------
18120    14      1.732051  5 Ne dyz
18121
18122 Vector   13  Occ=0.000000D+00  E= 2.679782D+00  Symmetry=b1g
18123              MO Center=  3.1D-19,  9.4D-11, -1.4D-21, r^2= 4.1D-01
18124   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18125  ----- ------------  ---------------      ----- ------------  ---------------
18126    11      1.732051  5 Ne dxy
18127
18128 Vector   14  Occ=0.000000D+00  E= 2.679783D+00  Symmetry=ag
18129              MO Center= -1.8D-17,  9.4D-26, -4.8D-18, r^2= 4.1D-01
18130   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18131  ----- ------------  ---------------      ----- ------------  ---------------
18132    13      0.965925  5 Ne dyy               10     -0.707108  5 Ne dxx
18133    15     -0.258820  5 Ne dzz
18134
18135 Vector   15  Occ=0.000000D+00  E= 4.866078D+00  Symmetry=ag
18136              MO Center= -1.4D-20,  3.8D-34, -2.1D-17, r^2= 5.6D-01
18137   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18138  ----- ------------  ---------------      ----- ------------  ---------------
18139     3      2.645862  5 Ne s                 10     -1.415177  5 Ne dxx
18140    13     -1.415177  5 Ne dyy               15     -1.415176  5 Ne dzz
18141     1     -0.439686  5 Ne s                  2      0.396607  5 Ne s
18142
18143
18144 center of mass
18145 --------------
18146 x =   0.00000000 y =   0.00000000 z =   0.00000000
18147
18148 moments of inertia (a.u.)
18149 ------------------
18150           0.000000000000           0.000000000000           0.000000000000
18151           0.000000000000           0.000000000000           0.000000000000
18152           0.000000000000           0.000000000000           0.000000000000
18153
18154     Multipole analysis of the density
18155     ---------------------------------
18156
18157     L   x y z        total         alpha         beta         nuclear
18158     -   - - -        -----         -----         ----         -------
18159     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
18160
18161     1   1 0 0      0.000000      0.000000      0.000000      0.000000
18162     1   0 1 0      0.000000      0.000000      0.000000      0.000000
18163     1   0 0 1      0.000000      0.000000      0.000000      0.000000
18164
18165     2   2 0 0     -3.190112     -1.595056     -1.595056      0.000000
18166     2   1 1 0      0.000000      0.000000      0.000000      0.000000
18167     2   1 0 1      0.000000      0.000000      0.000000      0.000000
18168     2   0 2 0     -3.190106     -1.595053     -1.595053      0.000000
18169     2   0 1 1      0.000000      0.000000      0.000000      0.000000
18170     2   0 0 2     -3.190118     -1.595059     -1.595059      0.000000
18171
18172                                NWChem TDDFT Module
18173                                -------------------
18174
18175
18176            General Information
18177            -------------------
18178           No. of orbitals :    30
18179            Alpha orbitals :    15
18180             Beta orbitals :    15
18181        Alpha frozen cores :     0
18182         Beta frozen cores :     0
18183     Alpha frozen virtuals :     0
18184      Beta frozen virtuals :     0
18185         Spin multiplicity :     1
18186    Number of AO functions :    15
18187        Use of symmetry is : off
18188      Symmetry adaption is : on
18189         Schwarz screening : 0.10D-07
18190
18191              XC Information
18192              --------------
18193            Becke 1998 Method XC Functional
18194              Hartree-Fock (Exact) Exchange   0.22
18195            Becke 1998  Exchange Functional   1.00
18196          Becke 1998 Correlation Functional   1.00
18197
18198             TDDFT Information
18199             -----------------
18200          Calculation type : Tamm-Dancoff TDDFT
18201         Wavefunction type : Restricted singlets & triplets
18202          No. of electrons :    10
18203           Alpha electrons :     5
18204            Beta electrons :     5
18205              No. of roots :     1
18206          Max subspacesize :  4200
18207            Max iterations :   100
18208               Target root :     1
18209           Target symmetry : none
18210      Symmetry restriction : off
18211                 Algorithm : Optimal
18212        Davidson threshold : 0.10D-03
18213
18214            Memory Information
18215            ------------------
18216          Available GA space size is          26214175 doubles
18217          Available MA space size is          26213013 doubles
18218          Length of a trial vector is           50
18219          Algorithm : Incore multiple tensor contraction
18220          Estimated peak GA usage is            632525 doubles
18221          Estimated peak MA usage is               600 doubles
18222
18223    1 smallest eigenvalue differences (eV)
18224--------------------------------------------------------
18225  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
18226--------------------------------------------------------
18227    1    1    5    6 b3g      -0.574     0.842    38.524
18228--------------------------------------------------------
18229
18230  Entering Davidson iterations
18231  Restricted singlet excited states
18232
18233  Iter   NTrls   NConv    DeltaV     DeltaE      Time
18234  ----  ------  ------  ---------  ---------  ---------
18235    1      1       0     0.15E-01   0.10+100        0.3
18236    2      2       0     0.15E-01   0.31E-03        0.3
18237    3      3       0     0.73E-03   0.29E-02        0.3
18238    4      4       1     0.36E-08   0.17E-07        0.3
18239  ----  ------  ------  ---------  ---------  ---------
18240  Convergence criterion met
18241
18242  Ground state ag       -128.910938279572 a.u.
18243
18244  ----------------------------------------------------------------------------
18245  Root   1 singlet b3g            1.280446832 a.u.               34.8427 eV
18246  ----------------------------------------------------------------------------
18247     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
18248     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
18249     Transition Moments   YY  0.00000  YZ  0.00089  ZZ  0.00000
18250     Dipole Oscillator Strength                         0.00000
18251
18252     Occ.    3  b1u ---  Virt.    8  b2u    0.70605
18253     Occ.    5  b2u ---  Virt.    6  b1u   -0.70816
18254
18255              Target root =      1
18256          Target symmetry = none
18257      Ground state energy =   -128.910938279572
18258        Excitation energy =      1.280446832141
18259     Excited state energy =   -127.630491447431
18260
18261
18262    1 smallest eigenvalue differences (eV)
18263--------------------------------------------------------
18264  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
18265--------------------------------------------------------
18266    1    1    5    6 b3g      -0.574     0.842    38.524
18267--------------------------------------------------------
18268
18269  Entering Davidson iterations
18270  Restricted triplet excited states
18271
18272  Iter   NTrls   NConv    DeltaV     DeltaE      Time
18273  ----  ------  ------  ---------  ---------  ---------
18274    1      1       0     0.21E-01   0.10+100        0.3
18275    2      2       0     0.30E-01   0.19E-01        0.3
18276    3      3       0     0.13E-02   0.25E-03        0.3
18277    4      4       1     0.39E-09   0.55E-07        0.3
18278  ----  ------  ------  ---------  ---------  ---------
18279  Convergence criterion met
18280
18281  Ground state ag       -128.910938279572 a.u.
18282
18283  ----------------------------------------------------------------------------
18284  Root   1 triplet b3g            1.241306967 a.u.               33.7777 eV
18285  ----------------------------------------------------------------------------
18286     Transition Moments                    Spin forbidden
18287     Oscillator Strength                   Spin forbidden
18288
18289     Occ.    3  b1u ---  Virt.    8  b2u   -0.70693
18290     Occ.    5  b2u ---  Virt.    6  b1u   -0.70728
18291
18292              Target root =      1
18293          Target symmetry = none
18294      Ground state energy =   -128.910938279572
18295        Excitation energy =      1.241306967328
18296     Excited state energy =   -127.669631312244
18297
18298
18299 Task  times  cpu:        3.0s     wall:        3.0s
18300
18301
18302                                NWChem Input Module
18303                                -------------------
18304
18305
18306
18307                                 NWChem DFT Module
18308                                 -----------------
18309
18310
18311
18312
18313 Summary of "ao basis" -> "ao basis" (cartesian)
18314 ------------------------------------------------------------------------------
18315       Tag                 Description            Shells   Functions and Types
18316 ---------------- ------------------------------  ------  ---------------------
18317 Ne                      user specified              6       15   3s2p1d
18318
18319
18320      Symmetry analysis of basis
18321      --------------------------
18322
18323        ag          6
18324        au          0
18325        b1g         1
18326        b1u         2
18327        b2g         1
18328        b2u         2
18329        b3g         1
18330        b3u         2
18331
18332  Caching 1-el integrals
18333
18334            General Information
18335            -------------------
18336          SCF calculation type: DFT
18337          Wavefunction type:  closed shell.
18338          No. of atoms     :     5
18339          No. of electrons :    10
18340           Alpha electrons :     5
18341            Beta electrons :     5
18342          Charge           :     0
18343          Spin multiplicity:     1
18344          Use of symmetry is: off; symmetry adaption is: on
18345          Maximum number of iterations:  30
18346          AO basis - number of functions:    15
18347                     number of shells:     6
18348          Convergence on energy requested: 1.00D-06
18349          Convergence on density requested: 1.00D-05
18350          Convergence on gradient requested: 5.00D-04
18351
18352              XC Information
18353              --------------
18354           Becke half-and-half Method XC Potential
18355                     Hartree-Fock (Exact) Exchange  0.500
18356                        Slater Exchange Functional  0.500 local
18357            Perdew 1991 LDA Correlation Functional  0.500 local
18358
18359             Grid Information
18360             ----------------
18361          Grid used for XC integration:  medium
18362          Radial quadrature: Mura-Knowles
18363          Angular quadrature: Lebedev.
18364          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
18365          ---              ---------- --------- --------- ---------
18366          bq                  0.00        0           0.0         0
18367          Ne                  0.50       49           3.0       434
18368          Grid pruning is: on
18369          Number of quadrature shells:    49
18370          Spatial weights used:  Erf1
18371
18372          Convergence Information
18373          -----------------------
18374          Convergence aids based upon iterative change in
18375          total energy or number of iterations.
18376          Levelshifting, if invoked, occurs when the
18377          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
18378          DIIS, if invoked, will attempt to extrapolate
18379          using up to (NFOCK): 10 stored Fock matrices.
18380
18381                    Damping( 0%)  Levelshifting(0.5)       DIIS
18382                  --------------- ------------------- ---------------
18383          dE  on:    start            ASAP                start
18384          dE off:    2 iters         30 iters            30 iters
18385
18386
18387      Screening Tolerance Information
18388      -------------------------------
18389          Density screening/tol_rho: 1.00D-10
18390          AO Gaussian exp screening on grid/accAOfunc:  14
18391          CD Gaussian exp screening on grid/accCDfunc:  20
18392          XC Gaussian exp screening on grid/accXCfunc:  20
18393          Schwarz screening/accCoul: 1.00D-08
18394
18395
18396      Superposition of Atomic Density Guess
18397      -------------------------------------
18398
18399 Sum of atomic energies:        -128.50462544
18400
18401      Non-variational initial energy
18402      ------------------------------
18403
18404 Total energy =    -128.504625
18405 1-e energy   =    -182.542959
18406 2-e energy   =      54.038334
18407 HOMO         =      -0.852608
18408 LUMO         =       1.078252
18409
18410
18411      Symmetry analysis of molecular orbitals - initial
18412      -------------------------------------------------
18413
18414  Numbering of irreducible representations:
18415
18416     1 ag          2 au          3 b1g         4 b1u         5 b2g
18417     6 b2u         7 b3g         8 b3u
18418
18419  Orbital symmetries:
18420
18421     1 ag          2 ag          3 b1u         4 b3u         5 b2u
18422     6 b1u         7 b3u         8 b2u         9 ag         10 ag
18423    11 b2g        12 b3g        13 b1g        14 ag         15 ag
18424
18425   Time after variat. SCF:     66.8
18426   Time prior to 1st pass:     66.8
18427
18428 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
18429 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
18430 Max. records in memory =      9        Max. recs in file   = *********
18431
18432
18433           Memory utilization after 1st SCF pass:
18434           Heap Space remaining (MW):       13.00            12995161
18435          Stack Space remaining (MW):       13.11            13106992
18436
18437   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
18438 ---------------- ----- ----------------- --------- --------- ---------  ------
18439 d= 0,ls=0.0,diis     1   -128.3512882117 -1.28D+02  3.84D-03  6.39D-02    66.9
18440 d= 0,ls=0.0,diis     2   -128.3518735465 -5.85D-04  2.12D-03  2.69D-03    66.9
18441 d= 0,ls=0.0,diis     3   -128.3519886050 -1.15D-04  8.35D-04  1.16D-03    67.0
18442 d= 0,ls=0.0,diis     4   -128.3520696393 -8.10D-05  1.22D-05  1.02D-07    67.0
18443 d= 0,ls=0.0,diis     5   -128.3520696461 -6.76D-09  2.92D-07  1.84D-10    67.1
18444
18445
18446         Total DFT energy =     -128.352069646061
18447      One electron energy =     -182.406006939972
18448           Coulomb energy =       65.939973656284
18449    Exchange-Corr. energy =      -11.886036362373
18450 Nuclear repulsion energy =        0.000000000000
18451
18452 Numeric. integr. density =        9.999999372929
18453
18454     Total iterative time =      0.3s
18455
18456
18457
18458                  Occupations of the irreducible representations
18459                  ----------------------------------------------
18460
18461                     irrep           alpha         beta
18462                     --------     --------     --------
18463                     ag                2.0          2.0
18464                     au                0.0          0.0
18465                     b1g               0.0          0.0
18466                     b1u               1.0          1.0
18467                     b2g               0.0          0.0
18468                     b2u               1.0          1.0
18469                     b3g               0.0          0.0
18470                     b3u               1.0          1.0
18471
18472
18473                       DFT Final Molecular Orbital Analysis
18474                       ------------------------------------
18475
18476 Vector    1  Occ=2.000000D+00  E=-3.152154D+01  Symmetry=ag
18477              MO Center= -1.6D-18,  2.2D-13, -1.6D-18, r^2= 9.5D-03
18478   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18479  ----- ------------  ---------------      ----- ------------  ---------------
18480     1      0.999052  5 Ne s
18481
18482 Vector    2  Occ=2.000000D+00  E=-1.620975D+00  Symmetry=ag
18483              MO Center=  1.7D-16,  1.7D-10,  8.6D-17, r^2= 2.7D-01
18484   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18485  ----- ------------  ---------------      ----- ------------  ---------------
18486     2      0.569079  5 Ne s                  3      0.511408  5 Ne s
18487     1     -0.258804  5 Ne s
18488
18489 Vector    3  Occ=2.000000D+00  E=-6.699779D-01  Symmetry=b1u
18490              MO Center=  9.6D-18, -4.5D-11, -5.2D-17, r^2= 3.5D-01
18491   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18492  ----- ------------  ---------------      ----- ------------  ---------------
18493     6      0.804527  5 Ne pz                 9      0.330138  5 Ne pz
18494
18495 Vector    4  Occ=2.000000D+00  E=-6.699760D-01  Symmetry=b3u
18496              MO Center= -1.4D-16, -4.5D-11,  1.3D-17, r^2= 3.5D-01
18497   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18498  ----- ------------  ---------------      ----- ------------  ---------------
18499     4      0.804529  5 Ne px                 7      0.330136  5 Ne px
18500
18501 Vector    5  Occ=2.000000D+00  E=-6.699742D-01  Symmetry=b2u
18502              MO Center=  1.7D-21, -1.8D-10,  2.0D-22, r^2= 3.5D-01
18503   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18504  ----- ------------  ---------------      ----- ------------  ---------------
18505     5      0.804530  5 Ne py                 8      0.330134  5 Ne py
18506
18507 Vector    6  Occ=0.000000D+00  E= 9.243568D-01  Symmetry=b1u
18508              MO Center= -5.2D-18, -1.8D-10, -3.7D-16, r^2= 1.1D+00
18509   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18510  ----- ------------  ---------------      ----- ------------  ---------------
18511     9      1.075965  5 Ne pz                 6     -0.787037  5 Ne pz
18512
18513 Vector    7  Occ=0.000000D+00  E= 9.243637D-01  Symmetry=b3u
18514              MO Center=  7.2D-16, -1.8D-10, -1.1D-17, r^2= 1.1D+00
18515   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18516  ----- ------------  ---------------      ----- ------------  ---------------
18517     7      1.075965  5 Ne px                 4     -0.787035  5 Ne px
18518
18519 Vector    8  Occ=0.000000D+00  E= 9.243707D-01  Symmetry=b2u
18520              MO Center=  5.3D-22,  1.0D-11, -2.1D-22, r^2= 1.1D+00
18521   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18522  ----- ------------  ---------------      ----- ------------  ---------------
18523     8      1.075966  5 Ne py                 5     -0.787033  5 Ne py
18524
18525 Vector    9  Occ=0.000000D+00  E= 1.188673D+00  Symmetry=ag
18526              MO Center= -7.1D-16,  7.2D-26,  3.3D-16, r^2= 9.3D-01
18527   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18528  ----- ------------  ---------------      ----- ------------  ---------------
18529     3      2.650664  5 Ne s                  2     -1.473374  5 Ne s
18530    10     -0.561298  5 Ne dxx               13     -0.561299  5 Ne dyy
18531    15     -0.561296  5 Ne dzz
18532
18533 Vector   10  Occ=0.000000D+00  E= 2.809841D+00  Symmetry=ag
18534              MO Center= -1.7D-17, -2.4D-28, -9.0D-18, r^2= 4.1D-01
18535   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18536  ----- ------------  ---------------      ----- ------------  ---------------
18537    15      0.965927  5 Ne dzz               10     -0.707106  5 Ne dxx
18538    13     -0.258818  5 Ne dyy
18539
18540 Vector   11  Occ=0.000000D+00  E= 2.809841D+00  Symmetry=b2g
18541              MO Center= -4.4D-18,  2.6D-38, -1.4D-18, r^2= 4.1D-01
18542   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18543  ----- ------------  ---------------      ----- ------------  ---------------
18544    12      1.732051  5 Ne dxz
18545
18546 Vector   12  Occ=0.000000D+00  E= 2.809843D+00  Symmetry=b3g
18547              MO Center=  1.2D-27,  2.3D-10,  5.3D-21, r^2= 4.1D-01
18548   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18549  ----- ------------  ---------------      ----- ------------  ---------------
18550    14      1.732051  5 Ne dyz
18551
18552 Vector   13  Occ=0.000000D+00  E= 2.809845D+00  Symmetry=b1g
18553              MO Center= -2.4D-21,  2.3D-10, -2.0D-28, r^2= 4.1D-01
18554   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18555  ----- ------------  ---------------      ----- ------------  ---------------
18556    11      1.732051  5 Ne dxy
18557
18558 Vector   14  Occ=0.000000D+00  E= 2.809845D+00  Symmetry=ag
18559              MO Center= -2.8D-17, -1.7D-25,  1.1D-17, r^2= 4.1D-01
18560   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18561  ----- ------------  ---------------      ----- ------------  ---------------
18562    13      0.965925  5 Ne dyy               10     -0.707108  5 Ne dxx
18563    15     -0.258820  5 Ne dzz
18564
18565 Vector   15  Occ=0.000000D+00  E= 5.048285D+00  Symmetry=ag
18566              MO Center=  1.1D-17, -4.6D-26,  7.7D-18, r^2= 5.5D-01
18567   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18568  ----- ------------  ---------------      ----- ------------  ---------------
18569     3      2.624521  5 Ne s                 10     -1.410492  5 Ne dxx
18570    13     -1.410492  5 Ne dyy               15     -1.410491  5 Ne dzz
18571     1     -0.440483  5 Ne s                  2      0.410003  5 Ne s
18572
18573
18574 center of mass
18575 --------------
18576 x =   0.00000000 y =   0.00000000 z =   0.00000000
18577
18578 moments of inertia (a.u.)
18579 ------------------
18580           0.000000000000           0.000000000000           0.000000000000
18581           0.000000000000           0.000000000000           0.000000000000
18582           0.000000000000           0.000000000000           0.000000000000
18583
18584     Multipole analysis of the density
18585     ---------------------------------
18586
18587     L   x y z        total         alpha         beta         nuclear
18588     -   - - -        -----         -----         ----         -------
18589     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
18590
18591     1   1 0 0      0.000000      0.000000      0.000000      0.000000
18592     1   0 1 0      0.000000      0.000000      0.000000      0.000000
18593     1   0 0 1      0.000000      0.000000      0.000000      0.000000
18594
18595     2   2 0 0     -3.197983     -1.598992     -1.598992      0.000000
18596     2   1 1 0      0.000000      0.000000      0.000000      0.000000
18597     2   1 0 1      0.000000      0.000000      0.000000      0.000000
18598     2   0 2 0     -3.197977     -1.598989     -1.598989      0.000000
18599     2   0 1 1      0.000000      0.000000      0.000000      0.000000
18600     2   0 0 2     -3.197989     -1.598994     -1.598994      0.000000
18601
18602                                NWChem TDDFT Module
18603                                -------------------
18604
18605
18606            General Information
18607            -------------------
18608           No. of orbitals :    30
18609            Alpha orbitals :    15
18610             Beta orbitals :    15
18611        Alpha frozen cores :     0
18612         Beta frozen cores :     0
18613     Alpha frozen virtuals :     0
18614      Beta frozen virtuals :     0
18615         Spin multiplicity :     1
18616    Number of AO functions :    15
18617        Use of symmetry is : off
18618      Symmetry adaption is : on
18619         Schwarz screening : 0.10D-07
18620
18621              XC Information
18622              --------------
18623    Becke half-and-half Method XC Potential
18624              Hartree-Fock (Exact) Exchange   0.50
18625                 Slater Exchange Functional   0.50 local
18626     Perdew 1991 LDA Correlation Functional   0.50 local
18627
18628             TDDFT Information
18629             -----------------
18630          Calculation type : Tamm-Dancoff TDDFT
18631         Wavefunction type : Restricted singlets & triplets
18632          No. of electrons :    10
18633           Alpha electrons :     5
18634            Beta electrons :     5
18635              No. of roots :     1
18636          Max subspacesize :  4200
18637            Max iterations :   100
18638               Target root :     1
18639           Target symmetry : none
18640      Symmetry restriction : off
18641                 Algorithm : Optimal
18642        Davidson threshold : 0.10D-03
18643
18644            Memory Information
18645            ------------------
18646          Available GA space size is          26214175 doubles
18647          Available MA space size is          26213013 doubles
18648          Length of a trial vector is           50
18649          Algorithm : Incore multiple tensor contraction
18650          Estimated peak GA usage is            632525 doubles
18651          Estimated peak MA usage is               600 doubles
18652
18653    1 smallest eigenvalue differences (eV)
18654--------------------------------------------------------
18655  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
18656--------------------------------------------------------
18657    1    1    5    6 b3g      -0.670     0.924    43.384
18658--------------------------------------------------------
18659
18660  Entering Davidson iterations
18661  Restricted singlet excited states
18662
18663  Iter   NTrls   NConv    DeltaV     DeltaE      Time
18664  ----  ------  ------  ---------  ---------  ---------
18665    1      1       0     0.15E-01   0.10+100        0.1
18666    2      2       0     0.46E-01   0.12E-02        0.1
18667    3      3       0     0.73E-03   0.64E-02        0.1
18668    4      4       1     0.50E-09   0.17E-07        0.1
18669  ----  ------  ------  ---------  ---------  ---------
18670  Convergence criterion met
18671
18672  Ground state ag       -128.352069646061 a.u.
18673
18674  ----------------------------------------------------------------------------
18675  Root   1 singlet b3g            1.286515860 a.u.               35.0079 eV
18676  ----------------------------------------------------------------------------
18677     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
18678     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
18679     Transition Moments   YY  0.00000  YZ  0.00037  ZZ  0.00000
18680     Dipole Oscillator Strength                         0.00000
18681
18682     Occ.    3  b1u ---  Virt.    8  b2u    0.70667
18683     Occ.    5  b2u ---  Virt.    6  b1u   -0.70755
18684
18685              Target root =      1
18686          Target symmetry = none
18687      Ground state energy =   -128.352069646061
18688        Excitation energy =      1.286515860161
18689     Excited state energy =   -127.065553785900
18690
18691
18692    1 smallest eigenvalue differences (eV)
18693--------------------------------------------------------
18694  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
18695--------------------------------------------------------
18696    1    1    5    6 b3g      -0.670     0.924    43.384
18697--------------------------------------------------------
18698
18699  Entering Davidson iterations
18700  Restricted triplet excited states
18701
18702  Iter   NTrls   NConv    DeltaV     DeltaE      Time
18703  ----  ------  ------  ---------  ---------  ---------
18704    1      1       0     0.24E-01   0.10+100        0.1
18705    2      2       0     0.73E-01   0.21E-01        0.1
18706    3      3       0     0.60E-02   0.14E-02        0.1
18707    4      4       1     0.13E-09   0.12E-05        0.1
18708  ----  ------  ------  ---------  ---------  ---------
18709  Convergence criterion met
18710
18711  Ground state ag       -128.352069646061 a.u.
18712
18713  ----------------------------------------------------------------------------
18714  Root   1 triplet b3g            1.241539008 a.u.               33.7840 eV
18715  ----------------------------------------------------------------------------
18716     Transition Moments                    Spin forbidden
18717     Oscillator Strength                   Spin forbidden
18718
18719     Occ.    3  b1u ---  Virt.    8  b2u   -0.70695
18720     Occ.    5  b2u ---  Virt.    6  b1u   -0.70725
18721
18722              Target root =      1
18723          Target symmetry = none
18724      Ground state energy =   -128.352069646061
18725        Excitation energy =      1.241539007710
18726     Excited state energy =   -127.110530638352
18727
18728
18729 Task  times  cpu:        1.2s     wall:        1.2s
18730
18731
18732                                NWChem Input Module
18733                                -------------------
18734
18735
18736
18737                                 NWChem DFT Module
18738                                 -----------------
18739
18740
18741
18742
18743 Summary of "ao basis" -> "ao basis" (cartesian)
18744 ------------------------------------------------------------------------------
18745       Tag                 Description            Shells   Functions and Types
18746 ---------------- ------------------------------  ------  ---------------------
18747 Ne                      user specified              6       15   3s2p1d
18748
18749
18750      Symmetry analysis of basis
18751      --------------------------
18752
18753        ag          6
18754        au          0
18755        b1g         1
18756        b1u         2
18757        b2g         1
18758        b2u         2
18759        b3g         1
18760        b3u         2
18761
18762  Caching 1-el integrals
18763
18764            General Information
18765            -------------------
18766          SCF calculation type: DFT
18767          Wavefunction type:  closed shell.
18768          No. of atoms     :     5
18769          No. of electrons :    10
18770           Alpha electrons :     5
18771            Beta electrons :     5
18772          Charge           :     0
18773          Spin multiplicity:     1
18774          Use of symmetry is: off; symmetry adaption is: on
18775          Maximum number of iterations:  30
18776          AO basis - number of functions:    15
18777                     number of shells:     6
18778          Convergence on energy requested: 1.00D-06
18779          Convergence on density requested: 1.00D-05
18780          Convergence on gradient requested: 5.00D-04
18781
18782              XC Information
18783              --------------
18784                        BHLYP Method XC Functional
18785                     Hartree-Fock (Exact) Exchange  0.500
18786                        Slater Exchange Functional  0.500 local
18787                    Becke 1988 Exchange Functional  0.500 non-local
18788              Lee-Yang-Parr Correlation Functional  1.000
18789
18790             Grid Information
18791             ----------------
18792          Grid used for XC integration:  medium
18793          Radial quadrature: Mura-Knowles
18794          Angular quadrature: Lebedev.
18795          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
18796          ---              ---------- --------- --------- ---------
18797          bq                  0.00        0           0.0         0
18798          Ne                  0.50       49           3.0       434
18799          Grid pruning is: on
18800          Number of quadrature shells:    49
18801          Spatial weights used:  Erf1
18802
18803          Convergence Information
18804          -----------------------
18805          Convergence aids based upon iterative change in
18806          total energy or number of iterations.
18807          Levelshifting, if invoked, occurs when the
18808          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
18809          DIIS, if invoked, will attempt to extrapolate
18810          using up to (NFOCK): 10 stored Fock matrices.
18811
18812                    Damping( 0%)  Levelshifting(0.5)       DIIS
18813                  --------------- ------------------- ---------------
18814          dE  on:    start            ASAP                start
18815          dE off:    2 iters         30 iters            30 iters
18816
18817
18818      Screening Tolerance Information
18819      -------------------------------
18820          Density screening/tol_rho: 1.00D-10
18821          AO Gaussian exp screening on grid/accAOfunc:  14
18822          CD Gaussian exp screening on grid/accCDfunc:  20
18823          XC Gaussian exp screening on grid/accXCfunc:  20
18824          Schwarz screening/accCoul: 1.00D-08
18825
18826
18827      Superposition of Atomic Density Guess
18828      -------------------------------------
18829
18830 Sum of atomic energies:        -128.50462544
18831
18832      Non-variational initial energy
18833      ------------------------------
18834
18835 Total energy =    -128.504625
18836 1-e energy   =    -182.542959
18837 2-e energy   =      54.038334
18838 HOMO         =      -0.852608
18839 LUMO         =       1.078252
18840
18841
18842      Symmetry analysis of molecular orbitals - initial
18843      -------------------------------------------------
18844
18845  Numbering of irreducible representations:
18846
18847     1 ag          2 au          3 b1g         4 b1u         5 b2g
18848     6 b2u         7 b3g         8 b3u
18849
18850  Orbital symmetries:
18851
18852     1 ag          2 ag          3 b1u         4 b3u         5 b2u
18853     6 b1u         7 b3u         8 b2u         9 ag         10 ag
18854    11 b2g        12 b3g        13 b1g        14 ag         15 ag
18855
18856   Time after variat. SCF:     68.0
18857   Time prior to 1st pass:     68.0
18858
18859 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
18860 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
18861 Max. records in memory =      9        Max. recs in file   = *********
18862
18863
18864           Memory utilization after 1st SCF pass:
18865           Heap Space remaining (MW):       13.00            12995161
18866          Stack Space remaining (MW):       13.11            13106992
18867
18868   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
18869 ---------------- ----- ----------------- --------- --------- ---------  ------
18870 d= 0,ls=0.0,diis     1   -128.9141691878 -1.29D+02  2.68D-03  1.91D-02    68.1
18871 d= 0,ls=0.0,diis     2   -128.9143917053 -2.23D-04  8.20D-04  3.67D-04    68.2
18872 d= 0,ls=0.0,diis     3   -128.9144032648 -1.16D-05  3.60D-04  2.10D-04    68.2
18873 d= 0,ls=0.0,diis     4   -128.9144180219 -1.48D-05  5.35D-06  7.36D-09    68.3
18874 d= 0,ls=0.0,diis     5   -128.9144180227 -8.16D-10  3.76D-07  2.56D-10    68.4
18875
18876
18877         Total DFT energy =     -128.914418022666
18878      One electron energy =     -182.498790783947
18879           Coulomb energy =       66.049238052320
18880    Exchange-Corr. energy =      -12.464865291039
18881 Nuclear repulsion energy =        0.000000000000
18882
18883 Numeric. integr. density =        9.999999379719
18884
18885     Total iterative time =      0.3s
18886
18887
18888
18889                  Occupations of the irreducible representations
18890                  ----------------------------------------------
18891
18892                     irrep           alpha         beta
18893                     --------     --------     --------
18894                     ag                2.0          2.0
18895                     au                0.0          0.0
18896                     b1g               0.0          0.0
18897                     b1u               1.0          1.0
18898                     b2g               0.0          0.0
18899                     b2u               1.0          1.0
18900                     b3g               0.0          0.0
18901                     b3u               1.0          1.0
18902
18903
18904                       DFT Final Molecular Orbital Analysis
18905                       ------------------------------------
18906
18907 Vector    1  Occ=2.000000D+00  E=-3.165613D+01  Symmetry=ag
18908              MO Center=  1.3D-19,  8.7D-13, -8.2D-20, r^2= 9.5D-03
18909   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18910  ----- ------------  ---------------      ----- ------------  ---------------
18911     1      0.999741  5 Ne s
18912
18913 Vector    2  Occ=2.000000D+00  E=-1.642505D+00  Symmetry=ag
18914              MO Center=  2.9D-36,  8.3D-30, -2.1D-36, r^2= 2.7D-01
18915   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18916  ----- ------------  ---------------      ----- ------------  ---------------
18917     2      0.573180  5 Ne s                  3      0.510078  5 Ne s
18918     1     -0.258704  5 Ne s
18919
18920 Vector    3  Occ=2.000000D+00  E=-6.848612D-01  Symmetry=b1u
18921              MO Center=  5.9D-18, -1.7D-10,  9.6D-17, r^2= 3.5D-01
18922   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18923  ----- ------------  ---------------      ----- ------------  ---------------
18924     6      0.805853  5 Ne pz                 9      0.328323  5 Ne pz
18925
18926 Vector    4  Occ=2.000000D+00  E=-6.848594D-01  Symmetry=b3u
18927              MO Center= -3.7D-17, -1.7D-10,  1.4D-17, r^2= 3.5D-01
18928   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18929  ----- ------------  ---------------      ----- ------------  ---------------
18930     4      0.805855  5 Ne px                 7      0.328321  5 Ne px
18931
18932 Vector    5  Occ=2.000000D+00  E=-6.848575D-01  Symmetry=b2u
18933              MO Center=  2.3D-17,  2.8D-10, -5.2D-17, r^2= 3.5D-01
18934   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18935  ----- ------------  ---------------      ----- ------------  ---------------
18936     5      0.805857  5 Ne py                 8      0.328319  5 Ne py
18937
18938 Vector    6  Occ=0.000000D+00  E= 9.086818D-01  Symmetry=b1u
18939              MO Center=  1.5D-33, -2.3D-26,  3.2D-20, r^2= 1.1D+00
18940   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18941  ----- ------------  ---------------      ----- ------------  ---------------
18942     9      1.076520  5 Ne pz                 6     -0.785679  5 Ne pz
18943
18944 Vector    7  Occ=0.000000D+00  E= 9.086887D-01  Symmetry=b3u
18945              MO Center=  3.5D-16, -7.0D-10, -6.1D-18, r^2= 1.1D+00
18946   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18947  ----- ------------  ---------------      ----- ------------  ---------------
18948     7      1.076520  5 Ne px                 4     -0.785677  5 Ne px
18949
18950 Vector    8  Occ=0.000000D+00  E= 9.086956D-01  Symmetry=b2u
18951              MO Center= -2.2D-21, -5.2D-13, -5.8D-28, r^2= 1.1D+00
18952   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18953  ----- ------------  ---------------      ----- ------------  ---------------
18954     8      1.076521  5 Ne py                 5     -0.785676  5 Ne py
18955
18956 Vector    9  Occ=0.000000D+00  E= 1.174926D+00  Symmetry=ag
18957              MO Center= -2.8D-16, -1.5D-09, -1.2D-18, r^2= 9.3D-01
18958   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18959  ----- ------------  ---------------      ----- ------------  ---------------
18960     3      2.650374  5 Ne s                  2     -1.472300  5 Ne s
18961    10     -0.560501  5 Ne dxx               13     -0.560502  5 Ne dyy
18962    15     -0.560499  5 Ne dzz
18963
18964 Vector   10  Occ=0.000000D+00  E= 2.798938D+00  Symmetry=ag
18965              MO Center= -3.3D-17,  8.1D-11, -9.3D-17, r^2= 4.1D-01
18966   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18967  ----- ------------  ---------------      ----- ------------  ---------------
18968    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
18969    13     -0.258819  5 Ne dyy
18970
18971 Vector   11  Occ=0.000000D+00  E= 2.798938D+00  Symmetry=b2g
18972              MO Center= -6.0D-18,  6.5D-28, -7.4D-18, r^2= 4.1D-01
18973   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18974  ----- ------------  ---------------      ----- ------------  ---------------
18975    12      1.732051  5 Ne dxz
18976
18977 Vector   12  Occ=0.000000D+00  E= 2.798940D+00  Symmetry=b3g
18978              MO Center=  8.6D-20,  1.7D-10,  5.2D-17, r^2= 4.1D-01
18979   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18980  ----- ------------  ---------------      ----- ------------  ---------------
18981    14      1.732051  5 Ne dyz
18982
18983 Vector   13  Occ=0.000000D+00  E= 2.798942D+00  Symmetry=b1g
18984              MO Center= -2.3D-17,  8.7D-10, -2.4D-19, r^2= 4.1D-01
18985   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18986  ----- ------------  ---------------      ----- ------------  ---------------
18987    11      1.732051  5 Ne dxy
18988
18989 Vector   14  Occ=0.000000D+00  E= 2.798942D+00  Symmetry=ag
18990              MO Center=  4.2D-18,  1.1D-09, -1.6D-18, r^2= 4.1D-01
18991   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18992  ----- ------------  ---------------      ----- ------------  ---------------
18993    13      0.965924  5 Ne dyy               10     -0.707109  5 Ne dxx
18994    15     -0.258819  5 Ne dzz
18995
18996 Vector   15  Occ=0.000000D+00  E= 5.024732D+00  Symmetry=ag
18997              MO Center=  6.5D-19,  1.9D-11,  4.3D-20, r^2= 5.5D-01
18998   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
18999  ----- ------------  ---------------      ----- ------------  ---------------
19000     3      2.625067  5 Ne s                 10     -1.410811  5 Ne dxx
19001    13     -1.410812  5 Ne dyy               15     -1.410811  5 Ne dzz
19002     1     -0.438977  5 Ne s                  2      0.408163  5 Ne s
19003
19004
19005 center of mass
19006 --------------
19007 x =   0.00000000 y =   0.00000000 z =   0.00000000
19008
19009 moments of inertia (a.u.)
19010 ------------------
19011           0.000000000000           0.000000000000           0.000000000000
19012           0.000000000000           0.000000000000           0.000000000000
19013           0.000000000000           0.000000000000           0.000000000000
19014
19015     Multipole analysis of the density
19016     ---------------------------------
19017
19018     L   x y z        total         alpha         beta         nuclear
19019     -   - - -        -----         -----         ----         -------
19020     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
19021
19022     1   1 0 0      0.000000      0.000000      0.000000      0.000000
19023     1   0 1 0      0.000000      0.000000      0.000000      0.000000
19024     1   0 0 1      0.000000      0.000000      0.000000      0.000000
19025
19026     2   2 0 0     -3.184836     -1.592418     -1.592418      0.000000
19027     2   1 1 0      0.000000      0.000000      0.000000      0.000000
19028     2   1 0 1      0.000000      0.000000      0.000000      0.000000
19029     2   0 2 0     -3.184830     -1.592415     -1.592415      0.000000
19030     2   0 1 1      0.000000      0.000000      0.000000      0.000000
19031     2   0 0 2     -3.184841     -1.592421     -1.592421      0.000000
19032
19033                                NWChem TDDFT Module
19034                                -------------------
19035
19036
19037            General Information
19038            -------------------
19039           No. of orbitals :    30
19040            Alpha orbitals :    15
19041             Beta orbitals :    15
19042        Alpha frozen cores :     0
19043         Beta frozen cores :     0
19044     Alpha frozen virtuals :     0
19045      Beta frozen virtuals :     0
19046         Spin multiplicity :     1
19047    Number of AO functions :    15
19048        Use of symmetry is : off
19049      Symmetry adaption is : on
19050         Schwarz screening : 0.10D-07
19051
19052              XC Information
19053              --------------
19054                 BHLYP Method XC Functional
19055              Hartree-Fock (Exact) Exchange   0.50
19056                 Slater Exchange Functional   0.50 local
19057             Becke 1988 Exchange Functional   0.50 non-local
19058       Lee-Yang-Parr Correlation Functional   1.00
19059
19060             TDDFT Information
19061             -----------------
19062          Calculation type : Tamm-Dancoff TDDFT
19063         Wavefunction type : Restricted singlets & triplets
19064          No. of electrons :    10
19065           Alpha electrons :     5
19066            Beta electrons :     5
19067              No. of roots :     1
19068          Max subspacesize :  4200
19069            Max iterations :   100
19070               Target root :     1
19071           Target symmetry : none
19072      Symmetry restriction : off
19073                 Algorithm : Optimal
19074        Davidson threshold : 0.10D-03
19075
19076            Memory Information
19077            ------------------
19078          Available GA space size is          26214175 doubles
19079          Available MA space size is          26213013 doubles
19080          Length of a trial vector is           50
19081          Algorithm : Incore multiple tensor contraction
19082          Estimated peak GA usage is            632525 doubles
19083          Estimated peak MA usage is               600 doubles
19084
19085    1 smallest eigenvalue differences (eV)
19086--------------------------------------------------------
19087  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
19088--------------------------------------------------------
19089    1    1    5    6 b3g      -0.685     0.909    43.362
19090--------------------------------------------------------
19091
19092  Entering Davidson iterations
19093  Restricted singlet excited states
19094
19095  Iter   NTrls   NConv    DeltaV     DeltaE      Time
19096  ----  ------  ------  ---------  ---------  ---------
19097    1      1       0     0.14E-01   0.10+100        0.1
19098    2      2       0     0.40E-01   0.95E-03        0.1
19099    3      3       0     0.22E-02   0.60E-02        0.1
19100    4      4       1     0.40E-08   0.15E-06        0.1
19101  ----  ------  ------  ---------  ---------  ---------
19102  Convergence criterion met
19103
19104  Ground state ag       -128.914418022666 a.u.
19105
19106  ----------------------------------------------------------------------------
19107  Root   1 singlet b3g            1.285907322 a.u.               34.9913 eV
19108  ----------------------------------------------------------------------------
19109     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
19110     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
19111     Transition Moments   YY  0.00000  YZ -0.00040  ZZ  0.00000
19112     Dipole Oscillator Strength                         0.00000
19113
19114     Occ.    3  b1u ---  Virt.    8  b2u   -0.70662
19115     Occ.    5  b2u ---  Virt.    6  b1u    0.70759
19116
19117              Target root =      1
19118          Target symmetry = none
19119      Ground state energy =   -128.914418022666
19120        Excitation energy =      1.285907322142
19121     Excited state energy =   -127.628510700523
19122
19123
19124    1 smallest eigenvalue differences (eV)
19125--------------------------------------------------------
19126  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
19127--------------------------------------------------------
19128    1    1    5    6 b3g      -0.685     0.909    43.362
19129--------------------------------------------------------
19130
19131  Entering Davidson iterations
19132  Restricted triplet excited states
19133
19134  Iter   NTrls   NConv    DeltaV     DeltaE      Time
19135  ----  ------  ------  ---------  ---------  ---------
19136    1      1       0     0.26E-01   0.10+100        0.1
19137    2      2       0     0.73E-01   0.23E-01        0.1
19138    3      3       0     0.61E-02   0.14E-02        0.1
19139    4      4       1     0.69E-09   0.12E-05        0.1
19140  ----  ------  ------  ---------  ---------  ---------
19141  Convergence criterion met
19142
19143  Ground state ag       -128.914418022666 a.u.
19144
19145  ----------------------------------------------------------------------------
19146  Root   1 triplet b3g            1.237552380 a.u.               33.6755 eV
19147  ----------------------------------------------------------------------------
19148     Transition Moments                    Spin forbidden
19149     Oscillator Strength                   Spin forbidden
19150
19151     Occ.    3  b1u ---  Virt.    8  b2u   -0.70696
19152     Occ.    5  b2u ---  Virt.    6  b1u   -0.70724
19153
19154              Target root =      1
19155          Target symmetry = none
19156      Ground state energy =   -128.914418022666
19157        Excitation energy =      1.237552379737
19158     Excited state energy =   -127.676865642929
19159
19160
19161 Task  times  cpu:        1.5s     wall:        1.5s
19162
19163
19164                                NWChem Input Module
19165                                -------------------
19166
19167
19168
19169                                 NWChem DFT Module
19170                                 -----------------
19171
19172
19173
19174
19175 Summary of "ao basis" -> "ao basis" (cartesian)
19176 ------------------------------------------------------------------------------
19177       Tag                 Description            Shells   Functions and Types
19178 ---------------- ------------------------------  ------  ---------------------
19179 Ne                      user specified              6       15   3s2p1d
19180
19181
19182      Symmetry analysis of basis
19183      --------------------------
19184
19185        ag          6
19186        au          0
19187        b1g         1
19188        b1u         2
19189        b2g         1
19190        b2u         2
19191        b3g         1
19192        b3u         2
19193
19194  Caching 1-el integrals
19195
19196            General Information
19197            -------------------
19198          SCF calculation type: DFT
19199          Wavefunction type:  closed shell.
19200          No. of atoms     :     5
19201          No. of electrons :    10
19202           Alpha electrons :     5
19203            Beta electrons :     5
19204          Charge           :     0
19205          Spin multiplicity:     1
19206          Use of symmetry is: off; symmetry adaption is: on
19207          Maximum number of iterations:  30
19208          AO basis - number of functions:    15
19209                     number of shells:     6
19210          Convergence on energy requested: 1.00D-06
19211          Convergence on density requested: 1.00D-05
19212          Convergence on gradient requested: 5.00D-04
19213
19214              XC Information
19215              --------------
19216                        MPW1K Method XC Functional
19217                     Hartree-Fock (Exact) Exchange  0.428
19218                        mPW91  Exchange Functional  0.572
19219                Perdew 1991 Correlation Functional  1.000 non-local
19220            Perdew 1991 LDA Correlation Functional  1.000 local
19221
19222             Grid Information
19223             ----------------
19224          Grid used for XC integration:  medium
19225          Radial quadrature: Mura-Knowles
19226          Angular quadrature: Lebedev.
19227          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
19228          ---              ---------- --------- --------- ---------
19229          bq                  0.00        0           0.0         0
19230          Ne                  0.50       49           3.0       434
19231          Grid pruning is: on
19232          Number of quadrature shells:    49
19233          Spatial weights used:  Erf1
19234
19235          Convergence Information
19236          -----------------------
19237          Convergence aids based upon iterative change in
19238          total energy or number of iterations.
19239          Levelshifting, if invoked, occurs when the
19240          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
19241          DIIS, if invoked, will attempt to extrapolate
19242          using up to (NFOCK): 10 stored Fock matrices.
19243
19244                    Damping( 0%)  Levelshifting(0.5)       DIIS
19245                  --------------- ------------------- ---------------
19246          dE  on:    start            ASAP                start
19247          dE off:    2 iters         30 iters            30 iters
19248
19249
19250      Screening Tolerance Information
19251      -------------------------------
19252          Density screening/tol_rho: 1.00D-10
19253          AO Gaussian exp screening on grid/accAOfunc:  14
19254          CD Gaussian exp screening on grid/accCDfunc:  20
19255          XC Gaussian exp screening on grid/accXCfunc:  20
19256          Schwarz screening/accCoul: 1.00D-08
19257
19258
19259      Superposition of Atomic Density Guess
19260      -------------------------------------
19261
19262 Sum of atomic energies:        -128.50462544
19263
19264      Non-variational initial energy
19265      ------------------------------
19266
19267 Total energy =    -128.504625
19268 1-e energy   =    -182.542959
19269 2-e energy   =      54.038334
19270 HOMO         =      -0.852608
19271 LUMO         =       1.078252
19272
19273
19274      Symmetry analysis of molecular orbitals - initial
19275      -------------------------------------------------
19276
19277  Numbering of irreducible representations:
19278
19279     1 ag          2 au          3 b1g         4 b1u         5 b2g
19280     6 b2u         7 b3g         8 b3u
19281
19282  Orbital symmetries:
19283
19284     1 ag          2 ag          3 b1u         4 b3u         5 b2u
19285     6 b1u         7 b3u         8 b2u         9 ag         10 ag
19286    11 b2g        12 b3g        13 b1g        14 ag         15 ag
19287
19288   Time after variat. SCF:     69.6
19289   Time prior to 1st pass:     69.6
19290
19291 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
19292 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
19293 Max. records in memory =      9        Max. recs in file   = *********
19294
19295
19296           Memory utilization after 1st SCF pass:
19297           Heap Space remaining (MW):       13.00            12995161
19298          Stack Space remaining (MW):       13.11            13106992
19299
19300   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
19301 ---------------- ----- ----------------- --------- --------- ---------  ------
19302 d= 0,ls=0.0,diis     1   -128.9129291962 -1.29D+02  2.06D-03  2.24D-02    69.7
19303 d= 0,ls=0.0,diis     2   -128.9131452673 -2.16D-04  5.84D-04  1.63D-04    69.7
19304 d= 0,ls=0.0,diis     3   -128.9131497564 -4.49D-06  2.62D-04  1.12D-04    69.8
19305 d= 0,ls=0.0,diis     4   -128.9131576534 -7.90D-06  5.79D-06  1.44D-08    69.9
19306 d= 0,ls=0.0,diis     5   -128.9131576546 -1.13D-09  2.50D-07  1.26D-10    70.0
19307
19308
19309         Total DFT energy =     -128.913157654552
19310      One electron energy =     -182.517971620447
19311           Coulomb energy =       66.070670814003
19312    Exchange-Corr. energy =      -12.465856848108
19313 Nuclear repulsion energy =        0.000000000000
19314
19315 Numeric. integr. density =        9.999999382845
19316
19317     Total iterative time =      0.5s
19318
19319
19320
19321                  Occupations of the irreducible representations
19322                  ----------------------------------------------
19323
19324                     irrep           alpha         beta
19325                     --------     --------     --------
19326                     ag                2.0          2.0
19327                     au                0.0          0.0
19328                     b1g               0.0          0.0
19329                     b1u               1.0          1.0
19330                     b2g               0.0          0.0
19331                     b2u               1.0          1.0
19332                     b3g               0.0          0.0
19333                     b3u               1.0          1.0
19334
19335
19336                       DFT Final Molecular Orbital Analysis
19337                       ------------------------------------
19338
19339 Vector    1  Occ=2.000000D+00  E=-3.147421D+01  Symmetry=ag
19340              MO Center=  9.9D-20, -4.6D-14,  1.6D-20, r^2= 9.5D-03
19341   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19342  ----- ------------  ---------------      ----- ------------  ---------------
19343     1      0.999669  5 Ne s
19344
19345 Vector    2  Occ=2.000000D+00  E=-1.603399D+00  Symmetry=ag
19346              MO Center= -4.3D-36,  5.7D-31,  1.1D-36, r^2= 2.7D-01
19347   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19348  ----- ------------  ---------------      ----- ------------  ---------------
19349     2      0.572850  5 Ne s                  3      0.507333  5 Ne s
19350     1     -0.258319  5 Ne s
19351
19352 Vector    3  Occ=2.000000D+00  E=-6.588291D-01  Symmetry=b1u
19353              MO Center=  2.4D-39, -3.8D-36,  4.8D-21, r^2= 3.5D-01
19354   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19355  ----- ------------  ---------------      ----- ------------  ---------------
19356     6      0.806467  5 Ne pz                 9      0.327483  5 Ne pz
19357
19358 Vector    4  Occ=2.000000D+00  E=-6.588272D-01  Symmetry=b3u
19359              MO Center=  1.1D-17,  1.2D-11,  1.0D-19, r^2= 3.5D-01
19360   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19361  ----- ------------  ---------------      ----- ------------  ---------------
19362     4      0.806468  5 Ne px                 7      0.327480  5 Ne px
19363
19364 Vector    5  Occ=2.000000D+00  E=-6.588253D-01  Symmetry=b2u
19365              MO Center= -9.0D-18, -1.7D-11,  2.4D-17, r^2= 3.5D-01
19366   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19367  ----- ------------  ---------------      ----- ------------  ---------------
19368     5      0.806470  5 Ne py                 8      0.327478  5 Ne py
19369
19370 Vector    6  Occ=0.000000D+00  E= 9.006553D-01  Symmetry=b1u
19371              MO Center=  4.5D-18,  4.4D-11,  4.5D-16, r^2= 1.1D+00
19372   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19373  ----- ------------  ---------------      ----- ------------  ---------------
19374     9      1.076776  5 Ne pz                 6     -0.785049  5 Ne pz
19375
19376 Vector    7  Occ=0.000000D+00  E= 9.006624D-01  Symmetry=b3u
19377              MO Center= -3.7D-20, -1.1D-27, -9.5D-31, r^2= 1.1D+00
19378   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19379  ----- ------------  ---------------      ----- ------------  ---------------
19380     7      1.076776  5 Ne px                 4     -0.785048  5 Ne px
19381
19382 Vector    8  Occ=0.000000D+00  E= 9.006694D-01  Symmetry=b2u
19383              MO Center=  2.0D-28,  2.8D-14,  5.9D-23, r^2= 1.1D+00
19384   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19385  ----- ------------  ---------------      ----- ------------  ---------------
19386     8      1.076777  5 Ne py                 5     -0.785046  5 Ne py
19387
19388 Vector    9  Occ=0.000000D+00  E= 1.161185D+00  Symmetry=ag
19389              MO Center= -5.3D-18,  9.4D-11, -4.5D-16, r^2= 9.3D-01
19390   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19391  ----- ------------  ---------------      ----- ------------  ---------------
19392     3      2.641399  5 Ne s                  2     -1.473660  5 Ne s
19393    10     -0.555669  5 Ne dxx               13     -0.555671  5 Ne dyy
19394    15     -0.555668  5 Ne dzz
19395
19396 Vector   10  Occ=0.000000D+00  E= 2.759514D+00  Symmetry=ag
19397              MO Center= -1.9D-17, -5.1D-12,  7.4D-19, r^2= 4.1D-01
19398   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19399  ----- ------------  ---------------      ----- ------------  ---------------
19400    15      0.965927  5 Ne dzz               10     -0.707106  5 Ne dxx
19401    13     -0.258817  5 Ne dyy
19402
19403 Vector   11  Occ=0.000000D+00  E= 2.759515D+00  Symmetry=b2g
19404              MO Center= -4.5D-18,  1.8D-27, -1.0D-19, r^2= 4.1D-01
19405   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19406  ----- ------------  ---------------      ----- ------------  ---------------
19407    12      1.732051  5 Ne dxz
19408
19409 Vector   12  Occ=0.000000D+00  E= 2.759516D+00  Symmetry=b3g
19410              MO Center= -6.4D-21, -4.4D-11, -2.4D-17, r^2= 4.1D-01
19411   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19412  ----- ------------  ---------------      ----- ------------  ---------------
19413    14      1.732051  5 Ne dyz
19414
19415 Vector   13  Occ=0.000000D+00  E= 2.759518D+00  Symmetry=b1g
19416              MO Center=  9.1D-18, -1.2D-11,  5.1D-22, r^2= 4.1D-01
19417   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19418  ----- ------------  ---------------      ----- ------------  ---------------
19419    11      1.732051  5 Ne dxy
19420
19421 Vector   14  Occ=0.000000D+00  E= 2.759519D+00  Symmetry=ag
19422              MO Center=  1.3D-17, -7.1D-11, -5.3D-18, r^2= 4.1D-01
19423   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19424  ----- ------------  ---------------      ----- ------------  ---------------
19425    13      0.965925  5 Ne dyy               10     -0.707107  5 Ne dxx
19426    15     -0.258821  5 Ne dzz
19427
19428 Vector   15  Occ=0.000000D+00  E= 4.985735D+00  Symmetry=ag
19429              MO Center= -5.8D-20, -8.8D-13,  6.5D-18, r^2= 5.5D-01
19430   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19431  ----- ------------  ---------------      ----- ------------  ---------------
19432     3      2.634627  5 Ne s                 10     -1.412715  5 Ne dxx
19433    13     -1.412715  5 Ne dyy               15     -1.412714  5 Ne dzz
19434     1     -0.439365  5 Ne s                  2      0.403692  5 Ne s
19435
19436
19437 center of mass
19438 --------------
19439 x =   0.00000000 y =   0.00000000 z =   0.00000000
19440
19441 moments of inertia (a.u.)
19442 ------------------
19443           0.000000000000           0.000000000000           0.000000000000
19444           0.000000000000           0.000000000000           0.000000000000
19445           0.000000000000           0.000000000000           0.000000000000
19446
19447     Multipole analysis of the density
19448     ---------------------------------
19449
19450     L   x y z        total         alpha         beta         nuclear
19451     -   - - -        -----         -----         ----         -------
19452     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
19453
19454     1   1 0 0      0.000000      0.000000      0.000000      0.000000
19455     1   0 1 0      0.000000      0.000000      0.000000      0.000000
19456     1   0 0 1      0.000000      0.000000      0.000000      0.000000
19457
19458     2   2 0 0     -3.180260     -1.590130     -1.590130      0.000000
19459     2   1 1 0      0.000000      0.000000      0.000000      0.000000
19460     2   1 0 1      0.000000      0.000000      0.000000      0.000000
19461     2   0 2 0     -3.180255     -1.590127     -1.590127      0.000000
19462     2   0 1 1      0.000000      0.000000      0.000000      0.000000
19463     2   0 0 2     -3.180266     -1.590133     -1.590133      0.000000
19464
19465                                NWChem TDDFT Module
19466                                -------------------
19467
19468
19469            General Information
19470            -------------------
19471           No. of orbitals :    30
19472            Alpha orbitals :    15
19473             Beta orbitals :    15
19474        Alpha frozen cores :     0
19475         Beta frozen cores :     0
19476     Alpha frozen virtuals :     0
19477      Beta frozen virtuals :     0
19478         Spin multiplicity :     1
19479    Number of AO functions :    15
19480        Use of symmetry is : off
19481      Symmetry adaption is : on
19482         Schwarz screening : 0.10D-07
19483
19484              XC Information
19485              --------------
19486                 MPW1K Method XC Functional
19487              Hartree-Fock (Exact) Exchange   0.43
19488                 mPW91  Exchange Functional   0.57
19489         Perdew 1991 Correlation Functional   1.00 non-local
19490     Perdew 1991 LDA Correlation Functional   1.00 local
19491
19492             TDDFT Information
19493             -----------------
19494          Calculation type : Tamm-Dancoff TDDFT
19495         Wavefunction type : Restricted singlets & triplets
19496          No. of electrons :    10
19497           Alpha electrons :     5
19498            Beta electrons :     5
19499              No. of roots :     1
19500          Max subspacesize :  4200
19501            Max iterations :   100
19502               Target root :     1
19503           Target symmetry : none
19504      Symmetry restriction : off
19505                 Algorithm : Optimal
19506        Davidson threshold : 0.10D-03
19507
19508            Memory Information
19509            ------------------
19510          Available GA space size is          26214175 doubles
19511          Available MA space size is          26213013 doubles
19512          Length of a trial vector is           50
19513          Algorithm : Incore multiple tensor contraction
19514          Estimated peak GA usage is            632525 doubles
19515          Estimated peak MA usage is               600 doubles
19516
19517    1 smallest eigenvalue differences (eV)
19518--------------------------------------------------------
19519  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
19520--------------------------------------------------------
19521    1    1    5    6 b3g      -0.659     0.901    42.436
19522--------------------------------------------------------
19523
19524  Entering Davidson iterations
19525  Restricted singlet excited states
19526
19527  Iter   NTrls   NConv    DeltaV     DeltaE      Time
19528  ----  ------  ------  ---------  ---------  ---------
19529    1      1       0     0.14E-01   0.10+100        0.2
19530    2      2       0     0.12E-01   0.23E-03        0.2
19531    3      3       0     0.90E-03   0.35E-02        0.2
19532    4      4       1     0.48E-09   0.25E-07        0.2
19533  ----  ------  ------  ---------  ---------  ---------
19534  Convergence criterion met
19535
19536  Ground state ag       -128.913157654552 a.u.
19537
19538  ----------------------------------------------------------------------------
19539  Root   1 singlet b3g            1.296221902 a.u.               35.2720 eV
19540  ----------------------------------------------------------------------------
19541     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
19542     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
19543     Transition Moments   YY  0.00000  YZ  0.00077  ZZ  0.00000
19544     Dipole Oscillator Strength                         0.00000
19545
19546     Occ.    3  b1u ---  Virt.    8  b2u    0.70619
19547     Occ.    5  b2u ---  Virt.    6  b1u   -0.70802
19548
19549              Target root =      1
19550          Target symmetry = none
19551      Ground state energy =   -128.913157654552
19552        Excitation energy =      1.296221902334
19553     Excited state energy =   -127.616935752218
19554
19555
19556    1 smallest eigenvalue differences (eV)
19557--------------------------------------------------------
19558  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
19559--------------------------------------------------------
19560    1    1    5    6 b3g      -0.659     0.901    42.436
19561--------------------------------------------------------
19562
19563  Entering Davidson iterations
19564  Restricted triplet excited states
19565
19566  Iter   NTrls   NConv    DeltaV     DeltaE      Time
19567  ----  ------  ------  ---------  ---------  ---------
19568    1      1       0     0.28E-01   0.10+100        0.2
19569    2      2       0     0.53E-01   0.25E-01        0.2
19570    3      3       0     0.40E-02   0.71E-03        0.2
19571    4      4       1     0.26E-10   0.52E-06        0.2
19572  ----  ------  ------  ---------  ---------  ---------
19573  Convergence criterion met
19574
19575  Ground state ag       -128.913157654552 a.u.
19576
19577  ----------------------------------------------------------------------------
19578  Root   1 triplet b3g            1.243918749 a.u.               33.8488 eV
19579  ----------------------------------------------------------------------------
19580     Transition Moments                    Spin forbidden
19581     Oscillator Strength                   Spin forbidden
19582
19583     Occ.    3  b1u ---  Virt.    8  b2u   -0.70697
19584     Occ.    5  b2u ---  Virt.    6  b1u   -0.70723
19585
19586              Target root =      1
19587          Target symmetry = none
19588      Ground state energy =   -128.913157654552
19589        Excitation energy =      1.243918749237
19590     Excited state energy =   -127.669238905315
19591
19592
19593 Task  times  cpu:        2.2s     wall:        2.2s
19594
19595
19596                                NWChem Input Module
19597                                -------------------
19598
19599
19600
19601                                 NWChem DFT Module
19602                                 -----------------
19603
19604
19605
19606
19607 Summary of "ao basis" -> "ao basis" (cartesian)
19608 ------------------------------------------------------------------------------
19609       Tag                 Description            Shells   Functions and Types
19610 ---------------- ------------------------------  ------  ---------------------
19611 Ne                      user specified              6       15   3s2p1d
19612
19613
19614      Symmetry analysis of basis
19615      --------------------------
19616
19617        ag          6
19618        au          0
19619        b1g         1
19620        b1u         2
19621        b2g         1
19622        b2u         2
19623        b3g         1
19624        b3u         2
19625
19626  Caching 1-el integrals
19627
19628            General Information
19629            -------------------
19630          SCF calculation type: DFT
19631          Wavefunction type:  closed shell.
19632          No. of atoms     :     5
19633          No. of electrons :    10
19634           Alpha electrons :     5
19635            Beta electrons :     5
19636          Charge           :     0
19637          Spin multiplicity:     1
19638          Use of symmetry is: off; symmetry adaption is: on
19639          Maximum number of iterations:  30
19640          AO basis - number of functions:    15
19641                     number of shells:     6
19642          Convergence on energy requested: 1.00D-06
19643          Convergence on density requested: 1.00D-05
19644          Convergence on gradient requested: 5.00D-04
19645
19646              XC Information
19647              --------------
19648                        PBE96 Method XC Functional
19649          PerdewBurkeErnzerhof Exchange Functional  1.000
19650            Perdew 1991 LDA Correlation Functional  1.000 local
19651           PerdewBurkeErnz. Correlation Functional  1.000 non-local
19652
19653             Grid Information
19654             ----------------
19655          Grid used for XC integration:  medium
19656          Radial quadrature: Mura-Knowles
19657          Angular quadrature: Lebedev.
19658          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
19659          ---              ---------- --------- --------- ---------
19660          bq                  0.00        0           0.0         0
19661          Ne                  0.50       49           3.0       434
19662          Grid pruning is: on
19663          Number of quadrature shells:    49
19664          Spatial weights used:  Erf1
19665
19666          Convergence Information
19667          -----------------------
19668          Convergence aids based upon iterative change in
19669          total energy or number of iterations.
19670          Levelshifting, if invoked, occurs when the
19671          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
19672          DIIS, if invoked, will attempt to extrapolate
19673          using up to (NFOCK): 10 stored Fock matrices.
19674
19675                    Damping( 0%)  Levelshifting(0.5)       DIIS
19676                  --------------- ------------------- ---------------
19677          dE  on:    start            ASAP                start
19678          dE off:    2 iters         30 iters            30 iters
19679
19680
19681      Screening Tolerance Information
19682      -------------------------------
19683          Density screening/tol_rho: 1.00D-10
19684          AO Gaussian exp screening on grid/accAOfunc:  14
19685          CD Gaussian exp screening on grid/accCDfunc:  20
19686          XC Gaussian exp screening on grid/accXCfunc:  20
19687          Schwarz screening/accCoul: 1.00D-08
19688
19689
19690      Superposition of Atomic Density Guess
19691      -------------------------------------
19692
19693 Sum of atomic energies:        -128.50462544
19694
19695      Non-variational initial energy
19696      ------------------------------
19697
19698 Total energy =    -128.504625
19699 1-e energy   =    -182.542959
19700 2-e energy   =      54.038334
19701 HOMO         =      -0.852608
19702 LUMO         =       1.078252
19703
19704
19705      Symmetry analysis of molecular orbitals - initial
19706      -------------------------------------------------
19707
19708  Numbering of irreducible representations:
19709
19710     1 ag          2 au          3 b1g         4 b1u         5 b2g
19711     6 b2u         7 b3g         8 b3u
19712
19713  Orbital symmetries:
19714
19715     1 ag          2 ag          3 b1u         4 b3u         5 b2u
19716     6 b1u         7 b3u         8 b2u         9 ag         10 ag
19717    11 b2g        12 b3g        13 b1g        14 ag         15 ag
19718
19719   Time after variat. SCF:     71.7
19720   Time prior to 1st pass:     71.7
19721
19722 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
19723 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
19724 Max. records in memory =      9        Max. recs in file   = *********
19725
19726
19727           Memory utilization after 1st SCF pass:
19728           Heap Space remaining (MW):       13.00            12995161
19729          Stack Space remaining (MW):       13.11            13106992
19730
19731   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
19732 ---------------- ----- ----------------- --------- --------- ---------  ------
19733 d= 0,ls=0.0,diis     1   -128.8319546467 -1.29D+02  7.43D-03  8.30D-02    71.8
19734 d= 0,ls=0.0,diis     2   -128.8323448975 -3.90D-04  5.19D-03  1.34D-02    71.9
19735 d= 0,ls=0.0,diis     3   -128.8326854539 -3.41D-04  2.33D-03  8.51D-03    72.0
19736 d= 0,ls=0.0,diis     4   -128.8332999802 -6.15D-04  7.01D-06  8.08D-08    72.1
19737 d= 0,ls=0.0,diis     5   -128.8332999859 -5.77D-09  8.36D-09  7.49D-14    72.2
19738
19739
19740         Total DFT energy =     -128.833299985950
19741      One electron energy =     -182.346310527938
19742           Coulomb energy =       65.871622898480
19743    Exchange-Corr. energy =      -12.358612356491
19744 Nuclear repulsion energy =        0.000000000000
19745
19746 Numeric. integr. density =        9.999999365775
19747
19748     Total iterative time =      0.4s
19749
19750
19751
19752                  Occupations of the irreducible representations
19753                  ----------------------------------------------
19754
19755                     irrep           alpha         beta
19756                     --------     --------     --------
19757                     ag                2.0          2.0
19758                     au                0.0          0.0
19759                     b1g               0.0          0.0
19760                     b1u               1.0          1.0
19761                     b2g               0.0          0.0
19762                     b2u               1.0          1.0
19763                     b3g               0.0          0.0
19764                     b3u               1.0          1.0
19765
19766
19767                       DFT Final Molecular Orbital Analysis
19768                       ------------------------------------
19769
19770 Vector    1  Occ=2.000000D+00  E=-3.049115D+01  Symmetry=ag
19771              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.5D-03
19772   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19773  ----- ------------  ---------------      ----- ------------  ---------------
19774     1      0.999104  5 Ne s
19775
19776 Vector    2  Occ=2.000000D+00  E=-1.324549D+00  Symmetry=ag
19777              MO Center= -3.3D-17, -2.7D-10,  2.5D-17, r^2= 2.7D-01
19778   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19779  ----- ------------  ---------------      ----- ------------  ---------------
19780     2      0.567112  5 Ne s                  3      0.523867  5 Ne s
19781     1     -0.259489  5 Ne s
19782
19783 Vector    3  Occ=2.000000D+00  E=-4.819768D-01  Symmetry=b1u
19784              MO Center= -3.9D-18, -6.5D-10,  1.6D-17, r^2= 3.5D-01
19785   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19786  ----- ------------  ---------------      ----- ------------  ---------------
19787     6      0.803136  5 Ne pz                 9      0.332037  5 Ne pz
19788
19789 Vector    4  Occ=2.000000D+00  E=-4.819745D-01  Symmetry=b3u
19790              MO Center= -1.8D-18, -6.5D-10, -1.5D-17, r^2= 3.5D-01
19791   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19792  ----- ------------  ---------------      ----- ------------  ---------------
19793     4      0.803138  5 Ne px                 7      0.332035  5 Ne px
19794
19795 Vector    5  Occ=2.000000D+00  E=-4.819722D-01  Symmetry=b2u
19796              MO Center= -1.2D-20,  2.7D-10,  2.2D-21, r^2= 3.5D-01
19797   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19798  ----- ------------  ---------------      ----- ------------  ---------------
19799     5      0.803140  5 Ne py                 8      0.332033  5 Ne py
19800
19801 Vector    6  Occ=0.000000D+00  E= 7.819984D-01  Symmetry=b1u
19802              MO Center= -6.7D-34, -1.5D-25,  1.3D-18, r^2= 1.1D+00
19803   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19804  ----- ------------  ---------------      ----- ------------  ---------------
19805     9      1.075380  5 Ne pz                 6     -0.788456  5 Ne pz
19806
19807 Vector    7  Occ=0.000000D+00  E= 7.820056D-01  Symmetry=b3u
19808              MO Center= -2.4D-16, -2.4D-10,  6.7D-18, r^2= 1.1D+00
19809   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19810  ----- ------------  ---------------      ----- ------------  ---------------
19811     7      1.075381  5 Ne px                 4     -0.788454  5 Ne px
19812
19813 Vector    8  Occ=0.000000D+00  E= 7.820128D-01  Symmetry=b2u
19814              MO Center= -1.6D-21,  6.2D-12, -2.4D-27, r^2= 1.1D+00
19815   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19816  ----- ------------  ---------------      ----- ------------  ---------------
19817     8      1.075381  5 Ne py                 5     -0.788453  5 Ne py
19818
19819 Vector    9  Occ=0.000000D+00  E= 1.050252D+00  Symmetry=ag
19820              MO Center=  2.5D-16,  3.1D-26, -7.3D-17, r^2= 9.2D-01
19821   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19822  ----- ------------  ---------------      ----- ------------  ---------------
19823     3      2.614092  5 Ne s                  2     -1.479907  5 Ne s
19824    10     -0.542298  5 Ne dxx               13     -0.542299  5 Ne dyy
19825    15     -0.542296  5 Ne dzz
19826
19827 Vector   10  Occ=0.000000D+00  E= 2.596807D+00  Symmetry=ag
19828              MO Center=  3.6D-17, -7.5D-27,  2.7D-17, r^2= 4.1D-01
19829   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19830  ----- ------------  ---------------      ----- ------------  ---------------
19831    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
19832    13     -0.258819  5 Ne dyy
19833
19834 Vector   11  Occ=0.000000D+00  E= 2.596807D+00  Symmetry=b2g
19835              MO Center=  3.5D-18, -1.3D-27,  8.1D-18, r^2= 4.1D-01
19836   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19837  ----- ------------  ---------------      ----- ------------  ---------------
19838    12      1.732051  5 Ne dxz
19839
19840 Vector   12  Occ=0.000000D+00  E= 2.596809D+00  Symmetry=b3g
19841              MO Center=  3.9D-19,  6.5D-10, -3.0D-21, r^2= 4.1D-01
19842   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19843  ----- ------------  ---------------      ----- ------------  ---------------
19844    14      1.732051  5 Ne dyz
19845
19846 Vector   13  Occ=0.000000D+00  E= 2.596811D+00  Symmetry=b1g
19847              MO Center= -1.6D-25,  8.9D-10, -9.4D-20, r^2= 4.1D-01
19848   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19849  ----- ------------  ---------------      ----- ------------  ---------------
19850    11      1.732051  5 Ne dxy
19851
19852 Vector   14  Occ=0.000000D+00  E= 2.596811D+00  Symmetry=ag
19853              MO Center= -5.8D-18, -6.8D-27,  3.9D-18, r^2= 4.1D-01
19854   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19855  ----- ------------  ---------------      ----- ------------  ---------------
19856    13      0.965924  5 Ne dyy               10     -0.707109  5 Ne dxx
19857    15     -0.258819  5 Ne dzz
19858
19859 Vector   15  Occ=0.000000D+00  E= 4.745134D+00  Symmetry=ag
19860              MO Center= -4.1D-18,  7.6D-25,  5.0D-20, r^2= 5.6D-01
19861   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
19862  ----- ------------  ---------------      ----- ------------  ---------------
19863     3      2.658522  5 Ne s                 10     -1.417921  5 Ne dxx
19864    13     -1.417922  5 Ne dyy               15     -1.417921  5 Ne dzz
19865     1     -0.439896  5 Ne s                  2      0.388638  5 Ne s
19866
19867
19868 center of mass
19869 --------------
19870 x =   0.00000000 y =   0.00000000 z =   0.00000000
19871
19872 moments of inertia (a.u.)
19873 ------------------
19874           0.000000000000           0.000000000000           0.000000000000
19875           0.000000000000           0.000000000000           0.000000000000
19876           0.000000000000           0.000000000000           0.000000000000
19877
19878     Multipole analysis of the density
19879     ---------------------------------
19880
19881     L   x y z        total         alpha         beta         nuclear
19882     -   - - -        -----         -----         ----         -------
19883     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
19884
19885     1   1 0 0      0.000000      0.000000      0.000000      0.000000
19886     1   0 1 0      0.000000      0.000000      0.000000      0.000000
19887     1   0 0 1      0.000000      0.000000      0.000000      0.000000
19888
19889     2   2 0 0     -3.210798     -1.605399     -1.605399      0.000000
19890     2   1 1 0      0.000000      0.000000      0.000000      0.000000
19891     2   1 0 1      0.000000      0.000000      0.000000      0.000000
19892     2   0 2 0     -3.210792     -1.605396     -1.605396      0.000000
19893     2   0 1 1      0.000000      0.000000      0.000000      0.000000
19894     2   0 0 2     -3.210804     -1.605402     -1.605402      0.000000
19895
19896                                NWChem TDDFT Module
19897                                -------------------
19898
19899
19900            General Information
19901            -------------------
19902           No. of orbitals :    30
19903            Alpha orbitals :    15
19904             Beta orbitals :    15
19905        Alpha frozen cores :     0
19906         Beta frozen cores :     0
19907     Alpha frozen virtuals :     0
19908      Beta frozen virtuals :     0
19909         Spin multiplicity :     1
19910    Number of AO functions :    15
19911        Use of symmetry is : off
19912      Symmetry adaption is : on
19913         Schwarz screening : 0.10D-07
19914
19915              XC Information
19916              --------------
19917                 PBE96 Method XC Functional
19918   PerdewBurkeErnzerhof Exchange Functional   1.00
19919     Perdew 1991 LDA Correlation Functional   1.00 local
19920    PerdewBurkeErnz. Correlation Functional   1.00 non-local
19921
19922             TDDFT Information
19923             -----------------
19924          Calculation type : Tamm-Dancoff TDDFT
19925         Wavefunction type : Restricted singlets & triplets
19926          No. of electrons :    10
19927           Alpha electrons :     5
19928            Beta electrons :     5
19929              No. of roots :     1
19930          Max subspacesize :  4200
19931            Max iterations :   100
19932               Target root :     1
19933           Target symmetry : none
19934      Symmetry restriction : off
19935                 Algorithm : Optimal
19936        Davidson threshold : 0.10D-03
19937
19938            Memory Information
19939            ------------------
19940          Available GA space size is          26214175 doubles
19941          Available MA space size is          26213013 doubles
19942          Length of a trial vector is           50
19943          Algorithm : Incore multiple tensor contraction
19944          Estimated peak GA usage is            632525 doubles
19945          Estimated peak MA usage is               600 doubles
19946
19947    1 smallest eigenvalue differences (eV)
19948--------------------------------------------------------
19949  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
19950--------------------------------------------------------
19951    1    1    5    6 b3g      -0.482     0.782    34.394
19952--------------------------------------------------------
19953
19954  Entering Davidson iterations
19955  Restricted singlet excited states
19956
19957  Iter   NTrls   NConv    DeltaV     DeltaE      Time
19958  ----  ------  ------  ---------  ---------  ---------
19959    1      1       0     0.16E-01   0.10+100        0.1
19960    2      2       0     0.11E-01   0.45E-02        0.1
19961    3      3       1     0.45E-05   0.48E-04        0.1
19962  ----  ------  ------  ---------  ---------  ---------
19963  Convergence criterion met
19964
19965  Ground state ag       -128.833299985950 a.u.
19966
19967  ----------------------------------------------------------------------------
19968  Root   1 singlet b3g            1.263980084 a.u.               34.3947 eV
19969  ----------------------------------------------------------------------------
19970     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
19971     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
19972     Transition Moments   YY  0.00000  YZ -0.00063  ZZ  0.00000
19973     Dipole Oscillator Strength                         0.00000
19974
19975     Occ.    3  b1u ---  Virt.    8  b2u   -0.70636
19976     Occ.    5  b2u ---  Virt.    6  b1u    0.70785
19977
19978              Target root =      1
19979          Target symmetry = none
19980      Ground state energy =   -128.833299985950
19981        Excitation energy =      1.263980084058
19982     Excited state energy =   -127.569319901891
19983
19984
19985    1 smallest eigenvalue differences (eV)
19986--------------------------------------------------------
19987  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
19988--------------------------------------------------------
19989    1    1    5    6 b3g      -0.482     0.782    34.394
19990--------------------------------------------------------
19991
19992  Entering Davidson iterations
19993  Restricted triplet excited states
19994
19995  Iter   NTrls   NConv    DeltaV     DeltaE      Time
19996  ----  ------  ------  ---------  ---------  ---------
19997    1      1       0     0.27E-01   0.10+100        0.1
19998    2      2       0     0.50E-02   0.26E-01        0.1
19999    3      3       1     0.58E-04   0.75E-05        0.1
20000  ----  ------  ------  ---------  ---------  ---------
20001  Convergence criterion met
20002
20003  Ground state ag       -128.833299985950 a.u.
20004
20005  ----------------------------------------------------------------------------
20006  Root   1 triplet b3g            1.212703622 a.u.               32.9994 eV
20007  ----------------------------------------------------------------------------
20008     Transition Moments                    Spin forbidden
20009     Oscillator Strength                   Spin forbidden
20010
20011     Occ.    3  b1u ---  Virt.    8  b2u   -0.70697
20012     Occ.    5  b2u ---  Virt.    6  b1u   -0.70724
20013
20014              Target root =      1
20015          Target symmetry = none
20016      Ground state energy =   -128.833299985950
20017        Excitation energy =      1.212703622381
20018     Excited state energy =   -127.620596363568
20019
20020
20021 Task  times  cpu:        1.1s     wall:        1.1s
20022
20023
20024                                NWChem Input Module
20025                                -------------------
20026
20027
20028  pbe96 is a nonlocal functional; adding pw91lda local functional.
20029
20030                                 NWChem DFT Module
20031                                 -----------------
20032
20033
20034
20035
20036 Summary of "ao basis" -> "ao basis" (cartesian)
20037 ------------------------------------------------------------------------------
20038       Tag                 Description            Shells   Functions and Types
20039 ---------------- ------------------------------  ------  ---------------------
20040 Ne                      user specified              6       15   3s2p1d
20041
20042
20043      Symmetry analysis of basis
20044      --------------------------
20045
20046        ag          6
20047        au          0
20048        b1g         1
20049        b1u         2
20050        b2g         1
20051        b2u         2
20052        b3g         1
20053        b3u         2
20054
20055  Caching 1-el integrals
20056
20057            General Information
20058            -------------------
20059          SCF calculation type: DFT
20060          Wavefunction type:  closed shell.
20061          No. of atoms     :     5
20062          No. of electrons :    10
20063           Alpha electrons :     5
20064            Beta electrons :     5
20065          Charge           :     0
20066          Spin multiplicity:     1
20067          Use of symmetry is: off; symmetry adaption is: on
20068          Maximum number of iterations:  30
20069          AO basis - number of functions:    15
20070                     number of shells:     6
20071          Convergence on energy requested: 1.00D-06
20072          Convergence on density requested: 1.00D-05
20073          Convergence on gradient requested: 5.00D-04
20074
20075              XC Information
20076              --------------
20077                        RevPBE Exchange Functional  1.000
20078            Perdew 1991 LDA Correlation Functional  1.000 local
20079           PerdewBurkeErnz. Correlation Functional  1.000 non-local
20080
20081             Grid Information
20082             ----------------
20083          Grid used for XC integration:  medium
20084          Radial quadrature: Mura-Knowles
20085          Angular quadrature: Lebedev.
20086          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
20087          ---              ---------- --------- --------- ---------
20088          bq                  0.00        0           0.0         0
20089          Ne                  0.50       49           3.0       434
20090          Grid pruning is: on
20091          Number of quadrature shells:    49
20092          Spatial weights used:  Erf1
20093
20094          Convergence Information
20095          -----------------------
20096          Convergence aids based upon iterative change in
20097          total energy or number of iterations.
20098          Levelshifting, if invoked, occurs when the
20099          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
20100          DIIS, if invoked, will attempt to extrapolate
20101          using up to (NFOCK): 10 stored Fock matrices.
20102
20103                    Damping( 0%)  Levelshifting(0.5)       DIIS
20104                  --------------- ------------------- ---------------
20105          dE  on:    start            ASAP                start
20106          dE off:    2 iters         30 iters            30 iters
20107
20108
20109      Screening Tolerance Information
20110      -------------------------------
20111          Density screening/tol_rho: 1.00D-10
20112          AO Gaussian exp screening on grid/accAOfunc:  14
20113          CD Gaussian exp screening on grid/accCDfunc:  20
20114          XC Gaussian exp screening on grid/accXCfunc:  20
20115          Schwarz screening/accCoul: 1.00D-08
20116
20117
20118      Superposition of Atomic Density Guess
20119      -------------------------------------
20120
20121 Sum of atomic energies:        -128.50462544
20122
20123      Non-variational initial energy
20124      ------------------------------
20125
20126 Total energy =    -128.504625
20127 1-e energy   =    -182.542959
20128 2-e energy   =      54.038334
20129 HOMO         =      -0.852608
20130 LUMO         =       1.078252
20131
20132
20133      Symmetry analysis of molecular orbitals - initial
20134      -------------------------------------------------
20135
20136  Numbering of irreducible representations:
20137
20138     1 ag          2 au          3 b1g         4 b1u         5 b2g
20139     6 b2u         7 b3g         8 b3u
20140
20141  Orbital symmetries:
20142
20143     1 ag          2 ag          3 b1u         4 b3u         5 b2u
20144     6 b1u         7 b3u         8 b2u         9 ag         10 ag
20145    11 b2g        12 b3g        13 b1g        14 ag         15 ag
20146
20147   Time after variat. SCF:     72.8
20148   Time prior to 1st pass:     72.8
20149
20150 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
20151 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
20152 Max. records in memory =      9        Max. recs in file   = *********
20153
20154
20155           Memory utilization after 1st SCF pass:
20156           Heap Space remaining (MW):       13.00            12995161
20157          Stack Space remaining (MW):       13.11            13106992
20158
20159   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
20160 ---------------- ----- ----------------- --------- --------- ---------  ------
20161 d= 0,ls=0.0,diis     1   -128.9004770921 -1.29D+02  6.66D-03  6.72D-02    72.9
20162 d= 0,ls=0.0,diis     2   -128.9007813438 -3.04D-04  4.68D-03  1.12D-02    73.0
20163 d= 0,ls=0.0,diis     3   -128.9010907782 -3.09D-04  2.07D-03  6.70D-03    73.1
20164 d= 0,ls=0.0,diis     4   -128.9015753811 -4.85D-04  6.51D-06  6.71D-08    73.1
20165 d= 0,ls=0.0,diis     5   -128.9015753859 -4.87D-09  2.63D-08  1.09D-12    73.2
20166
20167
20168         Total DFT energy =     -128.901575385947
20169      One electron energy =     -182.362144743713
20170           Coulomb energy =       65.890313503432
20171    Exchange-Corr. energy =      -12.429744145667
20172 Nuclear repulsion energy =        0.000000000000
20173
20174 Numeric. integr. density =        9.999999366721
20175
20176     Total iterative time =      0.4s
20177
20178
20179
20180                  Occupations of the irreducible representations
20181                  ----------------------------------------------
20182
20183                     irrep           alpha         beta
20184                     --------     --------     --------
20185                     ag                2.0          2.0
20186                     au                0.0          0.0
20187                     b1g               0.0          0.0
20188                     b1u               1.0          1.0
20189                     b2g               0.0          0.0
20190                     b2u               1.0          1.0
20191                     b3g               0.0          0.0
20192                     b3u               1.0          1.0
20193
20194
20195                       DFT Final Molecular Orbital Analysis
20196                       ------------------------------------
20197
20198 Vector    1  Occ=2.000000D+00  E=-3.050005D+01  Symmetry=ag
20199              MO Center=  1.6D-19,  6.8D-14, -1.3D-19, r^2= 9.5D-03
20200   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20201  ----- ------------  ---------------      ----- ------------  ---------------
20202     1      0.999276  5 Ne s
20203
20204 Vector    2  Occ=2.000000D+00  E=-1.325589D+00  Symmetry=ag
20205              MO Center=  6.8D-35, -1.0D-28, -5.5D-35, r^2= 2.7D-01
20206   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20207  ----- ------------  ---------------      ----- ------------  ---------------
20208     2      0.568552  5 Ne s                  3      0.520424  5 Ne s
20209     1     -0.259171  5 Ne s
20210
20211 Vector    3  Occ=2.000000D+00  E=-4.791129D-01  Symmetry=b1u
20212              MO Center= -3.6D-37, -3.9D-35,  8.9D-20, r^2= 3.5D-01
20213   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20214  ----- ------------  ---------------      ----- ------------  ---------------
20215     6      0.803319  5 Ne pz                 9      0.331789  5 Ne pz
20216
20217 Vector    4  Occ=2.000000D+00  E=-4.791106D-01  Symmetry=b3u
20218              MO Center= -5.5D-17, -3.2D-10,  3.1D-18, r^2= 3.5D-01
20219   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20220  ----- ------------  ---------------      ----- ------------  ---------------
20221     4      0.803320  5 Ne px                 7      0.331786  5 Ne px
20222
20223 Vector    5  Occ=2.000000D+00  E=-4.791083D-01  Symmetry=b2u
20224              MO Center=  2.8D-17,  1.5D-10, -4.2D-17, r^2= 3.5D-01
20225   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20226  ----- ------------  ---------------      ----- ------------  ---------------
20227     5      0.803322  5 Ne py                 8      0.331784  5 Ne py
20228
20229 Vector    6  Occ=0.000000D+00  E= 7.898428D-01  Symmetry=b1u
20230              MO Center=  2.1D-18, -6.2D-10, -4.3D-16, r^2= 1.1D+00
20231   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20232  ----- ------------  ---------------      ----- ------------  ---------------
20233     9      1.075457  5 Ne pz                 6     -0.788270  5 Ne pz
20234
20235 Vector    7  Occ=0.000000D+00  E= 7.898500D-01  Symmetry=b3u
20236              MO Center=  7.5D-16, -6.2D-10, -1.8D-18, r^2= 1.1D+00
20237   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20238  ----- ------------  ---------------      ----- ------------  ---------------
20239     7      1.075457  5 Ne px                 4     -0.788269  5 Ne px
20240
20241 Vector    8  Occ=0.000000D+00  E= 7.898572D-01  Symmetry=b2u
20242              MO Center=  1.0D-20, -1.5D-13, -1.8D-21, r^2= 1.1D+00
20243   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20244  ----- ------------  ---------------      ----- ------------  ---------------
20245     8      1.075458  5 Ne py                 5     -0.788267  5 Ne py
20246
20247 Vector    9  Occ=0.000000D+00  E= 1.057034D+00  Symmetry=ag
20248              MO Center= -6.9D-16, -1.4D-09,  4.4D-16, r^2= 9.2D-01
20249   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20250  ----- ------------  ---------------      ----- ------------  ---------------
20251     3      2.612112  5 Ne s                  2     -1.479684  5 Ne s
20252    10     -0.540949  5 Ne dxx               13     -0.540950  5 Ne dyy
20253    15     -0.540947  5 Ne dzz
20254
20255 Vector   10  Occ=0.000000D+00  E= 2.596035D+00  Symmetry=ag
20256              MO Center= -1.0D-17,  8.6D-11, -1.7D-17, r^2= 4.1D-01
20257   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20258  ----- ------------  ---------------      ----- ------------  ---------------
20259    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
20260    13     -0.258819  5 Ne dyy
20261
20262 Vector   11  Occ=0.000000D+00  E= 2.596035D+00  Symmetry=b2g
20263              MO Center= -1.7D-18,  4.2D-26, -1.5D-18, r^2= 4.1D-01
20264   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20265  ----- ------------  ---------------      ----- ------------  ---------------
20266    12      1.732051  5 Ne dxz
20267
20268 Vector   12  Occ=0.000000D+00  E= 2.596037D+00  Symmetry=b3g
20269              MO Center= -4.0D-19,  6.2D-10,  4.2D-17, r^2= 4.1D-01
20270   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20271  ----- ------------  ---------------      ----- ------------  ---------------
20272    14      1.732051  5 Ne dyz
20273
20274 Vector   13  Occ=0.000000D+00  E= 2.596039D+00  Symmetry=b1g
20275              MO Center= -2.9D-17,  9.4D-10,  2.5D-19, r^2= 4.1D-01
20276   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20277  ----- ------------  ---------------      ----- ------------  ---------------
20278    11      1.732051  5 Ne dxy
20279
20280 Vector   14  Occ=0.000000D+00  E= 2.596039D+00  Symmetry=ag
20281              MO Center= -7.7D-19,  1.1D-09,  3.5D-18, r^2= 4.1D-01
20282   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20283  ----- ------------  ---------------      ----- ------------  ---------------
20284    13      0.965924  5 Ne dyy               10     -0.707109  5 Ne dxx
20285    15     -0.258819  5 Ne dzz
20286
20287 Vector   15  Occ=0.000000D+00  E= 4.747571D+00  Symmetry=ag
20288              MO Center=  5.3D-18,  3.7D-14,  3.1D-18, r^2= 5.6D-01
20289   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20290  ----- ------------  ---------------      ----- ------------  ---------------
20291     3      2.661142  5 Ne s                 10     -1.418434  5 Ne dxx
20292    13     -1.418435  5 Ne dyy               15     -1.418434  5 Ne dzz
20293     1     -0.439693  5 Ne s                  2      0.387388  5 Ne s
20294
20295
20296 center of mass
20297 --------------
20298 x =   0.00000000 y =   0.00000000 z =   0.00000000
20299
20300 moments of inertia (a.u.)
20301 ------------------
20302           0.000000000000           0.000000000000           0.000000000000
20303           0.000000000000           0.000000000000           0.000000000000
20304           0.000000000000           0.000000000000           0.000000000000
20305
20306     Multipole analysis of the density
20307     ---------------------------------
20308
20309     L   x y z        total         alpha         beta         nuclear
20310     -   - - -        -----         -----         ----         -------
20311     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
20312
20313     1   1 0 0      0.000000      0.000000      0.000000      0.000000
20314     1   0 1 0      0.000000      0.000000      0.000000      0.000000
20315     1   0 0 1      0.000000      0.000000      0.000000      0.000000
20316
20317     2   2 0 0     -3.208135     -1.604067     -1.604067      0.000000
20318     2   1 1 0      0.000000      0.000000      0.000000      0.000000
20319     2   1 0 1      0.000000      0.000000      0.000000      0.000000
20320     2   0 2 0     -3.208129     -1.604064     -1.604064      0.000000
20321     2   0 1 1      0.000000      0.000000      0.000000      0.000000
20322     2   0 0 2     -3.208140     -1.604070     -1.604070      0.000000
20323
20324                                NWChem TDDFT Module
20325                                -------------------
20326
20327
20328            General Information
20329            -------------------
20330           No. of orbitals :    30
20331            Alpha orbitals :    15
20332             Beta orbitals :    15
20333        Alpha frozen cores :     0
20334         Beta frozen cores :     0
20335     Alpha frozen virtuals :     0
20336      Beta frozen virtuals :     0
20337         Spin multiplicity :     1
20338    Number of AO functions :    15
20339        Use of symmetry is : off
20340      Symmetry adaption is : on
20341         Schwarz screening : 0.10D-07
20342
20343              XC Information
20344              --------------
20345                 RevPBE Exchange Functional   1.00
20346     Perdew 1991 LDA Correlation Functional   1.00 local
20347    PerdewBurkeErnz. Correlation Functional   1.00 non-local
20348
20349             TDDFT Information
20350             -----------------
20351          Calculation type : Tamm-Dancoff TDDFT
20352         Wavefunction type : Restricted singlets & triplets
20353          No. of electrons :    10
20354           Alpha electrons :     5
20355            Beta electrons :     5
20356              No. of roots :     1
20357          Max subspacesize :  4200
20358            Max iterations :   100
20359               Target root :     1
20360           Target symmetry : none
20361      Symmetry restriction : off
20362                 Algorithm : Optimal
20363        Davidson threshold : 0.10D-03
20364
20365            Memory Information
20366            ------------------
20367          Available GA space size is          26214175 doubles
20368          Available MA space size is          26213013 doubles
20369          Length of a trial vector is           50
20370          Algorithm : Incore multiple tensor contraction
20371          Estimated peak GA usage is            632525 doubles
20372          Estimated peak MA usage is               600 doubles
20373
20374    1 smallest eigenvalue differences (eV)
20375--------------------------------------------------------
20376  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
20377--------------------------------------------------------
20378    1    1    5    6 b3g      -0.479     0.790    34.530
20379--------------------------------------------------------
20380
20381  Entering Davidson iterations
20382  Restricted singlet excited states
20383
20384  Iter   NTrls   NConv    DeltaV     DeltaE      Time
20385  ----  ------  ------  ---------  ---------  ---------
20386    1      1       0     0.16E-01   0.10+100        0.1
20387    2      2       0     0.12E-01   0.26E-02        0.1
20388    3      3       1     0.28E-05   0.50E-04        0.1
20389  ----  ------  ------  ---------  ---------  ---------
20390  Convergence criterion met
20391
20392  Ground state ag       -128.901575385947 a.u.
20393
20394  ----------------------------------------------------------------------------
20395  Root   1 singlet b3g            1.268960642 a.u.               34.5302 eV
20396  ----------------------------------------------------------------------------
20397     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
20398     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
20399     Transition Moments   YY  0.00000  YZ -0.00109  ZZ  0.00000
20400     Dipole Oscillator Strength                         0.00000
20401
20402     Occ.    3  b1u ---  Virt.    8  b2u   -0.70583
20403     Occ.    5  b2u ---  Virt.    6  b1u    0.70839
20404
20405              Target root =      1
20406          Target symmetry = none
20407      Ground state energy =   -128.901575385947
20408        Excitation energy =      1.268960641783
20409     Excited state energy =   -127.632614744164
20410
20411
20412    1 smallest eigenvalue differences (eV)
20413--------------------------------------------------------
20414  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
20415--------------------------------------------------------
20416    1    1    5    6 b3g      -0.479     0.790    34.530
20417--------------------------------------------------------
20418
20419  Entering Davidson iterations
20420  Restricted triplet excited states
20421
20422  Iter   NTrls   NConv    DeltaV     DeltaE      Time
20423  ----  ------  ------  ---------  ---------  ---------
20424    1      1       0     0.28E-01   0.10+100        0.1
20425    2      2       0     0.48E-02   0.27E-01        0.1
20426    3      3       1     0.63E-04   0.66E-05        0.1
20427  ----  ------  ------  ---------  ---------  ---------
20428  Convergence criterion met
20429
20430  Ground state ag       -128.901575385947 a.u.
20431
20432  ----------------------------------------------------------------------------
20433  Root   1 triplet b3g            1.213956603 a.u.               33.0335 eV
20434  ----------------------------------------------------------------------------
20435     Transition Moments                    Spin forbidden
20436     Oscillator Strength                   Spin forbidden
20437
20438     Occ.    3  b1u ---  Virt.    8  b2u   -0.70698
20439     Occ.    5  b2u ---  Virt.    6  b1u   -0.70723
20440
20441              Target root =      1
20442          Target symmetry = none
20443      Ground state energy =   -128.901575385947
20444        Excitation energy =      1.213956602704
20445     Excited state energy =   -127.687618783243
20446
20447
20448 Task  times  cpu:        1.1s     wall:        1.1s
20449
20450
20451                                NWChem Input Module
20452                                -------------------
20453
20454
20455  pbe96 is a nonlocal functional; adding pw91lda local functional.
20456
20457                                 NWChem DFT Module
20458                                 -----------------
20459
20460
20461
20462
20463 Summary of "ao basis" -> "ao basis" (cartesian)
20464 ------------------------------------------------------------------------------
20465       Tag                 Description            Shells   Functions and Types
20466 ---------------- ------------------------------  ------  ---------------------
20467 Ne                      user specified              6       15   3s2p1d
20468
20469
20470      Symmetry analysis of basis
20471      --------------------------
20472
20473        ag          6
20474        au          0
20475        b1g         1
20476        b1u         2
20477        b2g         1
20478        b2u         2
20479        b3g         1
20480        b3u         2
20481
20482  Caching 1-el integrals
20483
20484            General Information
20485            -------------------
20486          SCF calculation type: DFT
20487          Wavefunction type:  closed shell.
20488          No. of atoms     :     5
20489          No. of electrons :    10
20490           Alpha electrons :     5
20491            Beta electrons :     5
20492          Charge           :     0
20493          Spin multiplicity:     1
20494          Use of symmetry is: off; symmetry adaption is: on
20495          Maximum number of iterations:  30
20496          AO basis - number of functions:    15
20497                     number of shells:     6
20498          Convergence on energy requested: 1.00D-06
20499          Convergence on density requested: 1.00D-05
20500          Convergence on gradient requested: 5.00D-04
20501
20502              XC Information
20503              --------------
20504                          RPBE Exchange Functional  1.000
20505            Perdew 1991 LDA Correlation Functional  1.000 local
20506           PerdewBurkeErnz. Correlation Functional  1.000 non-local
20507
20508             Grid Information
20509             ----------------
20510          Grid used for XC integration:  medium
20511          Radial quadrature: Mura-Knowles
20512          Angular quadrature: Lebedev.
20513          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
20514          ---              ---------- --------- --------- ---------
20515          bq                  0.00        0           0.0         0
20516          Ne                  0.50       49           3.0       434
20517          Grid pruning is: on
20518          Number of quadrature shells:    49
20519          Spatial weights used:  Erf1
20520
20521          Convergence Information
20522          -----------------------
20523          Convergence aids based upon iterative change in
20524          total energy or number of iterations.
20525          Levelshifting, if invoked, occurs when the
20526          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
20527          DIIS, if invoked, will attempt to extrapolate
20528          using up to (NFOCK): 10 stored Fock matrices.
20529
20530                    Damping( 0%)  Levelshifting(0.5)       DIIS
20531                  --------------- ------------------- ---------------
20532          dE  on:    start            ASAP                start
20533          dE off:    2 iters         30 iters            30 iters
20534
20535
20536      Screening Tolerance Information
20537      -------------------------------
20538          Density screening/tol_rho: 1.00D-10
20539          AO Gaussian exp screening on grid/accAOfunc:  14
20540          CD Gaussian exp screening on grid/accCDfunc:  20
20541          XC Gaussian exp screening on grid/accXCfunc:  20
20542          Schwarz screening/accCoul: 1.00D-08
20543
20544
20545      Superposition of Atomic Density Guess
20546      -------------------------------------
20547
20548 Sum of atomic energies:        -128.50462544
20549
20550      Non-variational initial energy
20551      ------------------------------
20552
20553 Total energy =    -128.504625
20554 1-e energy   =    -182.542959
20555 2-e energy   =      54.038334
20556 HOMO         =      -0.852608
20557 LUMO         =       1.078252
20558
20559
20560      Symmetry analysis of molecular orbitals - initial
20561      -------------------------------------------------
20562
20563  Numbering of irreducible representations:
20564
20565     1 ag          2 au          3 b1g         4 b1u         5 b2g
20566     6 b2u         7 b3g         8 b3u
20567
20568  Orbital symmetries:
20569
20570     1 ag          2 ag          3 b1u         4 b3u         5 b2u
20571     6 b1u         7 b3u         8 b2u         9 ag         10 ag
20572    11 b2g        12 b3g        13 b1g        14 ag         15 ag
20573
20574   Time after variat. SCF:     73.9
20575   Time prior to 1st pass:     73.9
20576
20577 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
20578 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
20579 Max. records in memory =      9        Max. recs in file   = *********
20580
20581
20582           Memory utilization after 1st SCF pass:
20583           Heap Space remaining (MW):       13.00            12995161
20584          Stack Space remaining (MW):       13.11            13106992
20585
20586   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
20587 ---------------- ----- ----------------- --------- --------- ---------  ------
20588 d= 0,ls=0.0,diis     1   -128.9228816886 -1.29D+02  6.55D-03  6.22D-02    74.0
20589 d= 0,ls=0.0,diis     2   -128.9231065423 -2.25D-04  4.69D-03  1.16D-02    74.0
20590 d= 0,ls=0.0,diis     3   -128.9234656876 -3.59D-04  2.03D-03  6.46D-03    74.1
20591 d= 0,ls=0.0,diis     4   -128.9239331246 -4.67D-04  7.07D-06  7.50D-08    74.2
20592 d= 0,ls=0.0,diis     5   -128.9239331302 -5.57D-09  3.89D-08  2.64D-12    74.3
20593
20594
20595         Total DFT energy =     -128.923933130201
20596      One electron energy =     -182.360027276078
20597           Coulomb energy =       65.888199029559
20598    Exchange-Corr. energy =      -12.452104883681
20599 Nuclear repulsion energy =        0.000000000000
20600
20601 Numeric. integr. density =        9.999999365811
20602
20603     Total iterative time =      0.4s
20604
20605
20606
20607                  Occupations of the irreducible representations
20608                  ----------------------------------------------
20609
20610                     irrep           alpha         beta
20611                     --------     --------     --------
20612                     ag                2.0          2.0
20613                     au                0.0          0.0
20614                     b1g               0.0          0.0
20615                     b1u               1.0          1.0
20616                     b2g               0.0          0.0
20617                     b2u               1.0          1.0
20618                     b3g               0.0          0.0
20619                     b3u               1.0          1.0
20620
20621
20622                       DFT Final Molecular Orbital Analysis
20623                       ------------------------------------
20624
20625 Vector    1  Occ=2.000000D+00  E=-3.050528D+01  Symmetry=ag
20626              MO Center= -4.5D-20, -2.8D-14,  1.6D-19, r^2= 9.5D-03
20627   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20628  ----- ------------  ---------------      ----- ------------  ---------------
20629     1      0.999341  5 Ne s
20630
20631 Vector    2  Occ=2.000000D+00  E=-1.326457D+00  Symmetry=ag
20632              MO Center=  3.6D-17, -1.2D-10,  1.0D-18, r^2= 2.7D-01
20633   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20634  ----- ------------  ---------------      ----- ------------  ---------------
20635     2      0.569455  5 Ne s                  3      0.518916  5 Ne s
20636     1     -0.259107  5 Ne s
20637
20638 Vector    3  Occ=2.000000D+00  E=-4.787725D-01  Symmetry=b1u
20639              MO Center=  6.7D-17, -2.3D-10, -8.0D-17, r^2= 3.5D-01
20640   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20641  ----- ------------  ---------------      ----- ------------  ---------------
20642     6      0.803140  5 Ne pz                 9      0.332033  5 Ne pz
20643
20644 Vector    4  Occ=2.000000D+00  E=-4.787702D-01  Symmetry=b3u
20645              MO Center= -4.3D-17, -2.2D-26, -1.5D-26, r^2= 3.5D-01
20646   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20647  ----- ------------  ---------------      ----- ------------  ---------------
20648     4      0.803141  5 Ne px                 7      0.332030  5 Ne px
20649
20650 Vector    5  Occ=2.000000D+00  E=-4.787679D-01  Symmetry=b2u
20651              MO Center= -7.8D-27,  1.2D-10, -2.0D-21, r^2= 3.5D-01
20652   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20653  ----- ------------  ---------------      ----- ------------  ---------------
20654     5      0.803143  5 Ne py                 8      0.332028  5 Ne py
20655
20656 Vector    6  Occ=0.000000D+00  E= 7.890523D-01  Symmetry=b1u
20657              MO Center= -3.0D-17, -4.8D-10, -2.3D-16, r^2= 1.1D+00
20658   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20659  ----- ------------  ---------------      ----- ------------  ---------------
20660     9      1.075381  5 Ne pz                 6     -0.788453  5 Ne pz
20661
20662 Vector    7  Occ=0.000000D+00  E= 7.890595D-01  Symmetry=b3u
20663              MO Center=  2.5D-15, -4.8D-10, -2.7D-18, r^2= 1.1D+00
20664   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20665  ----- ------------  ---------------      ----- ------------  ---------------
20666     7      1.075382  5 Ne px                 4     -0.788451  5 Ne px
20667
20668 Vector    8  Occ=0.000000D+00  E= 7.890667D-01  Symmetry=b2u
20669              MO Center=  2.0D-21, -2.7D-12, -1.2D-21, r^2= 1.1D+00
20670   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20671  ----- ------------  ---------------      ----- ------------  ---------------
20672     8      1.075383  5 Ne py                 5     -0.788449  5 Ne py
20673
20674 Vector    9  Occ=0.000000D+00  E= 1.058894D+00  Symmetry=ag
20675              MO Center= -2.5D-15,  2.0D-26,  2.5D-16, r^2= 9.2D-01
20676   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20677  ----- ------------  ---------------      ----- ------------  ---------------
20678     3      2.612471  5 Ne s                  2     -1.479335  5 Ne s
20679    10     -0.540971  5 Ne dxx               13     -0.540972  5 Ne dyy
20680    15     -0.540970  5 Ne dzz
20681
20682 Vector   10  Occ=0.000000D+00  E= 2.596084D+00  Symmetry=ag
20683              MO Center= -1.1D-17, -6.9D-26,  2.3D-17, r^2= 4.1D-01
20684   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20685  ----- ------------  ---------------      ----- ------------  ---------------
20686    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
20687    13     -0.258819  5 Ne dyy
20688
20689 Vector   11  Occ=0.000000D+00  E= 2.596085D+00  Symmetry=b2g
20690              MO Center= -3.7D-17, -3.6D-35,  2.7D-18, r^2= 4.1D-01
20691   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20692  ----- ------------  ---------------      ----- ------------  ---------------
20693    12      1.732051  5 Ne dxz
20694
20695 Vector   12  Occ=0.000000D+00  E= 2.596086D+00  Symmetry=b3g
20696              MO Center= -6.2D-28,  7.1D-10,  1.9D-19, r^2= 4.1D-01
20697   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20698  ----- ------------  ---------------      ----- ------------  ---------------
20699    14      1.732051  5 Ne dyz
20700
20701 Vector   13  Occ=0.000000D+00  E= 2.596088D+00  Symmetry=b1g
20702              MO Center=  1.2D-18,  4.8D-10, -1.6D-26, r^2= 4.1D-01
20703   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20704  ----- ------------  ---------------      ----- ------------  ---------------
20705    11      1.732051  5 Ne dxy
20706
20707 Vector   14  Occ=0.000000D+00  E= 2.596089D+00  Symmetry=ag
20708              MO Center= -2.1D-17,  6.8D-26,  2.4D-17, r^2= 4.1D-01
20709   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20710  ----- ------------  ---------------      ----- ------------  ---------------
20711    13      0.965924  5 Ne dyy               10     -0.707109  5 Ne dxx
20712    15     -0.258819  5 Ne dzz
20713
20714 Vector   15  Occ=0.000000D+00  E= 4.746824D+00  Symmetry=ag
20715              MO Center= -1.9D-17, -2.8D-27,  5.0D-18, r^2= 5.6D-01
20716   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
20717  ----- ------------  ---------------      ----- ------------  ---------------
20718     3      2.661083  5 Ne s                 10     -1.418424  5 Ne dxx
20719    13     -1.418425  5 Ne dyy               15     -1.418424  5 Ne dzz
20720     1     -0.439586  5 Ne s                  2      0.387399  5 Ne s
20721
20722
20723 center of mass
20724 --------------
20725 x =   0.00000000 y =   0.00000000 z =   0.00000000
20726
20727 moments of inertia (a.u.)
20728 ------------------
20729           0.000000000000           0.000000000000           0.000000000000
20730           0.000000000000           0.000000000000           0.000000000000
20731           0.000000000000           0.000000000000           0.000000000000
20732
20733     Multipole analysis of the density
20734     ---------------------------------
20735
20736     L   x y z        total         alpha         beta         nuclear
20737     -   - - -        -----         -----         ----         -------
20738     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
20739
20740     1   1 0 0      0.000000      0.000000      0.000000      0.000000
20741     1   0 1 0      0.000000      0.000000      0.000000      0.000000
20742     1   0 0 1      0.000000      0.000000      0.000000      0.000000
20743
20744     2   2 0 0     -3.208739     -1.604370     -1.604370      0.000000
20745     2   1 1 0      0.000000      0.000000      0.000000      0.000000
20746     2   1 0 1      0.000000      0.000000      0.000000      0.000000
20747     2   0 2 0     -3.208733     -1.604367     -1.604367      0.000000
20748     2   0 1 1      0.000000      0.000000      0.000000      0.000000
20749     2   0 0 2     -3.208745     -1.604373     -1.604373      0.000000
20750
20751                                NWChem TDDFT Module
20752                                -------------------
20753
20754
20755            General Information
20756            -------------------
20757           No. of orbitals :    30
20758            Alpha orbitals :    15
20759             Beta orbitals :    15
20760        Alpha frozen cores :     0
20761         Beta frozen cores :     0
20762     Alpha frozen virtuals :     0
20763      Beta frozen virtuals :     0
20764         Spin multiplicity :     1
20765    Number of AO functions :    15
20766        Use of symmetry is : off
20767      Symmetry adaption is : on
20768         Schwarz screening : 0.10D-07
20769
20770              XC Information
20771              --------------
20772                   RPBE Exchange Functional   1.00
20773     Perdew 1991 LDA Correlation Functional   1.00 local
20774    PerdewBurkeErnz. Correlation Functional   1.00 non-local
20775
20776             TDDFT Information
20777             -----------------
20778          Calculation type : Tamm-Dancoff TDDFT
20779         Wavefunction type : Restricted singlets & triplets
20780          No. of electrons :    10
20781           Alpha electrons :     5
20782            Beta electrons :     5
20783              No. of roots :     1
20784          Max subspacesize :  4200
20785            Max iterations :   100
20786               Target root :     1
20787           Target symmetry : none
20788      Symmetry restriction : off
20789                 Algorithm : Optimal
20790        Davidson threshold : 0.10D-03
20791
20792            Memory Information
20793            ------------------
20794          Available GA space size is          26214175 doubles
20795          Available MA space size is          26213013 doubles
20796          Length of a trial vector is           50
20797          Algorithm : Incore multiple tensor contraction
20798          Estimated peak GA usage is            632525 doubles
20799          Estimated peak MA usage is               600 doubles
20800
20801    1 smallest eigenvalue differences (eV)
20802--------------------------------------------------------
20803  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
20804--------------------------------------------------------
20805    1    1    5    6 b3g      -0.479     0.789    34.499
20806--------------------------------------------------------
20807
20808  Entering Davidson iterations
20809  Restricted singlet excited states
20810
20811  Iter   NTrls   NConv    DeltaV     DeltaE      Time
20812  ----  ------  ------  ---------  ---------  ---------
20813    1      1       0     0.17E-01   0.10+100        0.1
20814    2      2       0     0.12E-01   0.37E-02        0.1
20815    3      3       1     0.11E-04   0.53E-04        0.1
20816  ----  ------  ------  ---------  ---------  ---------
20817  Convergence criterion met
20818
20819  Ground state ag       -128.923933130201 a.u.
20820
20821  ----------------------------------------------------------------------------
20822  Root   1 singlet b3g            1.267829666 a.u.               34.4994 eV
20823  ----------------------------------------------------------------------------
20824     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
20825     Transition Moments   XX -0.00002  XY  0.00000  XZ  0.00000
20826     Transition Moments   YY -0.00002  YZ -0.00077  ZZ -0.00002
20827     Dipole Oscillator Strength                         0.00000
20828
20829     Occ.    3  b1u ---  Virt.    8  b2u   -0.70619
20830     Occ.    5  b2u ---  Virt.    6  b1u    0.70802
20831
20832              Target root =      1
20833          Target symmetry = none
20834      Ground state energy =   -128.923933130201
20835        Excitation energy =      1.267829666361
20836     Excited state energy =   -127.656103463840
20837
20838
20839    1 smallest eigenvalue differences (eV)
20840--------------------------------------------------------
20841  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
20842--------------------------------------------------------
20843    1    1    5    6 b3g      -0.479     0.789    34.499
20844--------------------------------------------------------
20845
20846  Entering Davidson iterations
20847  Restricted triplet excited states
20848
20849  Iter   NTrls   NConv    DeltaV     DeltaE      Time
20850  ----  ------  ------  ---------  ---------  ---------
20851    1      1       0     0.27E-01   0.10+100        0.1
20852    2      2       0     0.45E-02   0.26E-01        0.1
20853    3      3       1     0.64E-04   0.55E-05        0.1
20854  ----  ------  ------  ---------  ---------  ---------
20855  Convergence criterion met
20856
20857  Ground state ag       -128.923933130201 a.u.
20858
20859  ----------------------------------------------------------------------------
20860  Root   1 triplet b3g            1.214892216 a.u.               33.0589 eV
20861  ----------------------------------------------------------------------------
20862     Transition Moments                    Spin forbidden
20863     Oscillator Strength                   Spin forbidden
20864
20865     Occ.    3  b1u ---  Virt.    8  b2u   -0.70698
20866     Occ.    5  b2u ---  Virt.    6  b1u   -0.70723
20867
20868              Target root =      1
20869          Target symmetry = none
20870      Ground state energy =   -128.923933130201
20871        Excitation energy =      1.214892215897
20872     Excited state energy =   -127.709040914303
20873
20874
20875 Task  times  cpu:        1.1s     wall:        1.1s
20876
20877
20878                                NWChem Input Module
20879                                -------------------
20880
20881
20882
20883                                 NWChem DFT Module
20884                                 -----------------
20885
20886
20887
20888
20889 Summary of "ao basis" -> "ao basis" (cartesian)
20890 ------------------------------------------------------------------------------
20891       Tag                 Description            Shells   Functions and Types
20892 ---------------- ------------------------------  ------  ---------------------
20893 Ne                      user specified              6       15   3s2p1d
20894
20895
20896      Symmetry analysis of basis
20897      --------------------------
20898
20899        ag          6
20900        au          0
20901        b1g         1
20902        b1u         2
20903        b2g         1
20904        b2u         2
20905        b3g         1
20906        b3u         2
20907
20908  Caching 1-el integrals
20909
20910            General Information
20911            -------------------
20912          SCF calculation type: DFT
20913          Wavefunction type:  closed shell.
20914          No. of atoms     :     5
20915          No. of electrons :    10
20916           Alpha electrons :     5
20917            Beta electrons :     5
20918          Charge           :     0
20919          Spin multiplicity:     1
20920          Use of symmetry is: off; symmetry adaption is: on
20921          Maximum number of iterations:  30
20922          AO basis - number of functions:    15
20923                     number of shells:     6
20924          Convergence on energy requested: 1.00D-06
20925          Convergence on density requested: 1.00D-05
20926          Convergence on gradient requested: 5.00D-04
20927
20928              XC Information
20929              --------------
20930                        HCTH  Method XC Functional
20931                         HCTH  Exchange Functional  1.000
20932                      HCTH  Correlation Functional  1.000
20933
20934             Grid Information
20935             ----------------
20936          Grid used for XC integration:  medium
20937          Radial quadrature: Mura-Knowles
20938          Angular quadrature: Lebedev.
20939          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
20940          ---              ---------- --------- --------- ---------
20941          bq                  0.00        0           0.0         0
20942          Ne                  0.50       49           3.0       434
20943          Grid pruning is: on
20944          Number of quadrature shells:    49
20945          Spatial weights used:  Erf1
20946
20947          Convergence Information
20948          -----------------------
20949          Convergence aids based upon iterative change in
20950          total energy or number of iterations.
20951          Levelshifting, if invoked, occurs when the
20952          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
20953          DIIS, if invoked, will attempt to extrapolate
20954          using up to (NFOCK): 10 stored Fock matrices.
20955
20956                    Damping( 0%)  Levelshifting(0.5)       DIIS
20957                  --------------- ------------------- ---------------
20958          dE  on:    start            ASAP                start
20959          dE off:    2 iters         30 iters            30 iters
20960
20961
20962      Screening Tolerance Information
20963      -------------------------------
20964          Density screening/tol_rho: 1.00D-10
20965          AO Gaussian exp screening on grid/accAOfunc:  14
20966          CD Gaussian exp screening on grid/accCDfunc:  20
20967          XC Gaussian exp screening on grid/accXCfunc:  20
20968          Schwarz screening/accCoul: 1.00D-08
20969
20970
20971      Superposition of Atomic Density Guess
20972      -------------------------------------
20973
20974 Sum of atomic energies:        -128.50462544
20975
20976      Non-variational initial energy
20977      ------------------------------
20978
20979 Total energy =    -128.504625
20980 1-e energy   =    -182.542959
20981 2-e energy   =      54.038334
20982 HOMO         =      -0.852608
20983 LUMO         =       1.078252
20984
20985
20986      Symmetry analysis of molecular orbitals - initial
20987      -------------------------------------------------
20988
20989  Numbering of irreducible representations:
20990
20991     1 ag          2 au          3 b1g         4 b1u         5 b2g
20992     6 b2u         7 b3g         8 b3u
20993
20994  Orbital symmetries:
20995
20996     1 ag          2 ag          3 b1u         4 b3u         5 b2u
20997     6 b1u         7 b3u         8 b2u         9 ag         10 ag
20998    11 b2g        12 b3g        13 b1g        14 ag         15 ag
20999
21000   Time after variat. SCF:     74.9
21001   Time prior to 1st pass:     74.9
21002
21003 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
21004 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
21005 Max. records in memory =      9        Max. recs in file   = *********
21006
21007
21008           Memory utilization after 1st SCF pass:
21009           Heap Space remaining (MW):       13.00            12995161
21010          Stack Space remaining (MW):       13.11            13106992
21011
21012   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
21013 ---------------- ----- ----------------- --------- --------- ---------  ------
21014 d= 0,ls=0.0,diis     1   -128.9257421895 -1.29D+02  2.59D-03  6.82D-02    75.2
21015 d= 0,ls=0.0,diis     2   -128.9263179447 -5.76D-04  5.31D-04  8.72D-05    75.4
21016 d= 0,ls=0.0,diis     3   -128.9267597648 -4.42D-04  2.43D-04  8.40D-05    75.6
21017 d= 0,ls=0.0,diis     4   -128.9267651812 -5.42D-06  5.06D-05  9.30D-07    75.8
21018 d= 0,ls=0.0,diis     5   -128.9267652577 -7.65D-08  1.65D-05  3.28D-07    76.0
21019 d= 0,ls=0.0,diis     6   -128.9267652841 -2.64D-08  1.22D-07  1.33D-11    76.2
21020
21021
21022         Total DFT energy =     -128.926765284084
21023      One electron energy =     -182.562123827902
21024           Coulomb energy =       66.119374132603
21025    Exchange-Corr. energy =      -12.484015588785
21026 Nuclear repulsion energy =        0.000000000000
21027
21028 Numeric. integr. density =        9.999999387607
21029
21030     Total iterative time =      1.2s
21031
21032
21033
21034                  Occupations of the irreducible representations
21035                  ----------------------------------------------
21036
21037                     irrep           alpha         beta
21038                     --------     --------     --------
21039                     ag                2.0          2.0
21040                     au                0.0          0.0
21041                     b1g               0.0          0.0
21042                     b1u               1.0          1.0
21043                     b2g               0.0          0.0
21044                     b2u               1.0          1.0
21045                     b3g               0.0          0.0
21046                     b3u               1.0          1.0
21047
21048
21049                       DFT Final Molecular Orbital Analysis
21050                       ------------------------------------
21051
21052 Vector    1  Occ=2.000000D+00  E=-3.046372D+01  Symmetry=ag
21053              MO Center=  8.2D-20,  1.0D-13,  3.0D-19, r^2= 9.5D-03
21054   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21055  ----- ------------  ---------------      ----- ------------  ---------------
21056     1      0.999114  5 Ne s
21057
21058 Vector    2  Occ=2.000000D+00  E=-1.340714D+00  Symmetry=ag
21059              MO Center= -3.5D-17, -1.5D-10, -1.9D-17, r^2= 2.7D-01
21060   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21061  ----- ------------  ---------------      ----- ------------  ---------------
21062     2      0.573574  5 Ne s                  3      0.509568  5 Ne s
21063     1     -0.259152  5 Ne s
21064
21065 Vector    3  Occ=2.000000D+00  E=-4.901482D-01  Symmetry=b1u
21066              MO Center= -7.8D-18, -4.0D-10, -3.7D-17, r^2= 3.5D-01
21067   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21068  ----- ------------  ---------------      ----- ------------  ---------------
21069     6      0.807404  5 Ne pz                 9      0.326195  5 Ne pz
21070
21071 Vector    4  Occ=2.000000D+00  E=-4.901459D-01  Symmetry=b3u
21072              MO Center=  4.1D-17, -3.2D-28,  2.8D-27, r^2= 3.5D-01
21073   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21074  ----- ------------  ---------------      ----- ------------  ---------------
21075     4      0.807406  5 Ne px                 7      0.326193  5 Ne px
21076
21077 Vector    5  Occ=2.000000D+00  E=-4.901436D-01  Symmetry=b2u
21078              MO Center= -8.3D-18,  2.8D-10, -4.8D-18, r^2= 3.5D-01
21079   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21080  ----- ------------  ---------------      ----- ------------  ---------------
21081     5      0.807408  5 Ne py                 8      0.326191  5 Ne py
21082
21083 Vector    6  Occ=0.000000D+00  E= 7.934558D-01  Symmetry=b1u
21084              MO Center=  7.2D-18, -8.6D-10,  5.0D-16, r^2= 1.1D+00
21085   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21086  ----- ------------  ---------------      ----- ------------  ---------------
21087     9      1.077167  5 Ne pz                 6     -0.784085  5 Ne pz
21088
21089 Vector    7  Occ=0.000000D+00  E= 7.934631D-01  Symmetry=b3u
21090              MO Center= -6.4D-18, -1.0D-28, -1.3D-29, r^2= 1.1D+00
21091   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21092  ----- ------------  ---------------      ----- ------------  ---------------
21093     7      1.077167  5 Ne px                 4     -0.784083  5 Ne px
21094
21095 Vector    8  Occ=0.000000D+00  E= 7.934703D-01  Symmetry=b2u
21096              MO Center=  1.5D-27,  2.1D-11,  1.4D-22, r^2= 1.1D+00
21097   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21098  ----- ------------  ---------------      ----- ------------  ---------------
21099     8      1.077168  5 Ne py                 5     -0.784082  5 Ne py
21100
21101 Vector    9  Occ=0.000000D+00  E= 1.058331D+00  Symmetry=ag
21102              MO Center= -3.6D-32, -1.8D-09, -4.9D-16, r^2= 9.2D-01
21103   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21104  ----- ------------  ---------------      ----- ------------  ---------------
21105     3      2.609407  5 Ne s                  2     -1.478313  5 Ne s
21106    10     -0.538517  5 Ne dxx               13     -0.538519  5 Ne dyy
21107    15     -0.538516  5 Ne dzz
21108
21109 Vector   10  Occ=0.000000D+00  E= 2.583323D+00  Symmetry=ag
21110              MO Center=  8.8D-21,  1.0D-10,  7.4D-17, r^2= 4.1D-01
21111   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21112  ----- ------------  ---------------      ----- ------------  ---------------
21113    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
21114    13     -0.258819  5 Ne dyy
21115
21116 Vector   11  Occ=0.000000D+00  E= 2.583323D+00  Symmetry=b2g
21117              MO Center=  1.2D-18,  4.1D-27,  1.8D-26, r^2= 4.1D-01
21118   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21119  ----- ------------  ---------------      ----- ------------  ---------------
21120    12      1.732051  5 Ne dxz
21121
21122 Vector   12  Occ=0.000000D+00  E= 2.583325D+00  Symmetry=b3g
21123              MO Center= -6.8D-19,  1.3D-09,  5.2D-18, r^2= 4.1D-01
21124   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21125  ----- ------------  ---------------      ----- ------------  ---------------
21126    14      1.732051  5 Ne dyz
21127
21128 Vector   13  Occ=0.000000D+00  E= 2.583327D+00  Symmetry=b1g
21129              MO Center=  2.6D-18, -5.3D-25, -3.4D-27, r^2= 4.1D-01
21130   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21131  ----- ------------  ---------------      ----- ------------  ---------------
21132    11      1.732051  5 Ne dxy
21133
21134 Vector   14  Occ=0.000000D+00  E= 2.583327D+00  Symmetry=ag
21135              MO Center=  5.6D-18,  1.5D-09,  2.5D-18, r^2= 4.1D-01
21136   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21137  ----- ------------  ---------------      ----- ------------  ---------------
21138    13      0.965924  5 Ne dyy               10     -0.707109  5 Ne dxx
21139    15     -0.258819  5 Ne dzz
21140
21141 Vector   15  Occ=0.000000D+00  E= 4.743494D+00  Symmetry=ag
21142              MO Center= -1.8D-25,  3.9D-12, -3.2D-17, r^2= 5.6D-01
21143   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21144  ----- ------------  ---------------      ----- ------------  ---------------
21145     3      2.665894  5 Ne s                 10     -1.419351  5 Ne dxx
21146    13     -1.419351  5 Ne dyy               15     -1.419350  5 Ne dzz
21147     1     -0.440074  5 Ne s                  2      0.385209  5 Ne s
21148
21149
21150 center of mass
21151 --------------
21152 x =   0.00000000 y =   0.00000000 z =   0.00000000
21153
21154 moments of inertia (a.u.)
21155 ------------------
21156           0.000000000000           0.000000000000           0.000000000000
21157           0.000000000000           0.000000000000           0.000000000000
21158           0.000000000000           0.000000000000           0.000000000000
21159
21160     Multipole analysis of the density
21161     ---------------------------------
21162
21163     L   x y z        total         alpha         beta         nuclear
21164     -   - - -        -----         -----         ----         -------
21165     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
21166
21167     1   1 0 0      0.000000      0.000000      0.000000      0.000000
21168     1   0 1 0      0.000000      0.000000      0.000000      0.000000
21169     1   0 0 1      0.000000      0.000000      0.000000      0.000000
21170
21171     2   2 0 0     -3.172802     -1.586401     -1.586401      0.000000
21172     2   1 1 0      0.000000      0.000000      0.000000      0.000000
21173     2   1 0 1      0.000000      0.000000      0.000000      0.000000
21174     2   0 2 0     -3.172796     -1.586398     -1.586398      0.000000
21175     2   0 1 1      0.000000      0.000000      0.000000      0.000000
21176     2   0 0 2     -3.172807     -1.586404     -1.586404      0.000000
21177
21178                                NWChem TDDFT Module
21179                                -------------------
21180
21181
21182            General Information
21183            -------------------
21184           No. of orbitals :    30
21185            Alpha orbitals :    15
21186             Beta orbitals :    15
21187        Alpha frozen cores :     0
21188         Beta frozen cores :     0
21189     Alpha frozen virtuals :     0
21190      Beta frozen virtuals :     0
21191         Spin multiplicity :     1
21192    Number of AO functions :    15
21193        Use of symmetry is : off
21194      Symmetry adaption is : on
21195         Schwarz screening : 0.10D-07
21196
21197              XC Information
21198              --------------
21199                 HCTH  Method XC Functional
21200                  HCTH  Exchange Functional   1.00
21201               HCTH  Correlation Functional   1.00
21202
21203             TDDFT Information
21204             -----------------
21205          Calculation type : Tamm-Dancoff TDDFT
21206         Wavefunction type : Restricted singlets & triplets
21207          No. of electrons :    10
21208           Alpha electrons :     5
21209            Beta electrons :     5
21210              No. of roots :     1
21211          Max subspacesize :  4200
21212            Max iterations :   100
21213               Target root :     1
21214           Target symmetry : none
21215      Symmetry restriction : off
21216                 Algorithm : Optimal
21217        Davidson threshold : 0.10D-03
21218
21219            Memory Information
21220            ------------------
21221          Available GA space size is          26214175 doubles
21222          Available MA space size is          26213013 doubles
21223          Length of a trial vector is           50
21224          Algorithm : Incore multiple tensor contraction
21225          Estimated peak GA usage is            632525 doubles
21226          Estimated peak MA usage is               600 doubles
21227
21228    1 smallest eigenvalue differences (eV)
21229--------------------------------------------------------
21230  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
21231--------------------------------------------------------
21232    1    1    5    6 b3g      -0.490     0.793    34.929
21233--------------------------------------------------------
21234
21235  Entering Davidson iterations
21236  Restricted singlet excited states
21237
21238  Iter   NTrls   NConv    DeltaV     DeltaE      Time
21239  ----  ------  ------  ---------  ---------  ---------
21240    1      1       0     0.17E-01   0.10+100        0.1
21241    2      2       0     0.12E-01   0.58E-03        0.1
21242    3      3       1     0.11E-04   0.51E-04        0.1
21243  ----  ------  ------  ---------  ---------  ---------
21244  Convergence criterion met
21245
21246  Ground state ag       -128.926765284084 a.u.
21247
21248  ----------------------------------------------------------------------------
21249  Root   1 singlet b3g            1.283608892 a.u.               34.9288 eV
21250  ----------------------------------------------------------------------------
21251     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
21252     Transition Moments   XX -0.00002  XY  0.00000  XZ  0.00000
21253     Transition Moments   YY -0.00002  YZ -0.00527  ZZ -0.00002
21254     Dipole Oscillator Strength                         0.00000
21255
21256     Occ.    3  b1u ---  Virt.    8  b2u   -0.70083
21257     Occ.    5  b2u ---  Virt.    6  b1u    0.71332
21258
21259              Target root =      1
21260          Target symmetry = none
21261      Ground state energy =   -128.926765284084
21262        Excitation energy =      1.283608891529
21263     Excited state energy =   -127.643156392555
21264
21265
21266    1 smallest eigenvalue differences (eV)
21267--------------------------------------------------------
21268  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
21269--------------------------------------------------------
21270    1    1    5    6 b3g      -0.490     0.793    34.929
21271--------------------------------------------------------
21272
21273  Entering Davidson iterations
21274  Restricted triplet excited states
21275
21276  Iter   NTrls   NConv    DeltaV     DeltaE      Time
21277  ----  ------  ------  ---------  ---------  ---------
21278    1      1       0     0.23E-01   0.10+100        0.1
21279    2      2       0     0.35E-02   0.22E-01        0.1
21280    3      3       1     0.57E-04   0.30E-05        0.1
21281  ----  ------  ------  ---------  ---------  ---------
21282  Convergence criterion met
21283
21284  Ground state ag       -128.926765284084 a.u.
21285
21286  ----------------------------------------------------------------------------
21287  Root   1 triplet b3g            1.239162532 a.u.               33.7193 eV
21288  ----------------------------------------------------------------------------
21289     Transition Moments                    Spin forbidden
21290     Oscillator Strength                   Spin forbidden
21291
21292     Occ.    3  b1u ---  Virt.    8  b2u   -0.70695
21293     Occ.    5  b2u ---  Virt.    6  b1u   -0.70726
21294
21295              Target root =      1
21296          Target symmetry = none
21297      Ground state energy =   -128.926765284084
21298        Excitation energy =      1.239162532331
21299     Excited state energy =   -127.687602751753
21300
21301
21302 Task  times  cpu:        2.1s     wall:        2.1s
21303
21304
21305                                NWChem Input Module
21306                                -------------------
21307
21308
21309
21310                                 NWChem DFT Module
21311                                 -----------------
21312
21313
21314
21315
21316 Summary of "ao basis" -> "ao basis" (cartesian)
21317 ------------------------------------------------------------------------------
21318       Tag                 Description            Shells   Functions and Types
21319 ---------------- ------------------------------  ------  ---------------------
21320 Ne                      user specified              6       15   3s2p1d
21321
21322
21323      Symmetry analysis of basis
21324      --------------------------
21325
21326        ag          6
21327        au          0
21328        b1g         1
21329        b1u         2
21330        b2g         1
21331        b2u         2
21332        b3g         1
21333        b3u         2
21334
21335  Caching 1-el integrals
21336
21337            General Information
21338            -------------------
21339          SCF calculation type: DFT
21340          Wavefunction type:  closed shell.
21341          No. of atoms     :     5
21342          No. of electrons :    10
21343           Alpha electrons :     5
21344            Beta electrons :     5
21345          Charge           :     0
21346          Spin multiplicity:     1
21347          Use of symmetry is: off; symmetry adaption is: on
21348          Maximum number of iterations:  30
21349          AO basis - number of functions:    15
21350                     number of shells:     6
21351          Convergence on energy requested: 1.00D-06
21352          Convergence on density requested: 1.00D-05
21353          Convergence on gradient requested: 5.00D-04
21354
21355              XC Information
21356              --------------
21357                     HCTH120  Method XC Functional
21358                      HCTH120  Exchange Functional  1.000
21359                   HCTH120  Correlation Functional  1.000
21360
21361             Grid Information
21362             ----------------
21363          Grid used for XC integration:  medium
21364          Radial quadrature: Mura-Knowles
21365          Angular quadrature: Lebedev.
21366          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
21367          ---              ---------- --------- --------- ---------
21368          bq                  0.00        0           0.0         0
21369          Ne                  0.50       49           3.0       434
21370          Grid pruning is: on
21371          Number of quadrature shells:    49
21372          Spatial weights used:  Erf1
21373
21374          Convergence Information
21375          -----------------------
21376          Convergence aids based upon iterative change in
21377          total energy or number of iterations.
21378          Levelshifting, if invoked, occurs when the
21379          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
21380          DIIS, if invoked, will attempt to extrapolate
21381          using up to (NFOCK): 10 stored Fock matrices.
21382
21383                    Damping( 0%)  Levelshifting(0.5)       DIIS
21384                  --------------- ------------------- ---------------
21385          dE  on:    start            ASAP                start
21386          dE off:    2 iters         30 iters            30 iters
21387
21388
21389      Screening Tolerance Information
21390      -------------------------------
21391          Density screening/tol_rho: 1.00D-10
21392          AO Gaussian exp screening on grid/accAOfunc:  14
21393          CD Gaussian exp screening on grid/accCDfunc:  20
21394          XC Gaussian exp screening on grid/accXCfunc:  20
21395          Schwarz screening/accCoul: 1.00D-08
21396
21397
21398      Superposition of Atomic Density Guess
21399      -------------------------------------
21400
21401 Sum of atomic energies:        -128.50462544
21402
21403      Non-variational initial energy
21404      ------------------------------
21405
21406 Total energy =    -128.504625
21407 1-e energy   =    -182.542959
21408 2-e energy   =      54.038334
21409 HOMO         =      -0.852608
21410 LUMO         =       1.078252
21411
21412
21413      Symmetry analysis of molecular orbitals - initial
21414      -------------------------------------------------
21415
21416  Numbering of irreducible representations:
21417
21418     1 ag          2 au          3 b1g         4 b1u         5 b2g
21419     6 b2u         7 b3g         8 b3u
21420
21421  Orbital symmetries:
21422
21423     1 ag          2 ag          3 b1u         4 b3u         5 b2u
21424     6 b1u         7 b3u         8 b2u         9 ag         10 ag
21425    11 b2g        12 b3g        13 b1g        14 ag         15 ag
21426
21427   Time after variat. SCF:     77.1
21428   Time prior to 1st pass:     77.1
21429
21430 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
21431 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
21432 Max. records in memory =      9        Max. recs in file   = *********
21433
21434
21435           Memory utilization after 1st SCF pass:
21436           Heap Space remaining (MW):       13.00            12995161
21437          Stack Space remaining (MW):       13.11            13106992
21438
21439   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
21440 ---------------- ----- ----------------- --------- --------- ---------  ------
21441 d= 0,ls=0.0,diis     1   -128.9296250383 -1.29D+02  2.92D-03  7.38D-02    77.3
21442 d= 0,ls=0.0,diis     2   -128.9302582604 -6.33D-04  3.40D-04  5.30D-05    77.5
21443 d= 0,ls=0.0,diis     3   -128.9303547446 -9.65D-05  2.13D-04  7.63D-05    77.7
21444 d= 0,ls=0.0,diis     4   -128.9303605693 -5.82D-06  2.59D-05  3.21D-07    77.9
21445 d= 0,ls=0.0,diis     5   -128.9303606034 -3.41D-08  5.42D-06  3.82D-08    78.1
21446
21447
21448         Total DFT energy =     -128.930360603416
21449      One electron energy =     -182.534711892450
21450           Coulomb energy =       66.087760543734
21451    Exchange-Corr. energy =      -12.483409254700
21452 Nuclear repulsion energy =        0.000000000000
21453
21454 Numeric. integr. density =        9.999999384432
21455
21456     Total iterative time =      1.0s
21457
21458
21459
21460                  Occupations of the irreducible representations
21461                  ----------------------------------------------
21462
21463                     irrep           alpha         beta
21464                     --------     --------     --------
21465                     ag                2.0          2.0
21466                     au                0.0          0.0
21467                     b1g               0.0          0.0
21468                     b1u               1.0          1.0
21469                     b2g               0.0          0.0
21470                     b2u               1.0          1.0
21471                     b3g               0.0          0.0
21472                     b3u               1.0          1.0
21473
21474
21475                       DFT Final Molecular Orbital Analysis
21476                       ------------------------------------
21477
21478 Vector    1  Occ=2.000000D+00  E=-3.046608D+01  Symmetry=ag
21479              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.5D-03
21480   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21481  ----- ------------  ---------------      ----- ------------  ---------------
21482     1      0.999055  5 Ne s
21483
21484 Vector    2  Occ=2.000000D+00  E=-1.343038D+00  Symmetry=ag
21485              MO Center= -1.2D-17,  1.0D-09, -1.1D-16, r^2= 2.7D-01
21486   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21487  ----- ------------  ---------------      ----- ------------  ---------------
21488     2      0.573242  5 Ne s                  3      0.511360  5 Ne s
21489     1     -0.259378  5 Ne s
21490
21491 Vector    3  Occ=2.000000D+00  E=-4.945422D-01  Symmetry=b1u
21492              MO Center= -1.2D-17, -5.4D-10,  2.0D-17, r^2= 3.5D-01
21493   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21494  ----- ------------  ---------------      ----- ------------  ---------------
21495     6      0.806792  5 Ne pz                 9      0.327037  5 Ne pz
21496
21497 Vector    4  Occ=2.000000D+00  E=-4.945399D-01  Symmetry=b3u
21498              MO Center=  1.6D-17, -4.7D-28,  2.3D-28, r^2= 3.5D-01
21499   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21500  ----- ------------  ---------------      ----- ------------  ---------------
21501     4      0.806793  5 Ne px                 7      0.327034  5 Ne px
21502
21503 Vector    5  Occ=2.000000D+00  E=-4.945376D-01  Symmetry=b2u
21504              MO Center= -5.1D-26, -1.2D-09,  6.0D-23, r^2= 3.5D-01
21505   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21506  ----- ------------  ---------------      ----- ------------  ---------------
21507     5      0.806795  5 Ne py                 8      0.327032  5 Ne py
21508
21509 Vector    6  Occ=0.000000D+00  E= 7.827079D-01  Symmetry=b1u
21510              MO Center=  1.8D-17, -2.1D-10,  3.4D-15, r^2= 1.1D+00
21511   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21512  ----- ------------  ---------------      ----- ------------  ---------------
21513     9      1.076911  5 Ne pz                 6     -0.784715  5 Ne pz
21514
21515 Vector    7  Occ=0.000000D+00  E= 7.827152D-01  Symmetry=b3u
21516              MO Center= -2.6D-16, -2.1D-10, -1.2D-17, r^2= 1.1D+00
21517   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21518  ----- ------------  ---------------      ----- ------------  ---------------
21519     7      1.076912  5 Ne px                 4     -0.784714  5 Ne px
21520
21521 Vector    8  Occ=0.000000D+00  E= 7.827224D-01  Symmetry=b2u
21522              MO Center=  9.2D-23,  1.9D-10,  2.6D-23, r^2= 1.1D+00
21523   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21524  ----- ------------  ---------------      ----- ------------  ---------------
21525     8      1.076913  5 Ne py                 5     -0.784712  5 Ne py
21526
21527 Vector    9  Occ=0.000000D+00  E= 1.052386D+00  Symmetry=ag
21528              MO Center=  2.3D-16, -1.7D-25, -3.2D-15, r^2= 9.2D-01
21529   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21530  ----- ------------  ---------------      ----- ------------  ---------------
21531     3      2.610031  5 Ne s                  2     -1.478382  5 Ne s
21532    10     -0.538938  5 Ne dxx               13     -0.538939  5 Ne dyy
21533    15     -0.538936  5 Ne dzz
21534
21535 Vector   10  Occ=0.000000D+00  E= 2.581568D+00  Symmetry=ag
21536              MO Center=  2.2D-17, -2.4D-26, -1.7D-17, r^2= 4.1D-01
21537   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21538  ----- ------------  ---------------      ----- ------------  ---------------
21539    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
21540    13     -0.258818  5 Ne dyy
21541
21542 Vector   11  Occ=0.000000D+00  E= 2.581568D+00  Symmetry=b2g
21543              MO Center= -6.2D-18,  6.6D-37,  1.2D-17, r^2= 4.1D-01
21544   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21545  ----- ------------  ---------------      ----- ------------  ---------------
21546    12      1.732051  5 Ne dxz
21547
21548 Vector   12  Occ=0.000000D+00  E= 2.581570D+00  Symmetry=b3g
21549              MO Center=  1.1D-28,  7.5D-10, -8.2D-20, r^2= 4.1D-01
21550   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21551  ----- ------------  ---------------      ----- ------------  ---------------
21552    14      1.732051  5 Ne dyz
21553
21554 Vector   13  Occ=0.000000D+00  E= 2.581572D+00  Symmetry=b1g
21555              MO Center=  9.2D-20,  2.1D-10,  1.9D-27, r^2= 4.1D-01
21556   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21557  ----- ------------  ---------------      ----- ------------  ---------------
21558    11      1.732051  5 Ne dxy
21559
21560 Vector   14  Occ=0.000000D+00  E= 2.581572D+00  Symmetry=ag
21561              MO Center=  3.2D-18,  5.8D-26, -2.0D-17, r^2= 4.1D-01
21562   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21563  ----- ------------  ---------------      ----- ------------  ---------------
21564    13      0.965925  5 Ne dyy               10     -0.707108  5 Ne dxx
21565    15     -0.258820  5 Ne dzz
21566
21567 Vector   15  Occ=0.000000D+00  E= 4.737246D+00  Symmetry=ag
21568              MO Center= -7.0D-19, -1.3D-25, -1.2D-16, r^2= 5.6D-01
21569   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21570  ----- ------------  ---------------      ----- ------------  ---------------
21571     3      2.664942  5 Ne s                 10     -1.419194  5 Ne dxx
21572    13     -1.419195  5 Ne dyy               15     -1.419194  5 Ne dzz
21573     1     -0.440074  5 Ne s                  2      0.385437  5 Ne s
21574
21575
21576 center of mass
21577 --------------
21578 x =   0.00000000 y =   0.00000000 z =   0.00000000
21579
21580 moments of inertia (a.u.)
21581 ------------------
21582           0.000000000000           0.000000000000           0.000000000000
21583           0.000000000000           0.000000000000           0.000000000000
21584           0.000000000000           0.000000000000           0.000000000000
21585
21586     Multipole analysis of the density
21587     ---------------------------------
21588
21589     L   x y z        total         alpha         beta         nuclear
21590     -   - - -        -----         -----         ----         -------
21591     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
21592
21593     1   1 0 0      0.000000      0.000000      0.000000      0.000000
21594     1   0 1 0      0.000000      0.000000      0.000000      0.000000
21595     1   0 0 1      0.000000      0.000000      0.000000      0.000000
21596
21597     2   2 0 0     -3.177799     -1.588899     -1.588899      0.000000
21598     2   1 1 0      0.000000      0.000000      0.000000      0.000000
21599     2   1 0 1      0.000000      0.000000      0.000000      0.000000
21600     2   0 2 0     -3.177793     -1.588897     -1.588897      0.000000
21601     2   0 1 1      0.000000      0.000000      0.000000      0.000000
21602     2   0 0 2     -3.177804     -1.588902     -1.588902      0.000000
21603
21604                                NWChem TDDFT Module
21605                                -------------------
21606
21607
21608            General Information
21609            -------------------
21610           No. of orbitals :    30
21611            Alpha orbitals :    15
21612             Beta orbitals :    15
21613        Alpha frozen cores :     0
21614         Beta frozen cores :     0
21615     Alpha frozen virtuals :     0
21616      Beta frozen virtuals :     0
21617         Spin multiplicity :     1
21618    Number of AO functions :    15
21619        Use of symmetry is : off
21620      Symmetry adaption is : on
21621         Schwarz screening : 0.10D-07
21622
21623              XC Information
21624              --------------
21625              HCTH120  Method XC Functional
21626               HCTH120  Exchange Functional   1.00
21627            HCTH120  Correlation Functional   1.00
21628
21629             TDDFT Information
21630             -----------------
21631          Calculation type : Tamm-Dancoff TDDFT
21632         Wavefunction type : Restricted singlets & triplets
21633          No. of electrons :    10
21634           Alpha electrons :     5
21635            Beta electrons :     5
21636              No. of roots :     1
21637          Max subspacesize :  4200
21638            Max iterations :   100
21639               Target root :     1
21640           Target symmetry : none
21641      Symmetry restriction : off
21642                 Algorithm : Optimal
21643        Davidson threshold : 0.10D-03
21644
21645            Memory Information
21646            ------------------
21647          Available GA space size is          26214175 doubles
21648          Available MA space size is          26213013 doubles
21649          Length of a trial vector is           50
21650          Algorithm : Incore multiple tensor contraction
21651          Estimated peak GA usage is            632525 doubles
21652          Estimated peak MA usage is               600 doubles
21653
21654    1 smallest eigenvalue differences (eV)
21655--------------------------------------------------------
21656  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
21657--------------------------------------------------------
21658    1    1    5    6 b3g      -0.495     0.783    34.756
21659--------------------------------------------------------
21660
21661  Entering Davidson iterations
21662  Restricted singlet excited states
21663
21664  Iter   NTrls   NConv    DeltaV     DeltaE      Time
21665  ----  ------  ------  ---------  ---------  ---------
21666    1      1       0     0.17E-01   0.10+100        0.1
21667    2      2       0     0.12E-01   0.33E-02        0.1
21668    3      3       1     0.80E-06   0.54E-04        0.1
21669  ----  ------  ------  ---------  ---------  ---------
21670  Convergence criterion met
21671
21672  Ground state ag       -128.930360603416 a.u.
21673
21674  ----------------------------------------------------------------------------
21675  Root   1 singlet b3g            1.277255055 a.u.               34.7559 eV
21676  ----------------------------------------------------------------------------
21677     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
21678     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
21679     Transition Moments   YY  0.00000  YZ -0.00086  ZZ  0.00000
21680     Dipole Oscillator Strength                         0.00000
21681
21682     Occ.    3  b1u ---  Virt.    8  b2u   -0.70608
21683     Occ.    5  b2u ---  Virt.    6  b1u    0.70813
21684
21685              Target root =      1
21686          Target symmetry = none
21687      Ground state energy =   -128.930360603416
21688        Excitation energy =      1.277255055466
21689     Excited state energy =   -127.653105547950
21690
21691
21692    1 smallest eigenvalue differences (eV)
21693--------------------------------------------------------
21694  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
21695--------------------------------------------------------
21696    1    1    5    6 b3g      -0.495     0.783    34.756
21697--------------------------------------------------------
21698
21699  Entering Davidson iterations
21700  Restricted triplet excited states
21701
21702  Iter   NTrls   NConv    DeltaV     DeltaE      Time
21703  ----  ------  ------  ---------  ---------  ---------
21704    1      1       0     0.19E-01   0.10+100        0.1
21705    2      2       0     0.36E-02   0.18E-01        0.1
21706    3      3       1     0.61E-04   0.31E-05        0.1
21707  ----  ------  ------  ---------  ---------  ---------
21708  Convergence criterion met
21709
21710  Ground state ag       -128.930360603416 a.u.
21711
21712  ----------------------------------------------------------------------------
21713  Root   1 triplet b3g            1.241641061 a.u.               33.7868 eV
21714  ----------------------------------------------------------------------------
21715     Transition Moments                    Spin forbidden
21716     Oscillator Strength                   Spin forbidden
21717
21718     Occ.    3  b1u ---  Virt.    8  b2u   -0.70691
21719     Occ.    5  b2u ---  Virt.    6  b1u   -0.70730
21720
21721              Target root =      1
21722          Target symmetry = none
21723      Ground state energy =   -128.930360603416
21724        Excitation energy =      1.241641061063
21725     Excited state energy =   -127.688719542353
21726
21727
21728 Task  times  cpu:        1.9s     wall:        2.0s
21729
21730
21731                                NWChem Input Module
21732                                -------------------
21733
21734
21735
21736                                 NWChem DFT Module
21737                                 -----------------
21738
21739
21740
21741
21742 Summary of "ao basis" -> "ao basis" (cartesian)
21743 ------------------------------------------------------------------------------
21744       Tag                 Description            Shells   Functions and Types
21745 ---------------- ------------------------------  ------  ---------------------
21746 Ne                      user specified              6       15   3s2p1d
21747
21748
21749      Symmetry analysis of basis
21750      --------------------------
21751
21752        ag          6
21753        au          0
21754        b1g         1
21755        b1u         2
21756        b2g         1
21757        b2u         2
21758        b3g         1
21759        b3u         2
21760
21761  Caching 1-el integrals
21762
21763            General Information
21764            -------------------
21765          SCF calculation type: DFT
21766          Wavefunction type:  closed shell.
21767          No. of atoms     :     5
21768          No. of electrons :    10
21769           Alpha electrons :     5
21770            Beta electrons :     5
21771          Charge           :     0
21772          Spin multiplicity:     1
21773          Use of symmetry is: off; symmetry adaption is: on
21774          Maximum number of iterations:  30
21775          AO basis - number of functions:    15
21776                     number of shells:     6
21777          Convergence on energy requested: 1.00D-06
21778          Convergence on density requested: 1.00D-05
21779          Convergence on gradient requested: 5.00D-04
21780
21781              XC Information
21782              --------------
21783                     HCTH147  Method XC Functional
21784                      HCTH147  Exchange Functional  1.000
21785                   HCTH147  Correlation Functional  1.000
21786
21787             Grid Information
21788             ----------------
21789          Grid used for XC integration:  medium
21790          Radial quadrature: Mura-Knowles
21791          Angular quadrature: Lebedev.
21792          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
21793          ---              ---------- --------- --------- ---------
21794          bq                  0.00        0           0.0         0
21795          Ne                  0.50       49           3.0       434
21796          Grid pruning is: on
21797          Number of quadrature shells:    49
21798          Spatial weights used:  Erf1
21799
21800          Convergence Information
21801          -----------------------
21802          Convergence aids based upon iterative change in
21803          total energy or number of iterations.
21804          Levelshifting, if invoked, occurs when the
21805          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
21806          DIIS, if invoked, will attempt to extrapolate
21807          using up to (NFOCK): 10 stored Fock matrices.
21808
21809                    Damping( 0%)  Levelshifting(0.5)       DIIS
21810                  --------------- ------------------- ---------------
21811          dE  on:    start            ASAP                start
21812          dE off:    2 iters         30 iters            30 iters
21813
21814
21815      Screening Tolerance Information
21816      -------------------------------
21817          Density screening/tol_rho: 1.00D-10
21818          AO Gaussian exp screening on grid/accAOfunc:  14
21819          CD Gaussian exp screening on grid/accCDfunc:  20
21820          XC Gaussian exp screening on grid/accXCfunc:  20
21821          Schwarz screening/accCoul: 1.00D-08
21822
21823
21824      Superposition of Atomic Density Guess
21825      -------------------------------------
21826
21827 Sum of atomic energies:        -128.50462544
21828
21829      Non-variational initial energy
21830      ------------------------------
21831
21832 Total energy =    -128.504625
21833 1-e energy   =    -182.542959
21834 2-e energy   =      54.038334
21835 HOMO         =      -0.852608
21836 LUMO         =       1.078252
21837
21838
21839      Symmetry analysis of molecular orbitals - initial
21840      -------------------------------------------------
21841
21842  Numbering of irreducible representations:
21843
21844     1 ag          2 au          3 b1g         4 b1u         5 b2g
21845     6 b2u         7 b3g         8 b3u
21846
21847  Orbital symmetries:
21848
21849     1 ag          2 ag          3 b1u         4 b3u         5 b2u
21850     6 b1u         7 b3u         8 b2u         9 ag         10 ag
21851    11 b2g        12 b3g        13 b1g        14 ag         15 ag
21852
21853   Time after variat. SCF:     79.0
21854   Time prior to 1st pass:     79.0
21855
21856 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
21857 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
21858 Max. records in memory =      9        Max. recs in file   = *********
21859
21860
21861           Memory utilization after 1st SCF pass:
21862           Heap Space remaining (MW):       13.00            12995161
21863          Stack Space remaining (MW):       13.11            13106992
21864
21865   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
21866 ---------------- ----- ----------------- --------- --------- ---------  ------
21867 d= 0,ls=0.0,diis     1   -128.9181963174 -1.29D+02  2.87D-03  7.63D-02    79.3
21868 d= 0,ls=0.0,diis     2   -128.9188441113 -6.48D-04  3.15D-04  4.90D-05    79.5
21869 d= 0,ls=0.0,diis     3   -128.9190291214 -1.85D-04  2.03D-04  7.15D-05    79.7
21870 d= 0,ls=0.0,diis     4   -128.9190346375 -5.52D-06  3.20D-05  5.54D-07    79.9
21871 d= 0,ls=0.0,diis     5   -128.9190346965 -5.91D-08  5.60D-06  4.29D-08    80.1
21872
21873
21874         Total DFT energy =     -128.919034696543
21875      One electron energy =     -182.534713214987
21876           Coulomb energy =       66.087555155854
21877    Exchange-Corr. energy =      -12.471876637410
21878 Nuclear repulsion energy =        0.000000000000
21879
21880 Numeric. integr. density =        9.999999384880
21881
21882     Total iterative time =      1.0s
21883
21884
21885
21886                  Occupations of the irreducible representations
21887                  ----------------------------------------------
21888
21889                     irrep           alpha         beta
21890                     --------     --------     --------
21891                     ag                2.0          2.0
21892                     au                0.0          0.0
21893                     b1g               0.0          0.0
21894                     b1u               1.0          1.0
21895                     b2g               0.0          0.0
21896                     b2u               1.0          1.0
21897                     b3g               0.0          0.0
21898                     b3u               1.0          1.0
21899
21900
21901                       DFT Final Molecular Orbital Analysis
21902                       ------------------------------------
21903
21904 Vector    1  Occ=2.000000D+00  E=-3.045817D+01  Symmetry=ag
21905              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.5D-03
21906   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21907  ----- ------------  ---------------      ----- ------------  ---------------
21908     1      0.999022  5 Ne s
21909
21910 Vector    2  Occ=2.000000D+00  E=-1.343097D+00  Symmetry=ag
21911              MO Center= -3.3D-17, -4.5D-10, -2.9D-17, r^2= 2.7D-01
21912   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21913  ----- ------------  ---------------      ----- ------------  ---------------
21914     2      0.572840  5 Ne s                  3      0.511121  5 Ne s
21915     1     -0.259298  5 Ne s
21916
21917 Vector    3  Occ=2.000000D+00  E=-4.945632D-01  Symmetry=b1u
21918              MO Center=  2.1D-17, -7.0D-10,  1.7D-17, r^2= 3.5D-01
21919   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21920  ----- ------------  ---------------      ----- ------------  ---------------
21921     6      0.806880  5 Ne pz                 9      0.326915  5 Ne pz
21922
21923 Vector    4  Occ=2.000000D+00  E=-4.945609D-01  Symmetry=b3u
21924              MO Center= -2.0D-17, -6.9D-10,  1.8D-17, r^2= 3.5D-01
21925   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21926  ----- ------------  ---------------      ----- ------------  ---------------
21927     4      0.806882  5 Ne px                 7      0.326913  5 Ne px
21928
21929 Vector    5  Occ=2.000000D+00  E=-4.945587D-01  Symmetry=b2u
21930              MO Center=  4.3D-21,  4.5D-10,  3.1D-21, r^2= 3.5D-01
21931   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21932  ----- ------------  ---------------      ----- ------------  ---------------
21933     5      0.806883  5 Ne py                 8      0.326911  5 Ne py
21934
21935 Vector    6  Occ=0.000000D+00  E= 7.852251D-01  Symmetry=b1u
21936              MO Center=  1.7D-18, -2.7D-10,  4.1D-16, r^2= 1.1D+00
21937   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21938  ----- ------------  ---------------      ----- ------------  ---------------
21939     9      1.076948  5 Ne pz                 6     -0.784624  5 Ne pz
21940
21941 Vector    7  Occ=0.000000D+00  E= 7.852323D-01  Symmetry=b3u
21942              MO Center= -4.6D-18,  1.6D-25,  7.4D-30, r^2= 1.1D+00
21943   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21944  ----- ------------  ---------------      ----- ------------  ---------------
21945     7      1.076949  5 Ne px                 4     -0.784623  5 Ne px
21946
21947 Vector    8  Occ=0.000000D+00  E= 7.852396D-01  Symmetry=b2u
21948              MO Center= -9.8D-27, -4.9D-13,  2.1D-21, r^2= 1.1D+00
21949   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21950  ----- ------------  ---------------      ----- ------------  ---------------
21951     8      1.076950  5 Ne py                 5     -0.784621  5 Ne py
21952
21953 Vector    9  Occ=0.000000D+00  E= 1.053346D+00  Symmetry=ag
21954              MO Center=  3.2D-17, -1.1D-25, -4.4D-16, r^2= 9.2D-01
21955   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21956  ----- ------------  ---------------      ----- ------------  ---------------
21957     3      2.608877  5 Ne s                  2     -1.478647  5 Ne s
21958    10     -0.538378  5 Ne dxx               13     -0.538379  5 Ne dyy
21959    15     -0.538377  5 Ne dzz
21960
21961 Vector   10  Occ=0.000000D+00  E= 2.579956D+00  Symmetry=ag
21962              MO Center= -1.9D-18, -1.1D-25,  3.6D-17, r^2= 4.1D-01
21963   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21964  ----- ------------  ---------------      ----- ------------  ---------------
21965    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
21966    13     -0.258818  5 Ne dyy
21967
21968 Vector   11  Occ=0.000000D+00  E= 2.579957D+00  Symmetry=b2g
21969              MO Center= -2.3D-17,  5.6D-27, -1.7D-17, r^2= 4.1D-01
21970   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21971  ----- ------------  ---------------      ----- ------------  ---------------
21972    12      1.732051  5 Ne dxz
21973
21974 Vector   12  Occ=0.000000D+00  E= 2.579959D+00  Symmetry=b3g
21975              MO Center=  5.4D-19,  9.7D-10, -8.0D-20, r^2= 4.1D-01
21976   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21977  ----- ------------  ---------------      ----- ------------  ---------------
21978    14      1.732051  5 Ne dyz
21979
21980 Vector   13  Occ=0.000000D+00  E= 2.579960D+00  Symmetry=b1g
21981              MO Center= -4.0D-19,  6.9D-10, -2.9D-19, r^2= 4.1D-01
21982   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21983  ----- ------------  ---------------      ----- ------------  ---------------
21984    11      1.732051  5 Ne dxy
21985
21986 Vector   14  Occ=0.000000D+00  E= 2.579961D+00  Symmetry=ag
21987              MO Center=  2.7D-17,  8.1D-26,  6.0D-18, r^2= 4.1D-01
21988   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21989  ----- ------------  ---------------      ----- ------------  ---------------
21990    13      0.965925  5 Ne dyy               10     -0.707108  5 Ne dxx
21991    15     -0.258820  5 Ne dzz
21992
21993 Vector   15  Occ=0.000000D+00  E= 4.737828D+00  Symmetry=ag
21994              MO Center= -3.2D-20,  1.4D-27, -3.2D-18, r^2= 5.6D-01
21995   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
21996  ----- ------------  ---------------      ----- ------------  ---------------
21997     3      2.666117  5 Ne s                 10     -1.419406  5 Ne dxx
21998    13     -1.419406  5 Ne dyy               15     -1.419405  5 Ne dzz
21999     1     -0.440192  5 Ne s                  2      0.385015  5 Ne s
22000
22001
22002 center of mass
22003 --------------
22004 x =   0.00000000 y =   0.00000000 z =   0.00000000
22005
22006 moments of inertia (a.u.)
22007 ------------------
22008           0.000000000000           0.000000000000           0.000000000000
22009           0.000000000000           0.000000000000           0.000000000000
22010           0.000000000000           0.000000000000           0.000000000000
22011
22012     Multipole analysis of the density
22013     ---------------------------------
22014
22015     L   x y z        total         alpha         beta         nuclear
22016     -   - - -        -----         -----         ----         -------
22017     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
22018
22019     1   1 0 0      0.000000      0.000000      0.000000      0.000000
22020     1   0 1 0      0.000000      0.000000      0.000000      0.000000
22021     1   0 0 1      0.000000      0.000000      0.000000      0.000000
22022
22023     2   2 0 0     -3.177405     -1.588703     -1.588703      0.000000
22024     2   1 1 0      0.000000      0.000000      0.000000      0.000000
22025     2   1 0 1      0.000000      0.000000      0.000000      0.000000
22026     2   0 2 0     -3.177400     -1.588700     -1.588700      0.000000
22027     2   0 1 1      0.000000      0.000000      0.000000      0.000000
22028     2   0 0 2     -3.177411     -1.588706     -1.588706      0.000000
22029
22030                                NWChem TDDFT Module
22031                                -------------------
22032
22033
22034            General Information
22035            -------------------
22036           No. of orbitals :    30
22037            Alpha orbitals :    15
22038             Beta orbitals :    15
22039        Alpha frozen cores :     0
22040         Beta frozen cores :     0
22041     Alpha frozen virtuals :     0
22042      Beta frozen virtuals :     0
22043         Spin multiplicity :     1
22044    Number of AO functions :    15
22045        Use of symmetry is : off
22046      Symmetry adaption is : on
22047         Schwarz screening : 0.10D-07
22048
22049              XC Information
22050              --------------
22051              HCTH147  Method XC Functional
22052               HCTH147  Exchange Functional   1.00
22053            HCTH147  Correlation Functional   1.00
22054
22055             TDDFT Information
22056             -----------------
22057          Calculation type : Tamm-Dancoff TDDFT
22058         Wavefunction type : Restricted singlets & triplets
22059          No. of electrons :    10
22060           Alpha electrons :     5
22061            Beta electrons :     5
22062              No. of roots :     1
22063          Max subspacesize :  4200
22064            Max iterations :   100
22065               Target root :     1
22066           Target symmetry : none
22067      Symmetry restriction : off
22068                 Algorithm : Optimal
22069        Davidson threshold : 0.10D-03
22070
22071            Memory Information
22072            ------------------
22073          Available GA space size is          26214175 doubles
22074          Available MA space size is          26213013 doubles
22075          Length of a trial vector is           50
22076          Algorithm : Incore multiple tensor contraction
22077          Estimated peak GA usage is            632525 doubles
22078          Estimated peak MA usage is               600 doubles
22079
22080    1 smallest eigenvalue differences (eV)
22081--------------------------------------------------------
22082  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
22083--------------------------------------------------------
22084    1    1    5    6 b3g      -0.495     0.785    34.825
22085--------------------------------------------------------
22086
22087  Entering Davidson iterations
22088  Restricted singlet excited states
22089
22090  Iter   NTrls   NConv    DeltaV     DeltaE      Time
22091  ----  ------  ------  ---------  ---------  ---------
22092    1      1       0     0.17E-01   0.10+100        0.1
22093    2      2       0     0.12E-01   0.24E-02        0.1
22094    3      3       1     0.41E-05   0.54E-04        0.1
22095  ----  ------  ------  ---------  ---------  ---------
22096  Convergence criterion met
22097
22098  Ground state ag       -128.919034696543 a.u.
22099
22100  ----------------------------------------------------------------------------
22101  Root   1 singlet b3g            1.279793239 a.u.               34.8250 eV
22102  ----------------------------------------------------------------------------
22103     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
22104     Transition Moments   XX  0.00001  XY  0.00000  XZ  0.00000
22105     Transition Moments   YY  0.00001  YZ -0.00121  ZZ  0.00001
22106     Dipole Oscillator Strength                         0.00000
22107
22108     Occ.    3  b1u ---  Virt.    8  b2u   -0.70568
22109     Occ.    5  b2u ---  Virt.    6  b1u    0.70854
22110
22111              Target root =      1
22112          Target symmetry = none
22113      Ground state energy =   -128.919034696543
22114        Excitation energy =      1.279793239075
22115     Excited state energy =   -127.639241457468
22116
22117
22118    1 smallest eigenvalue differences (eV)
22119--------------------------------------------------------
22120  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
22121--------------------------------------------------------
22122    1    1    5    6 b3g      -0.495     0.785    34.825
22123--------------------------------------------------------
22124
22125  Entering Davidson iterations
22126  Restricted triplet excited states
22127
22128  Iter   NTrls   NConv    DeltaV     DeltaE      Time
22129  ----  ------  ------  ---------  ---------  ---------
22130    1      1       0     0.20E-01   0.10+100        0.1
22131    2      2       0     0.38E-02   0.19E-01        0.1
22132    3      3       1     0.60E-04   0.35E-05        0.1
22133  ----  ------  ------  ---------  ---------  ---------
22134  Convergence criterion met
22135
22136  Ground state ag       -128.919034696543 a.u.
22137
22138  ----------------------------------------------------------------------------
22139  Root   1 triplet b3g            1.240977167 a.u.               33.7687 eV
22140  ----------------------------------------------------------------------------
22141     Transition Moments                    Spin forbidden
22142     Oscillator Strength                   Spin forbidden
22143
22144     Occ.    3  b1u ---  Virt.    8  b2u   -0.70693
22145     Occ.    5  b2u ---  Virt.    6  b1u   -0.70728
22146
22147              Target root =      1
22148          Target symmetry = none
22149      Ground state energy =   -128.919034696543
22150        Excitation energy =      1.240977166986
22151     Excited state energy =   -127.678057529557
22152
22153
22154 Task  times  cpu:        1.9s     wall:        1.9s
22155
22156
22157                                NWChem Input Module
22158                                -------------------
22159
22160
22161
22162                                 NWChem DFT Module
22163                                 -----------------
22164
22165
22166
22167
22168 Summary of "ao basis" -> "ao basis" (cartesian)
22169 ------------------------------------------------------------------------------
22170       Tag                 Description            Shells   Functions and Types
22171 ---------------- ------------------------------  ------  ---------------------
22172 Ne                      user specified              6       15   3s2p1d
22173
22174
22175      Symmetry analysis of basis
22176      --------------------------
22177
22178        ag          6
22179        au          0
22180        b1g         1
22181        b1u         2
22182        b2g         1
22183        b2u         2
22184        b3g         1
22185        b3u         2
22186
22187  Caching 1-el integrals
22188
22189            General Information
22190            -------------------
22191          SCF calculation type: DFT
22192          Wavefunction type:  closed shell.
22193          No. of atoms     :     5
22194          No. of electrons :    10
22195           Alpha electrons :     5
22196            Beta electrons :     5
22197          Charge           :     0
22198          Spin multiplicity:     1
22199          Use of symmetry is: off; symmetry adaption is: on
22200          Maximum number of iterations:  30
22201          AO basis - number of functions:    15
22202                     number of shells:     6
22203          Convergence on energy requested: 1.00D-06
22204          Convergence on density requested: 1.00D-05
22205          Convergence on gradient requested: 5.00D-04
22206
22207              XC Information
22208              --------------
22209                      HCTH407 Method XC Functional
22210                      HCTH407  Exchange Functional  1.000
22211                   HCTH407  Correlation Functional  1.000
22212
22213             Grid Information
22214             ----------------
22215          Grid used for XC integration:  medium
22216          Radial quadrature: Mura-Knowles
22217          Angular quadrature: Lebedev.
22218          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
22219          ---              ---------- --------- --------- ---------
22220          bq                  0.00        0           0.0         0
22221          Ne                  0.50       49           3.0       434
22222          Grid pruning is: on
22223          Number of quadrature shells:    49
22224          Spatial weights used:  Erf1
22225
22226          Convergence Information
22227          -----------------------
22228          Convergence aids based upon iterative change in
22229          total energy or number of iterations.
22230          Levelshifting, if invoked, occurs when the
22231          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
22232          DIIS, if invoked, will attempt to extrapolate
22233          using up to (NFOCK): 10 stored Fock matrices.
22234
22235                    Damping( 0%)  Levelshifting(0.5)       DIIS
22236                  --------------- ------------------- ---------------
22237          dE  on:    start            ASAP                start
22238          dE off:    2 iters         30 iters            30 iters
22239
22240
22241      Screening Tolerance Information
22242      -------------------------------
22243          Density screening/tol_rho: 1.00D-10
22244          AO Gaussian exp screening on grid/accAOfunc:  14
22245          CD Gaussian exp screening on grid/accCDfunc:  20
22246          XC Gaussian exp screening on grid/accXCfunc:  20
22247          Schwarz screening/accCoul: 1.00D-08
22248
22249
22250      Superposition of Atomic Density Guess
22251      -------------------------------------
22252
22253 Sum of atomic energies:        -128.50462544
22254
22255      Non-variational initial energy
22256      ------------------------------
22257
22258 Total energy =    -128.504625
22259 1-e energy   =    -182.542959
22260 2-e energy   =      54.038334
22261 HOMO         =      -0.852608
22262 LUMO         =       1.078252
22263
22264
22265      Symmetry analysis of molecular orbitals - initial
22266      -------------------------------------------------
22267
22268  Numbering of irreducible representations:
22269
22270     1 ag          2 au          3 b1g         4 b1u         5 b2g
22271     6 b2u         7 b3g         8 b3u
22272
22273  Orbital symmetries:
22274
22275     1 ag          2 ag          3 b1u         4 b3u         5 b2u
22276     6 b1u         7 b3u         8 b2u         9 ag         10 ag
22277    11 b2g        12 b3g        13 b1g        14 ag         15 ag
22278
22279   Time after variat. SCF:     81.0
22280   Time prior to 1st pass:     81.0
22281
22282 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
22283 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
22284 Max. records in memory =      9        Max. recs in file   = *********
22285
22286
22287           Memory utilization after 1st SCF pass:
22288           Heap Space remaining (MW):       13.00            12995161
22289          Stack Space remaining (MW):       13.11            13106992
22290
22291   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
22292 ---------------- ----- ----------------- --------- --------- ---------  ------
22293 d= 0,ls=0.0,diis     1   -128.9237013914 -1.29D+02  2.54D-03  8.41D-02    81.2
22294 d= 0,ls=0.0,diis     2   -128.9243850205 -6.84D-04  4.43D-04  6.29D-05    81.4
22295 d= 0,ls=0.0,diis     3   -128.9243342175  5.08D-05  2.23D-04  7.46D-05    81.6
22296 d= 0,ls=0.0,diis     4   -128.9243393924 -5.17D-06  1.70D-05  1.41D-07    81.8
22297 d= 0,ls=0.0,diis     5   -128.9243394076 -1.52D-08  3.75D-06  1.91D-08    82.0
22298
22299
22300         Total DFT energy =     -128.924339407573
22301      One electron energy =     -182.561370174555
22302           Coulomb energy =       66.117893447442
22303    Exchange-Corr. energy =      -12.480862680460
22304 Nuclear repulsion energy =        0.000000000000
22305
22306 Numeric. integr. density =        9.999999387857
22307
22308     Total iterative time =      1.0s
22309
22310
22311
22312                  Occupations of the irreducible representations
22313                  ----------------------------------------------
22314
22315                     irrep           alpha         beta
22316                     --------     --------     --------
22317                     ag                2.0          2.0
22318                     au                0.0          0.0
22319                     b1g               0.0          0.0
22320                     b1u               1.0          1.0
22321                     b2g               0.0          0.0
22322                     b2u               1.0          1.0
22323                     b3g               0.0          0.0
22324                     b3u               1.0          1.0
22325
22326
22327                       DFT Final Molecular Orbital Analysis
22328                       ------------------------------------
22329
22330 Vector    1  Occ=2.000000D+00  E=-3.045312D+01  Symmetry=ag
22331              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.5D-03
22332   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22333  ----- ------------  ---------------      ----- ------------  ---------------
22334     1      0.998926  5 Ne s
22335
22336 Vector    2  Occ=2.000000D+00  E=-1.343658D+00  Symmetry=ag
22337              MO Center= -5.2D-17, -5.2D-10,  9.0D-17, r^2= 2.7D-01
22338   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22339  ----- ------------  ---------------      ----- ------------  ---------------
22340     2      0.573460  5 Ne s                  3      0.509148  5 Ne s
22341     1     -0.259299  5 Ne s
22342
22343 Vector    3  Occ=2.000000D+00  E=-4.966922D-01  Symmetry=b1u
22344              MO Center=  2.1D-33,  1.3D-32, -8.5D-17, r^2= 3.5D-01
22345   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22346  ----- ------------  ---------------      ----- ------------  ---------------
22347     6      0.807461  5 Ne pz                 9      0.326117  5 Ne pz
22348
22349 Vector    4  Occ=2.000000D+00  E=-4.966899D-01  Symmetry=b3u
22350              MO Center=  4.4D-17, -4.6D-10, -5.8D-18, r^2= 3.5D-01
22351   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22352  ----- ------------  ---------------      ----- ------------  ---------------
22353     4      0.807463  5 Ne px                 7      0.326115  5 Ne px
22354
22355 Vector    5  Occ=2.000000D+00  E=-4.966877D-01  Symmetry=b2u
22356              MO Center= -4.5D-23,  4.4D-10, -6.8D-26, r^2= 3.5D-01
22357   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22358  ----- ------------  ---------------      ----- ------------  ---------------
22359     5      0.807464  5 Ne py                 8      0.326113  5 Ne py
22360
22361 Vector    6  Occ=0.000000D+00  E= 7.811138D-01  Symmetry=b1u
22362              MO Center= -2.4D-33, -4.1D-34, -4.5D-18, r^2= 1.1D+00
22363   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22364  ----- ------------  ---------------      ----- ------------  ---------------
22365     9      1.077190  5 Ne pz                 6     -0.784026  5 Ne pz
22366
22367 Vector    7  Occ=0.000000D+00  E= 7.811210D-01  Symmetry=b3u
22368              MO Center= -1.9D-18,  4.2D-26,  5.9D-34, r^2= 1.1D+00
22369   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22370  ----- ------------  ---------------      ----- ------------  ---------------
22371     7      1.077191  5 Ne px                 4     -0.784025  5 Ne px
22372
22373 Vector    8  Occ=0.000000D+00  E= 7.811282D-01  Symmetry=b2u
22374              MO Center=  3.7D-26,  8.2D-11, -1.6D-26, r^2= 1.1D+00
22375   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22376  ----- ------------  ---------------      ----- ------------  ---------------
22377     8      1.077191  5 Ne py                 5     -0.784023  5 Ne py
22378
22379 Vector    9  Occ=0.000000D+00  E= 1.055749D+00  Symmetry=ag
22380              MO Center= -7.0D-18,  3.7D-25, -4.6D-32, r^2= 9.2D-01
22381   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22382  ----- ------------  ---------------      ----- ------------  ---------------
22383     3      2.610033  5 Ne s                  2     -1.478236  5 Ne s
22384    10     -0.538859  5 Ne dxx               13     -0.538860  5 Ne dyy
22385    15     -0.538857  5 Ne dzz
22386
22387 Vector   10  Occ=0.000000D+00  E= 2.579063D+00  Symmetry=ag
22388              MO Center=  9.6D-18, -5.0D-26,  4.3D-28, r^2= 4.1D-01
22389   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22390  ----- ------------  ---------------      ----- ------------  ---------------
22391    15      0.965927  5 Ne dzz               10     -0.707106  5 Ne dxx
22392    13     -0.258818  5 Ne dyy
22393
22394 Vector   11  Occ=0.000000D+00  E= 2.579064D+00  Symmetry=b2g
22395              MO Center= -1.7D-28,  9.9D-40,  5.8D-18, r^2= 4.1D-01
22396   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22397  ----- ------------  ---------------      ----- ------------  ---------------
22398    12      1.732051  5 Ne dxz
22399
22400 Vector   12  Occ=0.000000D+00  E= 2.579066D+00  Symmetry=b3g
22401              MO Center=  5.3D-27, -1.0D-25, -1.5D-32, r^2= 4.1D-01
22402   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22403  ----- ------------  ---------------      ----- ------------  ---------------
22404    14      1.732051  5 Ne dyz
22405
22406 Vector   13  Occ=0.000000D+00  E= 2.579068D+00  Symmetry=b1g
22407              MO Center=  1.8D-21,  4.6D-10,  1.6D-45, r^2= 4.1D-01
22408   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22409  ----- ------------  ---------------      ----- ------------  ---------------
22410    11      1.732051  5 Ne dxy
22411
22412 Vector   14  Occ=0.000000D+00  E= 2.579068D+00  Symmetry=ag
22413              MO Center=  7.1D-18,  3.1D-26, -8.7D-35, r^2= 4.1D-01
22414   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22415  ----- ------------  ---------------      ----- ------------  ---------------
22416    13      0.965925  5 Ne dyy               10     -0.707108  5 Ne dxx
22417    15     -0.258820  5 Ne dzz
22418
22419 Vector   15  Occ=0.000000D+00  E= 4.736881D+00  Symmetry=ag
22420              MO Center= -5.7D-20,  3.1D-26,  3.8D-32, r^2= 5.6D-01
22421   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22422  ----- ------------  ---------------      ----- ------------  ---------------
22423     3      2.665363  5 Ne s                 10     -1.419221  5 Ne dxx
22424    13     -1.419222  5 Ne dyy               15     -1.419221  5 Ne dzz
22425     1     -0.440414  5 Ne s                  2      0.385669  5 Ne s
22426
22427
22428 center of mass
22429 --------------
22430 x =   0.00000000 y =   0.00000000 z =   0.00000000
22431
22432 moments of inertia (a.u.)
22433 ------------------
22434           0.000000000000           0.000000000000           0.000000000000
22435           0.000000000000           0.000000000000           0.000000000000
22436           0.000000000000           0.000000000000           0.000000000000
22437
22438     Multipole analysis of the density
22439     ---------------------------------
22440
22441     L   x y z        total         alpha         beta         nuclear
22442     -   - - -        -----         -----         ----         -------
22443     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
22444
22445     1   1 0 0      0.000000      0.000000      0.000000      0.000000
22446     1   0 1 0      0.000000      0.000000      0.000000      0.000000
22447     1   0 0 1      0.000000      0.000000      0.000000      0.000000
22448
22449     2   2 0 0     -3.172436     -1.586218     -1.586218      0.000000
22450     2   1 1 0      0.000000      0.000000      0.000000      0.000000
22451     2   1 0 1      0.000000      0.000000      0.000000      0.000000
22452     2   0 2 0     -3.172431     -1.586215     -1.586215      0.000000
22453     2   0 1 1      0.000000      0.000000      0.000000      0.000000
22454     2   0 0 2     -3.172442     -1.586221     -1.586221      0.000000
22455
22456                                NWChem TDDFT Module
22457                                -------------------
22458
22459
22460            General Information
22461            -------------------
22462           No. of orbitals :    30
22463            Alpha orbitals :    15
22464             Beta orbitals :    15
22465        Alpha frozen cores :     0
22466         Beta frozen cores :     0
22467     Alpha frozen virtuals :     0
22468      Beta frozen virtuals :     0
22469         Spin multiplicity :     1
22470    Number of AO functions :    15
22471        Use of symmetry is : off
22472      Symmetry adaption is : on
22473         Schwarz screening : 0.10D-07
22474
22475              XC Information
22476              --------------
22477               HCTH407 Method XC Functional
22478               HCTH407  Exchange Functional   1.00
22479            HCTH407  Correlation Functional   1.00
22480
22481             TDDFT Information
22482             -----------------
22483          Calculation type : Tamm-Dancoff TDDFT
22484         Wavefunction type : Restricted singlets & triplets
22485          No. of electrons :    10
22486           Alpha electrons :     5
22487            Beta electrons :     5
22488              No. of roots :     1
22489          Max subspacesize :  4200
22490            Max iterations :   100
22491               Target root :     1
22492           Target symmetry : none
22493      Symmetry restriction : off
22494                 Algorithm : Optimal
22495        Davidson threshold : 0.10D-03
22496
22497            Memory Information
22498            ------------------
22499          Available GA space size is          26214175 doubles
22500          Available MA space size is          26213013 doubles
22501          Length of a trial vector is           50
22502          Algorithm : Incore multiple tensor contraction
22503          Estimated peak GA usage is            632525 doubles
22504          Estimated peak MA usage is               600 doubles
22505
22506    1 smallest eigenvalue differences (eV)
22507--------------------------------------------------------
22508  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
22509--------------------------------------------------------
22510    1    1    5    6 b3g      -0.497     0.781    34.771
22511--------------------------------------------------------
22512
22513  Entering Davidson iterations
22514  Restricted singlet excited states
22515
22516  Iter   NTrls   NConv    DeltaV     DeltaE      Time
22517  ----  ------  ------  ---------  ---------  ---------
22518    1      1       0     0.19E-01   0.10+100        0.1
22519    2      2       0     0.13E-01   0.50E-02        0.1
22520    3      3       1     0.19E-07   0.62E-04        0.1
22521  ----  ------  ------  ---------  ---------  ---------
22522  Convergence criterion met
22523
22524  Ground state ag       -128.924339407573 a.u.
22525
22526  ----------------------------------------------------------------------------
22527  Root   1 singlet b3g            1.277810921 a.u.               34.7710 eV
22528  ----------------------------------------------------------------------------
22529     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
22530     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
22531     Transition Moments   YY  0.00000  YZ -0.00056  ZZ  0.00000
22532     Dipole Oscillator Strength                         0.00000
22533
22534     Occ.    3  b1u ---  Virt.    8  b2u   -0.70644
22535     Occ.    5  b2u ---  Virt.    6  b1u    0.70778
22536
22537              Target root =      1
22538          Target symmetry = none
22539      Ground state energy =   -128.924339407573
22540        Excitation energy =      1.277810921087
22541     Excited state energy =   -127.646528486486
22542
22543
22544    1 smallest eigenvalue differences (eV)
22545--------------------------------------------------------
22546  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
22547--------------------------------------------------------
22548    1    1    5    6 b3g      -0.497     0.781    34.771
22549--------------------------------------------------------
22550
22551  Entering Davidson iterations
22552  Restricted triplet excited states
22553
22554  Iter   NTrls   NConv    DeltaV     DeltaE      Time
22555  ----  ------  ------  ---------  ---------  ---------
22556    1      1       0     0.20E-01   0.10+100        0.1
22557    2      2       0     0.33E-02   0.19E-01        0.1
22558    3      3       1     0.56E-04   0.25E-05        0.1
22559  ----  ------  ------  ---------  ---------  ---------
22560  Convergence criterion met
22561
22562  Ground state ag       -128.924339407573 a.u.
22563
22564  ----------------------------------------------------------------------------
22565  Root   1 triplet b3g            1.238891993 a.u.               33.7120 eV
22566  ----------------------------------------------------------------------------
22567     Transition Moments                    Spin forbidden
22568     Oscillator Strength                   Spin forbidden
22569
22570     Occ.    3  b1u ---  Virt.    8  b2u   -0.70693
22571     Occ.    5  b2u ---  Virt.    6  b1u   -0.70728
22572
22573              Target root =      1
22574          Target symmetry = none
22575      Ground state energy =   -128.924339407573
22576        Excitation energy =      1.238891992726
22577     Excited state energy =   -127.685447414848
22578
22579
22580 Task  times  cpu:        1.9s     wall:        2.0s
22581
22582
22583                                NWChem Input Module
22584                                -------------------
22585
22586
22587
22588                                 NWChem DFT Module
22589                                 -----------------
22590
22591
22592
22593
22594 Summary of "ao basis" -> "ao basis" (cartesian)
22595 ------------------------------------------------------------------------------
22596       Tag                 Description            Shells   Functions and Types
22597 ---------------- ------------------------------  ------  ---------------------
22598 Ne                      user specified              6       15   3s2p1d
22599
22600
22601      Symmetry analysis of basis
22602      --------------------------
22603
22604        ag          6
22605        au          0
22606        b1g         1
22607        b1u         2
22608        b2g         1
22609        b2u         2
22610        b3g         1
22611        b3u         2
22612
22613  Caching 1-el integrals
22614
22615            General Information
22616            -------------------
22617          SCF calculation type: DFT
22618          Wavefunction type:  closed shell.
22619          No. of atoms     :     5
22620          No. of electrons :    10
22621           Alpha electrons :     5
22622            Beta electrons :     5
22623          Charge           :     0
22624          Spin multiplicity:     1
22625          Use of symmetry is: off; symmetry adaption is: on
22626          Maximum number of iterations:  30
22627          AO basis - number of functions:    15
22628                     number of shells:     6
22629          Convergence on energy requested: 1.00D-06
22630          Convergence on density requested: 1.00D-05
22631          Convergence on gradient requested: 5.00D-04
22632
22633              XC Information
22634              --------------
22635                     HCTH407+ Method XC Functional
22636                     HCTH407+  Exchange Functional  1.000
22637                   HCTH407+ Correlation Functional  1.000
22638
22639             Grid Information
22640             ----------------
22641          Grid used for XC integration:  medium
22642          Radial quadrature: Mura-Knowles
22643          Angular quadrature: Lebedev.
22644          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
22645          ---              ---------- --------- --------- ---------
22646          bq                  0.00        0           0.0         0
22647          Ne                  0.50       49           3.0       434
22648          Grid pruning is: on
22649          Number of quadrature shells:    49
22650          Spatial weights used:  Erf1
22651
22652          Convergence Information
22653          -----------------------
22654          Convergence aids based upon iterative change in
22655          total energy or number of iterations.
22656          Levelshifting, if invoked, occurs when the
22657          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
22658          DIIS, if invoked, will attempt to extrapolate
22659          using up to (NFOCK): 10 stored Fock matrices.
22660
22661                    Damping( 0%)  Levelshifting(0.5)       DIIS
22662                  --------------- ------------------- ---------------
22663          dE  on:    start            ASAP                start
22664          dE off:    2 iters         30 iters            30 iters
22665
22666
22667      Screening Tolerance Information
22668      -------------------------------
22669          Density screening/tol_rho: 1.00D-10
22670          AO Gaussian exp screening on grid/accAOfunc:  14
22671          CD Gaussian exp screening on grid/accCDfunc:  20
22672          XC Gaussian exp screening on grid/accXCfunc:  20
22673          Schwarz screening/accCoul: 1.00D-08
22674
22675
22676      Superposition of Atomic Density Guess
22677      -------------------------------------
22678
22679 Sum of atomic energies:        -128.50462544
22680
22681      Non-variational initial energy
22682      ------------------------------
22683
22684 Total energy =    -128.504625
22685 1-e energy   =    -182.542959
22686 2-e energy   =      54.038334
22687 HOMO         =      -0.852608
22688 LUMO         =       1.078252
22689
22690
22691      Symmetry analysis of molecular orbitals - initial
22692      -------------------------------------------------
22693
22694  Numbering of irreducible representations:
22695
22696     1 ag          2 au          3 b1g         4 b1u         5 b2g
22697     6 b2u         7 b3g         8 b3u
22698
22699  Orbital symmetries:
22700
22701     1 ag          2 ag          3 b1u         4 b3u         5 b2u
22702     6 b1u         7 b3u         8 b2u         9 ag         10 ag
22703    11 b2g        12 b3g        13 b1g        14 ag         15 ag
22704
22705   Time after variat. SCF:     82.9
22706   Time prior to 1st pass:     82.9
22707
22708 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
22709 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
22710 Max. records in memory =      9        Max. recs in file   = *********
22711
22712
22713           Memory utilization after 1st SCF pass:
22714           Heap Space remaining (MW):       13.00            12995161
22715          Stack Space remaining (MW):       13.11            13106992
22716
22717   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
22718 ---------------- ----- ----------------- --------- --------- ---------  ------
22719 d= 0,ls=0.0,diis     1   -128.9256314448 -1.29D+02  1.96D-03  7.29D-02    83.1
22720 d= 0,ls=0.0,diis     2   -128.9261998154 -5.68D-04  4.37D-04  5.96D-05    83.3
22721 d= 0,ls=0.0,diis     3   -128.9259557315  2.44D-04  2.29D-04  8.22D-05    83.5
22722 d= 0,ls=0.0,diis     4   -128.9259616087 -5.88D-06  4.40D-06  8.00D-09    83.7
22723 d= 0,ls=0.0,diis     5   -128.9259616098 -1.16D-09  9.08D-07  1.18D-09    83.9
22724
22725
22726         Total DFT energy =     -128.925961609845
22727      One electron energy =     -182.563207660116
22728           Coulomb energy =       66.120649831668
22729    Exchange-Corr. energy =      -12.483403781397
22730 Nuclear repulsion energy =        0.000000000000
22731
22732 Numeric. integr. density =        9.999999386544
22733
22734     Total iterative time =      1.0s
22735
22736
22737
22738                  Occupations of the irreducible representations
22739                  ----------------------------------------------
22740
22741                     irrep           alpha         beta
22742                     --------     --------     --------
22743                     ag                2.0          2.0
22744                     au                0.0          0.0
22745                     b1g               0.0          0.0
22746                     b1u               1.0          1.0
22747                     b2g               0.0          0.0
22748                     b2u               1.0          1.0
22749                     b3g               0.0          0.0
22750                     b3u               1.0          1.0
22751
22752
22753                       DFT Final Molecular Orbital Analysis
22754                       ------------------------------------
22755
22756 Vector    1  Occ=2.000000D+00  E=-3.045394D+01  Symmetry=ag
22757              MO Center=  2.4D-20,  4.6D-15,  2.6D-19, r^2= 9.5D-03
22758   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22759  ----- ------------  ---------------      ----- ------------  ---------------
22760     1      0.999048  5 Ne s
22761
22762 Vector    2  Occ=2.000000D+00  E=-1.344082D+00  Symmetry=ag
22763              MO Center= -3.6D-18, -5.8D-12,  2.3D-17, r^2= 2.7D-01
22764   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22765  ----- ------------  ---------------      ----- ------------  ---------------
22766     2      0.575587  5 Ne s                  3      0.505751  5 Ne s
22767     1     -0.259211  5 Ne s
22768
22769 Vector    3  Occ=2.000000D+00  E=-4.936383D-01  Symmetry=b1u
22770              MO Center= -1.5D-34, -1.4D-34, -2.3D-17, r^2= 3.5D-01
22771   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22772  ----- ------------  ---------------      ----- ------------  ---------------
22773     6      0.807193  5 Ne pz                 9      0.326485  5 Ne pz
22774
22775 Vector    4  Occ=2.000000D+00  E=-4.936361D-01  Symmetry=b3u
22776              MO Center= -1.0D-18, -5.3D-12, -6.0D-18, r^2= 3.5D-01
22777   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22778  ----- ------------  ---------------      ----- ------------  ---------------
22779     4      0.807195  5 Ne px                 7      0.326483  5 Ne px
22780
22781 Vector    5  Occ=2.000000D+00  E=-4.936338D-01  Symmetry=b2u
22782              MO Center= -1.9D-17,  6.3D-12,  3.2D-17, r^2= 3.5D-01
22783   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22784  ----- ------------  ---------------      ----- ------------  ---------------
22785     5      0.807197  5 Ne py                 8      0.326480  5 Ne py
22786
22787 Vector    6  Occ=0.000000D+00  E= 7.833990D-01  Symmetry=b1u
22788              MO Center=  8.2D-35, -4.9D-35,  1.2D-19, r^2= 1.1D+00
22789   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22790  ----- ------------  ---------------      ----- ------------  ---------------
22791     9      1.077079  5 Ne pz                 6     -0.784302  5 Ne pz
22792
22793 Vector    7  Occ=0.000000D+00  E= 7.834062D-01  Symmetry=b3u
22794              MO Center=  3.6D-18,  2.4D-28,  4.8D-34, r^2= 1.1D+00
22795   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22796  ----- ------------  ---------------      ----- ------------  ---------------
22797     7      1.077079  5 Ne px                 4     -0.784300  5 Ne px
22798
22799 Vector    8  Occ=0.000000D+00  E= 7.834133D-01  Symmetry=b2u
22800              MO Center=  1.1D-18,  1.2D-09,  6.8D-18, r^2= 1.1D+00
22801   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22802  ----- ------------  ---------------      ----- ------------  ---------------
22803     8      1.077080  5 Ne py                 5     -0.784299  5 Ne py
22804
22805 Vector    9  Occ=0.000000D+00  E= 1.060106D+00  Symmetry=ag
22806              MO Center= -5.7D-17, -1.2D-09, -2.5D-27, r^2= 9.2D-01
22807   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22808  ----- ------------  ---------------      ----- ------------  ---------------
22809     3      2.611412  5 Ne s                  2     -1.477330  5 Ne s
22810    10     -0.539202  5 Ne dxx               13     -0.539204  5 Ne dyy
22811    15     -0.539201  5 Ne dzz
22812
22813 Vector   10  Occ=0.000000D+00  E= 2.581791D+00  Symmetry=ag
22814              MO Center=  2.3D-17,  4.7D-12, -2.3D-33, r^2= 4.1D-01
22815   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22816  ----- ------------  ---------------      ----- ------------  ---------------
22817    15      0.965927  5 Ne dzz               10     -0.707106  5 Ne dxx
22818    13     -0.258817  5 Ne dyy
22819
22820 Vector   11  Occ=0.000000D+00  E= 2.581791D+00  Symmetry=b2g
22821              MO Center= -5.3D-35, -5.3D-34,  6.0D-18, r^2= 4.1D-01
22822   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22823  ----- ------------  ---------------      ----- ------------  ---------------
22824    12      1.732051  5 Ne dxz
22825
22826 Vector   12  Occ=0.000000D+00  E= 2.581793D+00  Symmetry=b3g
22827              MO Center=  3.3D-35,  1.0D-33, -3.9D-17, r^2= 4.1D-01
22828   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22829  ----- ------------  ---------------      ----- ------------  ---------------
22830    14      1.732051  5 Ne dyz
22831
22832 Vector   13  Occ=0.000000D+00  E= 2.581795D+00  Symmetry=b1g
22833              MO Center=  1.8D-17,  5.3D-12, -1.8D-51, r^2= 4.1D-01
22834   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22835  ----- ------------  ---------------      ----- ------------  ---------------
22836    11      1.732051  5 Ne dxy
22837
22838 Vector   14  Occ=0.000000D+00  E= 2.581795D+00  Symmetry=ag
22839              MO Center=  3.4D-17,  6.6D-11, -6.4D-34, r^2= 4.1D-01
22840   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22841  ----- ------------  ---------------      ----- ------------  ---------------
22842    13      0.965925  5 Ne dyy               10     -0.707108  5 Ne dxx
22843    15     -0.258821  5 Ne dzz
22844
22845 Vector   15  Occ=0.000000D+00  E= 4.741125D+00  Symmetry=ag
22846              MO Center=  1.5D-20, -8.1D-11, -2.0D-33, r^2= 5.6D-01
22847   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
22848  ----- ------------  ---------------      ----- ------------  ---------------
22849     3      2.664659  5 Ne s                 10     -1.419087  5 Ne dxx
22850    13     -1.419088  5 Ne dyy               15     -1.419087  5 Ne dzz
22851     1     -0.440198  5 Ne s                  2      0.385975  5 Ne s
22852
22853
22854 center of mass
22855 --------------
22856 x =   0.00000000 y =   0.00000000 z =   0.00000000
22857
22858 moments of inertia (a.u.)
22859 ------------------
22860           0.000000000000           0.000000000000           0.000000000000
22861           0.000000000000           0.000000000000           0.000000000000
22862           0.000000000000           0.000000000000           0.000000000000
22863
22864     Multipole analysis of the density
22865     ---------------------------------
22866
22867     L   x y z        total         alpha         beta         nuclear
22868     -   - - -        -----         -----         ----         -------
22869     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
22870
22871     1   1 0 0      0.000000      0.000000      0.000000      0.000000
22872     1   0 1 0      0.000000      0.000000      0.000000      0.000000
22873     1   0 0 1      0.000000      0.000000      0.000000      0.000000
22874
22875     2   2 0 0     -3.172711     -1.586355     -1.586355      0.000000
22876     2   1 1 0      0.000000      0.000000      0.000000      0.000000
22877     2   1 0 1      0.000000      0.000000      0.000000      0.000000
22878     2   0 2 0     -3.172705     -1.586353     -1.586353      0.000000
22879     2   0 1 1      0.000000      0.000000      0.000000      0.000000
22880     2   0 0 2     -3.172716     -1.586358     -1.586358      0.000000
22881
22882                                NWChem TDDFT Module
22883                                -------------------
22884
22885
22886            General Information
22887            -------------------
22888           No. of orbitals :    30
22889            Alpha orbitals :    15
22890             Beta orbitals :    15
22891        Alpha frozen cores :     0
22892         Beta frozen cores :     0
22893     Alpha frozen virtuals :     0
22894      Beta frozen virtuals :     0
22895         Spin multiplicity :     1
22896    Number of AO functions :    15
22897        Use of symmetry is : off
22898      Symmetry adaption is : on
22899         Schwarz screening : 0.10D-07
22900
22901              XC Information
22902              --------------
22903              HCTH407+ Method XC Functional
22904              HCTH407+  Exchange Functional   1.00
22905            HCTH407+ Correlation Functional   1.00
22906
22907             TDDFT Information
22908             -----------------
22909          Calculation type : Tamm-Dancoff TDDFT
22910         Wavefunction type : Restricted singlets & triplets
22911          No. of electrons :    10
22912           Alpha electrons :     5
22913            Beta electrons :     5
22914              No. of roots :     1
22915          Max subspacesize :  4200
22916            Max iterations :   100
22917               Target root :     1
22918           Target symmetry : none
22919      Symmetry restriction : off
22920                 Algorithm : Optimal
22921        Davidson threshold : 0.10D-03
22922
22923            Memory Information
22924            ------------------
22925          Available GA space size is          26214175 doubles
22926          Available MA space size is          26213013 doubles
22927          Length of a trial vector is           50
22928          Algorithm : Incore multiple tensor contraction
22929          Estimated peak GA usage is            632525 doubles
22930          Estimated peak MA usage is               600 doubles
22931
22932    1 smallest eigenvalue differences (eV)
22933--------------------------------------------------------
22934  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
22935--------------------------------------------------------
22936    1    1    5    6 b3g      -0.494     0.783    34.750
22937--------------------------------------------------------
22938
22939  Entering Davidson iterations
22940  Restricted singlet excited states
22941
22942  Iter   NTrls   NConv    DeltaV     DeltaE      Time
22943  ----  ------  ------  ---------  ---------  ---------
22944    1      1       0     0.20E-01   0.10+100        0.1
22945    2      2       0     0.14E-01   0.63E-02        0.1
22946    3      3       1     0.25E-05   0.69E-04        0.1
22947  ----  ------  ------  ---------  ---------  ---------
22948  Convergence criterion met
22949
22950  Ground state ag       -128.925961609845 a.u.
22951
22952  ----------------------------------------------------------------------------
22953  Root   1 singlet b3g            1.277042243 a.u.               34.7501 eV
22954  ----------------------------------------------------------------------------
22955     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
22956     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
22957     Transition Moments   YY  0.00000  YZ -0.00044  ZZ  0.00000
22958     Dipole Oscillator Strength                         0.00000
22959
22960     Occ.    3  b1u ---  Virt.    8  b2u   -0.70658
22961     Occ.    5  b2u ---  Virt.    6  b1u    0.70763
22962
22963              Target root =      1
22964          Target symmetry = none
22965      Ground state energy =   -128.925961609845
22966        Excitation energy =      1.277042243091
22967     Excited state energy =   -127.648919366754
22968
22969
22970    1 smallest eigenvalue differences (eV)
22971--------------------------------------------------------
22972  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
22973--------------------------------------------------------
22974    1    1    5    6 b3g      -0.494     0.783    34.750
22975--------------------------------------------------------
22976
22977  Entering Davidson iterations
22978  Restricted triplet excited states
22979
22980  Iter   NTrls   NConv    DeltaV     DeltaE      Time
22981  ----  ------  ------  ---------  ---------  ---------
22982    1      1       0     0.16E-01   0.10+100        0.1
22983    2      2       0     0.28E-02   0.15E-01        0.1
22984    3      3       1     0.53E-04   0.12E-05        0.1
22985  ----  ------  ------  ---------  ---------  ---------
22986  Convergence criterion met
22987
22988  Ground state ag       -128.925961609845 a.u.
22989
22990  ----------------------------------------------------------------------------
22991  Root   1 triplet b3g            1.246413646 a.u.               33.9167 eV
22992  ----------------------------------------------------------------------------
22993     Transition Moments                    Spin forbidden
22994     Oscillator Strength                   Spin forbidden
22995
22996     Occ.    3  b1u ---  Virt.    8  b2u   -0.70688
22997     Occ.    5  b2u ---  Virt.    6  b1u   -0.70733
22998
22999              Target root =      1
23000          Target symmetry = none
23001      Ground state energy =   -128.925961609845
23002        Excitation energy =      1.246413645966
23003     Excited state energy =   -127.679547963879
23004
23005
23006 Task  times  cpu:        1.9s     wall:        1.9s
23007
23008
23009                                NWChem Input Module
23010                                -------------------
23011
23012
23013
23014                                 NWChem DFT Module
23015                                 -----------------
23016
23017
23018
23019
23020 Summary of "ao basis" -> "ao basis" (cartesian)
23021 ------------------------------------------------------------------------------
23022       Tag                 Description            Shells   Functions and Types
23023 ---------------- ------------------------------  ------  ---------------------
23024 Ne                      user specified              6       15   3s2p1d
23025
23026
23027      Symmetry analysis of basis
23028      --------------------------
23029
23030        ag          6
23031        au          0
23032        b1g         1
23033        b1u         2
23034        b2g         1
23035        b2u         2
23036        b3g         1
23037        b3u         2
23038
23039  Caching 1-el integrals
23040
23041            General Information
23042            -------------------
23043          SCF calculation type: DFT
23044          Wavefunction type:  closed shell.
23045          No. of atoms     :     5
23046          No. of electrons :    10
23047           Alpha electrons :     5
23048            Beta electrons :     5
23049          Charge           :     0
23050          Spin multiplicity:     1
23051          Use of symmetry is: off; symmetry adaption is: on
23052          Maximum number of iterations:  30
23053          AO basis - number of functions:    15
23054                     number of shells:     6
23055          Convergence on energy requested: 1.00D-06
23056          Convergence on density requested: 1.00D-05
23057          Convergence on gradient requested: 5.00D-04
23058
23059              XC Information
23060              --------------
23061                     HCTHP1/4 Method XC Functional
23062                     HCTHP1/4  Exchange Functional  1.000
23063                   HCTHP1/4 Correlation Functional  1.000
23064
23065             Grid Information
23066             ----------------
23067          Grid used for XC integration:  medium
23068          Radial quadrature: Mura-Knowles
23069          Angular quadrature: Lebedev.
23070          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
23071          ---              ---------- --------- --------- ---------
23072          bq                  0.00        0           0.0         0
23073          Ne                  0.50       49           3.0       434
23074          Grid pruning is: on
23075          Number of quadrature shells:    49
23076          Spatial weights used:  Erf1
23077
23078          Convergence Information
23079          -----------------------
23080          Convergence aids based upon iterative change in
23081          total energy or number of iterations.
23082          Levelshifting, if invoked, occurs when the
23083          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
23084          DIIS, if invoked, will attempt to extrapolate
23085          using up to (NFOCK): 10 stored Fock matrices.
23086
23087                    Damping( 0%)  Levelshifting(0.5)       DIIS
23088                  --------------- ------------------- ---------------
23089          dE  on:    start            ASAP                start
23090          dE off:    2 iters         30 iters            30 iters
23091
23092
23093      Screening Tolerance Information
23094      -------------------------------
23095          Density screening/tol_rho: 1.00D-10
23096          AO Gaussian exp screening on grid/accAOfunc:  14
23097          CD Gaussian exp screening on grid/accCDfunc:  20
23098          XC Gaussian exp screening on grid/accXCfunc:  20
23099          Schwarz screening/accCoul: 1.00D-08
23100
23101
23102      Superposition of Atomic Density Guess
23103      -------------------------------------
23104
23105 Sum of atomic energies:        -128.50462544
23106
23107      Non-variational initial energy
23108      ------------------------------
23109
23110 Total energy =    -128.504625
23111 1-e energy   =    -182.542959
23112 2-e energy   =      54.038334
23113 HOMO         =      -0.852608
23114 LUMO         =       1.078252
23115
23116
23117      Symmetry analysis of molecular orbitals - initial
23118      -------------------------------------------------
23119
23120  Numbering of irreducible representations:
23121
23122     1 ag          2 au          3 b1g         4 b1u         5 b2g
23123     6 b2u         7 b3g         8 b3u
23124
23125  Orbital symmetries:
23126
23127     1 ag          2 ag          3 b1u         4 b3u         5 b2u
23128     6 b1u         7 b3u         8 b2u         9 ag         10 ag
23129    11 b2g        12 b3g        13 b1g        14 ag         15 ag
23130
23131   Time after variat. SCF:     84.9
23132   Time prior to 1st pass:     84.9
23133
23134 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
23135 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
23136 Max. records in memory =      9        Max. recs in file   = *********
23137
23138
23139           Memory utilization after 1st SCF pass:
23140           Heap Space remaining (MW):       13.00            12995161
23141          Stack Space remaining (MW):       13.11            13106992
23142
23143   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
23144 ---------------- ----- ----------------- --------- --------- ---------  ------
23145 d= 0,ls=0.0,diis     1   -128.9522151236 -1.29D+02  4.77D-03  1.32D-01    85.1
23146 d= 0,ls=0.0,diis     2   -128.9532401635 -1.03D-03  2.95D-03  3.16D-03    85.3
23147 d= 0,ls=0.0,diis     3   -128.9535234420 -2.83D-04  1.61D-03  4.11D-03    85.5
23148 d= 0,ls=0.0,diis     4   -128.9538242971 -3.01D-04  3.49D-05  7.25D-07    85.7
23149 d= 0,ls=0.0,diis     5   -128.9538243751 -7.81D-08  5.28D-06  4.39D-08    85.9
23150
23151
23152         Total DFT energy =     -128.953824375134
23153      One electron energy =     -182.443647620976
23154           Coulomb energy =       65.981076414706
23155    Exchange-Corr. energy =      -12.491253168864
23156 Nuclear repulsion energy =        0.000000000000
23157
23158 Numeric. integr. density =        9.999999377652
23159
23160     Total iterative time =      1.0s
23161
23162
23163
23164                  Occupations of the irreducible representations
23165                  ----------------------------------------------
23166
23167                     irrep           alpha         beta
23168                     --------     --------     --------
23169                     ag                2.0          2.0
23170                     au                0.0          0.0
23171                     b1g               0.0          0.0
23172                     b1u               1.0          1.0
23173                     b2g               0.0          0.0
23174                     b2u               1.0          1.0
23175                     b3g               0.0          0.0
23176                     b3u               1.0          1.0
23177
23178
23179                       DFT Final Molecular Orbital Analysis
23180                       ------------------------------------
23181
23182 Vector    1  Occ=2.000000D+00  E=-3.041589D+01  Symmetry=ag
23183              MO Center= -1.2D-19,  2.1D-13,  2.7D-20, r^2= 9.5D-03
23184   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23185  ----- ------------  ---------------      ----- ------------  ---------------
23186     1      0.998502  5 Ne s
23187
23188 Vector    2  Occ=2.000000D+00  E=-1.360231D+00  Symmetry=ag
23189              MO Center= -4.1D-17, -2.7D-11, -7.2D-19, r^2= 2.7D-01
23190   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23191  ----- ------------  ---------------      ----- ------------  ---------------
23192     2      0.568430  5 Ne s                  3      0.517479  5 Ne s
23193     1     -0.259749  5 Ne s
23194
23195 Vector    3  Occ=2.000000D+00  E=-5.196354D-01  Symmetry=b1u
23196              MO Center= -5.6D-35,  4.1D-34,  4.1D-18, r^2= 3.5D-01
23197   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23198  ----- ------------  ---------------      ----- ------------  ---------------
23199     6      0.805465  5 Ne pz                 9      0.328855  5 Ne pz
23200
23201 Vector    4  Occ=2.000000D+00  E=-5.196331D-01  Symmetry=b3u
23202              MO Center= -1.5D-17, -2.8D-10, -2.2D-17, r^2= 3.5D-01
23203   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23204  ----- ------------  ---------------      ----- ------------  ---------------
23205     4      0.805467  5 Ne px                 7      0.328852  5 Ne px
23206
23207 Vector    5  Occ=2.000000D+00  E=-5.196308D-01  Symmetry=b2u
23208              MO Center=  6.7D-18,  2.4D-11, -5.0D-18, r^2= 3.5D-01
23209   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23210  ----- ------------  ---------------      ----- ------------  ---------------
23211     5      0.805469  5 Ne py                 8      0.328850  5 Ne py
23212
23213 Vector    6  Occ=0.000000D+00  E= 7.524200D-01  Symmetry=b1u
23214              MO Center= -1.1D-17, -6.8D-10,  2.6D-16, r^2= 1.1D+00
23215   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23216  ----- ------------  ---------------      ----- ------------  ---------------
23217     9      1.076358  5 Ne pz                 6     -0.786077  5 Ne pz
23218
23219 Vector    7  Occ=0.000000D+00  E= 7.524273D-01  Symmetry=b3u
23220              MO Center=  2.0D-15, -6.8D-10,  1.9D-17, r^2= 1.1D+00
23221   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23222  ----- ------------  ---------------      ----- ------------  ---------------
23223     7      1.076358  5 Ne px                 4     -0.786075  5 Ne px
23224
23225 Vector    8  Occ=0.000000D+00  E= 7.524345D-01  Symmetry=b2u
23226              MO Center= -2.4D-21,  1.0D-11,  5.3D-21, r^2= 1.1D+00
23227   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23228  ----- ------------  ---------------      ----- ------------  ---------------
23229     8      1.076359  5 Ne py                 5     -0.786073  5 Ne py
23230
23231 Vector    9  Occ=0.000000D+00  E= 1.019783D+00  Symmetry=ag
23232              MO Center= -1.9D-15, -1.3D-09, -2.7D-16, r^2= 9.2D-01
23233   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23234  ----- ------------  ---------------      ----- ------------  ---------------
23235     3      2.614037  5 Ne s                  2     -1.479317  5 Ne s
23236    10     -0.541927  5 Ne dxx               13     -0.541928  5 Ne dyy
23237    15     -0.541926  5 Ne dzz
23238
23239 Vector   10  Occ=0.000000D+00  E= 2.558318D+00  Symmetry=ag
23240              MO Center=  2.5D-19,  8.6D-11, -6.4D-18, r^2= 4.1D-01
23241   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23242  ----- ------------  ---------------      ----- ------------  ---------------
23243    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
23244    13     -0.258819  5 Ne dyy
23245
23246 Vector   11  Occ=0.000000D+00  E= 2.558318D+00  Symmetry=b2g
23247              MO Center=  1.1D-17,  1.3D-26,  3.4D-18, r^2= 4.1D-01
23248   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23249  ----- ------------  ---------------      ----- ------------  ---------------
23250    12      1.732051  5 Ne dxz
23251
23252 Vector   12  Occ=0.000000D+00  E= 2.558320D+00  Symmetry=b3g
23253              MO Center=  3.6D-20,  6.8D-10,  4.6D-18, r^2= 4.1D-01
23254   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23255  ----- ------------  ---------------      ----- ------------  ---------------
23256    14      1.732051  5 Ne dyz
23257
23258 Vector   13  Occ=0.000000D+00  E= 2.558322D+00  Symmetry=b1g
23259              MO Center= -6.7D-18,  9.7D-10, -4.0D-20, r^2= 4.1D-01
23260   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23261  ----- ------------  ---------------      ----- ------------  ---------------
23262    11      1.732051  5 Ne dxy
23263
23264 Vector   14  Occ=0.000000D+00  E= 2.558322D+00  Symmetry=ag
23265              MO Center=  2.9D-17,  1.2D-09,  1.1D-17, r^2= 4.1D-01
23266   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23267  ----- ------------  ---------------      ----- ------------  ---------------
23268    13      0.965924  5 Ne dyy               10     -0.707109  5 Ne dxx
23269    15     -0.258819  5 Ne dzz
23270
23271 Vector   15  Occ=0.000000D+00  E= 4.718133D+00  Symmetry=ag
23272              MO Center= -6.0D-17,  2.5D-12, -2.0D-18, r^2= 5.6D-01
23273   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23274  ----- ------------  ---------------      ----- ------------  ---------------
23275     3      2.659833  5 Ne s                 10     -1.418059  5 Ne dxx
23276    13     -1.418060  5 Ne dyy               15     -1.418059  5 Ne dzz
23277     1     -0.441107  5 Ne s                  2      0.388938  5 Ne s
23278
23279
23280 center of mass
23281 --------------
23282 x =   0.00000000 y =   0.00000000 z =   0.00000000
23283
23284 moments of inertia (a.u.)
23285 ------------------
23286           0.000000000000           0.000000000000           0.000000000000
23287           0.000000000000           0.000000000000           0.000000000000
23288           0.000000000000           0.000000000000           0.000000000000
23289
23290     Multipole analysis of the density
23291     ---------------------------------
23292
23293     L   x y z        total         alpha         beta         nuclear
23294     -   - - -        -----         -----         ----         -------
23295     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
23296
23297     1   1 0 0      0.000000      0.000000      0.000000      0.000000
23298     1   0 1 0      0.000000      0.000000      0.000000      0.000000
23299     1   0 0 1      0.000000      0.000000      0.000000      0.000000
23300
23301     2   2 0 0     -3.191755     -1.595878     -1.595878      0.000000
23302     2   1 1 0      0.000000      0.000000      0.000000      0.000000
23303     2   1 0 1      0.000000      0.000000      0.000000      0.000000
23304     2   0 2 0     -3.191749     -1.595875     -1.595875      0.000000
23305     2   0 1 1      0.000000      0.000000      0.000000      0.000000
23306     2   0 0 2     -3.191761     -1.595880     -1.595880      0.000000
23307
23308                                NWChem TDDFT Module
23309                                -------------------
23310
23311
23312            General Information
23313            -------------------
23314           No. of orbitals :    30
23315            Alpha orbitals :    15
23316             Beta orbitals :    15
23317        Alpha frozen cores :     0
23318         Beta frozen cores :     0
23319     Alpha frozen virtuals :     0
23320      Beta frozen virtuals :     0
23321         Spin multiplicity :     1
23322    Number of AO functions :    15
23323        Use of symmetry is : off
23324      Symmetry adaption is : on
23325         Schwarz screening : 0.10D-07
23326
23327              XC Information
23328              --------------
23329              HCTHP1/4 Method XC Functional
23330              HCTHP1/4  Exchange Functional   1.00
23331            HCTHP1/4 Correlation Functional   1.00
23332
23333             TDDFT Information
23334             -----------------
23335          Calculation type : Tamm-Dancoff TDDFT
23336         Wavefunction type : Restricted singlets & triplets
23337          No. of electrons :    10
23338           Alpha electrons :     5
23339            Beta electrons :     5
23340              No. of roots :     1
23341          Max subspacesize :  4200
23342            Max iterations :   100
23343               Target root :     1
23344           Target symmetry : none
23345      Symmetry restriction : off
23346                 Algorithm : Optimal
23347        Davidson threshold : 0.10D-03
23348
23349            Memory Information
23350            ------------------
23351          Available GA space size is          26214175 doubles
23352          Available MA space size is          26213013 doubles
23353          Length of a trial vector is           50
23354          Algorithm : Incore multiple tensor contraction
23355          Estimated peak GA usage is            632525 doubles
23356          Estimated peak MA usage is               600 doubles
23357
23358    1 smallest eigenvalue differences (eV)
23359--------------------------------------------------------
23360  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
23361--------------------------------------------------------
23362    1    1    5    6 b3g      -0.520     0.752    34.614
23363--------------------------------------------------------
23364
23365  Entering Davidson iterations
23366  Restricted singlet excited states
23367
23368  Iter   NTrls   NConv    DeltaV     DeltaE      Time
23369  ----  ------  ------  ---------  ---------  ---------
23370    1      1       0     0.18E-01   0.10+100        0.1
23371    2      2       0     0.12E-01   0.56E-02        0.1
23372    3      3       1     0.65E-05   0.54E-04        0.1
23373  ----  ------  ------  ---------  ---------  ---------
23374  Convergence criterion met
23375
23376  Ground state ag       -128.953824375134 a.u.
23377
23378  ----------------------------------------------------------------------------
23379  Root   1 singlet b3g            1.272060323 a.u.               34.6145 eV
23380  ----------------------------------------------------------------------------
23381     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
23382     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
23383     Transition Moments   YY  0.00000  YZ -0.00050  ZZ  0.00000
23384     Dipole Oscillator Strength                         0.00000
23385
23386     Occ.    3  b1u ---  Virt.    8  b2u   -0.70651
23387     Occ.    5  b2u ---  Virt.    6  b1u    0.70771
23388
23389              Target root =      1
23390          Target symmetry = none
23391      Ground state energy =   -128.953824375134
23392        Excitation energy =      1.272060322944
23393     Excited state energy =   -127.681764052190
23394
23395
23396    1 smallest eigenvalue differences (eV)
23397--------------------------------------------------------
23398  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
23399--------------------------------------------------------
23400    1    1    5    6 b3g      -0.520     0.752    34.614
23401--------------------------------------------------------
23402
23403  Entering Davidson iterations
23404  Restricted triplet excited states
23405
23406  Iter   NTrls   NConv    DeltaV     DeltaE      Time
23407  ----  ------  ------  ---------  ---------  ---------
23408    1      1       0     0.25E-01   0.10+100        0.1
23409    2      2       0     0.36E-02   0.25E-01        0.1
23410    3      3       1     0.58E-04   0.31E-05        0.1
23411  ----  ------  ------  ---------  ---------  ---------
23412  Convergence criterion met
23413
23414  Ground state ag       -128.953824375134 a.u.
23415
23416  ----------------------------------------------------------------------------
23417  Root   1 triplet b3g            1.222886984 a.u.               33.2765 eV
23418  ----------------------------------------------------------------------------
23419     Transition Moments                    Spin forbidden
23420     Oscillator Strength                   Spin forbidden
23421
23422     Occ.    3  b1u ---  Virt.    8  b2u   -0.70697
23423     Occ.    5  b2u ---  Virt.    6  b1u   -0.70724
23424
23425              Target root =      1
23426          Target symmetry = none
23427      Ground state energy =   -128.953824375134
23428        Excitation energy =      1.222886983901
23429     Excited state energy =   -127.730937391233
23430
23431
23432 Task  times  cpu:        1.9s     wall:        2.0s
23433
23434
23435                                NWChem Input Module
23436                                -------------------
23437
23438
23439
23440                                 NWChem DFT Module
23441                                 -----------------
23442
23443
23444
23445
23446 Summary of "ao basis" -> "ao basis" (cartesian)
23447 ------------------------------------------------------------------------------
23448       Tag                 Description            Shells   Functions and Types
23449 ---------------- ------------------------------  ------  ---------------------
23450 Ne                      user specified              6       15   3s2p1d
23451
23452
23453      Symmetry analysis of basis
23454      --------------------------
23455
23456        ag          6
23457        au          0
23458        b1g         1
23459        b1u         2
23460        b2g         1
23461        b2u         2
23462        b3g         1
23463        b3u         2
23464
23465  Caching 1-el integrals
23466
23467            General Information
23468            -------------------
23469          SCF calculation type: DFT
23470          Wavefunction type:  closed shell.
23471          No. of atoms     :     5
23472          No. of electrons :    10
23473           Alpha electrons :     5
23474            Beta electrons :     5
23475          Charge           :     0
23476          Spin multiplicity:     1
23477          Use of symmetry is: off; symmetry adaption is: on
23478          Maximum number of iterations:  30
23479          AO basis - number of functions:    15
23480                     number of shells:     6
23481          Convergence on energy requested: 1.00D-06
23482          Convergence on density requested: 1.00D-05
23483          Convergence on gradient requested: 5.00D-04
23484
23485              XC Information
23486              --------------
23487                        Slater Exchange Functional  1.000 local
23488                           KT1 gradient correction  1.000 non-local
23489            Perdew 1991 LDA Correlation Functional  1.000 local
23490
23491             Grid Information
23492             ----------------
23493          Grid used for XC integration:  medium
23494          Radial quadrature: Mura-Knowles
23495          Angular quadrature: Lebedev.
23496          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
23497          ---              ---------- --------- --------- ---------
23498          bq                  0.00        0           0.0         0
23499          Ne                  0.50       49           3.0       434
23500          Grid pruning is: on
23501          Number of quadrature shells:    49
23502          Spatial weights used:  Erf1
23503
23504          Convergence Information
23505          -----------------------
23506          Convergence aids based upon iterative change in
23507          total energy or number of iterations.
23508          Levelshifting, if invoked, occurs when the
23509          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
23510          DIIS, if invoked, will attempt to extrapolate
23511          using up to (NFOCK): 10 stored Fock matrices.
23512
23513                    Damping( 0%)  Levelshifting(0.5)       DIIS
23514                  --------------- ------------------- ---------------
23515          dE  on:    start            ASAP                start
23516          dE off:    2 iters         30 iters            30 iters
23517
23518
23519      Screening Tolerance Information
23520      -------------------------------
23521          Density screening/tol_rho: 1.00D-10
23522          AO Gaussian exp screening on grid/accAOfunc:  14
23523          CD Gaussian exp screening on grid/accCDfunc:  20
23524          XC Gaussian exp screening on grid/accXCfunc:  20
23525          Schwarz screening/accCoul: 1.00D-08
23526
23527
23528      Superposition of Atomic Density Guess
23529      -------------------------------------
23530
23531 Sum of atomic energies:        -128.50462544
23532
23533      Non-variational initial energy
23534      ------------------------------
23535
23536 Total energy =    -128.504625
23537 1-e energy   =    -182.542959
23538 2-e energy   =      54.038334
23539 HOMO         =      -0.852608
23540 LUMO         =       1.078252
23541
23542
23543      Symmetry analysis of molecular orbitals - initial
23544      -------------------------------------------------
23545
23546  Numbering of irreducible representations:
23547
23548     1 ag          2 au          3 b1g         4 b1u         5 b2g
23549     6 b2u         7 b3g         8 b3u
23550
23551  Orbital symmetries:
23552
23553     1 ag          2 ag          3 b1u         4 b3u         5 b2u
23554     6 b1u         7 b3u         8 b2u         9 ag         10 ag
23555    11 b2g        12 b3g        13 b1g        14 ag         15 ag
23556
23557   Time after variat. SCF:     86.8
23558   Time prior to 1st pass:     86.8
23559
23560 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
23561 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
23562 Max. records in memory =      9        Max. recs in file   = *********
23563
23564
23565           Memory utilization after 1st SCF pass:
23566           Heap Space remaining (MW):       13.00            12995161
23567          Stack Space remaining (MW):       13.11            13106992
23568
23569   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
23570 ---------------- ----- ----------------- --------- --------- ---------  ------
23571 d= 0,ls=0.0,diis     1   -129.9280298119 -1.30D+02  7.10D-03  4.04D-02    86.9
23572 d= 0,ls=0.0,diis     2   -129.9291685158 -1.14D-03  2.27D-03  1.63D-03    86.9
23573 d= 0,ls=0.0,diis     3   -129.9291182157  5.03D-05  1.24D-03  2.34D-03    87.0
23574 d= 0,ls=0.0,diis     4   -129.9292886132 -1.70D-04  5.85D-06  5.71D-08    87.1
23575 d= 0,ls=0.0,diis     5   -129.9292886172 -4.01D-09  2.48D-08  1.00D-12    87.1
23576
23577
23578         Total DFT energy =     -129.929288617169
23579      One electron energy =     -182.473205699250
23580           Coulomb energy =       66.028537767135
23581    Exchange-Corr. energy =      -13.484620685053
23582 Nuclear repulsion energy =        0.000000000000
23583
23584 Numeric. integr. density =        9.999999367048
23585
23586     Total iterative time =      0.3s
23587
23588
23589
23590                  Occupations of the irreducible representations
23591                  ----------------------------------------------
23592
23593                     irrep           alpha         beta
23594                     --------     --------     --------
23595                     ag                2.0          2.0
23596                     au                0.0          0.0
23597                     b1g               0.0          0.0
23598                     b1u               1.0          1.0
23599                     b2g               0.0          0.0
23600                     b2u               1.0          1.0
23601                     b3g               0.0          0.0
23602                     b3u               1.0          1.0
23603
23604
23605                       DFT Final Molecular Orbital Analysis
23606                       ------------------------------------
23607
23608 Vector    1  Occ=2.000000D+00  E=-3.083016D+01  Symmetry=ag
23609              MO Center= -2.8D-20, -2.2D-12,  9.0D-20, r^2= 9.4D-03
23610   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23611  ----- ------------  ---------------      ----- ------------  ---------------
23612     1      1.001432  5 Ne s
23613
23614 Vector    2  Occ=2.000000D+00  E=-1.350749D+00  Symmetry=ag
23615              MO Center= -3.4D-17,  1.0D-09,  6.3D-17, r^2= 2.7D-01
23616   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23617  ----- ------------  ---------------      ----- ------------  ---------------
23618     2      0.580224  5 Ne s                  3      0.521703  5 Ne s
23619     1     -0.259299  5 Ne s
23620
23621 Vector    3  Occ=2.000000D+00  E=-4.803214D-01  Symmetry=b1u
23622              MO Center=  4.1D-18, -5.2D-10,  5.7D-18, r^2= 3.5D-01
23623   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23624  ----- ------------  ---------------      ----- ------------  ---------------
23625     6      0.803371  5 Ne pz                 9      0.331717  5 Ne pz
23626
23627 Vector    4  Occ=2.000000D+00  E=-4.803192D-01  Symmetry=b3u
23628              MO Center=  3.7D-17, -8.9D-29,  9.6D-28, r^2= 3.5D-01
23629   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23630  ----- ------------  ---------------      ----- ------------  ---------------
23631     4      0.803373  5 Ne px                 7      0.331715  5 Ne px
23632
23633 Vector    5  Occ=2.000000D+00  E=-4.803170D-01  Symmetry=b2u
23634              MO Center= -5.2D-26, -1.2D-09,  1.8D-21, r^2= 3.5D-01
23635   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23636  ----- ------------  ---------------      ----- ------------  ---------------
23637     5      0.803375  5 Ne py                 8      0.331712  5 Ne py
23638
23639 Vector    6  Occ=0.000000D+00  E= 7.814333D-01  Symmetry=b1u
23640              MO Center= -1.2D-17, -1.9D-10, -7.4D-16, r^2= 1.1D+00
23641   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23642  ----- ------------  ---------------      ----- ------------  ---------------
23643     9      1.075479  5 Ne pz                 6     -0.788217  5 Ne pz
23644
23645 Vector    7  Occ=0.000000D+00  E= 7.814405D-01  Symmetry=b3u
23646              MO Center=  3.6D-15, -1.9D-10, -8.3D-18, r^2= 1.1D+00
23647   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23648  ----- ------------  ---------------      ----- ------------  ---------------
23649     7      1.075480  5 Ne px                 4     -0.788215  5 Ne px
23650
23651 Vector    8  Occ=0.000000D+00  E= 7.814477D-01  Symmetry=b2u
23652              MO Center=  3.1D-23,  1.8D-10, -2.2D-23, r^2= 1.1D+00
23653   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23654  ----- ------------  ---------------      ----- ------------  ---------------
23655     8      1.075480  5 Ne py                 5     -0.788213  5 Ne py
23656
23657 Vector    9  Occ=0.000000D+00  E= 1.038530D+00  Symmetry=ag
23658              MO Center= -3.6D-15,  1.1D-24,  6.3D-16, r^2= 9.2D-01
23659   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23660  ----- ------------  ---------------      ----- ------------  ---------------
23661     3      2.612104  5 Ne s                  2     -1.476606  5 Ne s
23662    10     -0.539225  5 Ne dxx               13     -0.539227  5 Ne dyy
23663    15     -0.539224  5 Ne dzz
23664
23665 Vector   10  Occ=0.000000D+00  E= 2.606015D+00  Symmetry=ag
23666              MO Center=  1.8D-17,  4.0D-26,  1.2D-17, r^2= 4.1D-01
23667   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23668  ----- ------------  ---------------      ----- ------------  ---------------
23669    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
23670    13     -0.258818  5 Ne dyy
23671
23672 Vector   11  Occ=0.000000D+00  E= 2.606015D+00  Symmetry=b2g
23673              MO Center=  7.5D-18,  7.0D-37,  8.3D-18, r^2= 4.1D-01
23674   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23675  ----- ------------  ---------------      ----- ------------  ---------------
23676    12      1.732051  5 Ne dxz
23677
23678 Vector   12  Occ=0.000000D+00  E= 2.606017D+00  Symmetry=b3g
23679              MO Center=  3.1D-28,  7.1D-10,  1.7D-19, r^2= 4.1D-01
23680   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23681  ----- ------------  ---------------      ----- ------------  ---------------
23682    14      1.732051  5 Ne dyz
23683
23684 Vector   13  Occ=0.000000D+00  E= 2.606019D+00  Symmetry=b1g
23685              MO Center=  1.0D-19,  1.9D-10,  2.2D-28, r^2= 4.1D-01
23686   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23687  ----- ------------  ---------------      ----- ------------  ---------------
23688    11      1.732051  5 Ne dxy
23689
23690 Vector   14  Occ=0.000000D+00  E= 2.606019D+00  Symmetry=ag
23691              MO Center=  2.6D-17, -2.4D-26,  4.3D-18, r^2= 4.1D-01
23692   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23693  ----- ------------  ---------------      ----- ------------  ---------------
23694    13      0.965925  5 Ne dyy               10     -0.707108  5 Ne dxx
23695    15     -0.258820  5 Ne dzz
23696
23697 Vector   15  Occ=0.000000D+00  E= 4.722782D+00  Symmetry=ag
23698              MO Center= -7.6D-17,  3.0D-25,  1.9D-17, r^2= 5.6D-01
23699   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
23700  ----- ------------  ---------------      ----- ------------  ---------------
23701     3      2.660870  5 Ne s                 10     -1.419075  5 Ne dxx
23702    13     -1.419076  5 Ne dyy               15     -1.419075  5 Ne dzz
23703     1     -0.434714  5 Ne s                  2      0.381831  5 Ne s
23704
23705
23706 center of mass
23707 --------------
23708 x =   0.00000000 y =   0.00000000 z =   0.00000000
23709
23710 moments of inertia (a.u.)
23711 ------------------
23712           0.000000000000           0.000000000000           0.000000000000
23713           0.000000000000           0.000000000000           0.000000000000
23714           0.000000000000           0.000000000000           0.000000000000
23715
23716     Multipole analysis of the density
23717     ---------------------------------
23718
23719     L   x y z        total         alpha         beta         nuclear
23720     -   - - -        -----         -----         ----         -------
23721     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
23722
23723     1   1 0 0      0.000000      0.000000      0.000000      0.000000
23724     1   0 1 0      0.000000      0.000000      0.000000      0.000000
23725     1   0 0 1      0.000000      0.000000      0.000000      0.000000
23726
23727     2   2 0 0     -3.199259     -1.599629     -1.599629      0.000000
23728     2   1 1 0      0.000000      0.000000      0.000000      0.000000
23729     2   1 0 1      0.000000      0.000000      0.000000      0.000000
23730     2   0 2 0     -3.199253     -1.599626     -1.599626      0.000000
23731     2   0 1 1      0.000000      0.000000      0.000000      0.000000
23732     2   0 0 2     -3.199265     -1.599632     -1.599632      0.000000
23733
23734                                NWChem TDDFT Module
23735                                -------------------
23736
23737
23738            General Information
23739            -------------------
23740           No. of orbitals :    30
23741            Alpha orbitals :    15
23742             Beta orbitals :    15
23743        Alpha frozen cores :     0
23744         Beta frozen cores :     0
23745     Alpha frozen virtuals :     0
23746      Beta frozen virtuals :     0
23747         Spin multiplicity :     1
23748    Number of AO functions :    15
23749        Use of symmetry is : off
23750      Symmetry adaption is : on
23751         Schwarz screening : 0.10D-07
23752
23753              XC Information
23754              --------------
23755                 Slater Exchange Functional   1.00 local
23756                    KT1 gradient correction   1.00 non-local
23757     Perdew 1991 LDA Correlation Functional   1.00 local
23758
23759             TDDFT Information
23760             -----------------
23761          Calculation type : Tamm-Dancoff TDDFT
23762         Wavefunction type : Restricted singlets & triplets
23763          No. of electrons :    10
23764           Alpha electrons :     5
23765            Beta electrons :     5
23766              No. of roots :     1
23767          Max subspacesize :  4200
23768            Max iterations :   100
23769               Target root :     1
23770           Target symmetry : none
23771      Symmetry restriction : off
23772                 Algorithm : Optimal
23773        Davidson threshold : 0.10D-03
23774
23775            Memory Information
23776            ------------------
23777          Available GA space size is          26214175 doubles
23778          Available MA space size is          26213013 doubles
23779          Length of a trial vector is           50
23780          Algorithm : Incore multiple tensor contraction
23781          Estimated peak GA usage is            632525 doubles
23782          Estimated peak MA usage is               600 doubles
23783
23784    1 smallest eigenvalue differences (eV)
23785--------------------------------------------------------
23786  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
23787--------------------------------------------------------
23788    1    1    5    6 b3g      -0.480     0.781    34.334
23789--------------------------------------------------------
23790
23791  Entering Davidson iterations
23792  Restricted singlet excited states
23793
23794  Iter   NTrls   NConv    DeltaV     DeltaE      Time
23795  ----  ------  ------  ---------  ---------  ---------
23796    1      1       0     0.12E-01   0.10+100        0.1
23797    2      2       0     0.74E-02   0.60E-02        0.1
23798    3      3       1     0.25E-04   0.20E-04        0.1
23799  ----  ------  ------  ---------  ---------  ---------
23800  Convergence criterion met
23801
23802  Ground state ag       -129.929288617169 a.u.
23803
23804  ----------------------------------------------------------------------------
23805  Root   1 singlet b3g            1.249784210 a.u.               34.0084 eV
23806  ----------------------------------------------------------------------------
23807     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
23808     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
23809     Transition Moments   YY  0.00000  YZ  0.60169  ZZ  0.00000
23810     Dipole Oscillator Strength                         0.00000
23811
23812     Occ.    3  b1u ---  Virt.    8  b2u   -0.70654
23813     Occ.    5  b2u ---  Virt.    6  b1u   -0.70765
23814
23815              Target root =      1
23816          Target symmetry = none
23817      Ground state energy =   -129.929288617169
23818        Excitation energy =      1.249784209669
23819     Excited state energy =   -128.679504407500
23820
23821
23822    1 smallest eigenvalue differences (eV)
23823--------------------------------------------------------
23824  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
23825--------------------------------------------------------
23826    1    1    5    6 b3g      -0.480     0.781    34.334
23827--------------------------------------------------------
23828
23829  Entering Davidson iterations
23830  Restricted triplet excited states
23831
23832  Iter   NTrls   NConv    DeltaV     DeltaE      Time
23833  ----  ------  ------  ---------  ---------  ---------
23834    1      1       0     0.35E-01   0.10+100        0.1
23835    2      2       0     0.84E-02   0.33E-01        0.1
23836    3      3       1     0.92E-04   0.22E-04        0.1
23837  ----  ------  ------  ---------  ---------  ---------
23838  Convergence criterion met
23839
23840  Ground state ag       -129.929288617169 a.u.
23841
23842  ----------------------------------------------------------------------------
23843  Root   1 triplet b3g            1.195582496 a.u.               32.5335 eV
23844  ----------------------------------------------------------------------------
23845     Transition Moments                    Spin forbidden
23846     Oscillator Strength                   Spin forbidden
23847
23848     Occ.    3  b1u ---  Virt.    8  b2u   -0.70699
23849     Occ.    5  b2u ---  Virt.    6  b1u   -0.70720
23850
23851              Target root =      1
23852          Target symmetry = none
23853      Ground state energy =   -129.929288617169
23854        Excitation energy =      1.195582496154
23855     Excited state energy =   -128.733706121014
23856
23857
23858 Task  times  cpu:        0.9s     wall:        0.9s
23859
23860
23861                                NWChem Input Module
23862                                -------------------
23863
23864
23865
23866                                 NWChem DFT Module
23867                                 -----------------
23868
23869
23870
23871
23872 Summary of "ao basis" -> "ao basis" (cartesian)
23873 ------------------------------------------------------------------------------
23874       Tag                 Description            Shells   Functions and Types
23875 ---------------- ------------------------------  ------  ---------------------
23876 Ne                      user specified              6       15   3s2p1d
23877
23878
23879      Symmetry analysis of basis
23880      --------------------------
23881
23882        ag          6
23883        au          0
23884        b1g         1
23885        b1u         2
23886        b2g         1
23887        b2u         2
23888        b3g         1
23889        b3u         2
23890
23891  Caching 1-el integrals
23892
23893            General Information
23894            -------------------
23895          SCF calculation type: DFT
23896          Wavefunction type:  closed shell.
23897          No. of atoms     :     5
23898          No. of electrons :    10
23899           Alpha electrons :     5
23900            Beta electrons :     5
23901          Charge           :     0
23902          Spin multiplicity:     1
23903          Use of symmetry is: off; symmetry adaption is: on
23904          Maximum number of iterations:  30
23905          AO basis - number of functions:    15
23906                     number of shells:     6
23907          Convergence on energy requested: 1.00D-06
23908          Convergence on density requested: 1.00D-05
23909          Convergence on gradient requested: 5.00D-04
23910
23911              XC Information
23912              --------------
23913                          KT2 Method XC Functional
23914                        Slater Exchange Functional  1.072 local
23915                           KT1 gradient correction  1.000 non-local
23916            Perdew 1991 LDA Correlation Functional  0.577 local
23917
23918             Grid Information
23919             ----------------
23920          Grid used for XC integration:  medium
23921          Radial quadrature: Mura-Knowles
23922          Angular quadrature: Lebedev.
23923          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
23924          ---              ---------- --------- --------- ---------
23925          bq                  0.00        0           0.0         0
23926          Ne                  0.50       49           3.0       434
23927          Grid pruning is: on
23928          Number of quadrature shells:    49
23929          Spatial weights used:  Erf1
23930
23931          Convergence Information
23932          -----------------------
23933          Convergence aids based upon iterative change in
23934          total energy or number of iterations.
23935          Levelshifting, if invoked, occurs when the
23936          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
23937          DIIS, if invoked, will attempt to extrapolate
23938          using up to (NFOCK): 10 stored Fock matrices.
23939
23940                    Damping( 0%)  Levelshifting(0.5)       DIIS
23941                  --------------- ------------------- ---------------
23942          dE  on:    start            ASAP                start
23943          dE off:    2 iters         30 iters            30 iters
23944
23945
23946      Screening Tolerance Information
23947      -------------------------------
23948          Density screening/tol_rho: 1.00D-10
23949          AO Gaussian exp screening on grid/accAOfunc:  14
23950          CD Gaussian exp screening on grid/accCDfunc:  20
23951          XC Gaussian exp screening on grid/accXCfunc:  20
23952          Schwarz screening/accCoul: 1.00D-08
23953
23954
23955      Superposition of Atomic Density Guess
23956      -------------------------------------
23957
23958 Sum of atomic energies:        -128.50462544
23959
23960      Non-variational initial energy
23961      ------------------------------
23962
23963 Total energy =    -128.504625
23964 1-e energy   =    -182.542959
23965 2-e energy   =      54.038334
23966 HOMO         =      -0.852608
23967 LUMO         =       1.078252
23968
23969
23970      Symmetry analysis of molecular orbitals - initial
23971      -------------------------------------------------
23972
23973  Numbering of irreducible representations:
23974
23975     1 ag          2 au          3 b1g         4 b1u         5 b2g
23976     6 b2u         7 b3g         8 b3u
23977
23978  Orbital symmetries:
23979
23980     1 ag          2 ag          3 b1u         4 b3u         5 b2u
23981     6 b1u         7 b3u         8 b2u         9 ag         10 ag
23982    11 b2g        12 b3g        13 b1g        14 ag         15 ag
23983
23984   Time after variat. SCF:     87.7
23985   Time prior to 1st pass:     87.7
23986
23987 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
23988 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
23989 Max. records in memory =      9        Max. recs in file   = *********
23990
23991
23992           Memory utilization after 1st SCF pass:
23993           Heap Space remaining (MW):       13.00            12995161
23994          Stack Space remaining (MW):       13.11            13106992
23995
23996   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
23997 ---------------- ----- ----------------- --------- --------- ---------  ------
23998 d= 0,ls=0.0,diis     1   -130.4042203468 -1.30D+02  7.70D-03  9.69D-02    87.7
23999 d= 0,ls=0.0,diis     2   -130.4054562406 -1.24D-03  5.08D-03  1.31D-02    87.8
24000 d= 0,ls=0.0,diis     3   -130.4058844643 -4.28D-04  2.15D-03  7.11D-03    87.9
24001 d= 0,ls=0.0,diis     4   -130.4064048160 -5.20D-04  9.83D-06  1.61D-07    87.9
24002 d= 0,ls=0.0,diis     5   -130.4064048273 -1.13D-08  1.41D-08  2.68D-13    88.0
24003
24004
24005         Total DFT energy =     -130.406404827295
24006      One electron energy =     -182.765839288630
24007           Coulomb energy =       66.368722561300
24008    Exchange-Corr. energy =      -14.009288099965
24009 Nuclear repulsion energy =        0.000000000000
24010
24011 Numeric. integr. density =        9.999999396652
24012
24013     Total iterative time =      0.3s
24014
24015
24016
24017                  Occupations of the irreducible representations
24018                  ----------------------------------------------
24019
24020                     irrep           alpha         beta
24021                     --------     --------     --------
24022                     ag                2.0          2.0
24023                     au                0.0          0.0
24024                     b1g               0.0          0.0
24025                     b1u               1.0          1.0
24026                     b2g               0.0          0.0
24027                     b2u               1.0          1.0
24028                     b3g               0.0          0.0
24029                     b3u               1.0          1.0
24030
24031
24032                       DFT Final Molecular Orbital Analysis
24033                       ------------------------------------
24034
24035 Vector    1  Occ=2.000000D+00  E=-3.097601D+01  Symmetry=ag
24036              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.4D-03
24037   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24038  ----- ------------  ---------------      ----- ------------  ---------------
24039     1      1.002020  5 Ne s
24040
24041 Vector    2  Occ=2.000000D+00  E=-1.364861D+00  Symmetry=ag
24042              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 2.7D-01
24043   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24044  ----- ------------  ---------------      ----- ------------  ---------------
24045     2      0.585881  5 Ne s                  3      0.517593  5 Ne s
24046     1     -0.259271  5 Ne s
24047
24048 Vector    3  Occ=2.000000D+00  E=-4.904679D-01  Symmetry=b1u
24049              MO Center=  1.1D-17, -6.6D-10,  5.7D-17, r^2= 3.5D-01
24050   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24051  ----- ------------  ---------------      ----- ------------  ---------------
24052     6      0.809181  5 Ne pz                 9      0.323751  5 Ne pz
24053
24054 Vector    4  Occ=2.000000D+00  E=-4.904658D-01  Symmetry=b3u
24055              MO Center=  1.1D-18, -6.6D-10, -7.8D-19, r^2= 3.5D-01
24056   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24057  ----- ------------  ---------------      ----- ------------  ---------------
24058     4      0.809183  5 Ne px                 7      0.323748  5 Ne px
24059
24060 Vector    5  Occ=2.000000D+00  E=-4.904636D-01  Symmetry=b2u
24061              MO Center= -2.6D-20,  1.1D-27,  3.8D-21, r^2= 3.5D-01
24062   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24063  ----- ------------  ---------------      ----- ------------  ---------------
24064     5      0.809184  5 Ne py                 8      0.323746  5 Ne py
24065
24066 Vector    6  Occ=0.000000D+00  E= 7.803290D-01  Symmetry=b1u
24067              MO Center= -2.3D-17, -3.3D-10, -9.1D-16, r^2= 1.1D+00
24068   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24069  ----- ------------  ---------------      ----- ------------  ---------------
24070     9      1.077904  5 Ne pz                 6     -0.782251  5 Ne pz
24071
24072 Vector    7  Occ=0.000000D+00  E= 7.803362D-01  Symmetry=b3u
24073              MO Center= -5.9D-16, -3.3D-10,  7.6D-18, r^2= 1.1D+00
24074   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24075  ----- ------------  ---------------      ----- ------------  ---------------
24076     7      1.077904  5 Ne px                 4     -0.782249  5 Ne px
24077
24078 Vector    8  Occ=0.000000D+00  E= 7.803434D-01  Symmetry=b2u
24079              MO Center= -3.8D-21, -4.4D-27,  9.9D-22, r^2= 1.1D+00
24080   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24081  ----- ------------  ---------------      ----- ------------  ---------------
24082     8      1.077905  5 Ne py                 5     -0.782248  5 Ne py
24083
24084 Vector    9  Occ=0.000000D+00  E= 1.039269D+00  Symmetry=ag
24085              MO Center=  5.7D-16, -1.8D-40,  8.3D-16, r^2= 9.2D-01
24086   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24087  ----- ------------  ---------------      ----- ------------  ---------------
24088     3      2.608090  5 Ne s                  2     -1.475460  5 Ne s
24089    10     -0.536161  5 Ne dxx               13     -0.536162  5 Ne dyy
24090    15     -0.536160  5 Ne dzz
24091
24092 Vector   10  Occ=0.000000D+00  E= 2.602558D+00  Symmetry=ag
24093              MO Center= -1.2D-17, -2.1D-26, -1.3D-17, r^2= 4.1D-01
24094   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24095  ----- ------------  ---------------      ----- ------------  ---------------
24096    15      0.965927  5 Ne dzz               10     -0.707106  5 Ne dxx
24097    13     -0.258818  5 Ne dyy
24098
24099 Vector   11  Occ=0.000000D+00  E= 2.602559D+00  Symmetry=b2g
24100              MO Center=  1.1D-17, -3.5D-38, -6.8D-18, r^2= 4.1D-01
24101   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24102  ----- ------------  ---------------      ----- ------------  ---------------
24103    12      1.732051  5 Ne dxz
24104
24105 Vector   12  Occ=0.000000D+00  E= 2.602561D+00  Symmetry=b3g
24106              MO Center= -4.8D-28,  9.9D-10,  2.1D-19, r^2= 4.1D-01
24107   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24108  ----- ------------  ---------------      ----- ------------  ---------------
24109    14      1.732051  5 Ne dyz
24110
24111 Vector   13  Occ=0.000000D+00  E= 2.602562D+00  Symmetry=b1g
24112              MO Center=  2.3D-19,  9.9D-10,  5.5D-28, r^2= 4.1D-01
24113   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24114  ----- ------------  ---------------      ----- ------------  ---------------
24115    11      1.732051  5 Ne dxy
24116
24117 Vector   14  Occ=0.000000D+00  E= 2.602563D+00  Symmetry=ag
24118              MO Center=  8.9D-18, -7.6D-25,  9.4D-18, r^2= 4.1D-01
24119   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24120  ----- ------------  ---------------      ----- ------------  ---------------
24121    13      0.965925  5 Ne dyy               10     -0.707108  5 Ne dxx
24122    15     -0.258820  5 Ne dzz
24123
24124 Vector   15  Occ=0.000000D+00  E= 4.708271D+00  Symmetry=ag
24125              MO Center=  2.3D-17,  1.5D-33,  2.2D-17, r^2= 5.6D-01
24126   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24127  ----- ------------  ---------------      ----- ------------  ---------------
24128     3      2.665595  5 Ne s                 10     -1.420228  5 Ne dxx
24129    13     -1.420229  5 Ne dyy               15     -1.420228  5 Ne dzz
24130     1     -0.433378  5 Ne s                  2      0.377599  5 Ne s
24131
24132
24133 center of mass
24134 --------------
24135 x =   0.00000000 y =   0.00000000 z =   0.00000000
24136
24137 moments of inertia (a.u.)
24138 ------------------
24139           0.000000000000           0.000000000000           0.000000000000
24140           0.000000000000           0.000000000000           0.000000000000
24141           0.000000000000           0.000000000000           0.000000000000
24142
24143     Multipole analysis of the density
24144     ---------------------------------
24145
24146     L   x y z        total         alpha         beta         nuclear
24147     -   - - -        -----         -----         ----         -------
24148     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
24149
24150     1   1 0 0      0.000000      0.000000      0.000000      0.000000
24151     1   0 1 0      0.000000      0.000000      0.000000      0.000000
24152     1   0 0 1      0.000000      0.000000      0.000000      0.000000
24153
24154     2   2 0 0     -3.150828     -1.575414     -1.575414      0.000000
24155     2   1 1 0      0.000000      0.000000      0.000000      0.000000
24156     2   1 0 1      0.000000      0.000000      0.000000      0.000000
24157     2   0 2 0     -3.150822     -1.575411     -1.575411      0.000000
24158     2   0 1 1      0.000000      0.000000      0.000000      0.000000
24159     2   0 0 2     -3.150834     -1.575417     -1.575417      0.000000
24160
24161                                NWChem TDDFT Module
24162                                -------------------
24163
24164
24165            General Information
24166            -------------------
24167           No. of orbitals :    30
24168            Alpha orbitals :    15
24169             Beta orbitals :    15
24170        Alpha frozen cores :     0
24171         Beta frozen cores :     0
24172     Alpha frozen virtuals :     0
24173      Beta frozen virtuals :     0
24174         Spin multiplicity :     1
24175    Number of AO functions :    15
24176        Use of symmetry is : off
24177      Symmetry adaption is : on
24178         Schwarz screening : 0.10D-07
24179
24180              XC Information
24181              --------------
24182                   KT2 Method XC Functional
24183                 Slater Exchange Functional   1.07 local
24184                    KT1 gradient correction   1.00 non-local
24185     Perdew 1991 LDA Correlation Functional   0.58 local
24186
24187             TDDFT Information
24188             -----------------
24189          Calculation type : Tamm-Dancoff TDDFT
24190         Wavefunction type : Restricted singlets & triplets
24191          No. of electrons :    10
24192           Alpha electrons :     5
24193            Beta electrons :     5
24194              No. of roots :     1
24195          Max subspacesize :  4200
24196            Max iterations :   100
24197               Target root :     1
24198           Target symmetry : none
24199      Symmetry restriction : off
24200                 Algorithm : Optimal
24201        Davidson threshold : 0.10D-03
24202
24203            Memory Information
24204            ------------------
24205          Available GA space size is          26214175 doubles
24206          Available MA space size is          26213013 doubles
24207          Length of a trial vector is           50
24208          Algorithm : Incore multiple tensor contraction
24209          Estimated peak GA usage is            632525 doubles
24210          Estimated peak MA usage is               600 doubles
24211
24212    1 smallest eigenvalue differences (eV)
24213--------------------------------------------------------
24214  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
24215--------------------------------------------------------
24216    1    1    5    6 b3g      -0.490     0.780    34.580
24217--------------------------------------------------------
24218
24219  Entering Davidson iterations
24220  Restricted singlet excited states
24221
24222  Iter   NTrls   NConv    DeltaV     DeltaE      Time
24223  ----  ------  ------  ---------  ---------  ---------
24224    1      1       0     0.13E-01   0.10+100        0.1
24225    2      2       0     0.72E-02   0.71E-02        0.1
24226    3      3       1     0.25E-04   0.18E-04        0.1
24227  ----  ------  ------  ---------  ---------  ---------
24228  Convergence criterion met
24229
24230  Ground state ag       -130.406404827295 a.u.
24231
24232  ----------------------------------------------------------------------------
24233  Root   1 singlet b3g            1.256571904 a.u.               34.1931 eV
24234  ----------------------------------------------------------------------------
24235     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
24236     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
24237     Transition Moments   YY  0.00000  YZ  0.59334  ZZ  0.00000
24238     Dipole Oscillator Strength                         0.00000
24239
24240     Occ.    3  b1u ---  Virt.    8  b2u   -0.70663
24241     Occ.    5  b2u ---  Virt.    6  b1u   -0.70756
24242
24243              Target root =      1
24244          Target symmetry = none
24245      Ground state energy =   -130.406404827295
24246        Excitation energy =      1.256571904106
24247     Excited state energy =   -129.149832923189
24248
24249
24250    1 smallest eigenvalue differences (eV)
24251--------------------------------------------------------
24252  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
24253--------------------------------------------------------
24254    1    1    5    6 b3g      -0.490     0.780    34.580
24255--------------------------------------------------------
24256
24257  Entering Davidson iterations
24258  Restricted triplet excited states
24259
24260  Iter   NTrls   NConv    DeltaV     DeltaE      Time
24261  ----  ------  ------  ---------  ---------  ---------
24262    1      1       0     0.38E-01   0.10+100        0.1
24263    2      2       0     0.85E-02   0.36E-01        0.1
24264    3      3       0     0.11E-03   0.22E-04        0.1
24265    4      4       1     0.11E-10   0.36E-09        0.1
24266  ----  ------  ------  ---------  ---------  ---------
24267  Convergence criterion met
24268
24269  Ground state ag       -130.406404827295 a.u.
24270
24271  ----------------------------------------------------------------------------
24272  Root   1 triplet b3g            1.198000728 a.u.               32.5993 eV
24273  ----------------------------------------------------------------------------
24274     Transition Moments                    Spin forbidden
24275     Oscillator Strength                   Spin forbidden
24276
24277     Occ.    3  b1u ---  Virt.    8  b2u   -0.70700
24278     Occ.    5  b2u ---  Virt.    6  b1u   -0.70719
24279
24280              Target root =      1
24281          Target symmetry = none
24282      Ground state energy =   -130.406404827295
24283        Excitation energy =      1.198000727830
24284     Excited state energy =   -129.208404099465
24285
24286
24287 Task  times  cpu:        0.9s     wall:        0.9s
24288
24289
24290                                NWChem Input Module
24291                                -------------------
24292
24293
24294  unset: warning: int:cando_txs is not in the database
24295
24296                                 NWChem DFT Module
24297                                 -----------------
24298
24299
24300
24301
24302 Summary of "ao basis" -> "ao basis" (cartesian)
24303 ------------------------------------------------------------------------------
24304       Tag                 Description            Shells   Functions and Types
24305 ---------------- ------------------------------  ------  ---------------------
24306 Ne                      user specified              6       15   3s2p1d
24307
24308
24309      Symmetry analysis of basis
24310      --------------------------
24311
24312        ag          6
24313        au          0
24314        b1g         1
24315        b1u         2
24316        b2g         1
24317        b2u         2
24318        b3g         1
24319        b3u         2
24320
24321  Caching 1-el integrals
24322
24323            General Information
24324            -------------------
24325          SCF calculation type: DFT
24326          Wavefunction type:  closed shell.
24327          No. of atoms     :     5
24328          No. of electrons :    10
24329           Alpha electrons :     5
24330            Beta electrons :     5
24331          Charge           :     0
24332          Spin multiplicity:     1
24333          Use of symmetry is: off; symmetry adaption is: on
24334          Maximum number of iterations:  30
24335          AO basis - number of functions:    15
24336                     number of shells:     6
24337          Convergence on energy requested: 1.00D-06
24338          Convergence on density requested: 1.00D-05
24339          Convergence on gradient requested: 5.00D-04
24340
24341              XC Information
24342              --------------
24343                         S12g Method XC Functional
24344                        Slater Exchange Functional  1.038 local
24345                S12g(GGA-part) Exchange Functional  1.000 non-local
24346            Perdew 1991 LDA Correlation Functional  1.000 local
24347           PerdewBurkeErnz. Correlation Functional  1.000 non-local
24348
24349             Grid Information
24350             ----------------
24351          Grid used for XC integration:  medium
24352          Radial quadrature: Mura-Knowles
24353          Angular quadrature: Lebedev.
24354          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
24355          ---              ---------- --------- --------- ---------
24356          bq                  0.00        0           0.0         0
24357          Ne                  0.50       49           3.0       434
24358          Grid pruning is: on
24359          Number of quadrature shells:    49
24360          Spatial weights used:  Erf1
24361
24362          Convergence Information
24363          -----------------------
24364          Convergence aids based upon iterative change in
24365          total energy or number of iterations.
24366          Levelshifting, if invoked, occurs when the
24367          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
24368          DIIS, if invoked, will attempt to extrapolate
24369          using up to (NFOCK): 10 stored Fock matrices.
24370
24371                    Damping( 0%)  Levelshifting(0.5)       DIIS
24372                  --------------- ------------------- ---------------
24373          dE  on:    start            ASAP                start
24374          dE off:    2 iters         30 iters            30 iters
24375
24376
24377      Screening Tolerance Information
24378      -------------------------------
24379          Density screening/tol_rho: 1.00D-10
24380          AO Gaussian exp screening on grid/accAOfunc:  14
24381          CD Gaussian exp screening on grid/accCDfunc:  20
24382          XC Gaussian exp screening on grid/accXCfunc:  20
24383          Schwarz screening/accCoul: 1.00D-08
24384
24385
24386      Superposition of Atomic Density Guess
24387      -------------------------------------
24388
24389 Sum of atomic energies:        -128.50462544
24390
24391      Non-variational initial energy
24392      ------------------------------
24393
24394 Total energy =    -128.504625
24395 1-e energy   =    -182.542959
24396 2-e energy   =      54.038334
24397 HOMO         =      -0.852608
24398 LUMO         =       1.078252
24399
24400
24401      Symmetry analysis of molecular orbitals - initial
24402      -------------------------------------------------
24403
24404  Numbering of irreducible representations:
24405
24406     1 ag          2 au          3 b1g         4 b1u         5 b2g
24407     6 b2u         7 b3g         8 b3u
24408
24409  Orbital symmetries:
24410
24411     1 ag          2 ag          3 b1u         4 b3u         5 b2u
24412     6 b1u         7 b3u         8 b2u         9 ag         10 ag
24413    11 b2g        12 b3g        13 b1g        14 ag         15 ag
24414
24415   Time after variat. SCF:     88.6
24416   Time prior to 1st pass:     88.6
24417
24418 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
24419 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
24420 Max. records in memory =      9        Max. recs in file   = *********
24421
24422
24423           Memory utilization after 1st SCF pass:
24424           Heap Space remaining (MW):       13.00            12995161
24425          Stack Space remaining (MW):       13.11            13106992
24426
24427   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
24428 ---------------- ----- ----------------- --------- --------- ---------  ------
24429 d= 0,ls=0.0,diis     1   -128.9115511657 -1.29D+02  5.69D-03  4.97D-02    88.7
24430 d= 0,ls=0.0,diis     2   -128.9117401955 -1.89D-04  4.32D-03  9.64D-03    88.8
24431 d= 0,ls=0.0,diis     3   -128.9120375661 -2.97D-04  1.87D-03  5.42D-03    88.8
24432 d= 0,ls=0.0,diis     4   -128.9124330859 -3.96D-04  7.51D-06  9.19D-08    88.9
24433 d= 0,ls=0.0,diis     5   -128.9124330925 -6.56D-09  1.30D-08  2.28D-13    89.0
24434
24435
24436         Total DFT energy =     -128.912433092482
24437      One electron energy =     -182.377051538901
24438           Coulomb energy =       65.909070800690
24439    Exchange-Corr. energy =      -12.444452354270
24440 Nuclear repulsion energy =        0.000000000000
24441
24442 Numeric. integr. density =        9.999999363597
24443
24444     Total iterative time =      0.4s
24445
24446
24447
24448                  Occupations of the irreducible representations
24449                  ----------------------------------------------
24450
24451                     irrep           alpha         beta
24452                     --------     --------     --------
24453                     ag                2.0          2.0
24454                     au                0.0          0.0
24455                     b1g               0.0          0.0
24456                     b1u               1.0          1.0
24457                     b2g               0.0          0.0
24458                     b2u               1.0          1.0
24459                     b3g               0.0          0.0
24460                     b3u               1.0          1.0
24461
24462
24463                       DFT Final Molecular Orbital Analysis
24464                       ------------------------------------
24465
24466 Vector    1  Occ=2.000000D+00  E=-3.048482D+01  Symmetry=ag
24467              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.5D-03
24468   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24469  ----- ------------  ---------------      ----- ------------  ---------------
24470     1      0.999492  5 Ne s
24471
24472 Vector    2  Occ=2.000000D+00  E=-1.340841D+00  Symmetry=ag
24473              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 2.7D-01
24474   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24475  ----- ------------  ---------------      ----- ------------  ---------------
24476     2      0.574959  5 Ne s                  3      0.512333  5 Ne s
24477     1     -0.259387  5 Ne s
24478
24479 Vector    3  Occ=2.000000D+00  E=-4.838370D-01  Symmetry=b1u
24480              MO Center= -1.4D-17, -6.4D-10, -2.6D-17, r^2= 3.6D-01
24481   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24482  ----- ------------  ---------------      ----- ------------  ---------------
24483     6      0.802701  5 Ne pz                 9      0.332631  5 Ne pz
24484
24485 Vector    4  Occ=2.000000D+00  E=-4.838346D-01  Symmetry=b3u
24486              MO Center=  4.7D-17, -6.4D-10,  4.5D-18, r^2= 3.6D-01
24487   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24488  ----- ------------  ---------------      ----- ------------  ---------------
24489     4      0.802703  5 Ne px                 7      0.332628  5 Ne px
24490
24491 Vector    5  Occ=2.000000D+00  E=-4.838323D-01  Symmetry=b2u
24492              MO Center=  4.3D-21, -3.9D-28,  3.4D-22, r^2= 3.6D-01
24493   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24494  ----- ------------  ---------------      ----- ------------  ---------------
24495     5      0.802705  5 Ne py                 8      0.332626  5 Ne py
24496
24497 Vector    6  Occ=0.000000D+00  E= 7.826620D-01  Symmetry=b1u
24498              MO Center= -4.2D-18, -2.4D-10, -3.8D-16, r^2= 1.1D+00
24499   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24500  ----- ------------  ---------------      ----- ------------  ---------------
24501     9      1.075197  5 Ne pz                 6     -0.788899  5 Ne pz
24502
24503 Vector    7  Occ=0.000000D+00  E= 7.826692D-01  Symmetry=b3u
24504              MO Center= -1.1D-15, -2.4D-10, -2.9D-18, r^2= 1.1D+00
24505   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24506  ----- ------------  ---------------      ----- ------------  ---------------
24507     7      1.075197  5 Ne px                 4     -0.788897  5 Ne px
24508
24509 Vector    8  Occ=0.000000D+00  E= 7.826764D-01  Symmetry=b2u
24510              MO Center=  4.6D-22,  2.9D-27,  4.5D-22, r^2= 1.1D+00
24511   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24512  ----- ------------  ---------------      ----- ------------  ---------------
24513     8      1.075198  5 Ne py                 5     -0.788896  5 Ne py
24514
24515 Vector    9  Occ=0.000000D+00  E= 1.044971D+00  Symmetry=ag
24516              MO Center=  1.0D-15, -2.2D-40,  4.3D-16, r^2= 9.3D-01
24517   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24518  ----- ------------  ---------------      ----- ------------  ---------------
24519     3      2.622268  5 Ne s                  2     -1.476174  5 Ne s
24520    10     -0.545229  5 Ne dxx               13     -0.545231  5 Ne dyy
24521    15     -0.545228  5 Ne dzz
24522
24523 Vector   10  Occ=0.000000D+00  E= 2.595086D+00  Symmetry=ag
24524              MO Center=  2.0D-17, -7.1D-26, -1.2D-17, r^2= 4.1D-01
24525   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24526  ----- ------------  ---------------      ----- ------------  ---------------
24527    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
24528    13     -0.258819  5 Ne dyy
24529
24530 Vector   11  Occ=0.000000D+00  E= 2.595086D+00  Symmetry=b2g
24531              MO Center=  1.7D-17, -1.2D-26, -1.6D-18, r^2= 4.1D-01
24532   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24533  ----- ------------  ---------------      ----- ------------  ---------------
24534    12      1.732051  5 Ne dxz
24535
24536 Vector   12  Occ=0.000000D+00  E= 2.595088D+00  Symmetry=b3g
24537              MO Center=  6.3D-19,  8.8D-10, -1.5D-19, r^2= 4.1D-01
24538   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24539  ----- ------------  ---------------      ----- ------------  ---------------
24540    14      1.732051  5 Ne dyz
24541
24542 Vector   13  Occ=0.000000D+00  E= 2.595090D+00  Symmetry=b1g
24543              MO Center= -8.0D-21,  8.8D-10, -6.6D-21, r^2= 4.1D-01
24544   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24545  ----- ------------  ---------------      ----- ------------  ---------------
24546    11      1.732051  5 Ne dxy
24547
24548 Vector   14  Occ=0.000000D+00  E= 2.595090D+00  Symmetry=ag
24549              MO Center=  3.5D-17,  3.0D-29,  7.3D-19, r^2= 4.1D-01
24550   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24551  ----- ------------  ---------------      ----- ------------  ---------------
24552    13      0.965924  5 Ne dyy               10     -0.707109  5 Ne dxx
24553    15     -0.258819  5 Ne dzz
24554
24555 Vector   15  Occ=0.000000D+00  E= 4.754664D+00  Symmetry=ag
24556              MO Center= -3.1D-17,  1.6D-35, -1.6D-17, r^2= 5.6D-01
24557   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24558  ----- ------------  ---------------      ----- ------------  ---------------
24559     3      2.652709  5 Ne s                 10     -1.416791  5 Ne dxx
24560    13     -1.416791  5 Ne dyy               15     -1.416790  5 Ne dzz
24561     1     -0.439109  5 Ne s                  2      0.391312  5 Ne s
24562
24563
24564 center of mass
24565 --------------
24566 x =   0.00000000 y =   0.00000000 z =   0.00000000
24567
24568 moments of inertia (a.u.)
24569 ------------------
24570           0.000000000000           0.000000000000           0.000000000000
24571           0.000000000000           0.000000000000           0.000000000000
24572           0.000000000000           0.000000000000           0.000000000000
24573
24574     Multipole analysis of the density
24575     ---------------------------------
24576
24577     L   x y z        total         alpha         beta         nuclear
24578     -   - - -        -----         -----         ----         -------
24579     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
24580
24581     1   1 0 0      0.000000      0.000000      0.000000      0.000000
24582     1   0 1 0      0.000000      0.000000      0.000000      0.000000
24583     1   0 0 1      0.000000      0.000000      0.000000      0.000000
24584
24585     2   2 0 0     -3.207661     -1.603831     -1.603831      0.000000
24586     2   1 1 0      0.000000      0.000000      0.000000      0.000000
24587     2   1 0 1      0.000000      0.000000      0.000000      0.000000
24588     2   0 2 0     -3.207655     -1.603828     -1.603828      0.000000
24589     2   0 1 1      0.000000      0.000000      0.000000      0.000000
24590     2   0 0 2     -3.207667     -1.603833     -1.603833      0.000000
24591
24592                                NWChem TDDFT Module
24593                                -------------------
24594
24595
24596            General Information
24597            -------------------
24598           No. of orbitals :    30
24599            Alpha orbitals :    15
24600             Beta orbitals :    15
24601        Alpha frozen cores :     0
24602         Beta frozen cores :     0
24603     Alpha frozen virtuals :     0
24604      Beta frozen virtuals :     0
24605         Spin multiplicity :     1
24606    Number of AO functions :    15
24607        Use of symmetry is : off
24608      Symmetry adaption is : on
24609         Schwarz screening : 0.10D-07
24610
24611              XC Information
24612              --------------
24613                  S12g Method XC Functional
24614                 Slater Exchange Functional   1.04 local
24615         S12g(GGA-part) Exchange Functional   1.00 non-local
24616     Perdew 1991 LDA Correlation Functional   1.00 local
24617    PerdewBurkeErnz. Correlation Functional   1.00 non-local
24618
24619             TDDFT Information
24620             -----------------
24621          Calculation type : Tamm-Dancoff TDDFT
24622         Wavefunction type : Restricted singlets & triplets
24623          No. of electrons :    10
24624           Alpha electrons :     5
24625            Beta electrons :     5
24626              No. of roots :     1
24627          Max subspacesize :  4200
24628            Max iterations :   100
24629               Target root :     1
24630           Target symmetry : none
24631      Symmetry restriction : off
24632                 Algorithm : Optimal
24633        Davidson threshold : 0.10D-03
24634
24635            Memory Information
24636            ------------------
24637          Available GA space size is          26214175 doubles
24638          Available MA space size is          26213013 doubles
24639          Length of a trial vector is           50
24640          Algorithm : Incore multiple tensor contraction
24641          Estimated peak GA usage is            632525 doubles
24642          Estimated peak MA usage is               600 doubles
24643
24644    1 smallest eigenvalue differences (eV)
24645--------------------------------------------------------
24646  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
24647--------------------------------------------------------
24648    1    1    5    6 b3g      -0.484     0.783    34.463
24649--------------------------------------------------------
24650
24651  Entering Davidson iterations
24652  Restricted singlet excited states
24653
24654  Iter   NTrls   NConv    DeltaV     DeltaE      Time
24655  ----  ------  ------  ---------  ---------  ---------
24656    1      1       0     0.20E-01   0.10+100        0.1
24657    2      2       0     0.14E-01   0.73E-02        0.1
24658    3      3       1     0.67E-06   0.68E-04        0.1
24659  ----  ------  ------  ---------  ---------  ---------
24660  Convergence criterion met
24661
24662  Ground state ag       -128.912433092482 a.u.
24663
24664  ----------------------------------------------------------------------------
24665  Root   1 singlet b3g            1.266503836 a.u.               34.4633 eV
24666  ----------------------------------------------------------------------------
24667     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
24668     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
24669     Transition Moments   YY  0.00000  YZ -0.00039  ZZ  0.00000
24670     Dipole Oscillator Strength                         0.00000
24671
24672     Occ.    3  b1u ---  Virt.    8  b2u   -0.70665
24673     Occ.    5  b2u ---  Virt.    6  b1u    0.70756
24674
24675              Target root =      1
24676          Target symmetry = none
24677      Ground state energy =   -128.912433092482
24678        Excitation energy =      1.266503835605
24679     Excited state energy =   -127.645929256877
24680
24681
24682    1 smallest eigenvalue differences (eV)
24683--------------------------------------------------------
24684  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
24685--------------------------------------------------------
24686    1    1    5    6 b3g      -0.484     0.783    34.463
24687--------------------------------------------------------
24688
24689  Entering Davidson iterations
24690  Restricted triplet excited states
24691
24692  Iter   NTrls   NConv    DeltaV     DeltaE      Time
24693  ----  ------  ------  ---------  ---------  ---------
24694    1      1       0     0.23E-01   0.10+100        0.1
24695    2      2       0     0.32E-02   0.23E-01        0.1
24696    3      3       1     0.59E-04   0.22E-05        0.1
24697  ----  ------  ------  ---------  ---------  ---------
24698  Convergence criterion met
24699
24700  Ground state ag       -128.912433092482 a.u.
24701
24702  ----------------------------------------------------------------------------
24703  Root   1 triplet b3g            1.220860381 a.u.               33.2213 eV
24704  ----------------------------------------------------------------------------
24705     Transition Moments                    Spin forbidden
24706     Oscillator Strength                   Spin forbidden
24707
24708     Occ.    3  b1u ---  Virt.    8  b2u   -0.70696
24709     Occ.    5  b2u ---  Virt.    6  b1u   -0.70725
24710
24711              Target root =      1
24712          Target symmetry = none
24713      Ground state energy =   -128.912433092482
24714        Excitation energy =      1.220860380930
24715     Excited state energy =   -127.691572711552
24716
24717
24718 Task  times  cpu:        1.1s     wall:        1.1s
24719
24720
24721                                NWChem Input Module
24722                                -------------------
24723
24724
24725
24726                                 NWChem DFT Module
24727                                 -----------------
24728
24729
24730
24731
24732 Summary of "ao basis" -> "ao basis" (cartesian)
24733 ------------------------------------------------------------------------------
24734       Tag                 Description            Shells   Functions and Types
24735 ---------------- ------------------------------  ------  ---------------------
24736 Ne                      user specified              6       15   3s2p1d
24737
24738
24739      Symmetry analysis of basis
24740      --------------------------
24741
24742        ag          6
24743        au          0
24744        b1g         1
24745        b1u         2
24746        b2g         1
24747        b2u         2
24748        b3g         1
24749        b3u         2
24750
24751  Caching 1-el integrals
24752
24753            General Information
24754            -------------------
24755          SCF calculation type: DFT
24756          Wavefunction type:  closed shell.
24757          No. of atoms     :     5
24758          No. of electrons :    10
24759           Alpha electrons :     5
24760            Beta electrons :     5
24761          Charge           :     0
24762          Spin multiplicity:     1
24763          Use of symmetry is: off; symmetry adaption is: on
24764          Maximum number of iterations:  30
24765          AO basis - number of functions:    15
24766                     number of shells:     6
24767          Convergence on energy requested: 1.00D-06
24768          Convergence on density requested: 1.00D-05
24769          Convergence on gradient requested: 5.00D-04
24770
24771              XC Information
24772              --------------
24773                         S12h Method XC Functional
24774                     Hartree-Fock (Exact) Exchange  0.250
24775                        Slater Exchange Functional  0.769 local
24776                S12h(GGA-part) Exchange Functional  0.750 non-local
24777            Perdew 1991 LDA Correlation Functional  1.000 local
24778           PerdewBurkeErnz. Correlation Functional  1.000 non-local
24779
24780             Grid Information
24781             ----------------
24782          Grid used for XC integration:  medium
24783          Radial quadrature: Mura-Knowles
24784          Angular quadrature: Lebedev.
24785          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
24786          ---              ---------- --------- --------- ---------
24787          bq                  0.00        0           0.0         0
24788          Ne                  0.50       49           3.0       434
24789          Grid pruning is: on
24790          Number of quadrature shells:    49
24791          Spatial weights used:  Erf1
24792
24793          Convergence Information
24794          -----------------------
24795          Convergence aids based upon iterative change in
24796          total energy or number of iterations.
24797          Levelshifting, if invoked, occurs when the
24798          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
24799          DIIS, if invoked, will attempt to extrapolate
24800          using up to (NFOCK): 10 stored Fock matrices.
24801
24802                    Damping( 0%)  Levelshifting(0.5)       DIIS
24803                  --------------- ------------------- ---------------
24804          dE  on:    start            ASAP                start
24805          dE off:    2 iters         30 iters            30 iters
24806
24807
24808      Screening Tolerance Information
24809      -------------------------------
24810          Density screening/tol_rho: 1.00D-10
24811          AO Gaussian exp screening on grid/accAOfunc:  14
24812          CD Gaussian exp screening on grid/accCDfunc:  20
24813          XC Gaussian exp screening on grid/accXCfunc:  20
24814          Schwarz screening/accCoul: 1.00D-08
24815
24816
24817      Superposition of Atomic Density Guess
24818      -------------------------------------
24819
24820 Sum of atomic energies:        -128.50462544
24821
24822      Non-variational initial energy
24823      ------------------------------
24824
24825 Total energy =    -128.504625
24826 1-e energy   =    -182.542959
24827 2-e energy   =      54.038334
24828 HOMO         =      -0.852608
24829 LUMO         =       1.078252
24830
24831
24832      Symmetry analysis of molecular orbitals - initial
24833      -------------------------------------------------
24834
24835  Numbering of irreducible representations:
24836
24837     1 ag          2 au          3 b1g         4 b1u         5 b2g
24838     6 b2u         7 b3g         8 b3u
24839
24840  Orbital symmetries:
24841
24842     1 ag          2 ag          3 b1u         4 b3u         5 b2u
24843     6 b1u         7 b3u         8 b2u         9 ag         10 ag
24844    11 b2g        12 b3g        13 b1g        14 ag         15 ag
24845
24846   Time after variat. SCF:     89.7
24847   Time prior to 1st pass:     89.7
24848
24849 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
24850 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
24851 Max. records in memory =      9        Max. recs in file   = *********
24852
24853
24854           Memory utilization after 1st SCF pass:
24855           Heap Space remaining (MW):       13.00            12995161
24856          Stack Space remaining (MW):       13.11            13106992
24857
24858   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
24859 ---------------- ----- ----------------- --------- --------- ---------  ------
24860 d= 0,ls=0.0,diis     1   -128.9113367764 -1.29D+02  3.94D-03  2.88D-02    89.8
24861 d= 0,ls=0.0,diis     2   -128.9116007962 -2.64D-04  2.35D-03  3.22D-03    89.9
24862 d= 0,ls=0.0,diis     3   -128.9117233325 -1.23D-04  9.69D-04  1.46D-03    89.9
24863 d= 0,ls=0.0,diis     4   -128.9118290220 -1.06D-04  5.70D-06  5.75D-08    90.0
24864 d= 0,ls=0.0,diis     5   -128.9118290259 -3.95D-09  2.16D-08  4.28D-13    90.1
24865
24866
24867         Total DFT energy =     -128.911829025934
24868      One electron energy =     -182.423911405049
24869           Coulomb energy =       65.963359054490
24870    Exchange-Corr. energy =      -12.451276675374
24871 Nuclear repulsion energy =        0.000000000000
24872
24873 Numeric. integr. density =        9.999999369558
24874
24875     Total iterative time =      0.4s
24876
24877
24878
24879                  Occupations of the irreducible representations
24880                  ----------------------------------------------
24881
24882                     irrep           alpha         beta
24883                     --------     --------     --------
24884                     ag                2.0          2.0
24885                     au                0.0          0.0
24886                     b1g               0.0          0.0
24887                     b1u               1.0          1.0
24888                     b2g               0.0          0.0
24889                     b2u               1.0          1.0
24890                     b3g               0.0          0.0
24891                     b3u               1.0          1.0
24892
24893
24894                       DFT Final Molecular Orbital Analysis
24895                       ------------------------------------
24896
24897 Vector    1  Occ=2.000000D+00  E=-3.106285D+01  Symmetry=ag
24898              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.5D-03
24899   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24900  ----- ------------  ---------------      ----- ------------  ---------------
24901     1      0.999692  5 Ne s
24902
24903 Vector    2  Occ=2.000000D+00  E=-1.494979D+00  Symmetry=ag
24904              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 2.7D-01
24905   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24906  ----- ------------  ---------------      ----- ------------  ---------------
24907     2      0.574754  5 Ne s                  3      0.509648  5 Ne s
24908     1     -0.258923  5 Ne s
24909
24910 Vector    3  Occ=2.000000D+00  E=-5.840054D-01  Symmetry=b1u
24911              MO Center= -2.5D-19, -7.7D-11,  2.7D-17, r^2= 3.5D-01
24912   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24913  ----- ------------  ---------------      ----- ------------  ---------------
24914     6      0.803863  5 Ne pz                 9      0.331046  5 Ne pz
24915
24916 Vector    4  Occ=2.000000D+00  E=-5.840033D-01  Symmetry=b3u
24917              MO Center=  4.0D-17, -7.7D-11, -3.0D-18, r^2= 3.5D-01
24918   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24919  ----- ------------  ---------------      ----- ------------  ---------------
24920     4      0.803865  5 Ne px                 7      0.331044  5 Ne px
24921
24922 Vector    5  Occ=2.000000D+00  E=-5.840012D-01  Symmetry=b2u
24923              MO Center=  1.3D-17,  1.7D-10, -1.7D-18, r^2= 3.5D-01
24924   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24925  ----- ------------  ---------------      ----- ------------  ---------------
24926     5      0.803866  5 Ne py                 8      0.331041  5 Ne py
24927
24928 Vector    6  Occ=0.000000D+00  E= 8.492709D-01  Symmetry=b1u
24929              MO Center=  4.1D-18, -3.5D-10, -3.6D-16, r^2= 1.1D+00
24930   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24931  ----- ------------  ---------------      ----- ------------  ---------------
24932     9      1.075686  5 Ne pz                 6     -0.787715  5 Ne pz
24933
24934 Vector    7  Occ=0.000000D+00  E= 8.492779D-01  Symmetry=b3u
24935              MO Center= -2.7D-26,  3.5D-27, -9.6D-29, r^2= 1.1D+00
24936   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24937  ----- ------------  ---------------      ----- ------------  ---------------
24938     7      1.075686  5 Ne px                 4     -0.787714  5 Ne px
24939
24940 Vector    8  Occ=0.000000D+00  E= 8.492850D-01  Symmetry=b2u
24941              MO Center=  3.6D-28,  1.1D-24,  2.1D-21, r^2= 1.1D+00
24942   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24943  ----- ------------  ---------------      ----- ------------  ---------------
24944     8      1.075687  5 Ne py                 5     -0.787712  5 Ne py
24945
24946 Vector    9  Occ=0.000000D+00  E= 1.109220D+00  Symmetry=ag
24947              MO Center= -3.3D-17, -7.6D-10,  3.4D-16, r^2= 9.3D-01
24948   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24949  ----- ------------  ---------------      ----- ------------  ---------------
24950     3      2.636032  5 Ne s                  2     -1.474067  5 Ne s
24951    10     -0.552562  5 Ne dxx               13     -0.552563  5 Ne dyy
24952    15     -0.552561  5 Ne dzz
24953
24954 Vector   10  Occ=0.000000D+00  E= 2.695147D+00  Symmetry=ag
24955              MO Center=  1.5D-17,  3.9D-11, -1.6D-17, r^2= 4.1D-01
24956   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24957  ----- ------------  ---------------      ----- ------------  ---------------
24958    15      0.965927  5 Ne dzz               10     -0.707106  5 Ne dxx
24959    13     -0.258818  5 Ne dyy
24960
24961 Vector   11  Occ=0.000000D+00  E= 2.695147D+00  Symmetry=b2g
24962              MO Center= -3.8D-18, -3.8D-27,  3.0D-18, r^2= 4.1D-01
24963   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24964  ----- ------------  ---------------      ----- ------------  ---------------
24965    12      1.732051  5 Ne dxz
24966
24967 Vector   12  Occ=0.000000D+00  E= 2.695149D+00  Symmetry=b3g
24968              MO Center=  1.3D-22,  4.3D-10,  1.7D-18, r^2= 4.1D-01
24969   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24970  ----- ------------  ---------------      ----- ------------  ---------------
24971    14      1.732051  5 Ne dyz
24972
24973 Vector   13  Occ=0.000000D+00  E= 2.695151D+00  Symmetry=b1g
24974              MO Center= -1.3D-17,  7.7D-11,  3.3D-20, r^2= 4.1D-01
24975   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24976  ----- ------------  ---------------      ----- ------------  ---------------
24977    11      1.732051  5 Ne dxy
24978
24979 Vector   14  Occ=0.000000D+00  E= 2.695151D+00  Symmetry=ag
24980              MO Center= -2.1D-17,  5.5D-10,  3.9D-18, r^2= 4.1D-01
24981   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24982  ----- ------------  ---------------      ----- ------------  ---------------
24983    13      0.965925  5 Ne dyy               10     -0.707108  5 Ne dxx
24984    15     -0.258820  5 Ne dzz
24985
24986 Vector   15  Occ=0.000000D+00  E= 4.894317D+00  Symmetry=ag
24987              MO Center=  1.3D-20,  5.4D-12,  3.1D-18, r^2= 5.6D-01
24988   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
24989  ----- ------------  ---------------      ----- ------------  ---------------
24990     3      2.639551  5 Ne s                 10     -1.413942  5 Ne dxx
24991    13     -1.413942  5 Ne dyy               15     -1.413941  5 Ne dzz
24992     1     -0.438953  5 Ne s                  2      0.399478  5 Ne s
24993
24994
24995 center of mass
24996 --------------
24997 x =   0.00000000 y =   0.00000000 z =   0.00000000
24998
24999 moments of inertia (a.u.)
25000 ------------------
25001           0.000000000000           0.000000000000           0.000000000000
25002           0.000000000000           0.000000000000           0.000000000000
25003           0.000000000000           0.000000000000           0.000000000000
25004
25005     Multipole analysis of the density
25006     ---------------------------------
25007
25008     L   x y z        total         alpha         beta         nuclear
25009     -   - - -        -----         -----         ----         -------
25010     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
25011
25012     1   1 0 0      0.000000      0.000000      0.000000      0.000000
25013     1   0 1 0      0.000000      0.000000      0.000000      0.000000
25014     1   0 0 1      0.000000      0.000000      0.000000      0.000000
25015
25016     2   2 0 0     -3.198792     -1.599396     -1.599396      0.000000
25017     2   1 1 0      0.000000      0.000000      0.000000      0.000000
25018     2   1 0 1      0.000000      0.000000      0.000000      0.000000
25019     2   0 2 0     -3.198786     -1.599393     -1.599393      0.000000
25020     2   0 1 1      0.000000      0.000000      0.000000      0.000000
25021     2   0 0 2     -3.198798     -1.599399     -1.599399      0.000000
25022
25023                                NWChem TDDFT Module
25024                                -------------------
25025
25026
25027            General Information
25028            -------------------
25029           No. of orbitals :    30
25030            Alpha orbitals :    15
25031             Beta orbitals :    15
25032        Alpha frozen cores :     0
25033         Beta frozen cores :     0
25034     Alpha frozen virtuals :     0
25035      Beta frozen virtuals :     0
25036         Spin multiplicity :     1
25037    Number of AO functions :    15
25038        Use of symmetry is : off
25039      Symmetry adaption is : on
25040         Schwarz screening : 0.10D-07
25041
25042              XC Information
25043              --------------
25044                  S12h Method XC Functional
25045              Hartree-Fock (Exact) Exchange   0.25
25046                 Slater Exchange Functional   0.77 local
25047         S12h(GGA-part) Exchange Functional   0.75 non-local
25048     Perdew 1991 LDA Correlation Functional   1.00 local
25049    PerdewBurkeErnz. Correlation Functional   1.00 non-local
25050
25051             TDDFT Information
25052             -----------------
25053          Calculation type : Tamm-Dancoff TDDFT
25054         Wavefunction type : Restricted singlets & triplets
25055          No. of electrons :    10
25056           Alpha electrons :     5
25057            Beta electrons :     5
25058              No. of roots :     1
25059          Max subspacesize :  4200
25060            Max iterations :   100
25061               Target root :     1
25062           Target symmetry : none
25063      Symmetry restriction : off
25064                 Algorithm : Optimal
25065        Davidson threshold : 0.10D-03
25066
25067            Memory Information
25068            ------------------
25069          Available GA space size is          26214175 doubles
25070          Available MA space size is          26213013 doubles
25071          Length of a trial vector is           50
25072          Algorithm : Incore multiple tensor contraction
25073          Estimated peak GA usage is            632525 doubles
25074          Estimated peak MA usage is               600 doubles
25075
25076    1 smallest eigenvalue differences (eV)
25077--------------------------------------------------------
25078  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
25079--------------------------------------------------------
25080    1    1    5    6 b3g      -0.584     0.849    39.001
25081--------------------------------------------------------
25082
25083  Entering Davidson iterations
25084  Restricted singlet excited states
25085
25086  Iter   NTrls   NConv    DeltaV     DeltaE      Time
25087  ----  ------  ------  ---------  ---------  ---------
25088    1      1       0     0.17E-01   0.10+100        0.2
25089    2      2       0     0.52E-01   0.18E-02        0.2
25090    3      3       0     0.65E-03   0.51E-02        0.2
25091    4      4       1     0.11E-07   0.13E-07        0.2
25092  ----  ------  ------  ---------  ---------  ---------
25093  Convergence criterion met
25094
25095  Ground state ag       -128.911829025934 a.u.
25096
25097  ----------------------------------------------------------------------------
25098  Root   1 singlet b3g            1.279323612 a.u.               34.8122 eV
25099  ----------------------------------------------------------------------------
25100     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
25101     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
25102     Transition Moments   YY  0.00000  YZ  0.00041  ZZ  0.00000
25103     Dipole Oscillator Strength                         0.00000
25104
25105     Occ.    3  b1u ---  Virt.    8  b2u    0.70662
25106     Occ.    5  b2u ---  Virt.    6  b1u   -0.70759
25107
25108              Target root =      1
25109          Target symmetry = none
25110      Ground state energy =   -128.911829025934
25111        Excitation energy =      1.279323611996
25112     Excited state energy =   -127.632505413938
25113
25114
25115    1 smallest eigenvalue differences (eV)
25116--------------------------------------------------------
25117  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
25118--------------------------------------------------------
25119    1    1    5    6 b3g      -0.584     0.849    39.001
25120--------------------------------------------------------
25121
25122  Entering Davidson iterations
25123  Restricted triplet excited states
25124
25125  Iter   NTrls   NConv    DeltaV     DeltaE      Time
25126  ----  ------  ------  ---------  ---------  ---------
25127    1      1       0     0.24E-01   0.10+100        0.2
25128    2      2       0     0.27E-01   0.23E-01        0.2
25129    3      3       0     0.14E-02   0.17E-03        0.2
25130    4      4       1     0.13E-09   0.65E-07        0.2
25131  ----  ------  ------  ---------  ---------  ---------
25132  Convergence criterion met
25133
25134  Ground state ag       -128.911829025934 a.u.
25135
25136  ----------------------------------------------------------------------------
25137  Root   1 triplet b3g            1.232862688 a.u.               33.5479 eV
25138  ----------------------------------------------------------------------------
25139     Transition Moments                    Spin forbidden
25140     Oscillator Strength                   Spin forbidden
25141
25142     Occ.    3  b1u ---  Virt.    8  b2u   -0.70696
25143     Occ.    5  b2u ---  Virt.    6  b1u   -0.70725
25144
25145              Target root =      1
25146          Target symmetry = none
25147      Ground state energy =   -128.911829025934
25148        Excitation energy =      1.232862687510
25149     Excited state energy =   -127.678966338424
25150
25151
25152 Task  times  cpu:        2.0s     wall:        2.0s
25153
25154
25155                                NWChem Input Module
25156                                -------------------
25157
25158
25159
25160                                 NWChem DFT Module
25161                                 -----------------
25162
25163
25164
25165
25166 Summary of "ao basis" -> "ao basis" (cartesian)
25167 ------------------------------------------------------------------------------
25168       Tag                 Description            Shells   Functions and Types
25169 ---------------- ------------------------------  ------  ---------------------
25170 Ne                      user specified              6       15   3s2p1d
25171
25172
25173      Symmetry analysis of basis
25174      --------------------------
25175
25176        ag          6
25177        au          0
25178        b1g         1
25179        b1u         2
25180        b2g         1
25181        b2u         2
25182        b3g         1
25183        b3u         2
25184
25185  Caching 1-el integrals
25186
25187            General Information
25188            -------------------
25189          SCF calculation type: DFT
25190          Wavefunction type:  closed shell.
25191          No. of atoms     :     5
25192          No. of electrons :    10
25193           Alpha electrons :     5
25194            Beta electrons :     5
25195          Charge           :     0
25196          Spin multiplicity:     1
25197          Use of symmetry is: off; symmetry adaption is: on
25198          Maximum number of iterations:  30
25199          AO basis - number of functions:    15
25200                     number of shells:     6
25201          Convergence on energy requested: 1.00D-06
25202          Convergence on density requested: 1.00D-05
25203          Convergence on gradient requested: 5.00D-04
25204
25205              XC Information
25206              --------------
25207                        SSB-D Method XC Functional
25208                        Slater Exchange Functional  1.080 local
25209                         SSB-1 Exchange Functional  1.000 non-local
25210                           KT1 gradient correction  0.359 non-local
25211            Perdew 1991 LDA Correlation Functional  1.000 local
25212              simplified PBE Correlation Potential  1.000 non-local
25213
25214             Grid Information
25215             ----------------
25216          Grid used for XC integration:  medium
25217          Radial quadrature: Mura-Knowles
25218          Angular quadrature: Lebedev.
25219          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
25220          ---              ---------- --------- --------- ---------
25221          bq                  0.00        0           0.0         0
25222          Ne                  0.50       49           3.0       434
25223          Grid pruning is: on
25224          Number of quadrature shells:    49
25225          Spatial weights used:  Erf1
25226
25227          Convergence Information
25228          -----------------------
25229          Convergence aids based upon iterative change in
25230          total energy or number of iterations.
25231          Levelshifting, if invoked, occurs when the
25232          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
25233          DIIS, if invoked, will attempt to extrapolate
25234          using up to (NFOCK): 10 stored Fock matrices.
25235
25236                    Damping( 0%)  Levelshifting(0.5)       DIIS
25237                  --------------- ------------------- ---------------
25238          dE  on:    start            ASAP                start
25239          dE off:    2 iters         30 iters            30 iters
25240
25241
25242      Screening Tolerance Information
25243      -------------------------------
25244          Density screening/tol_rho: 1.00D-10
25245          AO Gaussian exp screening on grid/accAOfunc:  14
25246          CD Gaussian exp screening on grid/accCDfunc:  20
25247          XC Gaussian exp screening on grid/accXCfunc:  20
25248          Schwarz screening/accCoul: 1.00D-08
25249
25250
25251      Superposition of Atomic Density Guess
25252      -------------------------------------
25253
25254 Sum of atomic energies:        -128.50462544
25255
25256      Non-variational initial energy
25257      ------------------------------
25258
25259 Total energy =    -128.504625
25260 1-e energy   =    -182.542959
25261 2-e energy   =      54.038334
25262 HOMO         =      -0.852608
25263 LUMO         =       1.078252
25264
25265
25266      Symmetry analysis of molecular orbitals - initial
25267      -------------------------------------------------
25268
25269  Numbering of irreducible representations:
25270
25271     1 ag          2 au          3 b1g         4 b1u         5 b2g
25272     6 b2u         7 b3g         8 b3u
25273
25274  Orbital symmetries:
25275
25276     1 ag          2 ag          3 b1u         4 b3u         5 b2u
25277     6 b1u         7 b3u         8 b2u         9 ag         10 ag
25278    11 b2g        12 b3g        13 b1g        14 ag         15 ag
25279
25280   Time after variat. SCF:     91.7
25281   Time prior to 1st pass:     91.7
25282
25283 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
25284 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
25285 Max. records in memory =      9        Max. recs in file   = *********
25286
25287
25288           Memory utilization after 1st SCF pass:
25289           Heap Space remaining (MW):       13.00            12995161
25290          Stack Space remaining (MW):       13.11            13106992
25291
25292   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
25293 ---------------- ----- ----------------- --------- --------- ---------  ------
25294 d= 0,ls=0.0,diis     1   -129.6333164495 -1.30D+02  3.22D-03  1.79D-02    91.8
25295 d= 0,ls=0.0,diis     2   -129.6339742984 -6.58D-04  3.56D-04  4.65D-05    91.9
25296 d= 0,ls=0.0,diis     3   -129.6339729714  1.33D-06  2.04D-04  5.84D-05    92.0
25297 d= 0,ls=0.0,diis     4   -129.6339772524 -4.28D-06  9.35D-06  1.30D-07    92.0
25298 d= 0,ls=0.0,diis     5   -129.6339772621 -9.71D-09  1.28D-08  2.43D-13    92.1
25299
25300
25301         Total DFT energy =     -129.633977262071
25302      One electron energy =     -182.564503605091
25303           Coulomb energy =       66.131284374459
25304    Exchange-Corr. energy =      -13.200758031439
25305 Nuclear repulsion energy =        0.000000000000
25306
25307 Numeric. integr. density =        9.999999375510
25308
25309     Total iterative time =      0.4s
25310
25311
25312
25313                  Occupations of the irreducible representations
25314                  ----------------------------------------------
25315
25316                     irrep           alpha         beta
25317                     --------     --------     --------
25318                     ag                2.0          2.0
25319                     au                0.0          0.0
25320                     b1g               0.0          0.0
25321                     b1u               1.0          1.0
25322                     b2g               0.0          0.0
25323                     b2u               1.0          1.0
25324                     b3g               0.0          0.0
25325                     b3u               1.0          1.0
25326
25327
25328                       DFT Final Molecular Orbital Analysis
25329                       ------------------------------------
25330
25331 Vector    1  Occ=2.000000D+00  E=-3.067191D+01  Symmetry=ag
25332              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.4D-03
25333   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25334  ----- ------------  ---------------      ----- ------------  ---------------
25335     1      1.000893  5 Ne s
25336
25337 Vector    2  Occ=2.000000D+00  E=-1.369618D+00  Symmetry=ag
25338              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 2.7D-01
25339   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25340  ----- ------------  ---------------      ----- ------------  ---------------
25341     2      0.586646  5 Ne s                  3      0.502138  5 Ne s
25342     1     -0.259015  5 Ne s
25343
25344 Vector    3  Occ=2.000000D+00  E=-4.906591D-01  Symmetry=b1u
25345              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 3.5D-01
25346   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25347  ----- ------------  ---------------      ----- ------------  ---------------
25348     6      0.805012  5 Ne pz                 9      0.329475  5 Ne pz
25349
25350 Vector    4  Occ=2.000000D+00  E=-4.906568D-01  Symmetry=b3u
25351              MO Center= -1.0D-16, -6.6D-10, -1.0D-17, r^2= 3.5D-01
25352   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25353  ----- ------------  ---------------      ----- ------------  ---------------
25354     4      0.805014  5 Ne px                 7      0.329472  5 Ne px
25355
25356 Vector    5  Occ=2.000000D+00  E=-4.906545D-01  Symmetry=b2u
25357              MO Center= -1.7D-20, -1.1D-27,  1.2D-28, r^2= 3.5D-01
25358   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25359  ----- ------------  ---------------      ----- ------------  ---------------
25360     5      0.805016  5 Ne py                 8      0.329470  5 Ne py
25361
25362 Vector    6  Occ=0.000000D+00  E= 7.841503D-01  Symmetry=b1u
25363              MO Center= -5.7D-18, -2.4D-10,  6.7D-16, r^2= 1.1D+00
25364   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25365  ----- ------------  ---------------      ----- ------------  ---------------
25366     9      1.076168  5 Ne pz                 6     -0.786540  5 Ne pz
25367
25368 Vector    7  Occ=0.000000D+00  E= 7.841574D-01  Symmetry=b3u
25369              MO Center= -8.2D-16, -2.4D-10,  1.2D-17, r^2= 1.1D+00
25370   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25371  ----- ------------  ---------------      ----- ------------  ---------------
25372     7      1.076169  5 Ne px                 4     -0.786539  5 Ne px
25373
25374 Vector    8  Occ=0.000000D+00  E= 7.841646D-01  Symmetry=b2u
25375              MO Center= -3.3D-21, -9.0D-27, -6.2D-22, r^2= 1.1D+00
25376   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25377  ----- ------------  ---------------      ----- ------------  ---------------
25378     8      1.076169  5 Ne py                 5     -0.786537  5 Ne py
25379
25380 Vector    9  Occ=0.000000D+00  E= 1.039134D+00  Symmetry=ag
25381              MO Center=  8.2D-16, -3.2D-40, -7.2D-16, r^2= 9.3D-01
25382   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25383  ----- ------------  ---------------      ----- ------------  ---------------
25384     3      2.621425  5 Ne s                  2     -1.472713  5 Ne s
25385    10     -0.542834  5 Ne dxx               13     -0.542835  5 Ne dyy
25386    15     -0.542832  5 Ne dzz
25387
25388 Vector   10  Occ=0.000000D+00  E= 2.590982D+00  Symmetry=ag
25389              MO Center=  8.2D-17, -5.0D-27,  2.4D-17, r^2= 4.1D-01
25390   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25391  ----- ------------  ---------------      ----- ------------  ---------------
25392    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
25393    13     -0.258818  5 Ne dyy
25394
25395 Vector   11  Occ=0.000000D+00  E= 2.590982D+00  Symmetry=b2g
25396              MO Center=  5.7D-18, -1.6D-27, -2.0D-18, r^2= 4.1D-01
25397   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25398  ----- ------------  ---------------      ----- ------------  ---------------
25399    12      1.732051  5 Ne dxz
25400
25401 Vector   12  Occ=0.000000D+00  E= 2.590984D+00  Symmetry=b3g
25402              MO Center=  6.1D-20,  2.4D-10,  1.2D-20, r^2= 4.1D-01
25403   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25404  ----- ------------  ---------------      ----- ------------  ---------------
25405    14      1.732051  5 Ne dyz
25406
25407 Vector   13  Occ=0.000000D+00  E= 2.590986D+00  Symmetry=b1g
25408              MO Center= -1.1D-18,  9.1D-10, -5.9D-20, r^2= 4.1D-01
25409   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25410  ----- ------------  ---------------      ----- ------------  ---------------
25411    11      1.732051  5 Ne dxy
25412
25413 Vector   14  Occ=0.000000D+00  E= 2.590986D+00  Symmetry=ag
25414              MO Center=  1.5D-17,  2.8D-26,  2.9D-20, r^2= 4.1D-01
25415   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25416  ----- ------------  ---------------      ----- ------------  ---------------
25417    13      0.965924  5 Ne dyy               10     -0.707108  5 Ne dxx
25418    15     -0.258820  5 Ne dzz
25419
25420 Vector   15  Occ=0.000000D+00  E= 4.743880D+00  Symmetry=ag
25421              MO Center=  8.0D-18,  9.4D-26,  2.2D-17, r^2= 5.6D-01
25422   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25423  ----- ------------  ---------------      ----- ------------  ---------------
25424     3      2.655471  5 Ne s                 10     -1.417703  5 Ne dxx
25425    13     -1.417703  5 Ne dyy               15     -1.417702  5 Ne dzz
25426     1     -0.436146  5 Ne s                  2      0.387012  5 Ne s
25427
25428
25429 center of mass
25430 --------------
25431 x =   0.00000000 y =   0.00000000 z =   0.00000000
25432
25433 moments of inertia (a.u.)
25434 ------------------
25435           0.000000000000           0.000000000000           0.000000000000
25436           0.000000000000           0.000000000000           0.000000000000
25437           0.000000000000           0.000000000000           0.000000000000
25438
25439     Multipole analysis of the density
25440     ---------------------------------
25441
25442     L   x y z        total         alpha         beta         nuclear
25443     -   - - -        -----         -----         ----         -------
25444     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
25445
25446     1   1 0 0      0.000000      0.000000      0.000000      0.000000
25447     1   0 1 0      0.000000      0.000000      0.000000      0.000000
25448     1   0 0 1      0.000000      0.000000      0.000000      0.000000
25449
25450     2   2 0 0     -3.180970     -1.590485     -1.590485      0.000000
25451     2   1 1 0      0.000000      0.000000      0.000000      0.000000
25452     2   1 0 1      0.000000      0.000000      0.000000      0.000000
25453     2   0 2 0     -3.180965     -1.590482     -1.590482      0.000000
25454     2   0 1 1      0.000000      0.000000      0.000000      0.000000
25455     2   0 0 2     -3.180976     -1.590488     -1.590488      0.000000
25456
25457                                NWChem TDDFT Module
25458                                -------------------
25459
25460
25461            General Information
25462            -------------------
25463           No. of orbitals :    30
25464            Alpha orbitals :    15
25465             Beta orbitals :    15
25466        Alpha frozen cores :     0
25467         Beta frozen cores :     0
25468     Alpha frozen virtuals :     0
25469      Beta frozen virtuals :     0
25470         Spin multiplicity :     1
25471    Number of AO functions :    15
25472        Use of symmetry is : off
25473      Symmetry adaption is : on
25474         Schwarz screening : 0.10D-07
25475
25476              XC Information
25477              --------------
25478                 SSB-D Method XC Functional
25479                 Slater Exchange Functional   1.08 local
25480                  SSB-1 Exchange Functional   1.00 non-local
25481                    KT1 gradient correction   0.36 non-local
25482     Perdew 1991 LDA Correlation Functional   1.00 local
25483       simplified PBE Correlation Potential   1.00 non-local
25484
25485             TDDFT Information
25486             -----------------
25487          Calculation type : Tamm-Dancoff TDDFT
25488         Wavefunction type : Restricted singlets & triplets
25489          No. of electrons :    10
25490           Alpha electrons :     5
25491            Beta electrons :     5
25492              No. of roots :     1
25493          Max subspacesize :  4200
25494            Max iterations :   100
25495               Target root :     1
25496           Target symmetry : none
25497      Symmetry restriction : off
25498                 Algorithm : Optimal
25499        Davidson threshold : 0.10D-03
25500
25501            Memory Information
25502            ------------------
25503          Available GA space size is          26214175 doubles
25504          Available MA space size is          26213013 doubles
25505          Length of a trial vector is           50
25506          Algorithm : Incore multiple tensor contraction
25507          Estimated peak GA usage is            632525 doubles
25508          Estimated peak MA usage is               600 doubles
25509
25510    1 smallest eigenvalue differences (eV)
25511--------------------------------------------------------
25512  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
25513--------------------------------------------------------
25514    1    1    5    6 b3g      -0.491     0.784    34.689
25515--------------------------------------------------------
25516
25517  Entering Davidson iterations
25518  Restricted singlet excited states
25519
25520  Iter   NTrls   NConv    DeltaV     DeltaE      Time
25521  ----  ------  ------  ---------  ---------  ---------
25522    1      1       0     0.19E-01   0.10+100        0.1
25523    2      2       0     0.13E-01   0.32E-02        0.1
25524    3      3       1     0.11E-04   0.64E-04        0.1
25525  ----  ------  ------  ---------  ---------  ---------
25526  Convergence criterion met
25527
25528  Ground state ag       -129.633977262071 a.u.
25529
25530  ----------------------------------------------------------------------------
25531  Root   1 singlet b3g            1.274814213 a.u.               34.6895 eV
25532  ----------------------------------------------------------------------------
25533     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
25534     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
25535     Transition Moments   YY  0.00000  YZ -0.00088  ZZ  0.00000
25536     Dipole Oscillator Strength                         0.00000
25537
25538     Occ.    3  b1u ---  Virt.    8  b2u   -0.70607
25539     Occ.    5  b2u ---  Virt.    6  b1u    0.70815
25540
25541              Target root =      1
25542          Target symmetry = none
25543      Ground state energy =   -129.633977262071
25544        Excitation energy =      1.274814213336
25545     Excited state energy =   -128.359163048735
25546
25547
25548    1 smallest eigenvalue differences (eV)
25549--------------------------------------------------------
25550  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
25551--------------------------------------------------------
25552    1    1    5    6 b3g      -0.491     0.784    34.689
25553--------------------------------------------------------
25554
25555  Entering Davidson iterations
25556  Restricted triplet excited states
25557
25558  Iter   NTrls   NConv    DeltaV     DeltaE      Time
25559  ----  ------  ------  ---------  ---------  ---------
25560    1      1       0     0.27E-01   0.10+100        0.1
25561    2      2       0     0.37E-02   0.27E-01        0.1
25562    3      3       1     0.80E-04   0.28E-05        0.1
25563  ----  ------  ------  ---------  ---------  ---------
25564  Convergence criterion met
25565
25566  Ground state ag       -129.633977262071 a.u.
25567
25568  ----------------------------------------------------------------------------
25569  Root   1 triplet b3g            1.221255242 a.u.               33.2321 eV
25570  ----------------------------------------------------------------------------
25571     Transition Moments                    Spin forbidden
25572     Oscillator Strength                   Spin forbidden
25573
25574     Occ.    3  b1u ---  Virt.    8  b2u   -0.70698
25575     Occ.    5  b2u ---  Virt.    6  b1u   -0.70723
25576
25577              Target root =      1
25578          Target symmetry = none
25579      Ground state energy =   -129.633977262071
25580        Excitation energy =      1.221255242382
25581     Excited state energy =   -128.412722019688
25582
25583
25584 Task  times  cpu:        1.1s     wall:        1.1s
25585
25586
25587                                NWChem Input Module
25588                                -------------------
25589
25590
25591
25592                                 NWChem DFT Module
25593                                 -----------------
25594
25595
25596
25597
25598 Summary of "ao basis" -> "ao basis" (cartesian)
25599 ------------------------------------------------------------------------------
25600       Tag                 Description            Shells   Functions and Types
25601 ---------------- ------------------------------  ------  ---------------------
25602 Ne                      user specified              6       15   3s2p1d
25603
25604
25605      Symmetry analysis of basis
25606      --------------------------
25607
25608        ag          6
25609        au          0
25610        b1g         1
25611        b1u         2
25612        b2g         1
25613        b2u         2
25614        b3g         1
25615        b3u         2
25616
25617  int_init: cando_txs set to always be  F
25618  Caching 1-el integrals
25619
25620            General Information
25621            -------------------
25622          SCF calculation type: DFT
25623          Wavefunction type:  closed shell.
25624          No. of atoms     :     5
25625          No. of electrons :    10
25626           Alpha electrons :     5
25627            Beta electrons :     5
25628          Charge           :     0
25629          Spin multiplicity:     1
25630          Use of symmetry is: off; symmetry adaption is: on
25631          Maximum number of iterations:  30
25632          This is a Direct SCF calculation.
25633          AO basis - number of functions:    15
25634                     number of shells:     6
25635          Convergence on energy requested: 1.00D-06
25636          Convergence on density requested: 1.00D-05
25637          Convergence on gradient requested: 5.00D-04
25638
25639              XC Information
25640              --------------
25641                        HSE03 Method XC Functional
25642                     Hartree-Fock (Exact) Exchange  0.250
25643          PerdewBurkeErnzerhof Exchange Functional  1.000
25644                     CAM-PBE96 Exchange Functional -0.250
25645            Perdew 1991 LDA Correlation Functional  1.000 local
25646           PerdewBurkeErnz. Correlation Functional  1.000 non-local
25647
25648           Range-Separation Parameters
25649           ---------------------------
25650           Alpha           :  0.00
25651           Beta            :  1.00
25652           Gamma           :  0.33
25653           Short-Range HF  :     T
25654
25655             Grid Information
25656             ----------------
25657          Grid used for XC integration:  medium
25658          Radial quadrature: Mura-Knowles
25659          Angular quadrature: Lebedev.
25660          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
25661          ---              ---------- --------- --------- ---------
25662          bq                  0.00        0           0.0         0
25663          Ne                  0.50       49           3.0       434
25664          Grid pruning is: on
25665          Number of quadrature shells:    49
25666          Spatial weights used:  Erf1
25667
25668          Convergence Information
25669          -----------------------
25670          Convergence aids based upon iterative change in
25671          total energy or number of iterations.
25672          Levelshifting, if invoked, occurs when the
25673          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
25674          DIIS, if invoked, will attempt to extrapolate
25675          using up to (NFOCK): 10 stored Fock matrices.
25676
25677                    Damping( 0%)  Levelshifting(0.5)       DIIS
25678                  --------------- ------------------- ---------------
25679          dE  on:    start            ASAP                start
25680          dE off:    2 iters         30 iters            30 iters
25681
25682
25683      Screening Tolerance Information
25684      -------------------------------
25685          Density screening/tol_rho: 1.00D-10
25686          AO Gaussian exp screening on grid/accAOfunc:  14
25687          CD Gaussian exp screening on grid/accCDfunc:  20
25688          XC Gaussian exp screening on grid/accXCfunc:  20
25689          Schwarz screening/accCoul: 1.00D-08
25690
25691
25692      Superposition of Atomic Density Guess
25693      -------------------------------------
25694
25695 Sum of atomic energies:        -128.50462544
25696
25697      Non-variational initial energy
25698      ------------------------------
25699
25700 Total energy =    -128.504625
25701 1-e energy   =    -182.542959
25702 2-e energy   =      54.038334
25703 HOMO         =      -0.852608
25704 LUMO         =       1.078252
25705
25706
25707      Symmetry analysis of molecular orbitals - initial
25708      -------------------------------------------------
25709
25710  Numbering of irreducible representations:
25711
25712     1 ag          2 au          3 b1g         4 b1u         5 b2g
25713     6 b2u         7 b3g         8 b3u
25714
25715  Orbital symmetries:
25716
25717     1 ag          2 ag          3 b1u         4 b3u         5 b2u
25718     6 b1u         7 b3u         8 b2u         9 ag         10 ag
25719    11 b2g        12 b3g        13 b1g        14 ag         15 ag
25720
25721   Time after variat. SCF:     92.7
25722   Time prior to 1st pass:     92.7
25723
25724 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
25725 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
25726 Max. records in memory =      9        Max. recs in file   = *********
25727
25728
25729           Memory utilization after 1st SCF pass:
25730           Heap Space remaining (MW):       13.00            12996024
25731          Stack Space remaining (MW):       13.11            13106992
25732
25733   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
25734 ---------------- ----- ----------------- --------- --------- ---------  ------
25735 d= 0,ls=0.0,diis     1   -128.8717874199 -1.29D+02  3.75D-03  4.10D-02    92.8
25736 d= 0,ls=0.0,diis     2   -128.8720851375 -2.98D-04  2.49D-03  2.87D-03    92.9
25737 d= 0,ls=0.0,diis     3   -128.8721385898 -5.35D-05  1.16D-03  2.11D-03    93.0
25738 d= 0,ls=0.0,diis     4   -128.8722914628 -1.53D-04  1.79D-06  4.45D-09    93.1
25739 d= 0,ls=0.0,diis     5   -128.8722914631 -3.41D-10  5.85D-08  5.71D-12    93.1
25740
25741
25742         Total DFT energy =     -128.872291463111
25743      One electron energy =     -182.441640442851
25744           Coulomb energy =       65.982333394643
25745    Exchange-Corr. energy =      -12.412984414903
25746 Nuclear repulsion energy =        0.000000000000
25747
25748 Numeric. integr. density =        9.999999373954
25749
25750     Total iterative time =      0.4s
25751
25752
25753
25754                  Occupations of the irreducible representations
25755                  ----------------------------------------------
25756
25757                     irrep           alpha         beta
25758                     --------     --------     --------
25759                     ag                2.0          2.0
25760                     au                0.0          0.0
25761                     b1g               0.0          0.0
25762                     b1u               1.0          1.0
25763                     b2g               0.0          0.0
25764                     b2u               1.0          1.0
25765                     b3g               0.0          0.0
25766                     b3u               1.0          1.0
25767
25768
25769                       DFT Final Molecular Orbital Analysis
25770                       ------------------------------------
25771
25772 Vector    1  Occ=2.000000D+00  E=-3.101300D+01  Symmetry=ag
25773              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 9.5D-03
25774   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25775  ----- ------------  ---------------      ----- ------------  ---------------
25776     1      0.999458  5 Ne s
25777
25778 Vector    2  Occ=2.000000D+00  E=-1.440055D+00  Symmetry=ag
25779              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 2.7D-01
25780   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25781  ----- ------------  ---------------      ----- ------------  ---------------
25782     2      0.572351  5 Ne s                  3      0.510686  5 Ne s
25783     1     -0.258758  5 Ne s
25784
25785 Vector    3  Occ=2.000000D+00  E=-5.402458D-01  Symmetry=b1u
25786              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 3.5D-01
25787   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25788  ----- ------------  ---------------      ----- ------------  ---------------
25789     6      0.804725  5 Ne pz                 9      0.329868  5 Ne pz
25790
25791 Vector    4  Occ=2.000000D+00  E=-5.402437D-01  Symmetry=b3u
25792              MO Center= -9.9D-17, -6.2D-10,  4.5D-18, r^2= 3.5D-01
25793   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25794  ----- ------------  ---------------      ----- ------------  ---------------
25795     4      0.804727  5 Ne px                 7      0.329866  5 Ne px
25796
25797 Vector    5  Occ=2.000000D+00  E=-5.402416D-01  Symmetry=b2u
25798              MO Center=  1.4D-20,  2.6D-27, -5.2D-29, r^2= 3.5D-01
25799   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25800  ----- ------------  ---------------      ----- ------------  ---------------
25801     5      0.804728  5 Ne py                 8      0.329863  5 Ne py
25802
25803 Vector    6  Occ=0.000000D+00  E= 8.145800D-01  Symmetry=b1u
25804              MO Center=  2.6D-18, -2.4D-10,  4.8D-16, r^2= 1.1D+00
25805   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25806  ----- ------------  ---------------      ----- ------------  ---------------
25807     9      1.076047  5 Ne pz                 6     -0.786835  5 Ne pz
25808
25809 Vector    7  Occ=0.000000D+00  E= 8.145871D-01  Symmetry=b3u
25810              MO Center=  1.5D-15, -2.4D-10, -4.7D-18, r^2= 1.1D+00
25811   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25812  ----- ------------  ---------------      ----- ------------  ---------------
25813     7      1.076048  5 Ne px                 4     -0.786833  5 Ne px
25814
25815 Vector    8  Occ=0.000000D+00  E= 8.145942D-01  Symmetry=b2u
25816              MO Center=  6.6D-22, -7.7D-27,  1.6D-21, r^2= 1.1D+00
25817   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25818  ----- ------------  ---------------      ----- ------------  ---------------
25819     8      1.076049  5 Ne py                 5     -0.786831  5 Ne py
25820
25821 Vector    9  Occ=0.000000D+00  E= 1.078606D+00  Symmetry=ag
25822              MO Center= -1.4D-15, -2.8D-40, -4.8D-16, r^2= 9.3D-01
25823   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25824  ----- ------------  ---------------      ----- ------------  ---------------
25825     3      2.630095  5 Ne s                  2     -1.475639  5 Ne s
25826    10     -0.549765  5 Ne dxx               13     -0.549766  5 Ne dyy
25827    15     -0.549764  5 Ne dzz
25828
25829 Vector   10  Occ=0.000000D+00  E= 2.651322D+00  Symmetry=ag
25830              MO Center=  5.3D-19, -6.3D-26,  3.0D-18, r^2= 4.1D-01
25831   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25832  ----- ------------  ---------------      ----- ------------  ---------------
25833    15      0.965927  5 Ne dzz               10     -0.707105  5 Ne dxx
25834    13     -0.258818  5 Ne dyy
25835
25836 Vector   11  Occ=0.000000D+00  E= 2.651322D+00  Symmetry=b2g
25837              MO Center= -2.6D-18, -9.7D-28,  1.3D-19, r^2= 4.1D-01
25838   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25839  ----- ------------  ---------------      ----- ------------  ---------------
25840    12      1.732051  5 Ne dxz
25841
25842 Vector   12  Occ=0.000000D+00  E= 2.651324D+00  Symmetry=b3g
25843              MO Center= -8.8D-20,  2.4D-10,  1.1D-20, r^2= 4.1D-01
25844   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25845  ----- ------------  ---------------      ----- ------------  ---------------
25846    14      1.732051  5 Ne dyz
25847
25848 Vector   13  Occ=0.000000D+00  E= 2.651326D+00  Symmetry=b1g
25849              MO Center= -6.7D-21,  8.5D-10,  7.7D-20, r^2= 4.1D-01
25850   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25851  ----- ------------  ---------------      ----- ------------  ---------------
25852    11      1.732051  5 Ne dxy
25853
25854 Vector   14  Occ=0.000000D+00  E= 2.651326D+00  Symmetry=ag
25855              MO Center=  5.6D-18,  1.5D-40,  2.8D-18, r^2= 4.1D-01
25856   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25857  ----- ------------  ---------------      ----- ------------  ---------------
25858    13      0.965924  5 Ne dyy               10     -0.707108  5 Ne dxx
25859    15     -0.258820  5 Ne dzz
25860
25861 Vector   15  Occ=0.000000D+00  E= 4.844711D+00  Symmetry=ag
25862              MO Center=  2.9D-18, -3.7D-42, -1.5D-17, r^2= 5.6D-01
25863   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
25864  ----- ------------  ---------------      ----- ------------  ---------------
25865     3      2.645268  5 Ne s                 10     -1.415030  5 Ne dxx
25866    13     -1.415031  5 Ne dyy               15     -1.415030  5 Ne dzz
25867     1     -0.439571  5 Ne s                  2      0.397109  5 Ne s
25868
25869
25870 center of mass
25871 --------------
25872 x =   0.00000000 y =   0.00000000 z =   0.00000000
25873
25874 moments of inertia (a.u.)
25875 ------------------
25876           0.000000000000           0.000000000000           0.000000000000
25877           0.000000000000           0.000000000000           0.000000000000
25878           0.000000000000           0.000000000000           0.000000000000
25879
25880     Multipole analysis of the density
25881     ---------------------------------
25882
25883     L   x y z        total         alpha         beta         nuclear
25884     -   - - -        -----         -----         ----         -------
25885     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
25886
25887     1   1 0 0      0.000000      0.000000      0.000000      0.000000
25888     1   0 1 0      0.000000      0.000000      0.000000      0.000000
25889     1   0 0 1      0.000000      0.000000      0.000000      0.000000
25890
25891     2   2 0 0     -3.194057     -1.597029     -1.597029      0.000000
25892     2   1 1 0      0.000000      0.000000      0.000000      0.000000
25893     2   1 0 1      0.000000      0.000000      0.000000      0.000000
25894     2   0 2 0     -3.194052     -1.597026     -1.597026      0.000000
25895     2   0 1 1      0.000000      0.000000      0.000000      0.000000
25896     2   0 0 2     -3.194063     -1.597032     -1.597032      0.000000
25897
25898  int_init: cando_txs set to always be  F
25899                                NWChem TDDFT Module
25900                                -------------------
25901
25902
25903            General Information
25904            -------------------
25905           No. of orbitals :    30
25906            Alpha orbitals :    15
25907             Beta orbitals :    15
25908        Alpha frozen cores :     0
25909         Beta frozen cores :     0
25910     Alpha frozen virtuals :     0
25911      Beta frozen virtuals :     0
25912         Spin multiplicity :     1
25913    Number of AO functions :    15
25914        Use of symmetry is : off
25915      Symmetry adaption is : on
25916         Schwarz screening : 0.10D-07
25917
25918              XC Information
25919              --------------
25920                 HSE03 Method XC Functional
25921              Hartree-Fock (Exact) Exchange   0.25
25922   PerdewBurkeErnzerhof Exchange Functional   1.00
25923              CAM-PBE96 Exchange Functional  -0.25
25924     Perdew 1991 LDA Correlation Functional   1.00 local
25925    PerdewBurkeErnz. Correlation Functional   1.00 non-local
25926
25927             TDDFT Information
25928             -----------------
25929          Calculation type : Tamm-Dancoff TDDFT
25930         Wavefunction type : Restricted singlets & triplets
25931          No. of electrons :    10
25932           Alpha electrons :     5
25933            Beta electrons :     5
25934              No. of roots :     1
25935          Max subspacesize :  4200
25936            Max iterations :   100
25937               Target root :     1
25938           Target symmetry : none
25939      Symmetry restriction : off
25940                 Algorithm : Optimal
25941        Davidson threshold : 0.10D-03
25942
25943            Memory Information
25944            ------------------
25945          Available GA space size is          26214175 doubles
25946          Available MA space size is          26213876 doubles
25947          Length of a trial vector is           50
25948          Algorithm : Incore multiple tensor contraction
25949          Estimated peak GA usage is            632525 doubles
25950          Estimated peak MA usage is               600 doubles
25951
25952    1 smallest eigenvalue differences (eV)
25953--------------------------------------------------------
25954  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
25955--------------------------------------------------------
25956    1    1    5    6 b3g      -0.540     0.815    36.867
25957--------------------------------------------------------
25958
25959  Entering Davidson iterations
25960  Restricted singlet excited states
25961
25962  Iter   NTrls   NConv    DeltaV     DeltaE      Time
25963  ----  ------  ------  ---------  ---------  ---------
25964    1      1       0     0.15E-01   0.10+100        0.2
25965    2      2       0     0.43E-01   0.13E-02        0.2
25966    3      3       0     0.29E-03   0.30E-02        0.2
25967    4      4       1     0.31E-07   0.27E-08        0.2
25968  ----  ------  ------  ---------  ---------  ---------
25969  Convergence criterion met
25970
25971  Ground state ag       -128.872291463111 a.u.
25972
25973  ----------------------------------------------------------------------------
25974  Root   1 singlet b3g            1.279910993 a.u.               34.8282 eV
25975  ----------------------------------------------------------------------------
25976     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
25977     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
25978     Transition Moments   YY  0.00000  YZ  0.00066  ZZ  0.00000
25979     Dipole Oscillator Strength                         0.00000
25980
25981     Occ.    3  b1u ---  Virt.    8  b2u    0.70632
25982     Occ.    5  b2u ---  Virt.    6  b1u   -0.70789
25983
25984              Target root =      1
25985          Target symmetry = none
25986      Ground state energy =   -128.872291463111
25987        Excitation energy =      1.279910992974
25988     Excited state energy =   -127.592380470137
25989
25990
25991    1 smallest eigenvalue differences (eV)
25992--------------------------------------------------------
25993  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
25994--------------------------------------------------------
25995    1    1    5    6 b3g      -0.540     0.815    36.867
25996--------------------------------------------------------
25997
25998  Entering Davidson iterations
25999  Restricted triplet excited states
26000
26001  Iter   NTrls   NConv    DeltaV     DeltaE      Time
26002  ----  ------  ------  ---------  ---------  ---------
26003    1      1       0     0.27E-01   0.10+100        0.2
26004    2      2       0     0.10E-01   0.26E-01        0.2
26005    3      3       0     0.35E-03   0.28E-04        0.2
26006    4      4       1     0.28E-10   0.39E-08        0.2
26007  ----  ------  ------  ---------  ---------  ---------
26008  Convergence criterion met
26009
26010  Ground state ag       -128.872291463111 a.u.
26011
26012  ----------------------------------------------------------------------------
26013  Root   1 triplet b3g            1.228395751 a.u.               33.4264 eV
26014  ----------------------------------------------------------------------------
26015     Transition Moments                    Spin forbidden
26016     Oscillator Strength                   Spin forbidden
26017
26018     Occ.    3  b1u ---  Virt.    8  b2u   -0.70697
26019     Occ.    5  b2u ---  Virt.    6  b1u   -0.70723
26020
26021              Target root =      1
26022          Target symmetry = none
26023      Ground state energy =   -128.872291463111
26024        Excitation energy =      1.228395750552
26025     Excited state energy =   -127.643895712559
26026
26027
26028 Task  times  cpu:        1.9s     wall:        1.9s
26029
26030
26031                                NWChem Input Module
26032                                -------------------
26033
26034
26035
26036                                 NWChem DFT Module
26037                                 -----------------
26038
26039
26040
26041
26042 Summary of "ao basis" -> "ao basis" (cartesian)
26043 ------------------------------------------------------------------------------
26044       Tag                 Description            Shells   Functions and Types
26045 ---------------- ------------------------------  ------  ---------------------
26046 Ne                      user specified              6       15   3s2p1d
26047
26048
26049      Symmetry analysis of basis
26050      --------------------------
26051
26052        ag          6
26053        au          0
26054        b1g         1
26055        b1u         2
26056        b2g         1
26057        b2u         2
26058        b3g         1
26059        b3u         2
26060
26061  int_init: cando_txs set to always be  F
26062  Caching 1-el integrals
26063
26064            General Information
26065            -------------------
26066          SCF calculation type: DFT
26067          Wavefunction type:  closed shell.
26068          No. of atoms     :     5
26069          No. of electrons :    10
26070           Alpha electrons :     5
26071            Beta electrons :     5
26072          Charge           :     0
26073          Spin multiplicity:     1
26074          Use of symmetry is: off; symmetry adaption is: on
26075          Maximum number of iterations:  30
26076          This is a Direct SCF calculation.
26077          AO basis - number of functions:    15
26078                     number of shells:     6
26079          Convergence on energy requested: 1.00D-06
26080          Convergence on density requested: 1.00D-05
26081          Convergence on gradient requested: 5.00D-04
26082
26083              XC Information
26084              --------------
26085                     CAM-S12g Method XC Functional
26086                     Hartree-Fock (Exact) Exchange  1.000
26087            CAM-S12g(GGA-part) Exchange Functional  1.000
26088            Perdew 1991 LDA Correlation Functional  1.000 local
26089           PerdewBurkeErnz. Correlation Functional  1.000 non-local
26090
26091           Range-Separation Parameters
26092           ---------------------------
26093           Alpha           :  0.00
26094           Beta            :  0.34
26095           Gamma           :  1.52
26096           Short-Range HF  :     F
26097
26098             Grid Information
26099             ----------------
26100          Grid used for XC integration:  medium
26101          Radial quadrature: Mura-Knowles
26102          Angular quadrature: Lebedev.
26103          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
26104          ---              ---------- --------- --------- ---------
26105          bq                  0.00        0           0.0         0
26106          Ne                  0.50       49           3.0       434
26107          Grid pruning is: on
26108          Number of quadrature shells:    49
26109          Spatial weights used:  Erf1
26110
26111          Convergence Information
26112          -----------------------
26113          Convergence aids based upon iterative change in
26114          total energy or number of iterations.
26115          Levelshifting, if invoked, occurs when the
26116          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
26117          DIIS, if invoked, will attempt to extrapolate
26118          using up to (NFOCK): 10 stored Fock matrices.
26119
26120                    Damping( 0%)  Levelshifting(0.5)       DIIS
26121                  --------------- ------------------- ---------------
26122          dE  on:    start            ASAP                start
26123          dE off:    2 iters         30 iters            30 iters
26124
26125
26126      Screening Tolerance Information
26127      -------------------------------
26128          Density screening/tol_rho: 1.00D-10
26129          AO Gaussian exp screening on grid/accAOfunc:  14
26130          CD Gaussian exp screening on grid/accCDfunc:  20
26131          XC Gaussian exp screening on grid/accXCfunc:  20
26132          Schwarz screening/accCoul: 1.00D-08
26133
26134
26135      Superposition of Atomic Density Guess
26136      -------------------------------------
26137
26138 Sum of atomic energies:        -128.50462544
26139
26140      Non-variational initial energy
26141      ------------------------------
26142
26143 Total energy =    -128.504625
26144 1-e energy   =    -182.542959
26145 2-e energy   =      54.038334
26146 HOMO         =      -0.852608
26147 LUMO         =       1.078252
26148
26149
26150      Symmetry analysis of molecular orbitals - initial
26151      -------------------------------------------------
26152
26153  Numbering of irreducible representations:
26154
26155     1 ag          2 au          3 b1g         4 b1u         5 b2g
26156     6 b2u         7 b3g         8 b3u
26157
26158  Orbital symmetries:
26159
26160     1 ag          2 ag          3 b1u         4 b3u         5 b2u
26161     6 b1u         7 b3u         8 b2u         9 ag         10 ag
26162    11 b2g        12 b3g        13 b1g        14 ag         15 ag
26163
26164   Time after variat. SCF:     94.6
26165   Time prior to 1st pass:     94.6
26166
26167 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
26168 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
26169 Max. records in memory =      9        Max. recs in file   = *********
26170
26171
26172           Memory utilization after 1st SCF pass:
26173           Heap Space remaining (MW):       13.00            12996024
26174          Stack Space remaining (MW):       13.11            13106992
26175
26176   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
26177 ---------------- ----- ----------------- --------- --------- ---------  ------
26178 d= 0,ls=0.0,diis     1   -128.8995399636 -1.29D+02  3.86D-03  5.15D-02    94.7
26179 d= 0,ls=0.0,diis     2   -128.9000289052 -4.89D-04  1.74D-03  1.52D-03    94.8
26180 d= 0,ls=0.0,diis     3   -128.9000616469 -3.27D-05  8.10D-04  1.04D-03    94.9
26181 d= 0,ls=0.0,diis     4   -128.9001360109 -7.44D-05  5.21D-06  2.08D-08    94.9
26182 d= 0,ls=0.0,diis     5   -128.9001360126 -1.74D-09  2.84D-07  1.30D-10    95.0
26183
26184
26185         Total DFT energy =     -128.900136012636
26186      One electron energy =     -182.458557749526
26187           Coulomb energy =       66.001312708428
26188    Exchange-Corr. energy =      -12.442890971537
26189 Nuclear repulsion energy =        0.000000000000
26190
26191 Numeric. integr. density =        9.999999376146
26192
26193     Total iterative time =      0.4s
26194
26195
26196
26197                  Occupations of the irreducible representations
26198                  ----------------------------------------------
26199
26200                     irrep           alpha         beta
26201                     --------     --------     --------
26202                     ag                2.0          2.0
26203                     au                0.0          0.0
26204                     b1g               0.0          0.0
26205                     b1u               1.0          1.0
26206                     b2g               0.0          0.0
26207                     b2u               1.0          1.0
26208                     b3g               0.0          0.0
26209                     b3u               1.0          1.0
26210
26211
26212                       DFT Final Molecular Orbital Analysis
26213                       ------------------------------------
26214
26215 Vector    1  Occ=2.000000D+00  E=-3.074194D+01  Symmetry=ag
26216              MO Center=  3.3D-19,  2.9D-13, -3.6D-20, r^2= 9.5D-03
26217   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26218  ----- ------------  ---------------      ----- ------------  ---------------
26219     1      0.999267  5 Ne s
26220
26221 Vector    2  Occ=2.000000D+00  E=-1.531126D+00  Symmetry=ag
26222              MO Center= -1.6D-17, -6.2D-11, -3.4D-17, r^2= 2.7D-01
26223   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26224  ----- ------------  ---------------      ----- ------------  ---------------
26225     2      0.571670  5 Ne s                  3      0.514194  5 Ne s
26226     1     -0.259497  5 Ne s
26227
26228 Vector    3  Occ=2.000000D+00  E=-6.153690D-01  Symmetry=b1u
26229              MO Center= -6.4D-35,  1.9D-33,  3.9D-17, r^2= 3.5D-01
26230   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26231  ----- ------------  ---------------      ----- ------------  ---------------
26232     6      0.805156  5 Ne pz                 9      0.329278  5 Ne pz
26233
26234 Vector    4  Occ=2.000000D+00  E=-6.153669D-01  Symmetry=b3u
26235              MO Center=  1.6D-17,  1.0D-32, -2.6D-35, r^2= 3.5D-01
26236   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26237  ----- ------------  ---------------      ----- ------------  ---------------
26238     4      0.805157  5 Ne px                 7      0.329276  5 Ne px
26239
26240 Vector    5  Occ=2.000000D+00  E=-6.153648D-01  Symmetry=b2u
26241              MO Center=  4.7D-18, -1.1D-10,  1.1D-17, r^2= 3.5D-01
26242   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26243  ----- ------------  ---------------      ----- ------------  ---------------
26244     5      0.805159  5 Ne py                 8      0.329274  5 Ne py
26245
26246 Vector    6  Occ=0.000000D+00  E= 8.699652D-01  Symmetry=b1u
26247              MO Center= -2.4D-18, -3.1D-10, -1.6D-15, r^2= 1.1D+00
26248   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26249  ----- ------------  ---------------      ----- ------------  ---------------
26250     9      1.076228  5 Ne pz                 6     -0.786394  5 Ne pz
26251
26252 Vector    7  Occ=0.000000D+00  E= 8.699723D-01  Symmetry=b3u
26253              MO Center= -2.3D-16, -3.1D-10,  4.6D-18, r^2= 1.1D+00
26254   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26255  ----- ------------  ---------------      ----- ------------  ---------------
26256     7      1.076229  5 Ne px                 4     -0.786392  5 Ne px
26257
26258 Vector    8  Occ=0.000000D+00  E= 8.699793D-01  Symmetry=b2u
26259              MO Center=  3.8D-21, -8.6D-13,  1.1D-21, r^2= 1.1D+00
26260   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26261  ----- ------------  ---------------      ----- ------------  ---------------
26262     8      1.076229  5 Ne py                 5     -0.786390  5 Ne py
26263
26264 Vector    9  Occ=0.000000D+00  E= 1.135500D+00  Symmetry=ag
26265              MO Center=  2.2D-16, -3.5D-10,  1.6D-15, r^2= 9.3D-01
26266   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26267  ----- ------------  ---------------      ----- ------------  ---------------
26268     3      2.641275  5 Ne s                  2     -1.474262  5 Ne s
26269    10     -0.555935  5 Ne dxx               13     -0.555936  5 Ne dyy
26270    15     -0.555933  5 Ne dzz
26271
26272 Vector   10  Occ=0.000000D+00  E= 2.723682D+00  Symmetry=ag
26273              MO Center=  9.8D-19,  3.8D-11, -1.2D-17, r^2= 4.1D-01
26274   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26275  ----- ------------  ---------------      ----- ------------  ---------------
26276    15      0.965927  5 Ne dzz               10     -0.707106  5 Ne dxx
26277    13     -0.258818  5 Ne dyy
26278
26279 Vector   11  Occ=0.000000D+00  E= 2.723682D+00  Symmetry=b2g
26280              MO Center=  2.4D-18,  1.2D-34, -4.6D-18, r^2= 4.1D-01
26281   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26282  ----- ------------  ---------------      ----- ------------  ---------------
26283    12      1.732051  5 Ne dxz
26284
26285 Vector   12  Occ=0.000000D+00  E= 2.723684D+00  Symmetry=b3g
26286              MO Center= -1.1D-27,  3.1D-10, -1.1D-17, r^2= 4.1D-01
26287   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26288  ----- ------------  ---------------      ----- ------------  ---------------
26289    14      1.732051  5 Ne dyz
26290
26291 Vector   13  Occ=0.000000D+00  E= 2.723686D+00  Symmetry=b1g
26292              MO Center= -5.4D-18,  3.1D-10, -1.4D-27, r^2= 4.1D-01
26293   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26294  ----- ------------  ---------------      ----- ------------  ---------------
26295    11      1.732051  5 Ne dxy
26296
26297 Vector   14  Occ=0.000000D+00  E= 2.723686D+00  Symmetry=ag
26298              MO Center=  1.1D-17,  4.8D-10,  1.5D-18, r^2= 4.1D-01
26299   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26300  ----- ------------  ---------------      ----- ------------  ---------------
26301    13      0.965925  5 Ne dyy               10     -0.707108  5 Ne dxx
26302    15     -0.258820  5 Ne dzz
26303
26304 Vector   15  Occ=0.000000D+00  E= 4.918170D+00  Symmetry=ag
26305              MO Center= -2.1D-18,  5.2D-12,  1.9D-17, r^2= 5.5D-01
26306   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26307  ----- ------------  ---------------      ----- ------------  ---------------
26308     3      2.633422  5 Ne s                 10     -1.412623  5 Ne dxx
26309    13     -1.412624  5 Ne dyy               15     -1.412622  5 Ne dzz
26310     1     -0.439581  5 Ne s                  2      0.403151  5 Ne s
26311
26312
26313 center of mass
26314 --------------
26315 x =   0.00000000 y =   0.00000000 z =   0.00000000
26316
26317 moments of inertia (a.u.)
26318 ------------------
26319           0.000000000000           0.000000000000           0.000000000000
26320           0.000000000000           0.000000000000           0.000000000000
26321           0.000000000000           0.000000000000           0.000000000000
26322
26323     Multipole analysis of the density
26324     ---------------------------------
26325
26326     L   x y z        total         alpha         beta         nuclear
26327     -   - - -        -----         -----         ----         -------
26328     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
26329
26330     1   1 0 0      0.000000      0.000000      0.000000      0.000000
26331     1   0 1 0      0.000000      0.000000      0.000000      0.000000
26332     1   0 0 1      0.000000      0.000000      0.000000      0.000000
26333
26334     2   2 0 0     -3.191507     -1.595754     -1.595754      0.000000
26335     2   1 1 0      0.000000      0.000000      0.000000      0.000000
26336     2   1 0 1      0.000000      0.000000      0.000000      0.000000
26337     2   0 2 0     -3.191502     -1.595751     -1.595751      0.000000
26338     2   0 1 1      0.000000      0.000000      0.000000      0.000000
26339     2   0 0 2     -3.191513     -1.595756     -1.595756      0.000000
26340
26341  int_init: cando_txs set to always be  F
26342                                NWChem TDDFT Module
26343                                -------------------
26344
26345
26346            General Information
26347            -------------------
26348           No. of orbitals :    30
26349            Alpha orbitals :    15
26350             Beta orbitals :    15
26351        Alpha frozen cores :     0
26352         Beta frozen cores :     0
26353     Alpha frozen virtuals :     0
26354      Beta frozen virtuals :     0
26355         Spin multiplicity :     1
26356    Number of AO functions :    15
26357        Use of symmetry is : off
26358      Symmetry adaption is : on
26359         Schwarz screening : 0.10D-07
26360
26361              XC Information
26362              --------------
26363              CAM-S12g Method XC Functional
26364              Hartree-Fock (Exact) Exchange   1.00
26365     CAM-S12g(GGA-part) Exchange Functional   1.00
26366     Perdew 1991 LDA Correlation Functional   1.00 local
26367    PerdewBurkeErnz. Correlation Functional   1.00 non-local
26368
26369             TDDFT Information
26370             -----------------
26371          Calculation type : Tamm-Dancoff TDDFT
26372         Wavefunction type : Restricted singlets & triplets
26373          No. of electrons :    10
26374           Alpha electrons :     5
26375            Beta electrons :     5
26376              No. of roots :     1
26377          Max subspacesize :  4200
26378            Max iterations :   100
26379               Target root :     1
26380           Target symmetry : none
26381      Symmetry restriction : off
26382                 Algorithm : Optimal
26383        Davidson threshold : 0.10D-03
26384
26385            Memory Information
26386            ------------------
26387          Available GA space size is          26214175 doubles
26388          Available MA space size is          26213876 doubles
26389          Length of a trial vector is           50
26390          Algorithm : Incore multiple tensor contraction
26391          Estimated peak GA usage is            632525 doubles
26392          Estimated peak MA usage is               600 doubles
26393
26394    1 smallest eigenvalue differences (eV)
26395--------------------------------------------------------
26396  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
26397--------------------------------------------------------
26398    1    1    5    6 b3g      -0.615     0.870    40.418
26399--------------------------------------------------------
26400
26401  Entering Davidson iterations
26402  Restricted singlet excited states
26403
26404  Iter   NTrls   NConv    DeltaV     DeltaE      Time
26405  ----  ------  ------  ---------  ---------  ---------
26406    1      1       0     0.20E-01   0.10+100        0.2
26407    2      2       0     0.44E-01   0.14E-02        0.2
26408    3      3       0     0.22E-02   0.61E-02        0.2
26409    4      4       1     0.11E-08   0.15E-06        0.2
26410  ----  ------  ------  ---------  ---------  ---------
26411  Convergence criterion met
26412
26413  Ground state ag       -128.900136012636 a.u.
26414
26415  ----------------------------------------------------------------------------
26416  Root   1 singlet b3g            1.287677161 a.u.               35.0395 eV
26417  ----------------------------------------------------------------------------
26418     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
26419     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
26420     Transition Moments   YY  0.00000  YZ  0.00038  ZZ  0.00000
26421     Dipole Oscillator Strength                         0.00000
26422
26423     Occ.    3  b1u ---  Virt.    8  b2u    0.70666
26424     Occ.    5  b2u ---  Virt.    6  b1u   -0.70756
26425
26426              Target root =      1
26427          Target symmetry = none
26428      Ground state energy =   -128.900136012636
26429        Excitation energy =      1.287677160965
26430     Excited state energy =   -127.612458851671
26431
26432
26433    1 smallest eigenvalue differences (eV)
26434--------------------------------------------------------
26435  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
26436--------------------------------------------------------
26437    1    1    5    6 b3g      -0.615     0.870    40.418
26438--------------------------------------------------------
26439
26440  Entering Davidson iterations
26441  Restricted triplet excited states
26442
26443  Iter   NTrls   NConv    DeltaV     DeltaE      Time
26444  ----  ------  ------  ---------  ---------  ---------
26445    1      1       0     0.23E-01   0.10+100        0.2
26446    2      2       0     0.23E-01   0.22E-01        0.2
26447    3      3       0     0.17E-02   0.98E-04        0.2
26448    4      4       1     0.18E-09   0.97E-07        0.2
26449  ----  ------  ------  ---------  ---------  ---------
26450  Convergence criterion met
26451
26452  Ground state ag       -128.900136012636 a.u.
26453
26454  ----------------------------------------------------------------------------
26455  Root   1 triplet b3g            1.242625598 a.u.               33.8136 eV
26456  ----------------------------------------------------------------------------
26457     Transition Moments                    Spin forbidden
26458     Oscillator Strength                   Spin forbidden
26459
26460     Occ.    3  b1u ---  Virt.    8  b2u   -0.70696
26461     Occ.    5  b2u ---  Virt.    6  b1u   -0.70726
26462
26463              Target root =      1
26464          Target symmetry = none
26465      Ground state energy =   -128.900136012636
26466        Excitation energy =      1.242625597956
26467     Excited state energy =   -127.657510414679
26468
26469
26470 Task  times  cpu:        1.8s     wall:        1.8s
26471
26472
26473                                NWChem Input Module
26474                                -------------------
26475
26476
26477
26478                                 NWChem DFT Module
26479                                 -----------------
26480
26481
26482
26483
26484 Summary of "ao basis" -> "ao basis" (cartesian)
26485 ------------------------------------------------------------------------------
26486       Tag                 Description            Shells   Functions and Types
26487 ---------------- ------------------------------  ------  ---------------------
26488 Ne                      user specified              6       15   3s2p1d
26489
26490
26491      Symmetry analysis of basis
26492      --------------------------
26493
26494        ag          6
26495        au          0
26496        b1g         1
26497        b1u         2
26498        b2g         1
26499        b2u         2
26500        b3g         1
26501        b3u         2
26502
26503  int_init: cando_txs set to always be  F
26504  Caching 1-el integrals
26505
26506            General Information
26507            -------------------
26508          SCF calculation type: DFT
26509          Wavefunction type:  closed shell.
26510          No. of atoms     :     5
26511          No. of electrons :    10
26512           Alpha electrons :     5
26513            Beta electrons :     5
26514          Charge           :     0
26515          Spin multiplicity:     1
26516          Use of symmetry is: off; symmetry adaption is: on
26517          Maximum number of iterations:  30
26518          This is a Direct SCF calculation.
26519          AO basis - number of functions:    15
26520                     number of shells:     6
26521          Convergence on energy requested: 1.00D-06
26522          Convergence on density requested: 1.00D-05
26523          Convergence on gradient requested: 5.00D-04
26524
26525              XC Information
26526              --------------
26527                     CAM-S12h Method XC Functional
26528                     Hartree-Fock (Exact) Exchange  1.000
26529            CAM-S12h(GGA-part) Exchange Functional  1.000
26530            Perdew 1991 LDA Correlation Functional  1.000 local
26531           PerdewBurkeErnz. Correlation Functional  1.000 non-local
26532
26533           Range-Separation Parameters
26534           ---------------------------
26535           Alpha           :  0.25
26536           Beta            :  0.11
26537           Gamma           :  0.49
26538           Short-Range HF  :     F
26539
26540             Grid Information
26541             ----------------
26542          Grid used for XC integration:  medium
26543          Radial quadrature: Mura-Knowles
26544          Angular quadrature: Lebedev.
26545          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
26546          ---              ---------- --------- --------- ---------
26547          bq                  0.00        0           0.0         0
26548          Ne                  0.50       49           3.0       434
26549          Grid pruning is: on
26550          Number of quadrature shells:    49
26551          Spatial weights used:  Erf1
26552
26553          Convergence Information
26554          -----------------------
26555          Convergence aids based upon iterative change in
26556          total energy or number of iterations.
26557          Levelshifting, if invoked, occurs when the
26558          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
26559          DIIS, if invoked, will attempt to extrapolate
26560          using up to (NFOCK): 10 stored Fock matrices.
26561
26562                    Damping( 0%)  Levelshifting(0.5)       DIIS
26563                  --------------- ------------------- ---------------
26564          dE  on:    start            ASAP                start
26565          dE off:    2 iters         30 iters            30 iters
26566
26567
26568      Screening Tolerance Information
26569      -------------------------------
26570          Density screening/tol_rho: 1.00D-10
26571          AO Gaussian exp screening on grid/accAOfunc:  14
26572          CD Gaussian exp screening on grid/accCDfunc:  20
26573          XC Gaussian exp screening on grid/accXCfunc:  20
26574          Schwarz screening/accCoul: 1.00D-08
26575
26576
26577      Superposition of Atomic Density Guess
26578      -------------------------------------
26579
26580 Sum of atomic energies:        -128.50462544
26581
26582      Non-variational initial energy
26583      ------------------------------
26584
26585 Total energy =    -128.504625
26586 1-e energy   =    -182.542959
26587 2-e energy   =      54.038334
26588 HOMO         =      -0.852608
26589 LUMO         =       1.078252
26590
26591
26592      Symmetry analysis of molecular orbitals - initial
26593      -------------------------------------------------
26594
26595  Numbering of irreducible representations:
26596
26597     1 ag          2 au          3 b1g         4 b1u         5 b2g
26598     6 b2u         7 b3g         8 b3u
26599
26600  Orbital symmetries:
26601
26602     1 ag          2 ag          3 b1u         4 b3u         5 b2u
26603     6 b1u         7 b3u         8 b2u         9 ag         10 ag
26604    11 b2g        12 b3g        13 b1g        14 ag         15 ag
26605
26606   Time after variat. SCF:     96.5
26607   Time prior to 1st pass:     96.5
26608
26609 Grid_pts file          = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
26610 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
26611 Max. records in memory =      9        Max. recs in file   = *********
26612
26613
26614           Memory utilization after 1st SCF pass:
26615           Heap Space remaining (MW):       13.00            12996024
26616          Stack Space remaining (MW):       13.11            13106992
26617
26618   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
26619 ---------------- ----- ----------------- --------- --------- ---------  ------
26620 d= 0,ls=0.0,diis     1   -128.9180062019 -1.29D+02  4.45D-03  2.92D-02    96.5
26621 d= 0,ls=0.0,diis     2   -128.9183226102 -3.16D-04  2.35D-03  3.56D-03    96.6
26622 d= 0,ls=0.0,diis     3   -128.9184796481 -1.57D-04  9.11D-04  1.30D-03    96.7
26623 d= 0,ls=0.0,diis     4   -128.9185730480 -9.34D-05  5.23D-06  4.43D-08    96.8
26624 d= 0,ls=0.0,diis     5   -128.9185730511 -3.10D-09  7.85D-08  9.75D-12    96.9
26625
26626
26627         Total DFT energy =     -128.918573051139
26628      One electron energy =     -182.410206930218
26629           Coulomb energy =       65.947561232180
26630    Exchange-Corr. energy =      -12.455927353102
26631 Nuclear repulsion energy =        0.000000000000
26632
26633 Numeric. integr. density =        9.999999368888
26634
26635     Total iterative time =      0.4s
26636
26637
26638
26639                  Occupations of the irreducible representations
26640                  ----------------------------------------------
26641
26642                     irrep           alpha         beta
26643                     --------     --------     --------
26644                     ag                2.0          2.0
26645                     au                0.0          0.0
26646                     b1g               0.0          0.0
26647                     b1u               1.0          1.0
26648                     b2g               0.0          0.0
26649                     b2u               1.0          1.0
26650                     b3g               0.0          0.0
26651                     b3u               1.0          1.0
26652
26653
26654                       DFT Final Molecular Orbital Analysis
26655                       ------------------------------------
26656
26657 Vector    1  Occ=2.000000D+00  E=-3.109816D+01  Symmetry=ag
26658              MO Center= -5.6D-20,  2.8D-13, -1.1D-19, r^2= 9.5D-03
26659   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26660  ----- ------------  ---------------      ----- ------------  ---------------
26661     1      0.999702  5 Ne s
26662
26663 Vector    2  Occ=2.000000D+00  E=-1.523528D+00  Symmetry=ag
26664              MO Center= -1.9D-17, -6.0D-11, -2.8D-17, r^2= 2.7D-01
26665   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26666  ----- ------------  ---------------      ----- ------------  ---------------
26667     2      0.573146  5 Ne s                  3      0.512891  5 Ne s
26668     1     -0.258964  5 Ne s
26669
26670 Vector    3  Occ=2.000000D+00  E=-6.093295D-01  Symmetry=b1u
26671              MO Center= -3.8D-18, -1.1D-10,  9.9D-17, r^2= 3.5D-01
26672   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26673  ----- ------------  ---------------      ----- ------------  ---------------
26674     6      0.803735  5 Ne pz                 9      0.331221  5 Ne pz
26675
26676 Vector    4  Occ=2.000000D+00  E=-6.093274D-01  Symmetry=b3u
26677              MO Center=  5.7D-17, -1.3D-10,  4.0D-18, r^2= 3.5D-01
26678   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26679  ----- ------------  ---------------      ----- ------------  ---------------
26680     4      0.803736  5 Ne px                 7      0.331219  5 Ne px
26681
26682 Vector    5  Occ=2.000000D+00  E=-6.093253D-01  Symmetry=b2u
26683              MO Center= -4.8D-18, -9.9D-11,  8.4D-18, r^2= 3.5D-01
26684   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26685  ----- ------------  ---------------      ----- ------------  ---------------
26686     5      0.803738  5 Ne py                 8      0.331216  5 Ne py
26687
26688 Vector    6  Occ=0.000000D+00  E= 8.686517D-01  Symmetry=b1u
26689              MO Center= -2.2D-34, -1.6D-34, -5.1D-18, r^2= 1.1D+00
26690   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26691  ----- ------------  ---------------      ----- ------------  ---------------
26692     9      1.075632  5 Ne pz                 6     -0.787846  5 Ne pz
26693
26694 Vector    7  Occ=0.000000D+00  E= 8.686588D-01  Symmetry=b3u
26695              MO Center=  3.7D-16, -3.0D-10,  3.7D-18, r^2= 1.1D+00
26696   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26697  ----- ------------  ---------------      ----- ------------  ---------------
26698     7      1.075632  5 Ne px                 4     -0.787844  5 Ne px
26699
26700 Vector    8  Occ=0.000000D+00  E= 8.686658D-01  Symmetry=b2u
26701              MO Center=  1.4D-22, -8.9D-13, -4.3D-28, r^2= 1.1D+00
26702   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26703  ----- ------------  ---------------      ----- ------------  ---------------
26704     8      1.075633  5 Ne py                 5     -0.787843  5 Ne py
26705
26706 Vector    9  Occ=0.000000D+00  E= 1.129118D+00  Symmetry=ag
26707              MO Center= -3.7D-16, -3.6D-10, -4.2D-17, r^2= 9.3D-01
26708   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26709  ----- ------------  ---------------      ----- ------------  ---------------
26710     3      2.637176  5 Ne s                  2     -1.474450  5 Ne s
26711    10     -0.553487  5 Ne dxx               13     -0.553489  5 Ne dyy
26712    15     -0.553486  5 Ne dzz
26713
26714 Vector   10  Occ=0.000000D+00  E= 2.720294D+00  Symmetry=ag
26715              MO Center= -1.9D-17,  3.8D-11, -3.1D-17, r^2= 4.1D-01
26716   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26717  ----- ------------  ---------------      ----- ------------  ---------------
26718    15      0.965927  5 Ne dzz               10     -0.707106  5 Ne dxx
26719    13     -0.258818  5 Ne dyy
26720
26721 Vector   11  Occ=0.000000D+00  E= 2.720294D+00  Symmetry=b2g
26722              MO Center=  3.9D-18, -9.7D-27, -7.7D-18, r^2= 4.1D-01
26723   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26724  ----- ------------  ---------------      ----- ------------  ---------------
26725    12      1.732051  5 Ne dxz
26726
26727 Vector   12  Occ=0.000000D+00  E= 2.720296D+00  Symmetry=b3g
26728              MO Center= -4.7D-20,  1.1D-10, -8.3D-18, r^2= 4.1D-01
26729   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26730  ----- ------------  ---------------      ----- ------------  ---------------
26731    14      1.732051  5 Ne dyz
26732
26733 Vector   13  Occ=0.000000D+00  E= 2.720298D+00  Symmetry=b1g
26734              MO Center=  4.8D-18,  4.3D-10,  3.6D-20, r^2= 4.1D-01
26735   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26736  ----- ------------  ---------------      ----- ------------  ---------------
26737    11      1.732051  5 Ne dxy
26738
26739 Vector   14  Occ=0.000000D+00  E= 2.720298D+00  Symmetry=ag
26740              MO Center= -2.7D-17,  4.8D-10,  7.5D-18, r^2= 4.1D-01
26741   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26742  ----- ------------  ---------------      ----- ------------  ---------------
26743    13      0.965925  5 Ne dyy               10     -0.707108  5 Ne dxx
26744    15     -0.258820  5 Ne dzz
26745
26746 Vector   15  Occ=0.000000D+00  E= 4.919086D+00  Symmetry=ag
26747              MO Center=  3.4D-18,  4.0D-12, -7.2D-21, r^2= 5.5D-01
26748   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
26749  ----- ------------  ---------------      ----- ------------  ---------------
26750     3      2.637779  5 Ne s                 10     -1.413582  5 Ne dxx
26751    13     -1.413583  5 Ne dyy               15     -1.413582  5 Ne dzz
26752     1     -0.438905  5 Ne s                  2      0.400375  5 Ne s
26753
26754
26755 center of mass
26756 --------------
26757 x =   0.00000000 y =   0.00000000 z =   0.00000000
26758
26759 moments of inertia (a.u.)
26760 ------------------
26761           0.000000000000           0.000000000000           0.000000000000
26762           0.000000000000           0.000000000000           0.000000000000
26763           0.000000000000           0.000000000000           0.000000000000
26764
26765     Multipole analysis of the density
26766     ---------------------------------
26767
26768     L   x y z        total         alpha         beta         nuclear
26769     -   - - -        -----         -----         ----         -------
26770     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
26771
26772     1   1 0 0      0.000000      0.000000      0.000000      0.000000
26773     1   0 1 0      0.000000      0.000000      0.000000      0.000000
26774     1   0 0 1      0.000000      0.000000      0.000000      0.000000
26775
26776     2   2 0 0     -3.201132     -1.600566     -1.600566      0.000000
26777     2   1 1 0      0.000000      0.000000      0.000000      0.000000
26778     2   1 0 1      0.000000      0.000000      0.000000      0.000000
26779     2   0 2 0     -3.201127     -1.600563     -1.600563      0.000000
26780     2   0 1 1      0.000000      0.000000      0.000000      0.000000
26781     2   0 0 2     -3.201138     -1.600569     -1.600569      0.000000
26782
26783  int_init: cando_txs set to always be  F
26784                                NWChem TDDFT Module
26785                                -------------------
26786
26787
26788            General Information
26789            -------------------
26790           No. of orbitals :    30
26791            Alpha orbitals :    15
26792             Beta orbitals :    15
26793        Alpha frozen cores :     0
26794         Beta frozen cores :     0
26795     Alpha frozen virtuals :     0
26796      Beta frozen virtuals :     0
26797         Spin multiplicity :     1
26798    Number of AO functions :    15
26799        Use of symmetry is : off
26800      Symmetry adaption is : on
26801         Schwarz screening : 0.10D-07
26802
26803              XC Information
26804              --------------
26805              CAM-S12h Method XC Functional
26806              Hartree-Fock (Exact) Exchange   1.00
26807     CAM-S12h(GGA-part) Exchange Functional   1.00
26808     Perdew 1991 LDA Correlation Functional   1.00 local
26809    PerdewBurkeErnz. Correlation Functional   1.00 non-local
26810
26811             TDDFT Information
26812             -----------------
26813          Calculation type : Tamm-Dancoff TDDFT
26814         Wavefunction type : Restricted singlets & triplets
26815          No. of electrons :    10
26816           Alpha electrons :     5
26817            Beta electrons :     5
26818              No. of roots :     1
26819          Max subspacesize :  4200
26820            Max iterations :   100
26821               Target root :     1
26822           Target symmetry : none
26823      Symmetry restriction : off
26824                 Algorithm : Optimal
26825        Davidson threshold : 0.10D-03
26826
26827            Memory Information
26828            ------------------
26829          Available GA space size is          26214175 doubles
26830          Available MA space size is          26213876 doubles
26831          Length of a trial vector is           50
26832          Algorithm : Incore multiple tensor contraction
26833          Estimated peak GA usage is            632525 doubles
26834          Estimated peak MA usage is               600 doubles
26835
26836    1 smallest eigenvalue differences (eV)
26837--------------------------------------------------------
26838  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
26839--------------------------------------------------------
26840    1    1    5    6 b3g      -0.609     0.869    40.218
26841--------------------------------------------------------
26842
26843  Entering Davidson iterations
26844  Restricted singlet excited states
26845
26846  Iter   NTrls   NConv    DeltaV     DeltaE      Time
26847  ----  ------  ------  ---------  ---------  ---------
26848    1      1       0     0.17E-01   0.10+100        0.2
26849    2      2       0     0.46E-01   0.14E-02        0.2
26850    3      3       0     0.99E-03   0.57E-02        0.2
26851    4      4       1     0.16E-08   0.30E-07        0.2
26852  ----  ------  ------  ---------  ---------  ---------
26853  Convergence criterion met
26854
26855  Ground state ag       -128.918573051139 a.u.
26856
26857  ----------------------------------------------------------------------------
26858  Root   1 singlet b3g            1.280114714 a.u.               34.8337 eV
26859  ----------------------------------------------------------------------------
26860     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
26861     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
26862     Transition Moments   YY  0.00000  YZ  0.00040  ZZ  0.00000
26863     Dipole Oscillator Strength                         0.00000
26864
26865     Occ.    3  b1u ---  Virt.    8  b2u    0.70663
26866     Occ.    5  b2u ---  Virt.    6  b1u   -0.70758
26867
26868              Target root =      1
26869          Target symmetry = none
26870      Ground state energy =   -128.918573051139
26871        Excitation energy =      1.280114713694
26872     Excited state energy =   -127.638458337446
26873
26874
26875    1 smallest eigenvalue differences (eV)
26876--------------------------------------------------------
26877  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
26878--------------------------------------------------------
26879    1    1    5    6 b3g      -0.609     0.869    40.218
26880--------------------------------------------------------
26881
26882  Entering Davidson iterations
26883  Restricted triplet excited states
26884
26885  Iter   NTrls   NConv    DeltaV     DeltaE      Time
26886  ----  ------  ------  ---------  ---------  ---------
26887    1      1       0     0.24E-01   0.10+100        0.2
26888    2      2       0     0.36E-01   0.23E-01        0.2
26889    3      3       0     0.22E-02   0.31E-03        0.2
26890    4      4       1     0.17E-09   0.16E-06        0.2
26891  ----  ------  ------  ---------  ---------  ---------
26892  Convergence criterion met
26893
26894  Ground state ag       -128.918573051139 a.u.
26895
26896  ----------------------------------------------------------------------------
26897  Root   1 triplet b3g            1.234095986 a.u.               33.5815 eV
26898  ----------------------------------------------------------------------------
26899     Transition Moments                    Spin forbidden
26900     Oscillator Strength                   Spin forbidden
26901
26902     Occ.    3  b1u ---  Virt.    8  b2u   -0.70696
26903     Occ.    5  b2u ---  Virt.    6  b1u   -0.70725
26904
26905              Target root =      1
26906          Target symmetry = none
26907      Ground state energy =   -128.918573051139
26908        Excitation energy =      1.234095986103
26909     Excited state energy =   -127.684477065037
26910
26911
26912 Task  times  cpu:        1.8s     wall:        1.8s
26913 Summary of allocated global arrays
26914-----------------------------------
26915  No active global arrays
26916
26917
26918
26919                         GA Statistics for process    0
26920                         ------------------------------
26921
26922       create   destroy   get      put      acc     scatter   gather  read&inc
26923calls: 2.15e+04 2.15e+04 1.55e+06 1.79e+05 3.10e+05 1601        0     3.07e+04
26924number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00
26925bytes total:             2.53e+08 3.62e+07 7.85e+07 2.88e+06 0.00e+00 2.46e+05
26926bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
26927Max memory consumed for GA by this process: 3383800 bytes
26928MA_summarize_allocated_blocks: starting scan ...
26929MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
26930MA usage statistics:
26931
26932	allocation statistics:
26933					      heap	     stack
26934					      ----	     -----
26935	current number of blocks	         0	         0
26936	maximum number of blocks	        24	        48
26937	current total bytes		         0	         0
26938	maximum total bytes		   1944840	  22510312
26939	maximum total K-bytes		      1945	     22511
26940	maximum total M-bytes		         2	        23
26941
26942
26943                                NWChem Input Module
26944                                -------------------
26945
26946
26947
26948
26949
26950                                     CITATION
26951                                     --------
26952                Please cite the following reference when publishing
26953                           results obtained with NWChem:
26954
26955                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
26956              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
26957                        E. Apra, T.L. Windus, W.A. de Jong
26958                 "NWChem: a comprehensive and scalable open-source
26959                  solution for large scale molecular simulations"
26960                      Comput. Phys. Commun. 181, 1477 (2010)
26961                           doi:10.1016/j.cpc.2010.04.018
26962
26963                              AUTHORS & CONTRIBUTORS
26964                              ----------------------
26965          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
26966       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
26967        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
26968     F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin,
26969        P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
26970     R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
26971       V. Tipparaju, M. Krishnan, B. E. Van Kuiken,  A. Vazquez-Mayagoitia,
26972        L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
26973      L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
26974   K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
26975       D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
26976        K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
26977   B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long,
26978        B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann,
26979      G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong,
26980                                     Z. Zhang.
26981
26982 Total times  cpu:       98.3s     wall:       98.8s
26983