615
637
Reference EOM wfn= ROHF
616
638
Memory (Mbytes) = 256.0
623
647
CCEOM parameters:
624
648
-----------------
625
649
States sought per irrep = A1 0, A2 0, B1 1, B2 0,
626
Max. number of iterations = 80
627
Vectors stored per root = 6
650
Max. number of iterations = 320
651
Vectors stored per root = 12
628
652
Print HbarSS iterations? = 0
629
653
Excitation range for HBarSS = 2
630
Eigenvalue tolerance = 1.0e-06
631
Residual vector tolerance = 1.0e-07
654
Eigenvalue tolerance = 1.0e-08
655
Eigenvalue toleranceSS = 1.0e-06
656
Residual vector tolerance = 1.0e-06
657
Residual vector toleranceSS = 1.0e-06
632
658
Complex tolerance = 1.0e-12
633
Root for properties = 0
634
Save all R vectors = 0
659
Root for properties = 1
635
660
Sym of state for properties = A1
636
661
Guess vectors taken from = SINGLES
663
Collapse with last vector = YES
667
Fae dot Fae total 3665.7889234058
668
Fmi dot Fmi total 907.2678973507
669
Fme dot Fme total 0.0034157802
670
WMBIJ dot WMBIJ total 1.4752674416
671
Wmbij dot Wmbij total 0.9993412789
672
WMbIj dot WMbIj total 3.0828334804
673
WmBiJ dot WmBiJ total 3.1102906182
639
674
Symmetry of ground state: B1
640
675
Symmetry of excited state: B1
641
676
Symmetry of right eigenvector: A1
642
Obtaining initial guess from singles-singles block of Hbar...Done.
644
Iter=1 L=1 Root EOM Energy Delta E Res. Norm Conv?
645
1 0.5244675723 5.24e-01 1.36e-01 N
646
Iter=2 L=2 Root EOM Energy Delta E Res. Norm Conv?
647
1 0.4678544014 -5.66e-02 5.37e-02 N
648
Iter=3 L=3 Root EOM Energy Delta E Res. Norm Conv?
649
1 0.4601005041 -7.75e-03 3.35e-02 N
650
Iter=4 L=4 Root EOM Energy Delta E Res. Norm Conv?
651
1 0.4543023180 -5.80e-03 2.23e-02 N
652
Iter=5 L=5 Root EOM Energy Delta E Res. Norm Conv?
653
1 0.4521270049 -2.18e-03 1.51e-02 N
654
Iter=6 L=6 Root EOM Energy Delta E Res. Norm Conv?
655
1 0.4513061600 -8.21e-04 1.11e-02 N
656
Iter=7 L=1 Root EOM Energy Delta E Res. Norm Conv?
657
1 0.4513061600 -5.55e-17 1.11e-02 N
658
Iter=8 L=2 Root EOM Energy Delta E Res. Norm Conv?
659
1 0.4509470201 -3.59e-04 8.09e-03 N
660
Iter=9 L=3 Root EOM Energy Delta E Res. Norm Conv?
661
1 0.4506828625 -2.64e-04 5.34e-03 N
662
Iter=10 L=4 Root EOM Energy Delta E Res. Norm Conv?
663
1 0.4505677261 -1.15e-04 4.09e-03 N
664
Iter=11 L=5 Root EOM Energy Delta E Res. Norm Conv?
665
1 0.4504992254 -6.85e-05 2.36e-03 N
666
Iter=12 L=6 Root EOM Energy Delta E Res. Norm Conv?
667
1 0.4505095521 1.03e-05 1.69e-03 N
668
Iter=13 L=1 Root EOM Energy Delta E Res. Norm Conv?
669
1 0.4505095521 -3.89e-16 1.69e-03 N
670
Iter=14 L=2 Root EOM Energy Delta E Res. Norm Conv?
671
1 0.4504702418 -3.93e-05 9.42e-04 N
672
Iter=15 L=3 Root EOM Energy Delta E Res. Norm Conv?
673
1 0.4504652553 -4.99e-06 6.08e-04 N
674
Iter=16 L=4 Root EOM Energy Delta E Res. Norm Conv?
675
1 0.4504680530 2.80e-06 3.71e-04 N
676
Iter=17 L=5 Root EOM Energy Delta E Res. Norm Conv?
677
1 0.4504628908 -5.16e-06 1.91e-04 N
678
Iter=18 L=6 Root EOM Energy Delta E Res. Norm Conv?
679
1 0.4504636746 7.84e-07 1.42e-04 N
680
Iter=19 L=1 Root EOM Energy Delta E Res. Norm Conv?
681
1 0.4504636746 -3.33e-16 1.42e-04 N
682
Iter=20 L=2 Root EOM Energy Delta E Res. Norm Conv?
683
1 0.4504626254 -1.05e-06 1.05e-04 N
684
Iter=21 L=3 Root EOM Energy Delta E Res. Norm Conv?
685
1 0.4504627380 1.13e-07 7.02e-05 N
686
Iter=22 L=4 Root EOM Energy Delta E Res. Norm Conv?
687
1 0.4504624044 -3.34e-07 5.08e-05 N
688
Iter=23 L=5 Root EOM Energy Delta E Res. Norm Conv?
689
1 0.4504621754 -2.29e-07 2.99e-05 N
690
Iter=24 L=6 Root EOM Energy Delta E Res. Norm Conv?
691
1 0.4504625670 3.92e-07 2.01e-05 N
692
Iter=25 L=1 Root EOM Energy Delta E Res. Norm Conv?
693
1 0.4504625670 5.55e-17 2.01e-05 N
694
Iter=26 L=2 Root EOM Energy Delta E Res. Norm Conv?
695
1 0.4504621771 -3.90e-07 1.06e-05 N
696
Iter=27 L=3 Root EOM Energy Delta E Res. Norm Conv?
697
1 0.4504621697 -7.34e-09 6.45e-06 N
698
Iter=28 L=4 Root EOM Energy Delta E Res. Norm Conv?
699
1 0.4504622036 3.38e-08 3.88e-06 N
700
Iter=29 L=5 Root EOM Energy Delta E Res. Norm Conv?
701
1 0.4504621554 -4.82e-08 1.90e-06 N
702
Iter=30 L=6 Root EOM Energy Delta E Res. Norm Conv?
703
1 0.4504621647 9.29e-09 1.40e-06 N
704
Iter=31 L=1 Root EOM Energy Delta E Res. Norm Conv?
705
1 0.4504621647 2.22e-16 1.40e-06 N
706
Iter=32 L=2 Root EOM Energy Delta E Res. Norm Conv?
707
1 0.4504621529 -1.18e-08 1.04e-06 N
708
Iter=33 L=3 Root EOM Energy Delta E Res. Norm Conv?
709
1 0.4504621558 2.94e-09 6.99e-07 N
710
Iter=34 L=4 Root EOM Energy Delta E Res. Norm Conv?
711
1 0.4504621506 -5.22e-09 5.21e-07 N
712
Iter=35 L=5 Root EOM Energy Delta E Res. Norm Conv?
713
1 0.4504621490 -1.56e-09 3.14e-07 N
714
Iter=36 L=6 Root EOM Energy Delta E Res. Norm Conv?
715
1 0.4504621528 3.76e-09 1.95e-07 N
716
Iter=37 L=1 Root EOM Energy Delta E Res. Norm Conv?
717
1 0.4504621528 1.11e-16 1.95e-07 N
718
Iter=38 L=2 Root EOM Energy Delta E Res. Norm Conv?
719
1 0.4504621491 -3.68e-09 8.99e-08 Y
720
Collapsing to only 1 vectors.
677
Obtaining initial guess from singles-singles block of Hbar...SigmaSS, D(norm sigma)= 1.4062821289
678
SigmaSS, D(norm sigma)= 0.5292860498
679
SigmaSS, D(norm sigma)= -1.2954088827
680
SigmaSS, D(norm sigma)= 0.5309309501
681
SigmaSS, D(norm sigma)= -0.0534536849
682
SigmaSS, D(norm sigma)= -0.3048869678
683
SigmaSS, D(norm sigma)= 0.5334889724
684
SigmaSS, D(norm sigma)= -0.7150503370
685
SigmaSS, D(norm sigma)= 0.0000000000
686
SigmaSS, D(norm sigma)= 0.5143430260
687
SigmaSS, D(norm sigma)= -0.5587174953
688
SigmaSS, D(norm sigma)= 0.0000000000
689
SigmaSS, D(norm sigma)= 0.3739794817
690
SigmaSS, D(norm sigma)= -0.3739794817
691
SigmaSS, D(norm sigma)= 0.3739794817
692
SigmaSS, D(norm sigma)= 0.7881682823
693
SigmaSS, D(norm sigma)= -1.1621477640
694
SigmaSS, D(norm sigma)= 0.3739794817
695
SigmaSS, D(norm sigma)= 0.7881682823
696
SigmaSS, D(norm sigma)= -0.0582746009
697
SigmaSS, D(norm sigma)= -1.1038731631
698
SigmaSS, D(norm sigma)= 0.3739794817
699
SigmaSS, D(norm sigma)= 0.7881682823
700
SigmaSS, D(norm sigma)= -0.0582746009
701
SigmaSS, D(norm sigma)= 1.0052693019
702
SigmaSS, D(norm sigma)= -2.1091424650
703
SigmaSS, D(norm sigma)= 0.3739794817
704
SigmaSS, D(norm sigma)= 0.7881682823
705
SigmaSS, D(norm sigma)= -0.0582746009
706
SigmaSS, D(norm sigma)= 1.0052693019
707
SigmaSS, D(norm sigma)= 3.4294042268
708
SigmaSS, D(norm sigma)= -5.6008332384
709
SigmaSS, D(norm sigma)= 0.0000000000
710
SigmaSS, D(norm sigma)= 3.6309504056
711
SigmaSS, D(norm sigma)= -3.6309504056
712
SigmaSS, D(norm sigma)= 3.6309504056
713
SigmaSS, D(norm sigma)= 7.3005058171
714
SigmaSS, D(norm sigma)= -10.9314562227
715
SigmaSS, D(norm sigma)= 3.6309504056
716
SigmaSS, D(norm sigma)= 7.3005058171
717
SigmaSS, D(norm sigma)= 3.7373140264
718
SigmaSS, D(norm sigma)= -14.6687702492
719
SigmaSS, D(norm sigma)= 3.6309504056
720
SigmaSS, D(norm sigma)= 7.3005058171
721
SigmaSS, D(norm sigma)= 3.7373140264
722
SigmaSS, D(norm sigma)= 1.8626251989
723
SigmaSS, D(norm sigma)= -16.5313954480
724
SigmaSS, D(norm sigma)= 3.6309504056
725
SigmaSS, D(norm sigma)= 7.3005058171
726
SigmaSS, D(norm sigma)= 3.7373140264
727
SigmaSS, D(norm sigma)= 1.8626251989
728
SigmaSS, D(norm sigma)= -2.8074045159
729
SigmaSS, D(norm sigma)= -13.7240505419
730
SigmaSS, D(norm sigma)= 0.0000000000
731
SigmaSS, D(norm sigma)= 1.8544312106
732
SigmaSS, D(norm sigma)= -1.8544312106
733
SigmaSS, D(norm sigma)= 1.8544312106
734
SigmaSS, D(norm sigma)= 1.8737158637
735
SigmaSS, D(norm sigma)= -3.7281470743
736
SigmaSS, D(norm sigma)= 1.8544312106
737
SigmaSS, D(norm sigma)= 1.8737158637
738
SigmaSS, D(norm sigma)= -1.9153335815
739
SigmaSS, D(norm sigma)= -1.8128134928
740
SigmaSS, D(norm sigma)= 1.8544312106
741
SigmaSS, D(norm sigma)= 1.8737158637
742
SigmaSS, D(norm sigma)= -1.9153335815
743
SigmaSS, D(norm sigma)= 0.7890145495
750
pnum = 0 qnum = 1 irrep = 0
753
Row and column dimensions for DPD Block:
754
----------------------------------------
755
Irrep: 0 row = 3 col = 5
756
Irrep: 1 row = 0 col = 0
757
Irrep: 2 row = 1 col = 2
758
Irrep: 3 row = 1 col = 3
760
File 141 DPD File2: CME 0
762
----------------------------------------
765
( 0) ( 1) ( 2) ( 3) ( 4)
767
0 ( 0) 0.000534200715117 0.000236058708323 -0.000358976861902 0.000449219843521 0.000221221599171
768
1 ( 1) 0.076989556334775 0.022614011541403 -0.029254139449101 0.010700302414622 -0.000018708755452
769
2 ( 2) -0.528366014151105 -0.084221315551716 0.079230719428743 -0.029020363748622 -0.000114135853445
771
File 141 DPD File2: CME 0
773
----------------------------------------
775
File 141 DPD File2: CME 0
777
----------------------------------------
782
0 ( 3) 0.018886765761576 0.000000000000000
784
File 141 DPD File2: CME 0
786
----------------------------------------
791
0 ( 4) 0.217458035005032 -0.004327937357724 -0.063485231748780
796
pnum = 0 qnum = 1 irrep = 0
799
Row and column dimensions for DPD Block:
800
----------------------------------------
801
Irrep: 0 row = 3 col = 5
802
Irrep: 1 row = 0 col = 0
803
Irrep: 2 row = 1 col = 2
804
Irrep: 3 row = 1 col = 3
806
File 142 DPD File2: Cme 0
808
----------------------------------------
811
( 0) ( 1) ( 2) ( 3) ( 4)
813
0 ( 0) -0.000344612079529 -0.000285862915213 0.000434609048514 -0.000513241942557 -0.000234862034078
814
1 ( 1) -0.055208999061803 -0.022226889098265 0.025478627315295 -0.005629826052552 0.000058055875076
815
2 ( 2) 0.761014109824757 0.090226658221754 -0.088345704970321 0.034259601781371 0.000146399316068
817
File 142 DPD File2: Cme 0
819
----------------------------------------
821
File 142 DPD File2: Cme 0
823
----------------------------------------
828
0 ( 3) 0.000000000000000 0.000000000000000
830
File 142 DPD File2: Cme 0
832
----------------------------------------
837
0 ( 4) -0.209948958703205 -0.000595590536896 0.054297496773008
839
Iter=1 L=1 resetting norm
840
SigmaSS, D(norm sigma)= 0.5244675723
841
FSD , D(norm sigma)= 0.0000000000
842
WamefSD, D(norm sigma)= 0.0000000000
843
WmnieSD, D(norm sigma)= 0.0000000000
844
WmaijDS, D(norm sigma)= 0.1105154839
845
WabejDS, D(norm sigma)= -0.0135058860
846
WnmjeDS, D(norm sigma)= 0.0015972232
847
WbmfeDS, D(norm sigma)= 0.0000103698
848
Fbe_FDD , D(norm sigma)= 0.0000000000
849
Fmj_DD, D(norm sigma)= 0.0000000000
850
WmnijDD, D(norm sigma)= 0.0000000000
851
WabefDD, D(norm sigma)= 0.0000000000
852
WmbejDD, D(norm sigma)= 0.0000000000
853
WmnefDD XAF, D(norm sigma)= 0.0000000000
854
WmnefDD XLI, D(norm sigma)= 0.0000000000
857
Total sigma0 norm af clean, D(norm sigma)= 0.6230847632
863
Root EOM Energy Delta E Res. Norm Conv?
864
Norm of residual vector 0 before precondition 0.3364050947163
865
Norm of residual vector 0 after precondition 0.3364050947163
866
1 0.5244675723 5.24e-01 3.36e-01 N
867
Norm of residual vector af preconditioning 0.1360161241875
868
Iter=2 L=2 resetting norm
869
SigmaSS, D(norm sigma)= 0.0000311645
870
FSD , D(norm sigma)= 0.0166354039
871
WamefSD, D(norm sigma)= 0.0378955353
872
WmnieSD, D(norm sigma)= 0.3659591008
873
WmaijDS, D(norm sigma)= 0.0000000000
874
WabejDS, D(norm sigma)= -0.0000000000
875
WnmjeDS, D(norm sigma)= 0.0000000000
876
WbmfeDS, D(norm sigma)= -0.0000000000
877
Fbe_FDD , D(norm sigma)= 0.5969616790
878
Fmj_DD, D(norm sigma)= 1.9566440341
879
WmnijDD, D(norm sigma)= 0.6448037852
880
WabefDD, D(norm sigma)= 0.3787022456
881
WmbejDD, D(norm sigma)= -1.4456888677
882
WmnefDD XAF, D(norm sigma)= 0.0151332752
883
WmnefDD XLI, D(norm sigma)= 0.0025362695
886
Total sigma1 norm af clean, D(norm sigma)= 2.5696136255
891
0 0.524467572278078 -0.334433902592139
892
1 -0.293341602499341 2.200726370387572
893
Root EOM Energy Delta E Res. Norm Conv?
894
Norm of residual vector 0 before precondition 0.0810527960666
895
Norm of residual vector 0 after precondition 0.0810527960666
896
1 0.4678544014 -5.66e-02 8.11e-02 N
897
Norm of residual vector af preconditioning 0.0537192266361
898
Iter=3 L=3 resetting norm
899
SigmaSS, D(norm sigma)= 0.8286035617
900
FSD , D(norm sigma)= 0.0013125864
901
WamefSD, D(norm sigma)= -0.0064892251
902
WmnieSD, D(norm sigma)= 0.0820780482
903
WmaijDS, D(norm sigma)= 0.0585065113
904
WabejDS, D(norm sigma)= -0.0076032487
905
WnmjeDS, D(norm sigma)= 0.0001847783
906
WbmfeDS, D(norm sigma)= 0.0001046257
907
Fbe_FDD , D(norm sigma)= 0.1990463214
908
Fmj_DD, D(norm sigma)= 0.8181796370
909
WmnijDD, D(norm sigma)= 0.3216259300
910
WabefDD, D(norm sigma)= 0.2260451928
911
WmbejDD, D(norm sigma)= -0.8978394362
912
WmnefDD XAF, D(norm sigma)= 0.0022568337
913
WmnefDD XLI, D(norm sigma)= 0.0001817495
916
Total sigma2 norm af clean, D(norm sigma)= 1.6261938660
921
0 0.524467572278078 -0.334433902592139 -0.027923788225689
922
1 -0.293341602499341 2.200726370387572 0.482082394118264
923
2 -0.020713635561000 0.512696555116435 1.132961160758254
924
Root EOM Energy Delta E Res. Norm Conv?
925
Norm of residual vector 0 before precondition 0.0699795995624
926
Norm of residual vector 0 after precondition 0.0699795995624
927
1 0.4601005041 -7.75e-03 7.00e-02 N
928
Norm of residual vector af preconditioning 0.0335099476676
929
Iter=4 L=4 resetting norm
930
SigmaSS, D(norm sigma)= 1.0623087366
931
FSD , D(norm sigma)= 0.0025699505
932
WamefSD, D(norm sigma)= -0.0108866575
933
WmnieSD, D(norm sigma)= 0.1174605115
934
WmaijDS, D(norm sigma)= 0.0361707676
935
WabejDS, D(norm sigma)= 0.0006523854
936
WnmjeDS, D(norm sigma)= 0.0003062492
937
WbmfeDS, D(norm sigma)= -0.0001719713
938
Fbe_FDD , D(norm sigma)= 0.2471213685
939
Fmj_DD, D(norm sigma)= 1.1868834617
940
WmnijDD, D(norm sigma)= 0.4123138431
941
WabefDD, D(norm sigma)= 0.2641113391
942
WmbejDD, D(norm sigma)= -1.0582020960
943
WmnefDD XAF, D(norm sigma)= 0.0034584946
944
WmnefDD XLI, D(norm sigma)= 0.0013082170
947
Total sigma3 norm af clean, D(norm sigma)= 2.2654046000
952
0 0.524467572278078 -0.334433902592139 -0.027923788225689 0.012239722220207
953
1 -0.293341602499341 2.200726370387572 0.482082394118264 -0.013153735694595
954
2 -0.020713635561000 0.512696555116435 1.132961160758254 0.575808425004310
955
3 0.010485573724987 0.011779663916277 0.573902467282690 1.624156207379965
956
Root EOM Energy Delta E Res. Norm Conv?
957
Norm of residual vector 0 before precondition 0.0632773175324
958
Norm of residual vector 0 after precondition 0.0632773175324
959
1 0.4543023180 -5.80e-03 6.33e-02 N
960
Norm of residual vector af preconditioning 0.0222566639103
961
Iter=5 L=5 resetting norm
962
SigmaSS, D(norm sigma)= 1.1472482922
963
FSD , D(norm sigma)= 0.0035469242
964
WamefSD, D(norm sigma)= -0.0104014966
965
WmnieSD, D(norm sigma)= 0.1463777609
966
WmaijDS, D(norm sigma)= 0.0235185074
967
WabejDS, D(norm sigma)= -0.0035192509
968
WnmjeDS, D(norm sigma)= 0.0001451114
969
WbmfeDS, D(norm sigma)= -0.0001165157
970
Fbe_FDD , D(norm sigma)= 0.5471167576
971
Fmj_DD, D(norm sigma)= 1.6820886096
972
WmnijDD, D(norm sigma)= 0.4645497132
973
WabefDD, D(norm sigma)= 0.2770151433
974
WmbejDD, D(norm sigma)= -1.0666139952
975
WmnefDD XAF, D(norm sigma)= 0.0042563341
976
WmnefDD XLI, D(norm sigma)= 0.0005078503
979
Total sigma4 norm af clean, D(norm sigma)= 3.2157197460
984
0 0.524467572278078 -0.334433902592139 -0.027923788225689 0.012239722220207 -0.007915042937446
985
1 -0.293341602499341 2.200726370387572 0.482082394118264 -0.013153735694595 0.020475521730967
986
2 -0.020713635561000 0.512696555116435 1.132961160758254 0.575808425004310 -0.149172052397465
987
3 0.010485573724987 0.011779663916277 0.573902467282690 1.624156207379965 -0.771075410310906
988
4 -0.007802373185797 0.024034765094912 -0.135774231131764 -0.764332600003091 2.145702638531167
989
Root EOM Energy Delta E Res. Norm Conv?
990
Norm of residual vector 0 before precondition 0.0345656980187
991
Norm of residual vector 0 after precondition 0.0345656980187
992
1 0.4521270049 -2.18e-03 3.46e-02 N
993
Norm of residual vector af preconditioning 0.0150779256657
994
Iter=6 L=6 resetting norm
995
SigmaSS, D(norm sigma)= 1.0525875969
996
FSD , D(norm sigma)= 0.0005582017
997
WamefSD, D(norm sigma)= -0.0101047304
998
WmnieSD, D(norm sigma)= 0.0959463463
999
WmaijDS, D(norm sigma)= 0.0399324681
1000
WabejDS, D(norm sigma)= -0.0011960190
1001
WnmjeDS, D(norm sigma)= -0.0000972981
1002
WbmfeDS, D(norm sigma)= 0.0001798002
1003
Fbe_FDD , D(norm sigma)= 0.6010648803
1004
Fmj_DD, D(norm sigma)= 1.3350854650
1005
WmnijDD, D(norm sigma)= 0.3607209386
1006
WabefDD, D(norm sigma)= 0.2503081824
1007
WmbejDD, D(norm sigma)= -0.9324519320
1008
WmnefDD XAF, D(norm sigma)= 0.0029589900
1009
WmnefDD XLI, D(norm sigma)= 0.0003825960
1012
Total sigma5 norm af clean, D(norm sigma)= 2.7958754861
1017
0 0.524467572278078 -0.334433902592139 -0.027923788225689 0.012239722220207 -0.007915042937446
1018
1 -0.293341602499341 2.200726370387572 0.482082394118264 -0.013153735694595 0.020475521730967
1019
2 -0.020713635561000 0.512696555116435 1.132961160758254 0.575808425004310 -0.149172052397465
1020
3 0.010485573724987 0.011779663916277 0.573902467282690 1.624156207379965 -0.771075410310906
1021
4 -0.007802373185797 0.024034765094912 -0.135774231131764 -0.764332600003091 2.145702638531167
1022
5 -0.020514984652173 0.228113096404318 0.182033682308459 0.009260738025286 0.757526039815626
1026
0 -0.027740228942214
1032
Root EOM Energy Delta E Res. Norm Conv?
1033
Norm of residual vector 0 before precondition 0.0231911291707
1034
Norm of residual vector 0 after precondition 0.0231911291707
1035
1 0.4513061600 -8.21e-04 2.32e-02 N
1036
Norm of residual vector af preconditioning 0.0111377525632
1037
Iter=7 L=7 resetting norm
1038
SigmaSS, D(norm sigma)= 1.1397186841
1039
FSD , D(norm sigma)= 0.0020618999
1040
WamefSD, D(norm sigma)= -0.0227809551
1041
WmnieSD, D(norm sigma)= 0.0966751881
1042
WmaijDS, D(norm sigma)= 0.0397336217
1043
WabejDS, D(norm sigma)= 0.0006193850
1044
WnmjeDS, D(norm sigma)= 0.0004331245
1045
WbmfeDS, D(norm sigma)= -0.0002349405
1046
Fbe_FDD , D(norm sigma)= 0.4547652675
1047
Fmj_DD, D(norm sigma)= 1.5324497647
1048
WmnijDD, D(norm sigma)= 0.3997962099
1049
WabefDD, D(norm sigma)= 0.2311536803
1050
WmbejDD, D(norm sigma)= -0.8876052617
1051
WmnefDD XAF, D(norm sigma)= 0.0025665008
1052
WmnefDD XLI, D(norm sigma)= 0.0009823976
1055
Total sigma6 norm af clean, D(norm sigma)= 2.9903345668
1060
0 0.524467572278078 -0.334433902592139 -0.027923788225689 0.012239722220207 -0.007915042937446
1061
1 -0.293341602499341 2.200726370387572 0.482082394118264 -0.013153735694595 0.020475521730967
1062
2 -0.020713635561000 0.512696555116435 1.132961160758254 0.575808425004310 -0.149172052397465
1063
3 0.010485573724987 0.011779663916277 0.573902467282690 1.624156207379965 -0.771075410310906
1064
4 -0.007802373185797 0.024034765094912 -0.135774231131764 -0.764332600003091 2.145702638531167
1065
5 -0.020514984652173 0.228113096404318 0.182033682308459 0.009260738025286 0.757526039815626
1066
6 0.007976642453021 -0.080167840968264 0.016880132222387 0.137333816332653 0.093344324893387
1070
0 -0.027740228942214 0.007106516938223
1071
1 0.231909575118510 -0.083366380333011
1072
2 0.184833012822456 0.018263324549211
1073
3 0.018032918207871 0.134518970994459
1074
4 0.751822115799205 0.093361399346770
1075
5 1.582599499521647 0.789182701695547
1076
6 0.792559849666586 1.793863127282766
1077
Root EOM Energy Delta E Res. Norm Conv?
1078
Norm of residual vector 0 before precondition 0.0202496699306
1079
Norm of residual vector 0 after precondition 0.0202496699306
1080
1 0.4507472504 -5.59e-04 2.02e-02 N
1081
Norm of residual vector af preconditioning 0.0075465733785
1082
Iter=8 L=8 resetting norm
1083
SigmaSS, D(norm sigma)= 1.3282245178
1084
FSD , D(norm sigma)= 0.0010997005
1085
WamefSD, D(norm sigma)= -0.0083739062
1086
WmnieSD, D(norm sigma)= 0.0667015876
1087
WmaijDS, D(norm sigma)= 0.0343401679
1088
WabejDS, D(norm sigma)= -0.0006972000
1089
WnmjeDS, D(norm sigma)= 0.0001676906
1090
WbmfeDS, D(norm sigma)= -0.0001214322
1091
Fbe_FDD , D(norm sigma)= 0.4112239329
1092
Fmj_DD, D(norm sigma)= 1.7867804153
1093
WmnijDD, D(norm sigma)= 0.4533638952
1094
WabefDD, D(norm sigma)= 0.2487317386
1095
WmbejDD, D(norm sigma)= -0.9065153301
1096
WmnefDD XAF, D(norm sigma)= 0.0021777681
1097
WmnefDD XLI, D(norm sigma)= 0.0008435869
1100
Total sigma7 norm af clean, D(norm sigma)= 3.4179471329
1105
0 0.524467572278078 -0.334433902592139 -0.027923788225689 0.012239722220207 -0.007915042937446
1106
1 -0.293341602499341 2.200726370387572 0.482082394118264 -0.013153735694595 0.020475521730967
1107
2 -0.020713635561000 0.512696555116435 1.132961160758254 0.575808425004310 -0.149172052397465
1108
3 0.010485573724987 0.011779663916277 0.573902467282690 1.624156207379965 -0.771075410310906
1109
4 -0.007802373185797 0.024034765094912 -0.135774231131764 -0.764332600003091 2.145702638531167
1110
5 -0.020514984652173 0.228113096404318 0.182033682308459 0.009260738025286 0.757526039815626
1111
6 0.007976642453021 -0.080167840968264 0.016880132222387 0.137333816332653 0.093344324893387
1112
7 0.013657456728126 -0.096455665600388 -0.030946830838246 0.053841716743982 -0.189425919189908
1116
0 -0.027740228942214 0.007106516938223 0.012144506526660
1117
1 0.231909575118510 -0.083366380333011 -0.092979947654123
1118
2 0.184833012822456 0.018263324549211 -0.026859746560000
1119
3 0.018032918207871 0.134518970994459 0.051183985365080
1120
4 0.751822115799205 0.093361399346770 -0.190027496493590
1121
5 1.582599499521647 0.789182701695547 -0.029914478163244
1122
6 0.792559849666586 1.793863127282766 0.697136876427582
1123
7 -0.027777264075539 0.691140913938142 2.025726114317211
1124
Root EOM Energy Delta E Res. Norm Conv?
1125
Norm of residual vector 0 before precondition 0.0109607403829
1126
Norm of residual vector 0 after precondition 0.0109607403829
1127
1 0.4505471175 -2.00e-04 1.10e-02 N
1128
Norm of residual vector af preconditioning 0.0041262431861
1129
Iter=9 L=9 resetting norm
1130
SigmaSS, D(norm sigma)= 1.1129347803
1131
FSD , D(norm sigma)= 0.0010181164
1132
WamefSD, D(norm sigma)= -0.0174722593
1133
WmnieSD, D(norm sigma)= 0.0803454606
1134
WmaijDS, D(norm sigma)= 0.0209416655
1135
WabejDS, D(norm sigma)= -0.0017050289
1136
WnmjeDS, D(norm sigma)= -0.0000043193
1137
WbmfeDS, D(norm sigma)= -0.0000129901
1138
Fbe_FDD , D(norm sigma)= 0.4504700221
1139
Fmj_DD, D(norm sigma)= 1.8311404032
1140
WmnijDD, D(norm sigma)= 0.5300810162
1141
WabefDD, D(norm sigma)= 0.2914132593
1142
WmbejDD, D(norm sigma)= -1.0493139443
1143
WmnefDD XAF, D(norm sigma)= 0.0035781309
1144
WmnefDD XLI, D(norm sigma)= 0.0009089304
1147
Total sigma8 norm af clean, D(norm sigma)= 3.2543232431
1152
0 0.524467572278078 -0.334433902592139 -0.027923788225689 0.012239722220207 -0.007915042937446
1153
1 -0.293341602499341 2.200726370387572 0.482082394118264 -0.013153735694595 0.020475521730967
1154
2 -0.020713635561000 0.512696555116435 1.132961160758254 0.575808425004310 -0.149172052397465
1155
3 0.010485573724987 0.011779663916277 0.573902467282690 1.624156207379965 -0.771075410310906
1156
4 -0.007802373185797 0.024034765094912 -0.135774231131764 -0.764332600003091 2.145702638531167
1157
5 -0.020514984652173 0.228113096404318 0.182033682308459 0.009260738025286 0.757526039815626
1158
6 0.007976642453021 -0.080167840968264 0.016880132222387 0.137333816332653 0.093344324893387
1159
7 0.013657456728126 -0.096455665600388 -0.030946830838246 0.053841716743982 -0.189425919189908
1160
8 -0.003445354239559 0.017423208344372 -0.018908654848693 -0.057623317189333 0.047083173751872
1164
0 -0.027740228942214 0.007106516938223 0.012144506526660 0.000891745179659
1165
1 0.231909575118510 -0.083366380333011 -0.092979947654123 0.014112630774564
1166
2 0.184833012822456 0.018263324549211 -0.026859746560000 -0.013734428490628
1167
3 0.018032918207871 0.134518970994459 0.051183985365080 -0.056787697035832
1168
4 0.751822115799205 0.093361399346770 -0.190027496493590 0.048344472591939
1169
5 1.582599499521647 0.789182701695547 -0.029914478163244 -0.048893669819790
1170
6 0.792559849666586 1.793863127282766 0.697136876427582 0.001247810456405
1171
7 -0.027777264075539 0.691140913938142 2.025726114317211 0.801848458056661
1172
8 -0.047435280785046 0.000589392165614 0.792846518382772 2.091472980154847
1173
Root EOM Energy Delta E Res. Norm Conv?
1174
Norm of residual vector 0 before precondition 0.0051883784320
1175
Norm of residual vector 0 after precondition 0.0051883784320
1176
1 0.4505040349 -4.31e-05 5.19e-03 N
1177
Norm of residual vector af preconditioning 0.0030166508385
1178
Iter=10 L=10 resetting norm
1179
SigmaSS, D(norm sigma)= 0.8834905957
1180
FSD , D(norm sigma)= 0.0008759712
1181
WamefSD, D(norm sigma)= -0.0146379499
1182
WmnieSD, D(norm sigma)= 0.0787935565
1183
WmaijDS, D(norm sigma)= 0.0479734275
1184
WabejDS, D(norm sigma)= -0.0013767627
1185
WnmjeDS, D(norm sigma)= 0.0002749892
1186
WbmfeDS, D(norm sigma)= -0.0004565585
1187
Fbe_FDD , D(norm sigma)= 0.4723562981
1188
Fmj_DD, D(norm sigma)= 1.4818864834
1189
WmnijDD, D(norm sigma)= 0.3889527043
1190
WabefDD, D(norm sigma)= 0.2429041815
1191
WmbejDD, D(norm sigma)= -0.9793074173
1192
WmnefDD XAF, D(norm sigma)= 0.0024502934
1193
WmnefDD XLI, D(norm sigma)= 0.0011066987
1196
Total sigma9 norm af clean, D(norm sigma)= 2.6052865109
1201
0 0.524467572278078 -0.334433902592139 -0.027923788225689 0.012239722220207 -0.007915042937446
1202
1 -0.293341602499341 2.200726370387572 0.482082394118264 -0.013153735694595 0.020475521730967
1203
2 -0.020713635561000 0.512696555116435 1.132961160758254 0.575808425004310 -0.149172052397465
1204
3 0.010485573724987 0.011779663916277 0.573902467282690 1.624156207379965 -0.771075410310906
1205
4 -0.007802373185797 0.024034765094912 -0.135774231131764 -0.764332600003091 2.145702638531167
1206
5 -0.020514984652173 0.228113096404318 0.182033682308459 0.009260738025286 0.757526039815626
1207
6 0.007976642453021 -0.080167840968264 0.016880132222387 0.137333816332653 0.093344324893387
1208
7 0.013657456728126 -0.096455665600388 -0.030946830838246 0.053841716743982 -0.189425919189908
1209
8 -0.003445354239559 0.017423208344372 -0.018908654848693 -0.057623317189333 0.047083173751872
1210
9 -0.006091366795046 0.014308894912185 -0.030057693064563 -0.077703599260601 0.102857387881628
1214
0 -0.027740228942214 0.007106516938223 0.012144506526660 0.000891745179659 -0.003234727043710
1215
1 0.231909575118510 -0.083366380333011 -0.092979947654123 0.014112630774564 0.016855154300540
1216
2 0.184833012822456 0.018263324549211 -0.026859746560000 -0.013734428490628 -0.034929869830932
1217
3 0.018032918207871 0.134518970994459 0.051183985365080 -0.056787697035832 -0.078685699897407
1218
4 0.751822115799205 0.093361399346770 -0.190027496493590 0.048344472591939 0.102861441818847
1219
5 1.582599499521647 0.789182701695547 -0.029914478163244 -0.048893669819790 -0.065681443292484
1220
6 0.792559849666586 1.793863127282766 0.697136876427582 0.001247810456405 -0.369507562819875
1221
7 -0.027777264075539 0.691140913938142 2.025726114317211 0.801848458056661 -0.526095044199279
1222
8 -0.047435280785046 0.000589392165614 0.792846518382772 2.091472980154847 0.442093432313568
1223
9 -0.068664358318441 -0.363071941431804 -0.523782216668646 0.447228969644747 1.671034035185972
1224
Root EOM Energy Delta E Res. Norm Conv?
1225
Norm of residual vector 0 before precondition 0.0042832140012
1226
Norm of residual vector 0 after precondition 0.0042832140012
1227
1 0.4504775065 -2.65e-05 4.28e-03 N
1228
Norm of residual vector af preconditioning 0.0014240400639
1229
Iter=11 L=11 resetting norm
1230
SigmaSS, D(norm sigma)= 1.5036327219
1231
FSD , D(norm sigma)= 0.0002698207
1232
WamefSD, D(norm sigma)= -0.0028365829
1233
WmnieSD, D(norm sigma)= 0.1118010523
1234
WmaijDS, D(norm sigma)= 0.0147598100
1235
WabejDS, D(norm sigma)= 0.0011895703
1236
WnmjeDS, D(norm sigma)= 0.0001050416
1237
WbmfeDS, D(norm sigma)= -0.0000842399
1238
Fbe_FDD , D(norm sigma)= 0.6434690359
1239
Fmj_DD, D(norm sigma)= 2.2172145807
1240
WmnijDD, D(norm sigma)= 0.5085661185
1241
WabefDD, D(norm sigma)= 0.2730098368
1242
WmbejDD, D(norm sigma)= -1.1458355172
1243
WmnefDD XAF, D(norm sigma)= 0.0047265607
1244
WmnefDD XLI, D(norm sigma)= 0.0014173304
1247
Total sigma10 norm af clean, D(norm sigma)= 4.1314051397
1252
0 0.524467572278078 -0.334433902592139 -0.027923788225689 0.012239722220207 -0.007915042937446
1253
1 -0.293341602499341 2.200726370387572 0.482082394118264 -0.013153735694595 0.020475521730967
1254
2 -0.020713635561000 0.512696555116435 1.132961160758254 0.575808425004310 -0.149172052397465
1255
3 0.010485573724987 0.011779663916277 0.573902467282690 1.624156207379965 -0.771075410310906
1256
4 -0.007802373185797 0.024034765094912 -0.135774231131764 -0.764332600003091 2.145702638531167
1257
5 -0.020514984652173 0.228113096404318 0.182033682308459 0.009260738025286 0.757526039815626
1258
6 0.007976642453021 -0.080167840968264 0.016880132222387 0.137333816332653 0.093344324893387
1259
7 0.013657456728126 -0.096455665600388 -0.030946830838246 0.053841716743982 -0.189425919189908
1260
8 -0.003445354239559 0.017423208344372 -0.018908654848693 -0.057623317189333 0.047083173751872
1261
9 -0.006091366795046 0.014308894912185 -0.030057693064563 -0.077703599260601 0.102857387881628
1262
10 0.003561710708107 -0.039342607541140 -0.018634714918401 -0.015020287582021 0.110445612534550
1266
0 -0.027740228942214 0.007106516938223 0.012144506526660 0.000891745179659 -0.003234727043710
1267
1 0.231909575118510 -0.083366380333011 -0.092979947654123 0.014112630774564 0.016855154300540
1268
2 0.184833012822456 0.018263324549211 -0.026859746560000 -0.013734428490628 -0.034929869830932
1269
3 0.018032918207871 0.134518970994459 0.051183985365080 -0.056787697035832 -0.078685699897407
1270
4 0.751822115799205 0.093361399346770 -0.190027496493590 0.048344472591939 0.102861441818847
1271
5 1.582599499521647 0.789182701695547 -0.029914478163244 -0.048893669819790 -0.065681443292484
1272
6 0.792559849666586 1.793863127282766 0.697136876427582 0.001247810456405 -0.369507562819875
1273
7 -0.027777264075539 0.691140913938142 2.025726114317211 0.801848458056661 -0.526095044199279
1274
8 -0.047435280785046 0.000589392165614 0.792846518382772 2.091472980154847 0.442093432313568
1275
9 -0.068664358318441 -0.363071941431804 -0.523782216668646 0.447228969644747 1.671034035185972
1276
10 0.084247461935812 0.069891262193217 0.229697867434180 0.181352118236737 -0.779777517626881
1281
1 -0.035273969136279
1282
2 -0.013765480396294
1283
3 -0.024776088231244
1289
9 -0.791750709492688
1290
10 2.561203309611503
1291
Root EOM Energy Delta E Res. Norm Conv?
1292
Norm of residual vector 0 before precondition 0.0020826129460
1293
Norm of residual vector 0 after precondition 0.0020826129460
1294
1 0.4504674426 -1.01e-05 2.08e-03 N
1295
Norm of residual vector af preconditioning 0.0007157405318
1296
Iter=12 L=12 resetting norm
1297
SigmaSS, D(norm sigma)= 1.6214852161
1298
FSD , D(norm sigma)= 0.0013945351
1299
WamefSD, D(norm sigma)= -0.0159746704
1300
WmnieSD, D(norm sigma)= 0.1069229496
1301
WmaijDS, D(norm sigma)= 0.0148975359
1302
WabejDS, D(norm sigma)= 0.0000061655
1303
WnmjeDS, D(norm sigma)= -0.0001748164
1304
WbmfeDS, D(norm sigma)= -0.0000500738
1305
Fbe_FDD , D(norm sigma)= 0.5225124760
1306
Fmj_DD, D(norm sigma)= 2.2472383727
1307
WmnijDD, D(norm sigma)= 0.5110432627
1308
WabefDD, D(norm sigma)= 0.2749512391
1309
WmbejDD, D(norm sigma)= -1.1102232378
1310
WmnefDD XAF, D(norm sigma)= 0.0037257888
1311
WmnefDD XLI, D(norm sigma)= 0.0016305169
1314
Total sigma11 norm af clean, D(norm sigma)= 4.1793852600
1319
0 0.524467572278078 -0.334433902592139 -0.027923788225689 0.012239722220207 -0.007915042937446
1320
1 -0.293341602499341 2.200726370387572 0.482082394118264 -0.013153735694595 0.020475521730967
1321
2 -0.020713635561000 0.512696555116435 1.132961160758254 0.575808425004310 -0.149172052397465
1322
3 0.010485573724987 0.011779663916277 0.573902467282690 1.624156207379965 -0.771075410310906
1323
4 -0.007802373185797 0.024034765094912 -0.135774231131764 -0.764332600003091 2.145702638531167
1324
5 -0.020514984652173 0.228113096404318 0.182033682308459 0.009260738025286 0.757526039815626
1325
6 0.007976642453021 -0.080167840968264 0.016880132222387 0.137333816332653 0.093344324893387
1326
7 0.013657456728126 -0.096455665600388 -0.030946830838246 0.053841716743982 -0.189425919189908
1327
8 -0.003445354239559 0.017423208344372 -0.018908654848693 -0.057623317189333 0.047083173751872
1328
9 -0.006091366795046 0.014308894912185 -0.030057693064563 -0.077703599260601 0.102857387881628
1329
10 0.003561710708107 -0.039342607541140 -0.018634714918401 -0.015020287582021 0.110445612534550
1330
11 -0.002312249315190 0.027474799261580 0.024187069760235 0.048907812502034 -0.173754554284311
1334
0 -0.027740228942214 0.007106516938223 0.012144506526660 0.000891745179659 -0.003234727043710
1335
1 0.231909575118510 -0.083366380333011 -0.092979947654123 0.014112630774564 0.016855154300540
1336
2 0.184833012822456 0.018263324549211 -0.026859746560000 -0.013734428490628 -0.034929869830932
1337
3 0.018032918207871 0.134518970994459 0.051183985365080 -0.056787697035832 -0.078685699897407
1338
4 0.751822115799205 0.093361399346770 -0.190027496493590 0.048344472591939 0.102861441818847
1339
5 1.582599499521647 0.789182701695547 -0.029914478163244 -0.048893669819790 -0.065681443292484
1340
6 0.792559849666586 1.793863127282766 0.697136876427582 0.001247810456405 -0.369507562819875
1341
7 -0.027777264075539 0.691140913938142 2.025726114317211 0.801848458056661 -0.526095044199279
1342
8 -0.047435280785046 0.000589392165614 0.792846518382772 2.091472980154847 0.442093432313568
1343
9 -0.068664358318441 -0.363071941431804 -0.523782216668646 0.447228969644747 1.671034035185972
1344
10 0.084247461935812 0.069891262193217 0.229697867434180 0.181352118236737 -0.779777517626881
1345
11 -0.137861213437928 -0.106271353568240 -0.209779631399011 -0.443053382016632 -0.255284966594929
1349
0 0.004295106246631 -0.004616714269720
1350
1 -0.035273969136279 0.028841797128039
1351
2 -0.013765480396294 0.016658696920466
1352
3 -0.024776088231244 0.054745643282561
1353
4 0.114667208131208 -0.171286861334384
1354
5 0.073548794996195 -0.124115746905659
1355
6 0.075761456321537 -0.110222568341939
1356
7 0.219516682212801 -0.206169334657798
1357
8 0.179829435345133 -0.446704571543508
1358
9 -0.791750709492688 -0.257647573917313
1359
10 2.561203309611503 -0.615417199999810
1360
11 -0.622645880936490 2.356203283937396
1361
Root EOM Energy Delta E Res. Norm Conv?
1362
Norm of residual vector 0 before precondition 0.0007764530258
1363
Norm of residual vector 0 after precondition 0.0007764530258
1364
1 0.4504643615 -3.08e-06 7.76e-04 N
1365
Norm of residual vector af preconditioning 0.0002670855815
1368
1 2 3 4 5 6 7 8 9 10
1370
1 -0.9136868 -0.1727158 -0.3390728 0.0516377 -0.0674061 -0.0817051 0.0873708 -0.1215475 0.0532486 -0.0302864
1371
2 -0.2346913 0.0345387 0.1446821 -0.0074140 0.1211298 0.2733467 -0.4041598 0.7013936 -0.3162181 0.1790199
1372
3 0.2466863 0.0351721 -0.6238627 0.3419823 -0.4037070 -0.2735132 0.1146066 0.3495390 -0.2027859 0.1316438
1373
4 -0.1665718 0.1261194 0.5583984 -0.0840462 -0.2262077 -0.3930513 0.4160258 0.2087510 -0.1680930 0.0981226
1374
5 -0.0916061 0.2551262 0.2736919 0.1703511 -0.4563206 -0.2255404 -0.1273052 -0.0814331 -0.0093988 0.1098477
1375
6 0.0935554 -0.5641040 -0.0805122 -0.4030564 0.1745870 -0.2282895 0.2654231 0.0391296 -0.3076361 0.3278501
1376
7 -0.0561803 0.4733117 -0.0630626 0.2818611 0.4075932 0.1647263 0.2752388 -0.2395123 -0.3951634 0.3196771
1377
8 0.0296812 -0.4264339 0.1728844 0.2676219 -0.3332528 0.2052992 -0.2844030 -0.2804061 -0.3331493 -0.0915384
1378
9 -0.0142019 0.2686186 -0.1338351 -0.3296114 0.1585879 -0.4352704 -0.2859793 0.0106503 -0.2950252 -0.5610837
1379
10 0.0101072 -0.2780768 0.1581885 0.5747256 0.3255427 -0.1543250 0.2126897 0.1068850 -0.1978224 -0.4653097
1380
11 0.0031054 -0.1021337 0.0588243 0.2729570 0.2812810 -0.3053208 -0.1189109 0.2559484 0.5695861 0.1533424
1381
12 0.0010357 -0.0524077 0.0378432 0.1313887 0.2012182 -0.4588493 -0.5082821 -0.3260599 -0.1237757 0.3938397
1385
1 -0.0182829 0.0056837
1386
2 0.0798105 -0.0370845
1387
3 -0.1264141 -0.0171684
1388
4 -0.4324825 -0.0432629
1389
5 0.7072832 0.1558064
1390
6 0.3379068 0.2022398
1391
7 -0.0131117 0.3303307
1392
8 -0.2913907 0.4414919
1393
9 -0.0294908 0.3079082
1394
10 0.2403422 -0.2507644
1395
11 -0.1006388 0.5441020
1396
12 -0.1483277 -0.4165078
1399
1 2 3 4 5 6 7 8 9 10
1401
1 -0.9137791 -0.1766243 -0.3391917 0.0246038 -0.0776031 -0.0945873 -0.1053834 -0.0993456 0.0326139 0.0205063
1402
2 -0.2346821 0.0380866 0.1437916 0.0071146 0.1557964 0.3644990 0.5677269 0.5888257 -0.1967702 -0.0925098
1403
3 0.2466701 0.0367074 -0.6574860 0.2859424 -0.4268230 -0.2574751 0.1193292 0.3730220 -0.1511786 0.1113383
1404
4 -0.1665366 0.1357362 0.5616174 -0.0259916 -0.2701893 -0.5035544 -0.1375589 0.3162495 -0.1584831 0.4198310
1405
5 -0.0915639 0.2721624 0.2476864 0.1964070 -0.4895649 -0.0792364 0.0807096 -0.0626749 0.0724992 -0.7375824
1406
6 0.0932881 -0.5873402 -0.0239323 -0.3948762 0.1215939 -0.3143070 -0.1837914 0.3553350 -0.0659685 -0.4215663
1407
7 -0.0560279 0.4939110 -0.1083529 0.2225526 0.4463972 -0.0030059 -0.4558632 0.3272450 0.0533952 -0.1074641
1408
8 0.0290603 -0.4064358 0.1518278 0.3389402 -0.2823447 0.3575750 -0.0608503 0.0945819 0.3953236 0.2218349
1409
9 -0.0138571 0.2539928 -0.1068671 -0.4109467 0.0266740 -0.2744327 0.4239872 0.0203657 0.6613532 0.0925753
1410
10 0.0091179 -0.2243615 0.0896146 0.5777894 0.3552118 -0.3653235 0.1185705 0.0909241 0.3846369 -0.1012886
1411
11 0.0024798 -0.0674692 0.0201582 0.2351055 0.2327884 -0.3108414 0.4333442 -0.3864550 -0.3977093 0.0321297
1428
1 2 3 4 5 6 7 8 9 10
1430
1 -0.9136868 -0.9137791 -0.1727158 -0.3390728 0.0516377 -0.0674061 -0.0817051 0.0873708 -0.1215475 0.0532486
1431
2 -0.2346913 -0.2346821 0.0345387 0.1446821 -0.0074140 0.1211298 0.2733467 -0.4041598 0.7013936 -0.3162181
1432
3 0.2466863 0.2466701 0.0351721 -0.6238627 0.3419823 -0.4037070 -0.2735132 0.1146066 0.3495390 -0.2027859
1433
4 -0.1665718 -0.1665366 0.1261194 0.5583984 -0.0840462 -0.2262077 -0.3930513 0.4160258 0.2087510 -0.1680930
1434
5 -0.0916061 -0.0915639 0.2551262 0.2736919 0.1703511 -0.4563206 -0.2255404 -0.1273052 -0.0814331 -0.0093988
1435
6 0.0935554 0.0932881 -0.5641040 -0.0805122 -0.4030564 0.1745870 -0.2282895 0.2654231 0.0391296 -0.3076361
1436
7 -0.0561803 -0.0560279 0.4733117 -0.0630626 0.2818611 0.4075932 0.1647263 0.2752388 -0.2395123 -0.3951634
1437
8 0.0296812 0.0290603 -0.4264339 0.1728844 0.2676219 -0.3332528 0.2052992 -0.2844030 -0.2804061 -0.3331493
1438
9 -0.0142019 -0.0138571 0.2686186 -0.1338351 -0.3296114 0.1585879 -0.4352704 -0.2859793 0.0106503 -0.2950252
1439
10 0.0101072 0.0091179 -0.2780768 0.1581885 0.5747256 0.3255427 -0.1543250 0.2126897 0.1068850 -0.1978224
1440
11 0.0031054 0.0024798 -0.1021337 0.0588243 0.2729570 0.2812810 -0.3053208 -0.1189109 0.2559484 0.5695861
1441
12 0.0010357 0.0000000 -0.0524077 0.0378432 0.1313887 0.2012182 -0.4588493 -0.5082821 -0.3260599 -0.1237757
1443
11 12 13 14 15 16 17 18 19 20
1445
1 -0.0302864 -0.0182829 0.0056837 -0.1766243 -0.3391917 0.0246038 -0.0776031 -0.0945873 -0.1053834 -0.0993456
1446
2 0.1790199 0.0798105 -0.0370845 0.0380866 0.1437916 0.0071146 0.1557964 0.3644990 0.5677269 0.5888257
1447
3 0.1316438 -0.1264141 -0.0171684 0.0367074 -0.6574860 0.2859424 -0.4268230 -0.2574751 0.1193292 0.3730220
1448
4 0.0981226 -0.4324825 -0.0432629 0.1357362 0.5616174 -0.0259916 -0.2701893 -0.5035544 -0.1375589 0.3162495
1449
5 0.1098477 0.7072832 0.1558064 0.2721624 0.2476864 0.1964070 -0.4895649 -0.0792364 0.0807096 -0.0626749
1450
6 0.3278501 0.3379068 0.2022398 -0.5873402 -0.0239323 -0.3948762 0.1215939 -0.3143070 -0.1837914 0.3553350
1451
7 0.3196771 -0.0131117 0.3303307 0.4939110 -0.1083529 0.2225526 0.4463972 -0.0030059 -0.4558632 0.3272450
1452
8 -0.0915384 -0.2913907 0.4414919 -0.4064358 0.1518278 0.3389402 -0.2823447 0.3575750 -0.0608503 0.0945819
1453
9 -0.5610837 -0.0294908 0.3079082 0.2539928 -0.1068671 -0.4109467 0.0266740 -0.2744327 0.4239872 0.0203657
1454
10 -0.4653097 0.2403422 -0.2507644 -0.2243615 0.0896146 0.5777894 0.3552118 -0.3653235 0.1185705 0.0909241
1455
11 0.1533424 -0.1006388 0.5441020 -0.0674692 0.0201582 0.2351055 0.2327884 -0.3108414 0.4333442 -0.3864550
1456
12 0.3938397 -0.1483277 -0.4165078 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1460
1 0.0326139 0.0205063 -0.0063339
1461
2 -0.1967702 -0.0925098 0.0386415
1462
3 -0.1511786 0.1113383 -0.0052249
1463
4 -0.1584831 0.4198310 -0.0133230
1464
5 0.0724992 -0.7375824 -0.0905032
1465
6 -0.0659685 -0.4215663 -0.2203970
1466
7 0.0533952 -0.1074641 -0.4200476
1467
8 0.3953236 0.2218349 -0.5116684
1468
9 0.6613532 0.0925753 -0.2176346
1469
10 0.3846369 -0.1012886 0.4047790
1470
11 -0.3977093 0.0321297 -0.5404081
1471
12 0.0000000 0.0000000 0.0000000
1472
Iter=13 L=2 The G Matrix
1476
0 0.450464361462474 0.000969443105143
1477
1 0.000000000000071 0.904690477529665
1478
Root EOM Energy Delta E Res. Norm Conv?
1479
Norm of residual vector 0 before precondition 0.0007764530260
1480
Norm of residual vector 0 after precondition 0.0007764530260
1481
1 0.4504643615 -5.00e-16 7.76e-04 N
1482
Norm of residual vector af preconditioning 0.0002670855815
1483
Iter=14 L=3 resetting norm
1484
SigmaSS, D(norm sigma)= 0.9912895962
1485
FSD , D(norm sigma)= 0.0015943031
1486
WamefSD, D(norm sigma)= -0.0004384068
1487
WmnieSD, D(norm sigma)= 0.0810523687
1488
WmaijDS, D(norm sigma)= 0.0165884500
1489
WabejDS, D(norm sigma)= -0.0030063620
1490
WnmjeDS, D(norm sigma)= -0.0004664136
1491
WbmfeDS, D(norm sigma)= 0.0002330556
1492
Fbe_FDD , D(norm sigma)= 0.3709088637
1493
Fmj_DD, D(norm sigma)= 2.0653651764
1494
WmnijDD, D(norm sigma)= 0.5516371357
1495
WabefDD, D(norm sigma)= 0.3244017556
1496
WmbejDD, D(norm sigma)= -1.3259043151
1497
WmnefDD XAF, D(norm sigma)= 0.0028770991
1498
WmnefDD XLI, D(norm sigma)= 0.0013354560
1501
Total sigma2 norm af clean, D(norm sigma)= 3.0774677627
1506
0 0.450464361462474 0.000969443105143 -0.000861032888304
1507
1 0.000000000000071 0.904690477529665 -0.418718323066900
1508
2 0.000543619400556 -0.412871610974875 1.710794327350996
1509
Root EOM Energy Delta E Res. Norm Conv?
1510
Norm of residual vector 0 before precondition 0.0006278023038
1511
Norm of residual vector 0 after precondition 0.0006278023038
1512
1 0.4504643413 -2.02e-08 6.28e-04 N
1513
Norm of residual vector af preconditioning 0.0001851301480
1514
Iter=15 L=4 resetting norm
1515
SigmaSS, D(norm sigma)= 1.2768460670
1516
FSD , D(norm sigma)= -0.0018094644
1517
WamefSD, D(norm sigma)= -0.0098751835
1518
WmnieSD, D(norm sigma)= 0.0490381942
1519
WmaijDS, D(norm sigma)= 0.0213865426
1520
WabejDS, D(norm sigma)= -0.0044733440
1521
WnmjeDS, D(norm sigma)= 0.0001990794
1522
WbmfeDS, D(norm sigma)= -0.0001948973
1523
Fbe_FDD , D(norm sigma)= 0.6212105977
1524
Fmj_DD, D(norm sigma)= 2.2941362406
1525
WmnijDD, D(norm sigma)= 0.5079615827
1526
WabefDD, D(norm sigma)= 0.3003802754
1527
WmbejDD, D(norm sigma)= -1.1830464481
1528
WmnefDD XAF, D(norm sigma)= 0.0020724291
1529
WmnefDD XLI, D(norm sigma)= 0.0013205173
1532
Total sigma3 norm af clean, D(norm sigma)= 3.8751521886
1537
0 0.450464361462474 0.000969443105143 -0.000861032888304 0.003241619194125
1538
1 0.000000000000071 0.904690477529665 -0.418718323066900 -0.039180014572923
1539
2 0.000543619400556 -0.412871610974875 1.710794327350996 -0.762007165205682
1540
3 -0.000117074242376 -0.044176658360134 -0.768241204789861 2.060591696301498
1541
Root EOM Energy Delta E Res. Norm Conv?
1542
Norm of residual vector 0 before precondition 0.0004078664426
1543
Norm of residual vector 0 after precondition 0.0004078664426
1544
1 0.4504628700 -1.47e-06 4.08e-04 N
1545
Norm of residual vector af preconditioning 0.0001034659748
1546
Iter=16 L=5 resetting norm
1547
SigmaSS, D(norm sigma)= 1.5942932262
1548
FSD , D(norm sigma)= -0.0007004925
1549
WamefSD, D(norm sigma)= -0.0214526607
1550
WmnieSD, D(norm sigma)= 0.0428677371
1551
WmaijDS, D(norm sigma)= 0.0172618447
1552
WabejDS, D(norm sigma)= -0.0008296626
1553
WnmjeDS, D(norm sigma)= -0.0000526186
1554
WbmfeDS, D(norm sigma)= -0.0001726268
1555
Fbe_FDD , D(norm sigma)= 0.7753891497
1556
Fmj_DD, D(norm sigma)= 2.4135224218
1557
WmnijDD, D(norm sigma)= 0.4915732804
1558
WabefDD, D(norm sigma)= 0.2558116596
1559
WmbejDD, D(norm sigma)= -1.0813761996
1560
WmnefDD XAF, D(norm sigma)= 0.0016687864
1561
WmnefDD XLI, D(norm sigma)= 0.0007920800
1564
Total sigma4 norm af clean, D(norm sigma)= 4.4885959250
1569
0 0.450464361462474 0.000969443105143 -0.000861032888304 0.003241619194125 -0.001000927947137
1570
1 0.000000000000071 0.904690477529665 -0.418718323066900 -0.039180014572923 0.106078514239808
1571
2 0.000543619400556 -0.412871610974875 1.710794327350996 -0.762007165205682 0.004187866087541
1572
3 -0.000117074242376 -0.044176658360134 -0.768241204789861 2.060591696301498 -0.832343004583516
1573
4 -0.000004754882004 0.111027216787894 0.009237916661197 -0.835811095877511 2.326841474120328
1574
Root EOM Energy Delta E Res. Norm Conv?
1575
Norm of residual vector 0 before precondition 0.0001580870831
1576
Norm of residual vector 0 after precondition 0.0001580870831
1577
1 0.4504625580 -3.12e-07 1.58e-04 N
1578
Norm of residual vector af preconditioning 0.0000464414260
1579
Iter=17 L=6 resetting norm
1580
SigmaSS, D(norm sigma)= 1.3513199680
1581
FSD , D(norm sigma)= -0.0000553282
1582
WamefSD, D(norm sigma)= -0.0157640192
1583
WmnieSD, D(norm sigma)= 0.0613861695
1584
WmaijDS, D(norm sigma)= 0.0215631644
1585
WabejDS, D(norm sigma)= -0.0041109246
1586
WnmjeDS, D(norm sigma)= 0.0001415470
1587
WbmfeDS, D(norm sigma)= -0.0001743060
1588
Fbe_FDD , D(norm sigma)= 0.6848796784
1589
Fmj_DD, D(norm sigma)= 2.2640590809
1590
WmnijDD, D(norm sigma)= 0.5137663003
1591
WabefDD, D(norm sigma)= 0.2798436536
1592
WmbejDD, D(norm sigma)= -1.1129161674
1593
WmnefDD XAF, D(norm sigma)= 0.0023752478
1594
WmnefDD XLI, D(norm sigma)= 0.0010063560
1597
Total sigma5 norm af clean, D(norm sigma)= 4.0473204206
1602
0 0.450464361462474 0.000969443105143 -0.000861032888304 0.003241619194125 -0.001000927947137
1603
1 0.000000000000071 0.904690477529665 -0.418718323066900 -0.039180014572923 0.106078514239808
1604
2 0.000543619400556 -0.412871610974875 1.710794327350996 -0.762007165205682 0.004187866087541
1605
3 -0.000117074242376 -0.044176658360134 -0.768241204789861 2.060591696301498 -0.832343004583516
1606
4 -0.000004754882004 0.111027216787894 0.009237916661197 -0.835811095877511 2.326841474120328
1607
5 -0.000043927196132 0.089798073602252 -0.171825121527981 -0.027035136305823 0.902247333695590
1611
0 -0.003999948248821
1613
2 -0.175238662461626
1614
3 -0.023219392336692
1617
Root EOM Energy Delta E Res. Norm Conv?
1618
Norm of residual vector 0 before precondition 0.0000678849952
1619
Norm of residual vector 0 after precondition 0.0000678849952
1620
1 0.4504621629 -3.95e-07 6.79e-05 N
1621
Norm of residual vector af preconditioning 0.0000177282891
1622
Iter=18 L=7 resetting norm
1623
SigmaSS, D(norm sigma)= 1.2323927373
1624
FSD , D(norm sigma)= 0.0005098735
1625
WamefSD, D(norm sigma)= 0.0153557377
1626
WmnieSD, D(norm sigma)= 0.0484605491
1627
WmaijDS, D(norm sigma)= 0.0138048643
1628
WabejDS, D(norm sigma)= -0.0017148870
1629
WnmjeDS, D(norm sigma)= 0.0001321128
1630
WbmfeDS, D(norm sigma)= -0.0000323825
1631
Fbe_FDD , D(norm sigma)= 0.8346268445
1632
Fmj_DD, D(norm sigma)= 2.5060234750
1633
WmnijDD, D(norm sigma)= 0.5688011158
1634
WabefDD, D(norm sigma)= 0.3060545593
1635
WmbejDD, D(norm sigma)= -1.2359512704
1636
WmnefDD XAF, D(norm sigma)= 0.0024516132
1637
WmnefDD XLI, D(norm sigma)= 0.0004973699
1640
Total sigma6 norm af clean, D(norm sigma)= 4.2914123124
1645
0 0.450464361462474 0.000969443105143 -0.000861032888304 0.003241619194125 -0.001000927947137
1646
1 0.000000000000071 0.904690477529665 -0.418718323066900 -0.039180014572923 0.106078514239808
1647
2 0.000543619400556 -0.412871610974875 1.710794327350996 -0.762007165205682 0.004187866087541
1648
3 -0.000117074242376 -0.044176658360134 -0.768241204789861 2.060591696301498 -0.832343004583516
1649
4 -0.000004754882004 0.111027216787894 0.009237916661197 -0.835811095877511 2.326841474120328
1650
5 -0.000043927196132 0.089798073602252 -0.171825121527981 -0.027035136305823 0.902247333695590
1651
6 -0.000010639200872 0.051660715058732 -0.125010424274781 0.190253031698155 -0.093366876619488
1655
0 -0.003999948248821 -0.002027532288485
1656
1 0.086384472356522 0.039981328733270
1657
2 -0.175238662461626 -0.123560695618881
1658
3 -0.023219392336692 0.187877890669278
1659
4 0.898974132055621 -0.091486761238521
1660
5 2.297460738137038 0.777514237542380
1661
6 0.777269226664218 2.422776132071145
1662
Root EOM Energy Delta E Res. Norm Conv?
1663
Norm of residual vector 0 before precondition 0.0000295514229
1664
Norm of residual vector 0 after precondition 0.0000295514229
1665
1 0.4504621523 -1.06e-08 2.96e-05 N
1666
Norm of residual vector af preconditioning 0.0000066675999
1667
Iter=19 L=8 resetting norm
1668
SigmaSS, D(norm sigma)= 1.9091302050
1669
FSD , D(norm sigma)= 0.0009992570
1670
WamefSD, D(norm sigma)= -0.0094740976
1671
WmnieSD, D(norm sigma)= 0.0664671203
1672
WmaijDS, D(norm sigma)= 0.0173518996
1673
WabejDS, D(norm sigma)= -0.0017574328
1674
WnmjeDS, D(norm sigma)= 0.0001789762
1675
WbmfeDS, D(norm sigma)= -0.0001641660
1676
Fbe_FDD , D(norm sigma)= 1.0432569812
1677
Fmj_DD, D(norm sigma)= 3.0101574052
1678
WmnijDD, D(norm sigma)= 0.5145907177
1679
WabefDD, D(norm sigma)= 0.2361931296
1680
WmbejDD, D(norm sigma)= -0.9657752227
1681
WmnefDD XAF, D(norm sigma)= 0.0013126140
1682
WmnefDD XLI, D(norm sigma)= 0.0003038948
1685
Total sigma7 norm af clean, D(norm sigma)= 5.8227712815
1690
0 0.450464361462474 0.000969443105143 -0.000861032888304 0.003241619194125 -0.001000927947137
1691
1 0.000000000000071 0.904690477529665 -0.418718323066900 -0.039180014572923 0.106078514239808
1692
2 0.000543619400556 -0.412871610974875 1.710794327350996 -0.762007165205682 0.004187866087541
1693
3 -0.000117074242376 -0.044176658360134 -0.768241204789861 2.060591696301498 -0.832343004583516
1694
4 -0.000004754882004 0.111027216787894 0.009237916661197 -0.835811095877511 2.326841474120328
1695
5 -0.000043927196132 0.089798073602252 -0.171825121527981 -0.027035136305823 0.902247333695590
1696
6 -0.000010639200872 0.051660715058732 -0.125010424274781 0.190253031698155 -0.093366876619488
1697
7 0.000023377554874 -0.115940455603500 0.254530131759389 -0.379785244489448 0.447857595352936
1701
0 -0.003999948248821 -0.002027532288485 -0.002088780223772
1702
1 0.086384472356522 0.039981328733270 -0.105692197580837
1703
2 -0.175238662461626 -0.123560695618881 0.256249685975342
1704
3 -0.023219392336692 0.187877890669278 -0.382947125891426
1705
4 0.898974132055621 -0.091486761238521 0.449326570964703
1706
5 2.297460738137038 0.777514237542380 0.092560052159737
1707
6 0.777269226664218 2.422776132071145 -0.940780279013990
1708
7 0.091678874204244 -0.944116298445409 2.754851281419675
1709
Root EOM Energy Delta E Res. Norm Conv?
1710
Norm of residual vector 0 before precondition 0.0000104053568
1711
Norm of residual vector 0 after precondition 0.0000104053568
1712
1 0.4504621651 1.28e-08 1.04e-05 N
1713
Norm of residual vector af preconditioning 0.0000025290898
1714
Iter=20 L=9 resetting norm
1715
SigmaSS, D(norm sigma)= 1.5953874008
1716
FSD , D(norm sigma)= 0.0017097025
1717
WamefSD, D(norm sigma)= -0.0025444606
1718
WmnieSD, D(norm sigma)= 0.0764429229
1719
WmaijDS, D(norm sigma)= 0.0183455180
1720
WabejDS, D(norm sigma)= -0.0011853114
1721
WnmjeDS, D(norm sigma)= 0.0001845163
1722
WbmfeDS, D(norm sigma)= -0.0001375425
1723
Fbe_FDD , D(norm sigma)= 0.7330817132
1724
Fmj_DD, D(norm sigma)= 3.2559670020
1725
WmnijDD, D(norm sigma)= 0.5784797180
1726
WabefDD, D(norm sigma)= 0.2433378341
1727
WmbejDD, D(norm sigma)= -0.9175966267
1728
WmnefDD XAF, D(norm sigma)= 0.0018520141
1729
WmnefDD XLI, D(norm sigma)= 0.0004114559
1732
Total sigma8 norm af clean, D(norm sigma)= 5.5837358567
1737
0 0.450464361462474 0.000969443105143 -0.000861032888304 0.003241619194125 -0.001000927947137
1738
1 0.000000000000071 0.904690477529665 -0.418718323066900 -0.039180014572923 0.106078514239808
1739
2 0.000543619400556 -0.412871610974875 1.710794327350996 -0.762007165205682 0.004187866087541
1740
3 -0.000117074242376 -0.044176658360134 -0.768241204789861 2.060591696301498 -0.832343004583516
1741
4 -0.000004754882004 0.111027216787894 0.009237916661197 -0.835811095877511 2.326841474120328
1742
5 -0.000043927196132 0.089798073602252 -0.171825121527981 -0.027035136305823 0.902247333695590
1743
6 -0.000010639200872 0.051660715058732 -0.125010424274781 0.190253031698155 -0.093366876619488
1744
7 0.000023377554874 -0.115940455603500 0.254530131759389 -0.379785244489448 0.447857595352936
1745
8 0.000003300347160 0.032904598473324 -0.027686465278820 -0.028124884796283 0.120862556964930
1749
0 -0.003999948248821 -0.002027532288485 -0.002088780223772 -0.002262995219635
1750
1 0.086384472356522 0.039981328733270 -0.105692197580837 0.041667147987491
1751
2 -0.175238662461626 -0.123560695618881 0.256249685975342 -0.029222901009529
1752
3 -0.023219392336692 0.187877890669278 -0.382947125891426 -0.026366215100613
1753
4 0.898974132055621 -0.091486761238521 0.449326570964703 0.119248724367350
1754
5 2.297460738137038 0.777514237542380 0.092560052159737 0.163614606325865
1755
6 0.777269226664218 2.422776132071145 -0.940780279013990 -0.084930883560707
1756
7 0.091678874204244 -0.944116298445409 2.754851281419675 1.184519003613492
1757
8 0.163103800281598 -0.084884096053981 1.187057122246893 2.617882669106153
1758
Root EOM Energy Delta E Res. Norm Conv?
1759
Norm of residual vector 0 before precondition 0.0000044282730
1760
Norm of residual vector 0 after precondition 0.0000044282730
1761
1 0.4504621600 -5.06e-09 4.43e-06 N
1762
Norm of residual vector af preconditioning 0.0000013191888
1763
Iter=21 L=10 resetting norm
1764
SigmaSS, D(norm sigma)= 1.2968921265
1765
FSD , D(norm sigma)= 0.0017708021
1766
WamefSD, D(norm sigma)= 0.0035476562
1767
WmnieSD, D(norm sigma)= 0.0852711705
1768
WmaijDS, D(norm sigma)= 0.0281673061
1769
WabejDS, D(norm sigma)= -0.0004436671
1770
WnmjeDS, D(norm sigma)= 0.0003913835
1771
WbmfeDS, D(norm sigma)= -0.0002380129
1772
Fbe_FDD , D(norm sigma)= 0.4702450371
1773
Fmj_DD, D(norm sigma)= 3.4627836709
1774
WmnijDD, D(norm sigma)= 0.6166206573
1775
WabefDD, D(norm sigma)= 0.2055365890
1776
WmbejDD, D(norm sigma)= -0.8399398681
1777
WmnefDD XAF, D(norm sigma)= 0.0012327100
1778
WmnefDD XLI, D(norm sigma)= 0.0005370333
1781
Total sigma9 norm af clean, D(norm sigma)= 5.3323745944
1786
0 0.450464361462474 0.000969443105143 -0.000861032888304 0.003241619194125 -0.001000927947137
1787
1 0.000000000000071 0.904690477529665 -0.418718323066900 -0.039180014572923 0.106078514239808
1788
2 0.000543619400556 -0.412871610974875 1.710794327350996 -0.762007165205682 0.004187866087541
1789
3 -0.000117074242376 -0.044176658360134 -0.768241204789861 2.060591696301498 -0.832343004583516
1790
4 -0.000004754882004 0.111027216787894 0.009237916661197 -0.835811095877511 2.326841474120328
1791
5 -0.000043927196132 0.089798073602252 -0.171825121527981 -0.027035136305823 0.902247333695590
1792
6 -0.000010639200872 0.051660715058732 -0.125010424274781 0.190253031698155 -0.093366876619488
1793
7 0.000023377554874 -0.115940455603500 0.254530131759389 -0.379785244489448 0.447857595352936
1794
8 0.000003300347160 0.032904598473324 -0.027686465278820 -0.028124884796283 0.120862556964930
1795
9 0.000064659337411 -0.222529296497371 0.396919843170034 -0.265309832739939 0.052220170069842
1799
0 -0.003999948248821 -0.002027532288485 -0.002088780223772 -0.002262995219635 -0.000558378305838
1800
1 0.086384472356522 0.039981328733270 -0.105692197580837 0.041667147987491 -0.220624783542253
1801
2 -0.175238662461626 -0.123560695618881 0.256249685975342 -0.029222901009529 0.400893898860512
1802
3 -0.023219392336692 0.187877890669278 -0.382947125891426 -0.026366215100613 -0.269967733263213
1803
4 0.898974132055621 -0.091486761238521 0.449326570964703 0.119248724367350 0.052263533957322
1804
5 2.297460738137038 0.777514237542380 0.092560052159737 0.163614606325865 -0.001023942359406
1805
6 0.777269226664218 2.422776132071145 -0.940780279013990 -0.084930883560707 0.037305990758864
1806
7 0.091678874204244 -0.944116298445409 2.754851281419675 1.184519003613492 0.230351838383620
1807
8 0.163103800281598 -0.084884096053981 1.187057122246893 2.617882669106153 1.076942272135899
1808
9 -0.001636479731906 0.036905091314913 0.230862132923195 1.076520316157178 2.212227897152057
1809
Root EOM Energy Delta E Res. Norm Conv?
1810
Norm of residual vector 0 before precondition 0.0000034445493
1811
Norm of residual vector 0 after precondition 0.0000034445493
1812
1 0.4504621562 -3.82e-09 3.44e-06 N
1813
Norm of residual vector af preconditioning 0.0000008946592
1814
Iter=22 L=11 resetting norm
1815
SigmaSS, D(norm sigma)= 1.1610324592
1816
FSD , D(norm sigma)= 0.0013150586
1817
WamefSD, D(norm sigma)= 0.0054705671
1818
WmnieSD, D(norm sigma)= 0.0546294426
1819
WmaijDS, D(norm sigma)= 0.0174909835
1820
WabejDS, D(norm sigma)= -0.0012556415
1821
WnmjeDS, D(norm sigma)= 0.0001784479
1822
WbmfeDS, D(norm sigma)= -0.0001301674
1823
Fbe_FDD , D(norm sigma)= 1.0996518005
1824
Fmj_DD, D(norm sigma)= 3.9252089036
1825
WmnijDD, D(norm sigma)= 0.6837030236
1826
WabefDD, D(norm sigma)= 0.2224730344
1827
WmbejDD, D(norm sigma)= -0.9298737282
1828
WmnefDD XAF, D(norm sigma)= 0.0011777011
1829
WmnefDD XLI, D(norm sigma)= 0.0001629324
1832
Total sigma10 norm af clean, D(norm sigma)= 6.2412348173
1837
0 0.450464361462474 0.000969443105143 -0.000861032888304 0.003241619194125 -0.001000927947137
1838
1 0.000000000000071 0.904690477529665 -0.418718323066900 -0.039180014572923 0.106078514239808
1839
2 0.000543619400556 -0.412871610974875 1.710794327350996 -0.762007165205682 0.004187866087541
1840
3 -0.000117074242376 -0.044176658360134 -0.768241204789861 2.060591696301498 -0.832343004583516
1841
4 -0.000004754882004 0.111027216787894 0.009237916661197 -0.835811095877511 2.326841474120328
1842
5 -0.000043927196132 0.089798073602252 -0.171825121527981 -0.027035136305823 0.902247333695590
1843
6 -0.000010639200872 0.051660715058732 -0.125010424274781 0.190253031698155 -0.093366876619488
1844
7 0.000023377554874 -0.115940455603500 0.254530131759389 -0.379785244489448 0.447857595352936
1845
8 0.000003300347160 0.032904598473324 -0.027686465278820 -0.028124884796283 0.120862556964930
1846
9 0.000064659337411 -0.222529296497371 0.396919843170034 -0.265309832739939 0.052220170069842
1847
10 0.000002376275101 0.044254408554393 -0.058647648194473 0.029479684174475 -0.038765605465876
1851
0 -0.003999948248821 -0.002027532288485 -0.002088780223772 -0.002262995219635 -0.000558378305838
1852
1 0.086384472356522 0.039981328733270 -0.105692197580837 0.041667147987491 -0.220624783542253
1853
2 -0.175238662461626 -0.123560695618881 0.256249685975342 -0.029222901009529 0.400893898860512
1854
3 -0.023219392336692 0.187877890669278 -0.382947125891426 -0.026366215100613 -0.269967733263213
1855
4 0.898974132055621 -0.091486761238521 0.449326570964703 0.119248724367350 0.052263533957322
1856
5 2.297460738137038 0.777514237542380 0.092560052159737 0.163614606325865 -0.001023942359406
1857
6 0.777269226664218 2.422776132071145 -0.940780279013990 -0.084930883560707 0.037305990758864
1858
7 0.091678874204244 -0.944116298445409 2.754851281419675 1.184519003613492 0.230351838383620
1859
8 0.163103800281598 -0.084884096053981 1.187057122246893 2.617882669106153 1.076942272135899
1860
9 -0.001636479731906 0.036905091314913 0.230862132923195 1.076520316157178 2.212227897152057
1861
10 -0.138737549041735 0.016603475156909 -0.093536053532037 0.257486884889166 1.244707861778502
1867
2 -0.059550198053218
1869
4 -0.040493510837548
1870
5 -0.141754663311465
1872
7 -0.092016627907521
1875
10 2.495555093945165
1876
Root EOM Energy Delta E Res. Norm Conv?
1877
Norm of residual vector 0 before precondition 0.0000035540310
1878
Norm of residual vector 0 after precondition 0.0000035540310
1879
1 0.4504621560 -2.65e-10 3.55e-06 N
1880
Norm of residual vector af preconditioning 0.0000007550210
1881
Iter=23 L=12 resetting norm
1882
SigmaSS, D(norm sigma)= 1.3587061944
1883
FSD , D(norm sigma)= 0.0018845802
1884
WamefSD, D(norm sigma)= -0.0106945937
1885
WmnieSD, D(norm sigma)= 0.0510212400
1886
WmaijDS, D(norm sigma)= 0.0160663507
1887
WabejDS, D(norm sigma)= -0.0021801928
1888
WnmjeDS, D(norm sigma)= 0.0001563831
1889
WbmfeDS, D(norm sigma)= -0.0001186115
1890
Fbe_FDD , D(norm sigma)= 1.5765859146
1891
Fmj_DD, D(norm sigma)= 5.0727237952
1892
WmnijDD, D(norm sigma)= 0.8220313523
1893
WabefDD, D(norm sigma)= 0.2239405012
1894
WmbejDD, D(norm sigma)= -0.9376976714
1895
WmnefDD XAF, D(norm sigma)= 0.0014122062
1896
WmnefDD XLI, D(norm sigma)= 0.0002487293
1899
Total sigma11 norm af clean, D(norm sigma)= 8.1740861778
1904
0 0.450464361462474 0.000969443105143 -0.000861032888304 0.003241619194125 -0.001000927947137
1905
1 0.000000000000071 0.904690477529665 -0.418718323066900 -0.039180014572923 0.106078514239808
1906
2 0.000543619400556 -0.412871610974875 1.710794327350996 -0.762007165205682 0.004187866087541
1907
3 -0.000117074242376 -0.044176658360134 -0.768241204789861 2.060591696301498 -0.832343004583516
1908
4 -0.000004754882004 0.111027216787894 0.009237916661197 -0.835811095877511 2.326841474120328
1909
5 -0.000043927196132 0.089798073602252 -0.171825121527981 -0.027035136305823 0.902247333695590
1910
6 -0.000010639200872 0.051660715058732 -0.125010424274781 0.190253031698155 -0.093366876619488
1911
7 0.000023377554874 -0.115940455603500 0.254530131759389 -0.379785244489448 0.447857595352936
1912
8 0.000003300347160 0.032904598473324 -0.027686465278820 -0.028124884796283 0.120862556964930
1913
9 0.000064659337411 -0.222529296497371 0.396919843170034 -0.265309832739939 0.052220170069842
1914
10 0.000002376275101 0.044254408554393 -0.058647648194473 0.029479684174475 -0.038765605465876
1915
11 -0.000052989362321 0.122987725632610 -0.222530735783708 0.097628416701875 0.033509259022118
1919
0 -0.003999948248821 -0.002027532288485 -0.002088780223772 -0.002262995219635 -0.000558378305838
1920
1 0.086384472356522 0.039981328733270 -0.105692197580837 0.041667147987491 -0.220624783542253
1921
2 -0.175238662461626 -0.123560695618881 0.256249685975342 -0.029222901009529 0.400893898860512
1922
3 -0.023219392336692 0.187877890669278 -0.382947125891426 -0.026366215100613 -0.269967733263213
1923
4 0.898974132055621 -0.091486761238521 0.449326570964703 0.119248724367350 0.052263533957322
1924
5 2.297460738137038 0.777514237542380 0.092560052159737 0.163614606325865 -0.001023942359406
1925
6 0.777269226664218 2.422776132071145 -0.940780279013990 -0.084930883560707 0.037305990758864
1926
7 0.091678874204244 -0.944116298445409 2.754851281419675 1.184519003613492 0.230351838383620
1927
8 0.163103800281598 -0.084884096053981 1.187057122246893 2.617882669106153 1.076942272135899
1928
9 -0.001636479731906 0.036905091314913 0.230862132923195 1.076520316157178 2.212227897152057
1929
10 -0.138737549041735 0.016603475156909 -0.093536053532037 0.257486884889166 1.244707861778502
1930
11 -0.010255620482484 -0.042259532420884 0.124674536925556 0.075590152611534 -0.570184480188944
1934
0 0.002202884039296 -0.004585516204215
1935
1 0.053574404495546 0.117058397146768
1936
2 -0.059550198053218 -0.223473285534196
1937
3 0.033111794507616 0.099964398271695
1938
4 -0.040493510837548 0.025669678890389
1939
5 -0.141754663311465 -0.014930016148490
1940
6 0.018264056960210 -0.046620254825070
1941
7 -0.092016627907521 0.122724925516839
1942
8 0.258423545574777 0.072985671065770
1943
9 1.251413701896796 -0.576282226058881
1944
10 2.495555093945165 -1.579849206596170
1945
11 -1.582930945715356 3.677474807877672
1946
Root EOM Energy Delta E Res. Norm Conv?
1947
Norm of residual vector 0 before precondition 0.0000012880518
1948
Norm of residual vector 0 after precondition 0.0000012880518
1949
1 0.4504621496 -6.38e-09 1.29e-06 N
1950
Norm of residual vector af preconditioning 0.0000003125800
1953
1 2 3 4 5 6 7 8 9 10
1955
1 0.9999985 0.0180000 0.0065673 0.0028487 0.0017262 -0.0004969 -0.0008524 -0.0013738 -0.0005590 -0.0013726
1956
2 -0.0010912 0.5735182 0.4561029 -0.4357023 -0.1688906 -0.4039772 -0.2337165 -0.1561466 0.0489513 0.0595300
1957
3 -0.0011621 0.0752974 0.6041472 -0.0107890 0.0559628 0.2899820 0.3897572 0.5111666 -0.3109884 -0.0364608
1958
4 -0.0006473 0.2374944 0.3415399 0.3306903 0.1727980 0.4271497 0.0784291 -0.3910720 0.4793994 -0.1931594
1959
5 -0.0002639 0.0863438 0.1821928 0.5267576 0.2289373 -0.0244247 -0.3907189 -0.1612662 -0.3023241 0.5240104
1960
6 0.0001044 -0.1131565 -0.0359293 -0.5119010 0.0224593 0.4373707 0.1703206 -0.2151611 0.1357690 0.6606672
1961
7 -0.0000377 0.0862047 -0.0200345 0.3627093 -0.3703013 -0.2943325 0.3237167 0.3021799 0.3494833 0.4782183
1962
8 -0.0000153 0.1897661 -0.1045243 0.1616859 -0.5467364 0.0814778 0.3185314 -0.3242068 -0.0223459 -0.1271151
1963
9 0.0000089 -0.3154101 0.2120469 -0.0526605 0.3867297 -0.3842951 0.1243173 0.0392883 0.5258132 -0.0069034
1964
10 -0.0000080 0.5162636 -0.3578097 -0.0256117 0.1282216 0.2679293 -0.2519517 0.4135661 0.2694730 0.0131183
1965
11 0.0000050 -0.4017521 0.2875546 0.0025563 -0.4722623 0.1547649 -0.4124731 -0.0180335 0.0887163 -0.0250166
1966
12 0.0000015 -0.1325185 0.0937687 -0.0055402 -0.2459455 0.2041440 -0.3877118 0.3460611 0.2857081 -0.0323995
1970
1 0.0012746 -0.0004616
1971
2 0.0135940 0.0416106
1972
3 -0.1124030 -0.1160107
1973
4 0.2398470 0.1143229
1974
5 -0.2765486 -0.0609701
1975
6 -0.0660183 0.0053024
1976
7 0.3006789 0.0598040
1977
8 -0.6095288 -0.1743868
1978
9 -0.4370670 -0.2788237
1979
10 -0.1014345 -0.4459453
1980
11 0.2112531 -0.5298884
1981
12 -0.3754165 0.6136903
1984
1 2 3 4 5 6 7 8 9 10
1986
1 0.9999985 0.0112709 -0.0063551 -0.0028020 0.0006278 -0.0003004 -0.0018981 -0.0002702 0.0011735 -0.0010535
1987
2 -0.0010895 0.6670638 -0.3053179 0.4344886 -0.2697396 -0.3785913 -0.2173966 0.0951298 -0.0555172 0.0277935
1988
3 -0.0011624 0.2166194 -0.5680700 0.0123674 0.0926553 0.3525628 0.5035606 -0.4555109 0.0684529 0.0607799
1989
4 -0.0006467 0.3054958 -0.2846805 -0.3295740 0.2934698 0.3735995 -0.1503047 0.5628078 0.0961527 -0.2841897
1990
5 -0.0002637 0.1146486 -0.1748081 -0.5246723 0.2409621 -0.1886809 -0.3936152 -0.1908159 -0.4000654 0.4424838
1991
6 0.0001040 -0.1093905 0.0208245 0.5114908 0.1390716 0.4622588 -0.0495951 0.2172280 -0.6205734 0.2555080
1992
7 -0.0000374 0.0909127 0.0568950 -0.3654273 -0.4626042 -0.0925514 0.4528125 0.1057268 -0.5716353 -0.1640524
1993
8 -0.0000147 0.1889877 0.1874286 -0.1671882 -0.5092340 0.3504036 -0.0019420 0.2792106 0.2296681 0.3096235
1994
9 0.0000079 -0.3025675 -0.3392312 0.0591083 0.1693036 -0.4149576 0.2821254 0.4587130 -0.0649884 -0.1286943
1995
10 -0.0000059 0.4376266 0.4890001 0.0225004 0.3512604 0.0058429 0.0918221 -0.1607300 -0.1740241 -0.4438640
1996
11 0.0000027 -0.2499821 -0.2818459 -0.0068542 -0.3602186 0.1998383 -0.4755089 -0.2402505 -0.1542703 -0.5633247
2013
1 2 3 4 5 6 7 8 9 10
2015
1 0.9999985 0.9999985 0.0180000 0.0065673 0.0028487 0.0017262 -0.0004969 -0.0008524 -0.0013738 -0.0005590
2016
2 -0.0010912 -0.0010895 0.5735182 0.4561029 -0.4357023 -0.1688906 -0.4039772 -0.2337165 -0.1561466 0.0489513
2017
3 -0.0011621 -0.0011624 0.0752974 0.6041472 -0.0107890 0.0559628 0.2899820 0.3897572 0.5111666 -0.3109884
2018
4 -0.0006473 -0.0006467 0.2374944 0.3415399 0.3306903 0.1727980 0.4271497 0.0784291 -0.3910720 0.4793994
2019
5 -0.0002639 -0.0002637 0.0863438 0.1821928 0.5267576 0.2289373 -0.0244247 -0.3907189 -0.1612662 -0.3023241
2020
6 0.0001044 0.0001040 -0.1131565 -0.0359293 -0.5119010 0.0224593 0.4373707 0.1703206 -0.2151611 0.1357690
2021
7 -0.0000377 -0.0000374 0.0862047 -0.0200345 0.3627093 -0.3703013 -0.2943325 0.3237167 0.3021799 0.3494833
2022
8 -0.0000153 -0.0000147 0.1897661 -0.1045243 0.1616859 -0.5467364 0.0814778 0.3185314 -0.3242068 -0.0223459
2023
9 0.0000089 0.0000079 -0.3154101 0.2120469 -0.0526605 0.3867297 -0.3842951 0.1243173 0.0392883 0.5258132
2024
10 -0.0000080 -0.0000059 0.5162636 -0.3578097 -0.0256117 0.1282216 0.2679293 -0.2519517 0.4135661 0.2694730
2025
11 0.0000050 0.0000027 -0.4017521 0.2875546 0.0025563 -0.4722623 0.1547649 -0.4124731 -0.0180335 0.0887163
2026
12 0.0000015 0.0000000 -0.1325185 0.0937687 -0.0055402 -0.2459455 0.2041440 -0.3877118 0.3460611 0.2857081
2028
11 12 13 14 15 16 17 18 19 20
2030
1 -0.0013726 0.0012746 -0.0004616 0.0112709 -0.0063551 -0.0028020 0.0006278 -0.0003004 -0.0018981 -0.0002702
2031
2 0.0595300 0.0135940 0.0416106 0.6670638 -0.3053179 0.4344886 -0.2697396 -0.3785913 -0.2173966 0.0951298
2032
3 -0.0364608 -0.1124030 -0.1160107 0.2166194 -0.5680700 0.0123674 0.0926553 0.3525628 0.5035606 -0.4555109
2033
4 -0.1931594 0.2398470 0.1143229 0.3054958 -0.2846805 -0.3295740 0.2934698 0.3735995 -0.1503047 0.5628078
2034
5 0.5240104 -0.2765486 -0.0609701 0.1146486 -0.1748081 -0.5246723 0.2409621 -0.1886809 -0.3936152 -0.1908159
2035
6 0.6606672 -0.0660183 0.0053024 -0.1093905 0.0208245 0.5114908 0.1390716 0.4622588 -0.0495951 0.2172280
2036
7 0.4782183 0.3006789 0.0598040 0.0909127 0.0568950 -0.3654273 -0.4626042 -0.0925514 0.4528125 0.1057268
2037
8 -0.1271151 -0.6095288 -0.1743868 0.1889877 0.1874286 -0.1671882 -0.5092340 0.3504036 -0.0019420 0.2792106
2038
9 -0.0069034 -0.4370670 -0.2788237 -0.3025675 -0.3392312 0.0591083 0.1693036 -0.4149576 0.2821254 0.4587130
2039
10 0.0131183 -0.1014345 -0.4459453 0.4376266 0.4890001 0.0225004 0.3512604 0.0058429 0.0918221 -0.1607300
2040
11 -0.0250166 0.2112531 -0.5298884 -0.2499821 -0.2818459 -0.0068542 -0.3602186 0.1998383 -0.4755089 -0.2402505
2041
12 -0.0323995 -0.3754165 0.6136903 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2045
1 0.0011735 -0.0010535 -0.0006426
2046
2 -0.0555172 0.0277935 -0.0386623
2047
3 0.0684529 0.0607799 0.1564539
2048
4 0.0961527 -0.2841897 -0.2376963
2049
5 -0.4000654 0.4424838 0.2207965
2050
6 -0.6205734 0.2555080 0.0350460
2051
7 -0.5716353 -0.1640524 -0.2402944
2052
8 0.2296681 0.3096235 0.5430832
2053
9 -0.0649884 -0.1286943 0.5305745
2054
10 -0.1740241 -0.4438640 0.4202536
2055
11 -0.1542703 -0.5633247 0.2382121
2056
12 0.0000000 0.0000000 0.0000000
2057
Iter=24 L=2 The G Matrix
2061
0 0.450462149570133 0.001558558518753
2062
1 0.000000000023467 0.619287248968350
2063
Root EOM Energy Delta E Res. Norm Conv?
2064
Norm of residual vector 0 before precondition 0.0000012881571
2065
Norm of residual vector 0 after precondition 0.0000012881571
2066
1 0.4504621496 -2.17e-13 1.29e-06 N
2067
Norm of residual vector af preconditioning 0.0000003125845
2068
Iter=25 L=3 resetting norm
2069
SigmaSS, D(norm sigma)= 1.0870622905
2070
FSD , D(norm sigma)= 0.0020063668
2071
WamefSD, D(norm sigma)= 0.0117258716
2072
WmnieSD, D(norm sigma)= -0.0047218744
2073
WmaijDS, D(norm sigma)= 0.0261037713
2074
WabejDS, D(norm sigma)= -0.0031567171
2075
WnmjeDS, D(norm sigma)= 0.0002849629
2076
WbmfeDS, D(norm sigma)= -0.0002829533
2077
Fbe_FDD , D(norm sigma)= 0.6590862138
2078
Fmj_DD, D(norm sigma)= 2.5976245310
2079
WmnijDD, D(norm sigma)= 0.5265260121
2080
WabefDD, D(norm sigma)= 0.2368099383
2081
WmbejDD, D(norm sigma)= -0.9404580156
2082
WmnefDD XAF, D(norm sigma)= 0.0015082330
2083
WmnefDD XLI, D(norm sigma)= 0.0003334411
2086
Total sigma2 norm af clean, D(norm sigma)= 4.2004520719
2091
0 0.450462149570133 0.001558558518753 -0.001099991599148
2092
1 0.000000000023467 0.619287248968350 -0.181165237519195
2093
2 0.000000716279062 -0.179707200453536 2.220008437059875
2094
Root EOM Energy Delta E Res. Norm Conv?
2095
Norm of residual vector 0 before precondition 0.0000003394720
2096
Norm of residual vector 0 after precondition 0.0000003394720
2097
1 0.4504621493 -2.60e-10 3.39e-07 Y
2098
Collapsing to only 1 vector(s).
2103
1 1.0000000 -0.0095993 0.0007076
2104
2 -0.0000005 -0.9938637 0.1110829
2105
3 -0.0000005 -0.1101947 -0.9938109
2110
1 -1.0000000 -0.0092314
2111
2 0.0000000 -0.9999574
2116
1 1.0000000 -0.0095993 0.0007076
2117
2 -0.0000005 -0.9938637 0.1110829
2118
3 -0.0000005 -0.1101947 -0.9938109
722
2120
Procedure converged for 1 root(s).
723
Energy written to chkpt -75.2633489486
724
<R|R> = 1.0000000000000000
725
EOM CCSD R0 for root 0 = 0.00779846002
2121
Energy written to chkpt:Etot -75.2633489484
2122
<R|R> = 0.9999999999999999
2123
EOM CCSD R0 for root 0 = 0.00779842553
727
2125
Final Energetic Summary for Converged Roots of Irrep B1
728
Excitation Energy Total Energy
2126
Excitation Energy Total Energy
729
2127
(eV) (cm^-1) (au) (au)
730
EOM State 1 12.258 98865.0 0.4504621491 -75.2633489486
2128
EOM State 1 12.258 98865.0 0.4504621493 -75.2633489484
732
2130
Largest components of excited wave function #1:
746
******************************************************************************
747
tstop called on boromir.chem
748
Mon Apr 26 12:15:57 2004
750
user time = 3.20 seconds = 0.05 minutes
751
system time = 2.48 seconds = 0.04 minutes
752
total time = 6 seconds = 0.10 minutes
753
******************************************************************************
754
tstart called on boromir.chem
755
Mon Apr 26 12:15:57 2004
2144
2 3 0 5 0.0281860707
2145
2 3 5 0 -0.0281860707
2146
3 2 0 5 -0.0281860707
2147
3 2 5 0 0.0281860707
2148
2 4 0 7 0.0278311803
2150
4 2 7 0 -0.0376311572
2151
4 2 9 0 0.0224932099
2152
2 1 6 5 -0.0163404663
2153
2 1 2 0 -0.0154078870
2154
4 2 7 2 -0.0140777722
2156
3 2 0 6 0.3213266105
2157
3 4 7 6 -0.0848219329
2158
4 2 7 0 -0.0696519032
2159
2 2 1 0 0.0553123807
2160
2 4 0 7 0.0541333423
2162
Total # of sigma evaluations: 23
2163
******************************************************************************
2164
tstop called on augustus.chemistry.gatech.edu
2165
Wed Mar 12 18:29:35 2008
2167
user time = 0.36 seconds = 0.01 minutes
2168
system time = 0.33 seconds = 0.01 minutes
2169
total time = 0 seconds = 0.00 minutes
2170
******************************************************************************
2171
tstart called on augustus.chemistry.gatech.edu
2172
Wed Mar 12 18:29:35 2008
758
2175
**************************