506
500
wrote 89881 integrals to file92
508
502
iter total energy delta E delta P diiser
509
1 -150.7798734918 1.875042e+02 0.000000e+00 0.000000e+00
510
2 -150.7968795049 1.700601e-02 4.113526e-04 4.624334e-02
511
3 -150.7984222281 1.542723e-03 1.311775e-04 1.244401e-02
512
4 -150.7985424811 1.202530e-04 3.701615e-05 2.730267e-03
513
5 -150.7985652635 2.278235e-05 1.906350e-05 1.122043e-03
514
6 -150.7985671961 1.932633e-06 6.842201e-06 3.413288e-04
515
7 -150.7985672705 7.437254e-08 1.307514e-06 7.716250e-05
516
8 -150.7985672740 3.506926e-09 2.319086e-07 1.637437e-05
517
9 -150.7985672748 8.840857e-10 1.491553e-07 8.515837e-06
518
10 -150.7985672749 5.920242e-11 3.118075e-08 2.295076e-06
519
11 -150.7985672749 1.122658e-11 1.531293e-08 8.810234e-07
520
12 -150.7985672749 9.947598e-13 4.197765e-09 2.334592e-07
521
13 -150.7985672749 8.526513e-14 1.150630e-09 6.823152e-08
522
14 -150.7985672749 0.000000e+00 4.441874e-10 2.984974e-08
523
15 -150.7985672749 0.000000e+00 1.278824e-10 7.572049e-09
524
16 -150.7985672749 0.000000e+00 2.176399e-11 1.376917e-09
525
17 -150.7985672749 0.000000e+00 1.057481e-11 5.660956e-10
526
18 -150.7985672749 0.000000e+00 2.766107e-12 2.221272e-10
527
19 -150.7985672749 0.000000e+00 1.331114e-12 9.100753e-11
528
20 -150.7985672749 2.842171e-14 5.065240e-13 3.017672e-11
529
21 -150.7985672749 -2.842171e-14 1.947496e-13 1.169541e-11
530
22 -150.7985672749 0.000000e+00 8.051231e-14 3.753748e-12
503
1 -150.7758562830 1.869934e+02 0.000000e+00 0.000000e+00
504
2 -150.7926599695 1.680369e-02 4.088853e-04 4.599893e-02
505
3 -150.7941598020 1.499833e-03 1.297929e-04 1.237885e-02
506
4 -150.7942737789 1.139769e-04 3.441314e-05 2.482015e-03
507
5 -150.7942991145 2.533563e-05 2.036614e-05 1.050367e-03
508
6 -150.7943012647 2.150246e-06 7.372983e-06 3.422254e-04
509
7 -150.7943013733 1.085880e-07 1.487669e-06 8.355545e-05
510
8 -150.7943013862 1.289891e-08 3.829370e-07 2.822829e-05
511
9 -150.7943013905 4.278093e-09 3.141553e-07 1.593402e-05
512
10 -150.7943013907 2.020215e-10 6.513417e-08 4.240825e-06
513
11 -150.7943013907 2.398792e-11 2.396050e-08 1.340074e-06
514
12 -150.7943013907 1.961098e-12 5.578877e-09 3.602497e-07
515
13 -150.7943013907 -2.842171e-14 1.573896e-09 1.285255e-07
516
14 -150.7943013907 -2.273737e-13 5.884025e-10 4.575365e-08
517
15 -150.7943013907 5.400125e-13 1.513308e-10 1.133907e-08
518
16 -150.7943013907 -2.273737e-13 3.365756e-11 2.598177e-09
532
520
No phase correction possible.
534
522
Orbital energies (a.u.):
536
524
Doubly occupied orbitals
537
1A -20.624630 1B -20.624354 2A -1.465935
538
2B -1.247421 3A -0.768217 3B -0.671386
539
4A -0.593475 4B -0.520811 5A -0.488834
525
1A -20.627178 1B -20.626922 2A -1.455221
526
2B -1.252804 3A -0.762003 3B -0.668397
527
4A -0.585792 4B -0.524725 5A -0.492587
541
529
Unoccupied orbitals
542
5B 0.188547 6A 0.238927 6B 0.325628
543
7B 0.789340 7A 0.833805 8B 0.848034
544
8A 0.869579 9A 0.937009 9B 0.996322
545
10A 1.072310 10B 1.129375 11A 1.170186
546
11B 1.350825 12A 1.554905 12B 1.567548
547
13A 1.679291 13B 1.688810 14B 2.102687
548
14A 2.159650 15A 2.347502 15B 2.451380
549
16A 2.480431 17A 2.600484 16B 2.732714
550
17B 2.836169 18A 2.906436 18B 3.184377
551
19A 3.438964 19B 3.465886 20A 4.085099
552
20B 4.488142 21A 45.221288 21B 45.422704
555
SCF total energy = -150.798567274921
556
kinetic energy = 150.781615963263
557
nuc. attr. energy = -431.817305587746
558
elec. rep. energy = 130.237122349562
559
potential energy = -301.580183238184
560
virial theorem = 1.999887589704
530
5B 0.174337 6A 0.238945 6B 0.318038
531
7B 0.793063 7A 0.832174 8B 0.845582
532
8A 0.870202 9A 0.946127 9B 0.995644
533
10A 1.071543 10B 1.129078 11A 1.170495
534
11B 1.342856 12A 1.555419 12B 1.566611
535
13A 1.673708 13B 1.690789 14B 2.102360
536
14A 2.147181 15A 2.318094 15B 2.452757
537
16A 2.476842 17A 2.601494 16B 2.723822
538
17B 2.825952 18A 2.883971 18B 3.176643
539
19A 3.433100 19B 3.461192 20A 4.078774
540
20B 4.475024 21A 45.207541 21B 45.418435
543
SCF total energy = -150.794301390729
544
kinetic energy = 150.738120432094
545
nuc. attr. energy = -430.770482295327
546
elec. rep. energy = 129.238060472504
547
potential energy = -301.532421822823
548
virial theorem = 1.999627433145
561
549
wavefunction norm = 1.000000000000
562
550
******************************************************************************
563
tstop called on diadem.giga.net
564
Fri Apr 23 15:26:54 2004
551
tstop called on mac4704.local
552
Fri Apr 6 12:42:52 2007
566
user time = 0.10 seconds = 0.00 minutes
567
system time = 0.01 seconds = 0.00 minutes
554
user time = 0.18 seconds = 0.00 minutes
555
system time = 0.03 seconds = 0.00 minutes
568
556
total time = 0 seconds = 0.00 minutes
569
557
******************************************************************************
570
tstart called on diadem.giga.net
571
Fri Apr 23 15:26:54 2004
558
tstart called on mac4704.local
559
Fri Apr 6 12:42:52 2007
573
561
--------------------------------------------
574
562
CINTS: An integrals program written in C
619
607
------------------------------------------------------
621
609
Cartesian geometry and possibly gradient in a.u. with masses
622
1.0 1.00782503 2.1584172304 -0.8320632376 1.1553529561
623
8.0 15.99491462 1.3863887742 0.0944968275 -0.0727977396
624
8.0 15.99491462 -1.3863887742 -0.0944968275 -0.0727977396
625
1.0 1.00782503 -2.1584172304 0.8320632376 1.1553529561
626
0.0015051069 0.0388015842 -0.0467440851
627
0.0706416986 -0.0564970931 0.0467440851
628
-0.0706416986 0.0564970931 0.0467440851
629
-0.0015051069 -0.0388015842 -0.0467440851
610
1.0 1.00782503 2.1854527205 -0.8317306262 1.1553529614
611
8.0 15.99491462 1.4140816604 0.0953767953 -0.0727977400
612
8.0 15.99491462 -1.4140816604 -0.0953767953 -0.0727977400
613
1.0 1.00782503 -2.1854527205 0.8317306262 1.1553529614
614
0.0018995747 0.0392202106 -0.0476168304
615
0.0822983054 -0.0561809840 0.0476168304
616
-0.0822983054 0.0561809840 0.0476168304
617
-0.0018995747 -0.0392202106 -0.0476168304
618
Searching for geometrical constraints...1 found.
619
Coordinates to be constrained:
631
622
Simple Internal Coordinates and Values
633
624
(1 1 2) (0.91087617)
635
626
(3 3 4) (0.91087617)
637
(4 1 2 3) (114.25948583)
638
(5 2 3 4) (114.25948583)
628
(4 1 2 3) (114.25948537)
629
(5 2 3 4) (114.25948537)
640
631
(6 1 2 3 4) (77.00000000)
642
633
** Taking normal optimization step. **
644
Current SCF energy before step -150.7985672749
635
Current SCF energy before step -150.7943013907
646
637
Taking geometry step number 2
648
BuB^t Determinant: 7.798612e-01
639
BuB^t Determinant: 7.758051e-01
650
641
Force Constants read from PSIF_OPTKING
652
643
Performing BFGS Hessian update with previous 1 gradient(s).
654
Scaling displacements by 0.245555
645
Scaling displacements by 0.281735
656
647
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
657
Value Force Displacement New Value
658
1 0.9108761701 0.4412928270 0.0116017297 0.9224778998
659
2 1.4706952458 -0.5831074765 -0.0339441563 1.4367510895
660
3 0.9108761701 0.4412928270 0.0116017297 0.9224778998
661
4 1.9942042295 -0.2152308627 -0.0853989989 1.9088052306
662
5 1.9942042294 -0.2152308627 -0.0853989989 1.9088052306
663
6 1.3439035240 0.0076433773 0.4031710572 1.7470745812
664
MAX force: 0.5831074765 RMS force: 0.3701801627
648
Value Force Displacement New Value
649
1 0.91087617 0.44693073 0.01313211 0.92400828
650
2 1.50000000 0.00000000 0.00000000 1.50000000
651
3 0.91087617 0.44693073 0.01313211 0.92400828
652
4 1.99420422 -0.22079133 -0.09796243 1.89624179
653
5 1.99420422 -0.22079133 -0.09796243 1.89624179
654
6 1.34390352 0.00603622 0.40317106 1.74707458
655
MAX force: 0.4469307330 RMS force: 0.2878159759
666
657
Back-transformation to cartesian coordinates...
667
658
Iter RMS Delta(dx) RMS Delta(dq)
668
2 0.068333165392 0.014845697304
669
3 0.008103676932 0.000230144708
670
4 0.000105522818 0.000000027978
671
5 0.000000016274 0.000000000000
659
2 0.067449691089 0.015908474094
660
3 0.008586375429 0.000258914520
661
4 0.000116191792 0.000000035864
662
5 0.000000020367 0.000000000000
672
663
Convergence to displaced geometry took 5 iterations.
674
665
New Cartesian Geometry in a.u.
675
1.0 2.0404664496 -1.0828480594 0.9934290674
676
8.0 1.3521081708 0.1212401256 -0.0625950626
677
8.0 -1.3521081708 -0.1212401256 -0.0625950626
678
1.0 -2.0404664496 1.0828480594 0.9934290674
666
1.0 2.0792580821 -1.0900721946 0.9993928004
667
8.0 1.4118273406 0.1243673418 -0.0629708320
668
8.0 -1.4118273406 -0.1243673418 -0.0629708320
669
1.0 -2.0792580821 1.0900721946 0.9993928004
680
671
Geometry written to chkpt
682
673
******** OPTKING execution completed ********
684
675
******************************************************************************
685
tstart called on diadem.giga.net
686
Fri Apr 23 15:26:55 2004
676
tstart called on mac4704.local
677
Fri Apr 6 12:42:53 2007
688
679
--------------------------------------------
689
680
CINTS: An integrals program written in C
771
762
reading integrals in the IWL format from files 33,35,36,37
772
wrote 89890 integrals to file92
763
wrote 89881 integrals to file92
774
765
iter total energy delta E delta P diiser
775
1 -150.8013988915 1.881151e+02 0.000000e+00 0.000000e+00
776
2 -150.8107690204 9.370129e-03 3.186341e-04 3.363886e-02
777
3 -150.8117591989 9.901785e-04 1.084195e-04 8.733763e-03
778
4 -150.8118816093 1.224104e-04 4.231845e-05 3.317817e-03
779
5 -150.8119054447 2.383542e-05 2.044824e-05 1.576771e-03
780
6 -150.8119105922 5.147418e-06 1.163724e-05 6.479862e-04
781
7 -150.8119111765 5.843851e-07 3.614291e-06 2.153998e-04
782
8 -150.8119112443 6.771432e-08 1.398381e-06 7.478014e-05
783
9 -150.8119112458 1.535085e-09 2.148536e-07 9.383331e-06
784
10 -150.8119112458 1.065814e-11 1.280037e-08 8.280408e-07
785
11 -150.8119112458 1.051603e-12 4.007149e-09 3.221925e-07
786
12 -150.8119112458 1.136868e-13 1.030406e-09 9.280577e-08
787
13 -150.8119112458 2.842171e-14 4.843805e-10 3.519060e-08
788
14 -150.8119112458 0.000000e+00 3.107233e-10 2.042857e-08
789
15 -150.8119112458 0.000000e+00 1.352357e-10 8.556249e-09
790
16 -150.8119112458 0.000000e+00 5.583043e-11 3.070371e-09
791
17 -150.8119112458 -2.842171e-14 2.066670e-11 9.122686e-10
792
18 -150.8119112458 2.842171e-14 2.217869e-12 1.483227e-10
793
19 -150.8119112458 0.000000e+00 6.595714e-13 3.694161e-11
794
20 -150.8119112458 0.000000e+00 1.314718e-13 6.996343e-12
795
21 -150.8119112458 0.000000e+00 5.946621e-14 2.870787e-12
766
1 -150.7947170258 1.869878e+02 0.000000e+00 0.000000e+00
767
2 -150.8041197955 9.402770e-03 3.140180e-04 3.439691e-02
768
3 -150.8051138385 9.940430e-04 1.074456e-04 9.271573e-03
769
4 -150.8052302742 1.164356e-04 3.610334e-05 3.363178e-03
770
5 -150.8052690134 3.873928e-05 2.559275e-05 1.992615e-03
771
6 -150.8052775126 8.499206e-06 1.448495e-05 8.898025e-04
772
7 -150.8052786138 1.101202e-06 4.977763e-06 2.507544e-04
773
8 -150.8052787315 1.177045e-07 1.852235e-06 8.580525e-05
774
9 -150.8052787340 2.452794e-09 2.731995e-07 1.062599e-05
775
10 -150.8052787340 1.551825e-11 1.759502e-08 8.442295e-07
776
11 -150.8052787340 1.563194e-12 4.767321e-09 3.703191e-07
777
12 -150.8052787340 5.684342e-14 1.268071e-09 1.360973e-07
778
13 -150.8052787340 8.526513e-14 8.320158e-10 6.177172e-08
779
14 -150.8052787340 2.273737e-13 4.206760e-10 2.760546e-08
780
15 -150.8052787340 -2.557954e-13 1.752103e-10 1.233760e-08
781
16 -150.8052787340 1.136868e-13 8.046821e-11 4.720878e-09
797
783
No phase correction possible.
799
785
Orbital energies (a.u.):
801
787
Doubly occupied orbitals
802
1A -20.622095 1B -20.621790 2A -1.480671
803
2B -1.232903 3A -0.752557 3B -0.695092
804
4A -0.608228 5A -0.500675 4B -0.494584
788
1A -20.628030 1B -20.627770 2A -1.455999
789
2B -1.244219 3A -0.738166 3B -0.688385
790
4A -0.592607 5A -0.507569 4B -0.504550
806
792
Unoccupied orbitals
807
5B 0.210731 6A 0.239545 6B 0.328161
808
7B 0.778491 7A 0.832787 8A 0.860294
809
8B 0.862058 9A 0.919352 9B 0.975568
810
10B 1.108563 10A 1.109027 11A 1.195991
811
11B 1.369947 12A 1.509148 12B 1.532276
812
13B 1.652410 13A 1.702136 14A 2.142750
813
14B 2.194445 15A 2.358363 15B 2.431813
814
16A 2.505620 17A 2.569640 16B 2.727089
815
17B 2.870005 18A 2.978569 18B 3.121061
816
19A 3.429166 19B 3.435655 20A 4.110658
817
20B 4.472687 21A 45.246190 21B 45.417912
820
SCF total energy = -150.811911245809
821
kinetic energy = 150.806906835839
822
nuc. attr. energy = -433.040905484067
823
elec. rep. energy = 131.422087402419
824
potential energy = -301.618818081648
825
virial theorem = 1.999966816879
793
5B 0.182307 6A 0.238324 6B 0.309632
794
7B 0.784577 7A 0.830455 8B 0.856158
795
8A 0.860215 9A 0.937364 9B 0.971691
796
10A 1.106436 10B 1.109496 11A 1.195502
797
11B 1.357134 12A 1.511732 12B 1.533124
798
13B 1.646401 13A 1.690928 14A 2.131005
799
14B 2.190917 15A 2.268282 15B 2.432272
800
16A 2.486108 17A 2.586098 16B 2.713018
801
17B 2.839343 18A 2.937471 18B 3.094322
802
19A 3.403075 19B 3.439227 20A 4.095150
803
20B 4.446810 21A 45.213952 21B 45.410568
806
SCF total energy = -150.805278734020
807
kinetic energy = 150.699290732443
808
nuc. attr. energy = -430.721329046522
809
elec. rep. energy = 129.216759580059
810
potential energy = -301.504569466463
811
virial theorem = 1.999297186395
826
812
wavefunction norm = 1.000000000000
827
813
******************************************************************************
828
tstop called on diadem.giga.net
829
Fri Apr 23 15:26:56 2004
814
tstop called on mac4704.local
815
Fri Apr 6 12:42:53 2007
831
user time = 0.09 seconds = 0.00 minutes
832
system time = 0.01 seconds = 0.00 minutes
817
user time = 0.18 seconds = 0.00 minutes
818
system time = 0.05 seconds = 0.00 minutes
833
819
total time = 0 seconds = 0.00 minutes
834
820
******************************************************************************
835
tstart called on diadem.giga.net
836
Fri Apr 23 15:26:56 2004
821
tstart called on mac4704.local
822
Fri Apr 6 12:42:53 2007
838
824
--------------------------------------------
839
825
CINTS: An integrals program written in C
884
870
------------------------------------------------------
886
872
Cartesian geometry and possibly gradient in a.u. with masses
887
1.0 1.00782503 2.0404664496 -1.0828480594 0.9934290674
888
8.0 15.99491462 1.3521081708 0.1212401256 -0.0625950626
889
8.0 15.99491462 -1.3521081708 -0.1212401256 -0.0625950626
890
1.0 1.00782503 -2.0404664496 1.0828480594 0.9934290674
891
0.0038564718 0.0304059212 -0.0250142299
892
0.0457660118 -0.0448703434 0.0250142299
893
-0.0457660118 0.0448703434 0.0250142299
894
-0.0038564718 -0.0304059212 -0.0250142299
873
1.0 1.00782503 2.0792580821 -1.0900721946 0.9993928004
874
8.0 15.99491462 1.4118273406 0.1243673418 -0.0629708320
875
8.0 15.99491462 -1.4118273406 -0.1243673418 -0.0629708320
876
1.0 1.00782503 -2.0792580821 1.0900721946 0.9993928004
877
0.0056915282 0.0301325502 -0.0245643551
878
0.0741605496 -0.0422391429 0.0245643551
879
-0.0741605496 0.0422391429 0.0245643551
880
-0.0056915282 -0.0301325502 -0.0245643551
881
Searching for geometrical constraints...1 found.
882
Coordinates to be constrained:
896
885
Simple Internal Coordinates and Values
902
(4 1 2 3) (109.36648363)
903
(5 2 3 4) (109.36648363)
891
(4 1 2 3) (108.64665143)
892
(5 2 3 4) (108.64665143)
905
894
(6 1 2 3 4) (100.10000000)
907
896
** Taking normal optimization step. **
909
Current SCF energy before step -150.8119112458
898
Current SCF energy before step -150.8052787340
911
900
Taking geometry step number 3
913
BuB^t Determinant: 6.603940e-01
902
BuB^t Determinant: 6.401338e-01
915
904
Force Constants read from PSIF_OPTKING
917
906
Performing BFGS Hessian update with previous 2 gradient(s).
919
Scaling displacements by 1.000000
908
Scaling displacements by 0.925596
921
910
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
922
Value Force Displacement New Value
923
1 0.9224778998 0.2853274055 0.0207096354 0.9431875352
924
2 1.4367510895 -0.3965492950 -0.0742594957 1.3624915938
925
3 0.9224778998 0.2853274055 0.0207096354 0.9431875352
926
4 1.9088052306 -0.1453362099 -0.1574055821 1.7513996485
927
5 1.9088052306 -0.1453362099 -0.1574055821 1.7513996485
928
6 1.7470745812 0.0003513482 0.3741885358 2.1212631170
929
MAX force: 0.3965492950 RMS force: 0.2457370381
911
Value Force Displacement New Value
912
1 0.92400828 0.27786860 0.01911801 0.94312630
913
2 1.50000000 0.00000000 0.00000000 1.50000000
914
3 0.92400828 0.27786860 0.01911801 0.94312630
915
4 1.89624179 -0.15343514 -0.19109529 1.70514649
916
5 1.89624179 -0.15343514 -0.19109529 1.70514649
917
6 1.74707458 0.00088135 0.52412237 2.27119696
918
MAX force: 0.2778685975 RMS force: 0.1832609151
931
920
Back-transformation to cartesian coordinates...
932
921
Iter RMS Delta(dx) RMS Delta(dq)
933
2 0.087589138160 0.018535204602
934
3 0.010296485810 0.000328017985
935
4 0.000150198949 0.000000061803
936
5 0.000000033946 0.000000000000
937
Convergence to displaced geometry took 5 iterations.
922
2 0.103720556292 0.031492330375
923
3 0.018027888245 0.000939205920
924
4 0.000429261426 0.000000497485
925
5 0.000000275999 0.000000000000
926
6 0.000000000000 0.000000000000
927
Convergence to displaced geometry took 6 iterations.
939
929
New Cartesian Geometry in a.u.
940
1.0 1.7765922681 -1.3300676701 0.8054594699
941
8.0 1.2784025523 0.1516673690 -0.0507512691
942
8.0 -1.2784025523 -0.1516673690 -0.0507512691
943
1.0 -1.7765922681 1.3300676701 0.8054594699
930
1.0 1.8313957967 -1.3976332214 0.7004715071
931
8.0 1.4076353893 0.1651856117 -0.0441360730
932
8.0 -1.4076353893 -0.1651856117 -0.0441360730
933
1.0 -1.8313957967 1.3976332214 0.7004715071
945
935
Geometry written to chkpt
947
937
******** OPTKING execution completed ********
949
939
******************************************************************************
950
tstart called on diadem.giga.net
951
Fri Apr 23 15:26:57 2004
940
tstart called on mac4704.local
941
Fri Apr 6 12:42:54 2007
953
943
--------------------------------------------
954
944
CINTS: An integrals program written in C
1036
1026
reading integrals in the IWL format from files 33,35,36,37
1037
wrote 90018 integrals to file92
1027
wrote 89881 integrals to file92
1039
1029
iter total energy delta E delta P diiser
1040
1 -150.8044508760 1.895910e+02 0.000000e+00 0.000000e+00
1041
2 -150.8167867562 1.233588e-02 3.605979e-04 3.611378e-02
1042
3 -150.8179782089 1.191453e-03 1.182597e-04 7.756229e-03
1043
4 -150.8181187274 1.405185e-04 4.686696e-05 3.138399e-03
1044
5 -150.8181418624 2.313501e-05 2.322782e-05 1.364292e-03
1045
6 -150.8181447429 2.880549e-06 8.569004e-06 4.605032e-04
1046
7 -150.8181451895 4.466188e-07 3.386709e-06 2.140407e-04
1047
8 -150.8181452546 6.501870e-08 1.306902e-06 8.178162e-05
1048
9 -150.8181452586 4.017352e-09 3.571739e-07 1.779370e-05
1049
10 -150.8181452586 3.907985e-11 2.119661e-08 1.318172e-06
1050
11 -150.8181452586 3.041123e-12 6.814972e-09 4.025056e-07
1051
12 -150.8181452586 1.989520e-13 1.899889e-09 1.147653e-07
1052
13 -150.8181452586 2.842171e-14 7.149125e-10 5.453534e-08
1053
14 -150.8181452586 0.000000e+00 3.830667e-10 2.451927e-08
1054
15 -150.8181452586 2.842171e-14 2.041137e-10 9.556515e-09
1055
16 -150.8181452586 0.000000e+00 6.542565e-11 4.731548e-09
1056
17 -150.8181452586 -2.842171e-14 2.820118e-11 1.780387e-09
1057
18 -150.8181452586 2.842171e-14 6.909743e-12 3.476931e-10
1058
19 -150.8181452586 0.000000e+00 6.932265e-13 3.934343e-11
1059
20 -150.8181452586 0.000000e+00 1.535303e-13 8.888752e-12
1060
21 -150.8181452586 0.000000e+00 8.151485e-14 5.670547e-12
1030
1 -150.7906262727 1.870771e+02 0.000000e+00 0.000000e+00
1031
2 -150.8101782590 1.955199e-02 4.440090e-04 4.668323e-02
1032
3 -150.8121841566 2.005898e-03 1.535326e-04 1.134562e-02
1033
4 -150.8123990568 2.149001e-04 4.913767e-05 3.947175e-03
1034
5 -150.8124673996 6.834283e-05 3.597143e-05 2.453975e-03
1035
6 -150.8124799215 1.252194e-05 1.696509e-05 1.150984e-03
1036
7 -150.8124826433 2.721819e-06 7.681116e-06 4.555101e-04
1037
8 -150.8124831465 5.031547e-07 3.862624e-06 1.535014e-04
1038
9 -150.8124831657 1.918471e-08 8.082786e-07 2.909501e-05
1039
10 -150.8124831658 1.096225e-10 4.864547e-08 2.816565e-06
1040
11 -150.8124831658 1.014655e-11 1.506659e-08 9.029289e-07
1041
12 -150.8124831658 7.389644e-13 3.187936e-09 2.186779e-07
1042
13 -150.8124831658 2.273737e-13 1.855828e-09 9.040202e-08
1043
14 -150.8124831658 1.705303e-13 8.457460e-10 5.451222e-08
1044
15 -150.8124831658 -1.705303e-13 4.075367e-10 2.822886e-08
1045
16 -150.8124831658 1.705303e-13 1.637893e-10 1.177288e-08
1046
17 -150.8124831658 -2.842171e-13 1.273299e-10 5.170631e-09
1047
18 -150.8124831658 2.273737e-13 1.935770e-11 7.075600e-10
1062
No phase correction possible.
1049
Correcting phases of orbitals.
1064
1051
Orbital energies (a.u.):
1066
1053
Doubly occupied orbitals
1067
1A -20.615719 1B -20.615341 2A -1.522600
1068
2B -1.201785 3B -0.731569 3A -0.730768
1069
4A -0.633205 5A -0.514460 4B -0.461828
1054
1A -20.629060 1B -20.628799 2A -1.461514
1055
2B -1.230421 3B -0.718013 3A -0.692941
1056
4A -0.601630 5A -0.535111 4B -0.483046
1071
1058
Unoccupied orbitals
1072
6A 0.233949 5B 0.248613 6B 0.346963
1073
7B 0.768218 7A 0.828584 8A 0.856098
1074
9A 0.880277 8B 0.891072 9B 0.972134
1075
10B 1.085910 10A 1.110185 11A 1.225025
1076
11B 1.418643 12B 1.434155 12A 1.485723
1077
13B 1.613390 13A 1.717052 14A 2.133850
1078
14B 2.344889 15B 2.407210 15A 2.413899
1079
16A 2.498628 17A 2.652400 16B 2.700003
1080
17B 2.902164 18B 3.011295 18A 3.041030
1081
19A 3.358715 19B 3.478915 20A 4.142513
1082
20B 4.463505 21A 45.294052 21B 45.409420
1085
SCF total energy = -150.818145258616
1086
kinetic energy = 150.947938565299
1087
nuc. attr. energy = -436.102691261021
1088
elec. rep. energy = 134.336607437106
1089
potential energy = -301.766083823915
1090
virial theorem = 2.000860594768
1059
5B 0.195842 6A 0.231149 6B 0.298695
1060
7B 0.771416 7A 0.825964 8A 0.853455
1061
8B 0.887067 9A 0.910444 9B 0.957617
1062
10B 1.088997 10A 1.111233 11A 1.225441
1063
11B 1.401395 12B 1.426430 12A 1.506875
1064
13B 1.588999 13A 1.718053 14A 2.069497
1065
15A 2.247729 14B 2.356122 16A 2.422367
1066
15B 2.432207 17A 2.668548 16B 2.668579
1067
17B 2.785461 18A 2.968171 18B 2.982771
1068
19A 3.299752 19B 3.502906 20A 4.105615
1069
20B 4.420482 21A 45.216058 21B 45.403423
1072
SCF total energy = -150.812483165806
1073
kinetic energy = 150.683300694828
1074
nuc. attr. energy = -430.920191547571
1075
elec. rep. energy = 129.424407686937
1076
potential energy = -301.495783860634
1077
virial theorem = 1.999143423222
1091
1078
wavefunction norm = 1.000000000000
1092
1079
******************************************************************************
1093
tstop called on diadem.giga.net
1094
Fri Apr 23 15:26:57 2004
1080
tstop called on mac4704.local
1081
Fri Apr 6 12:42:55 2007
1096
user time = 0.10 seconds = 0.00 minutes
1097
system time = 0.02 seconds = 0.00 minutes
1083
user time = 0.20 seconds = 0.00 minutes
1084
system time = 0.05 seconds = 0.00 minutes
1098
1085
total time = 0 seconds = 0.00 minutes
1099
1086
******************************************************************************
1100
tstart called on diadem.giga.net
1101
Fri Apr 23 15:26:57 2004
1087
tstart called on mac4704.local
1088
Fri Apr 6 12:42:55 2007
1103
1090
--------------------------------------------
1104
1091
CINTS: An integrals program written in C
1239
1229
Computational point group = C2
1240
1230
Number of irreps = 2
1242
Wrote 187698 two-electron integrals to IWL file 33
1244
******************************************************************************
1245
tstop called on diadem.giga.net
1246
Fri Apr 23 15:26:58 2004
1232
Wrote 171846 two-electron integrals to IWL file 33
1234
******************************************************************************
1235
tstop called on mac4704.local
1236
Fri Apr 6 12:42:56 2007
1238
user time = 0.35 seconds = 0.01 minutes
1239
system time = 0.05 seconds = 0.00 minutes
1240
total time = 0 seconds = 0.00 minutes
1241
******************************************************************************
1242
tstart called on mac4704.local
1243
Fri Apr 6 12:42:56 2007
1246
------------------------------------------
1248
CSCF3.0: An SCF program written in C
1250
Written by too many people to mention here
1252
------------------------------------------
1254
I think the multiplicity is 1.
1255
If this is wrong, please specify the MULTP keyword
1257
label = DZP RHF optimization of HOOH
1268
nuclear repulsion energy 36.1666215847015
1270
using old vector from file30 as initial guess
1271
energy from old vector: -150.81248317
1273
level shift = 0.100000
1274
diis scale factor = 1.000000
1275
iterations before extrapolation = 0
1276
6 error matrices will be kept
1278
keeping integrals in 1711328 bytes of core
1280
The lowest eigenvalue of the overlap matrix was 2.227235e-02
1283
Using DOCC and SOCC to
1284
determine occupations
1291
reading integrals in the IWL format from files 33,35,36,37
1292
wrote 89881 integrals to file92
1294
iter total energy delta E delta P diiser
1295
1 -150.8118867947 1.869785e+02 0.000000e+00 0.000000e+00
1296
2 -150.8126845246 7.977300e-04 8.820617e-05 8.231542e-03
1297
3 -150.8127672557 8.273101e-05 3.171038e-05 2.700649e-03
1298
4 -150.8127748269 7.571294e-06 9.903386e-06 6.378272e-04
1299
5 -150.8127766938 1.866896e-06 6.228701e-06 3.456118e-04
1300
6 -150.8127769124 2.185101e-07 2.423379e-06 1.470272e-04
1301
7 -150.8127769452 3.285825e-08 7.319392e-07 5.492772e-05
1302
8 -150.8127769562 1.099806e-08 5.321057e-07 2.493418e-05
1303
9 -150.8127769570 7.389076e-10 1.647729e-07 6.246167e-06
1304
10 -150.8127769570 3.382183e-12 1.093001e-08 4.059917e-07
1305
11 -150.8127769570 2.273737e-13 2.230137e-09 1.093236e-07
1306
12 -150.8127769570 0.000000e+00 4.065847e-10 3.979602e-08
1307
13 -150.8127769570 -2.842171e-14 2.674950e-10 2.119938e-08
1308
14 -150.8127769570 0.000000e+00 1.305899e-10 6.808545e-09
1309
15 -150.8127769570 5.684342e-14 4.760889e-11 3.304055e-09
1311
Correcting phases of orbitals.
1313
Orbital energies (a.u.):
1315
Doubly occupied orbitals
1316
1A -20.629379 1B -20.629117 2A -1.457911
1317
2B -1.229015 3B -0.710626 3A -0.699267
1318
4A -0.599121 5A -0.528492 4B -0.486095
1321
5B 0.193936 6A 0.230858 6B 0.297400
1322
7B 0.773957 7A 0.826902 8A 0.854238
1323
8B 0.879690 9A 0.916095 9B 0.959396
1324
10B 1.086675 10A 1.106420 11A 1.224875
1325
11B 1.395091 12B 1.442978 12A 1.495630
1326
13B 1.597318 13A 1.709179 14A 2.086991
1327
15A 2.246190 14B 2.318635 15B 2.410161
1328
16A 2.422758 17A 2.646715 16B 2.675332
1329
17B 2.796518 18A 2.962657 18B 2.989689
1330
19A 3.300692 19B 3.480571 20A 4.102389
1331
20B 4.422714 21A 45.214145 21B 45.403021
1334
SCF total energy = -150.812776956955
1335
kinetic energy = 150.649312969729
1336
nuc. attr. energy = -430.670065018709
1337
elec. rep. energy = 129.207975092025
1338
potential energy = -301.462089926684
1339
virial theorem = 1.998916113140
1340
wavefunction norm = 1.000000000000
1341
******************************************************************************
1342
tstop called on mac4704.local
1343
Fri Apr 6 12:42:57 2007
1248
1345
user time = 0.17 seconds = 0.00 minutes
1249
system time = 0.06 seconds = 0.00 minutes
1250
total time = 0 seconds = 0.00 minutes
1251
******************************************************************************
1252
tstart called on diadem.giga.net
1253
Fri Apr 23 15:26:59 2004
1256
------------------------------------------
1258
CSCF3.0: An SCF program written in C
1260
Written by too many people to mention here
1262
------------------------------------------
1264
I think the multiplicity is 1.
1265
If this is wrong, please specify the MULTP keyword
1267
label = DZP SCF optimization of HOOH
1278
nuclear repulsion energy 37.9588616125488
1280
using old vector from file30 as initial guess
1281
energy from old vector: -150.81814526
1283
level shift = 0.100000
1284
diis scale factor = 1.000000
1285
iterations before extrapolation = 0
1286
6 error matrices will be kept
1288
keeping integrals in 1711328 bytes of core
1290
The lowest eigenvalue of the overlap matrix was 1.918922e-02
1293
Using DOCC and SOCC to
1294
determine occupations
1301
reading integrals in the IWL format from files 33,35,36,37
1302
wrote 89894 integrals to file92
1304
iter total energy delta E delta P diiser
1305
1 -150.8174857089 1.887763e+02 0.000000e+00 0.000000e+00
1306
2 -150.8195286297 2.042921e-03 1.416452e-04 1.212194e-02
1307
3 -150.8197221782 1.935485e-04 4.810111e-05 3.782945e-03
1308
4 -150.8197427791 2.060093e-05 1.422896e-05 1.343655e-03
1309
5 -150.8197492188 6.439641e-06 1.159483e-05 7.107553e-04
1310
6 -150.8197498522 6.334292e-07 4.442478e-06 2.386439e-04
1311
7 -150.8197499065 5.429112e-08 1.098179e-06 7.018654e-05
1312
8 -150.8197499164 9.932307e-09 4.895598e-07 3.158290e-05
1313
9 -150.8197499171 6.256187e-10 1.388012e-07 7.248117e-06
1314
10 -150.8197499171 4.519052e-12 8.942590e-09 4.136760e-07
1315
11 -150.8197499171 1.705303e-13 1.720097e-09 1.102444e-07
1316
12 -150.8197499171 2.842171e-14 4.392932e-10 4.559369e-08
1317
13 -150.8197499171 2.842171e-14 3.078090e-10 1.970179e-08
1318
14 -150.8197499171 0.000000e+00 1.519417e-10 8.948325e-09
1319
15 -150.8197499171 0.000000e+00 6.275675e-11 3.719941e-09
1320
16 -150.8197499171 0.000000e+00 2.102712e-11 1.267387e-09
1321
17 -150.8197499171 0.000000e+00 8.908788e-12 5.151471e-10
1322
18 -150.8197499171 0.000000e+00 1.759491e-12 1.118436e-10
1323
19 -150.8197499171 0.000000e+00 3.470443e-13 2.022909e-11
1324
20 -150.8197499171 -2.842171e-14 9.211412e-14 6.620925e-12
1326
Correcting phases of orbitals.
1328
Orbital energies (a.u.):
1330
Doubly occupied orbitals
1331
1A -20.619782 1B -20.619439 2A -1.499842
1332
2B -1.209297 3A -0.733469 3B -0.714287
1333
4A -0.621269 5A -0.508232 4B -0.475503
1336
6A 0.233088 5B 0.233437 6B 0.332360
1337
7B 0.770828 7A 0.830173 8A 0.858859
1338
8B 0.878509 9A 0.895169 9B 0.970158
1339
10B 1.087475 10A 1.103355 11A 1.220616
1340
11B 1.408433 12B 1.460038 12A 1.480181
1341
13B 1.620310 13A 1.704875 14A 2.142715
1342
14B 2.275437 15B 2.393467 15A 2.401602
1343
16A 2.462085 17A 2.602832 16B 2.707751
1344
17B 2.885735 18A 3.013913 18B 3.032560
1345
19A 3.358434 19B 3.443638 20A 4.126789
1346
20B 4.461642 21A 45.269399 21B 45.410851
1349
SCF total energy = -150.819749917061
1350
kinetic energy = 150.825255259834
1351
nuc. attr. energy = -434.380238413304
1352
elec. rep. energy = 132.735233236409
1353
potential energy = -301.645005176895
1354
virial theorem = 2.000036502797
1355
wavefunction norm = 1.000000000000
1356
******************************************************************************
1357
tstop called on diadem.giga.net
1358
Fri Apr 23 15:26:59 2004
1360
user time = 0.07 seconds = 0.00 minutes
1361
system time = 0.04 seconds = 0.00 minutes
1362
total time = 0 seconds = 0.00 minutes
1363
******************************************************************************
1364
tstart called on diadem.giga.net
1365
Fri Apr 23 15:26:59 2004
1346
system time = 0.03 seconds = 0.00 minutes
1347
total time = 1 seconds = 0.02 minutes
1348
******************************************************************************
1349
tstart called on mac4704.local
1350
Fri Apr 6 12:42:57 2007
1367
1352
--------------------------------------------
1368
1353
CINTS: An integrals program written in C
1564
1552
reading integrals in the IWL format from files 33,35,36,37
1565
wrote 89900 integrals to file92
1553
wrote 89881 integrals to file92
1567
1555
iter total energy delta E delta P diiser
1568
1 -150.8197657137 1.888847e+02 0.000000e+00 0.000000e+00
1569
2 -150.8197928188 2.710505e-05 1.606839e-05 1.415611e-03
1570
3 -150.8197953783 2.559530e-06 5.423033e-06 3.578913e-04
1571
4 -150.8197956551 2.768028e-07 1.720632e-06 1.548536e-04
1572
5 -150.8197957387 8.358629e-08 1.239388e-06 7.977745e-05
1573
6 -150.8197957507 1.198171e-08 5.854194e-07 3.116643e-05
1574
7 -150.8197957518 1.168218e-09 1.699687e-07 1.032856e-05
1575
8 -150.8197957520 1.567457e-10 6.182056e-08 3.907166e-06
1576
9 -150.8197957520 9.350742e-12 1.665275e-08 8.837059e-07
1577
10 -150.8197957520 8.526513e-14 1.026689e-09 6.271176e-08
1578
11 -150.8197957520 0.000000e+00 2.025633e-10 1.670292e-08
1579
12 -150.8197957520 0.000000e+00 7.082401e-11 6.111964e-09
1580
13 -150.8197957520 0.000000e+00 4.414825e-11 2.694518e-09
1581
14 -150.8197957520 2.842171e-14 2.197518e-11 1.445488e-09
1582
15 -150.8197957520 0.000000e+00 9.896803e-12 5.423357e-10
1583
16 -150.8197957520 0.000000e+00 3.468944e-12 2.185241e-10
1584
17 -150.8197957520 0.000000e+00 1.231606e-12 7.694936e-11
1585
18 -150.8197957520 0.000000e+00 2.711759e-13 1.526952e-11
1586
19 -150.8197957520 0.000000e+00 4.941956e-14 2.581049e-12
1556
1 -150.8127793876 1.869803e+02 0.000000e+00 0.000000e+00
1557
2 -150.8127808494 1.461796e-06 3.279891e-06 3.327936e-04
1558
3 -150.8127809807 1.312116e-07 1.075623e-06 8.802635e-05
1559
4 -150.8127809998 1.919213e-08 3.987179e-07 4.224695e-05
1560
5 -150.8127810091 9.239812e-09 3.513821e-07 2.885091e-05
1561
6 -150.8127810121 3.046011e-09 2.605221e-07 1.538085e-05
1562
7 -150.8127810125 4.027356e-10 1.163121e-07 5.154344e-06
1563
8 -150.8127810125 1.148237e-11 1.567142e-08 7.313440e-07
1564
9 -150.8127810125 6.821210e-13 4.108491e-09 2.655200e-07
1565
10 -150.8127810125 -2.842171e-14 6.234365e-10 4.255092e-08
1566
11 -150.8127810125 5.684342e-14 1.549272e-10 9.550897e-09
1567
12 -150.8127810125 -1.705303e-13 3.980745e-11 2.586666e-09
1588
1569
Correcting phases of orbitals.
1590
1571
Orbital energies (a.u.):
1592
1573
Doubly occupied orbitals
1593
1A -20.619281 1B -20.618933 2A -1.502737
1594
2B -1.207955 3A -0.733232 3B -0.716288
1595
4A -0.622838 5A -0.508694 4B -0.473807
1574
1A -20.629432 1B -20.629170 2A -1.458019
1575
2B -1.228731 3B -0.710882 3A -0.698791
1576
4A -0.599072 5A -0.528708 4B -0.486092
1597
1578
Unoccupied orbitals
1598
6A 0.233050 5B 0.235572 6B 0.334203
1599
7B 0.770411 7A 0.829959 8A 0.858756
1600
8B 0.879980 9A 0.892984 9B 0.970223
1601
10B 1.086975 10A 1.103788 11A 1.221895
1602
11B 1.410987 12B 1.455553 12A 1.479634
1603
13B 1.619389 13A 1.705864 14A 2.142596
1604
14B 2.283026 15B 2.393675 15A 2.406061
1605
16A 2.464442 17A 2.607428 16B 2.706894
1606
17B 2.888128 18A 3.017584 18B 3.029385
1607
19A 3.357635 19B 3.446884 20A 4.128939
1608
20B 4.461984 21A 45.272759 21B 45.410602
1611
SCF total energy = -150.819795752001
1612
kinetic energy = 150.838648177570
1613
nuc. attr. energy = -434.600507677915
1614
elec. rep. energy = 132.942063748344
1615
potential energy = -301.658443929571
1616
virial theorem = 2.000124999676
1579
5B 0.194135 6A 0.230631 6B 0.297151
1580
7B 0.773793 7A 0.826792 8A 0.854359
1581
8B 0.879960 9A 0.915655 9B 0.959347
1582
10B 1.086530 10A 1.105956 11A 1.225242
1583
11B 1.396231 12B 1.440690 12A 1.495530
1584
13B 1.596524 13A 1.708730 14A 2.087627
1585
15A 2.246511 14B 2.319851 15B 2.409698
1586
16A 2.422271 17A 2.646732 16B 2.674706
1587
17B 2.796423 18A 2.962107 18B 2.988364
1588
19A 3.299010 19B 3.480654 20A 4.102535
1589
20B 4.422284 21A 45.214190 21B 45.402827
1592
SCF total energy = -150.812781012546
1593
kinetic energy = 150.648749126027
1594
nuc. attr. energy = -430.671542131530
1595
elec. rep. energy = 129.210011992957
1596
potential energy = -301.461530138573
1597
virial theorem = 1.998912347578
1617
1598
wavefunction norm = 1.000000000000
1618
1599
******************************************************************************
1619
tstop called on diadem.giga.net
1620
Fri Apr 23 15:27:00 2004
1600
tstop called on mac4704.local
1601
Fri Apr 6 12:42:58 2007
1622
user time = 0.08 seconds = 0.00 minutes
1603
user time = 0.15 seconds = 0.00 minutes
1623
1604
system time = 0.03 seconds = 0.00 minutes
1624
1605
total time = 0 seconds = 0.00 minutes
1625
1606
******************************************************************************
1626
tstart called on diadem.giga.net
1627
Fri Apr 23 15:27:00 2004
1607
tstart called on mac4704.local
1608
Fri Apr 6 12:42:58 2007
1629
1610
--------------------------------------------
1630
1611
CINTS: An integrals program written in C
1825
1810
reading integrals in the IWL format from files 33,35,36,37
1826
wrote 89900 integrals to file92
1811
wrote 89881 integrals to file92
1828
1813
iter total energy delta E delta P diiser
1829
1 -150.8197959540 1.888965e+02 0.000000e+00 0.000000e+00
1830
2 -150.8197961204 1.663975e-07 1.040654e-06 1.227744e-04
1831
3 -150.8197961349 1.449314e-08 3.733107e-07 2.723554e-05
1832
4 -150.8197961364 1.459597e-09 1.090163e-07 1.150469e-05
1833
5 -150.8197961368 4.479261e-10 7.581054e-08 7.196280e-06
1834
6 -150.8197961370 1.078604e-10 4.837454e-08 3.039545e-06
1835
7 -150.8197961370 1.045919e-11 1.703393e-08 8.012243e-07
1836
8 -150.8197961370 5.968559e-13 3.794099e-09 1.674050e-07
1837
9 -150.8197961370 2.842171e-14 8.153407e-10 4.646671e-08
1838
10 -150.8197961370 0.000000e+00 1.022628e-10 6.373828e-09
1839
11 -150.8197961370 0.000000e+00 1.792135e-11 1.092645e-09
1840
12 -150.8197961370 -2.842171e-14 5.794267e-12 4.726881e-10
1841
13 -150.8197961370 0.000000e+00 3.217955e-12 2.029712e-10
1842
14 -150.8197961370 2.842171e-14 1.397428e-12 1.013535e-10
1843
15 -150.8197961370 -2.842171e-14 6.598207e-13 4.475099e-11
1844
16 -150.8197961370 2.842171e-14 2.410135e-13 1.291296e-11
1845
17 -150.8197961370 0.000000e+00 7.669511e-14 3.491795e-12
1814
1 -150.8127802946 1.869801e+02 0.000000e+00 0.000000e+00
1815
2 -150.8127810291 7.345442e-07 2.647961e-06 2.721907e-04
1816
3 -150.8127811095 8.034749e-08 9.856749e-07 8.931286e-05
1817
4 -150.8127811168 7.338031e-09 3.651906e-07 2.552873e-05
1818
5 -150.8127811175 7.364633e-10 1.185467e-07 7.683632e-06
1819
6 -150.8127811176 1.043929e-10 4.844448e-08 2.907522e-06
1820
7 -150.8127811177 1.426770e-11 1.340391e-08 1.127824e-06
1821
8 -150.8127811177 5.343281e-12 1.092227e-08 6.899542e-07
1822
9 -150.8127811177 6.821210e-13 5.444314e-09 2.415409e-07
1823
10 -150.8127811177 1.989520e-13 4.456387e-10 1.375723e-08
1824
11 -150.8127811177 -2.842171e-13 5.881578e-11 3.083231e-09
1847
1826
Correcting phases of orbitals.
1849
1828
Orbital energies (a.u.):
1851
1830
Doubly occupied orbitals
1852
1A -20.619230 1B -20.618882 2A -1.503062
1853
2B -1.207790 3A -0.733324 3B -0.716422
1854
4A -0.622996 5A -0.508630 4B -0.473702
1831
1A -20.629451 1B -20.629189 2A -1.458033
1832
2B -1.228701 3B -0.710809 3A -0.698902
1833
4A -0.598999 5A -0.528613 4B -0.486227
1856
1835
Unoccupied orbitals
1857
6A 0.233030 5B 0.235785 6B 0.334452
1858
7B 0.770392 7A 0.829938 8A 0.858781
1859
8B 0.880050 9A 0.892767 9B 0.970245
1860
10B 1.086971 10A 1.103740 11A 1.221986
1861
11B 1.411292 12B 1.455210 12A 1.479523
1862
13B 1.619352 13A 1.705800 14A 2.142990
1863
14B 2.283345 15B 2.393545 15A 2.406713
1864
16A 2.464849 17A 2.607429 16B 2.706978
1865
17B 2.888455 18A 3.017918 18B 3.029316
1866
19A 3.357642 19B 3.446880 20A 4.129165
1867
20B 4.462063 21A 45.273147 21B 45.410567
1870
SCF total energy = -150.819796136966
1871
kinetic energy = 150.839996458756
1872
nuc. attr. energy = -434.624997780872
1873
elec. rep. energy = 132.965205185151
1874
potential energy = -301.659792595722
1875
virial theorem = 2.000133936806
1836
5B 0.194145 6A 0.230596 6B 0.297103
1837
7B 0.773799 7A 0.826766 8A 0.854454
1838
8B 0.879828 9A 0.915654 9B 0.959347
1839
10B 1.086612 10A 1.105771 11A 1.225361
1840
11B 1.396457 12B 1.440386 12A 1.495265
1841
13B 1.596541 13A 1.708312 14A 2.088534
1842
15A 2.246593 14B 2.319255 15B 2.409396
1843
16A 2.422561 17A 2.646246 16B 2.674916
1844
17B 2.796835 18A 2.961834 18B 2.988208
1845
19A 3.298972 19B 3.480346 20A 4.102610
1846
20B 4.422233 21A 45.214235 21B 45.402776
1849
SCF total energy = -150.812781117659
1850
kinetic energy = 150.648587630875
1851
nuc. attr. energy = -430.670961023368
1852
elec. rep. energy = 129.209592274834
1853
potential energy = -301.461368748534
1854
virial theorem = 1.998911276050
1876
1855
wavefunction norm = 1.000000000000
1877
1856
******************************************************************************
1878
tstop called on diadem.giga.net
1879
Fri Apr 23 15:27:02 2004
1857
tstop called on mac4704.local
1858
Fri Apr 6 12:43:00 2007
1881
user time = 0.07 seconds = 0.00 minutes
1860
user time = 0.15 seconds = 0.00 minutes
1882
1861
system time = 0.03 seconds = 0.00 minutes
1883
1862
total time = 1 seconds = 0.02 minutes
1884
1863
******************************************************************************
1885
tstart called on diadem.giga.net
1886
Fri Apr 23 15:27:02 2004
1864
tstart called on mac4704.local
1865
Fri Apr 6 12:43:00 2007
1888
1867
--------------------------------------------
1889
1868
CINTS: An integrals program written in C
2084
2066
reading integrals in the IWL format from files 33,35,36,37
2085
wrote 89900 integrals to file92
2067
wrote 89881 integrals to file92
2087
2069
iter total energy delta E delta P diiser
2088
1 -150.8197961359 1.888962e+02 0.000000e+00 0.000000e+00
2089
2 -150.8197961371 1.276987e-09 1.104079e-07 1.167443e-05
2090
3 -150.8197961373 1.357989e-10 4.074575e-08 3.557583e-06
2091
4 -150.8197961373 1.236344e-11 1.314149e-08 7.914035e-07
2092
5 -150.8197961373 2.415845e-12 7.189406e-09 3.844857e-07
2093
6 -150.8197961373 1.705303e-13 2.366580e-09 9.886891e-08
2094
7 -150.8197961373 2.842171e-14 3.597514e-10 2.606710e-08
2095
8 -150.8197961373 0.000000e+00 1.401371e-10 9.577402e-09
2096
9 -150.8197961373 0.000000e+00 1.187815e-10 5.061959e-09
2097
10 -150.8197961373 0.000000e+00 1.580710e-11 7.651323e-10
2098
11 -150.8197961373 0.000000e+00 2.414811e-12 1.546863e-10
2099
12 -150.8197961373 0.000000e+00 5.878064e-13 5.837917e-11
2100
13 -150.8197961373 0.000000e+00 3.967517e-13 1.657463e-11
2101
14 -150.8197961373 0.000000e+00 1.185277e-13 5.366763e-12
2102
15 -150.8197961373 0.000000e+00 4.092103e-14 1.536790e-12
2070
1 -150.8127810280 1.869802e+02 0.000000e+00 0.000000e+00
2071
2 -150.8127811130 8.497335e-08 9.113001e-07 9.350365e-05
2072
3 -150.8127811223 9.297423e-09 3.383412e-07 3.013623e-05
2073
4 -150.8127811232 8.519407e-10 1.335815e-07 7.903276e-06
2074
5 -150.8127811232 4.766321e-11 3.583906e-08 1.851028e-06
2075
6 -150.8127811232 3.524292e-12 8.771585e-09 5.185343e-07
2076
7 -150.8127811232 5.684342e-13 1.832754e-09 1.604730e-07
2077
8 -150.8127811232 2.842171e-14 1.356639e-09 1.164483e-07
2078
9 -150.8127811232 -5.684342e-14 1.349591e-09 6.257775e-08
2079
10 -150.8127811232 2.273737e-13 1.906992e-10 7.137783e-09
2080
11 -150.8127811232 -1.421085e-13 1.606772e-11 8.444750e-10
2104
2082
Correcting phases of orbitals.
2106
2084
Orbital energies (a.u.):
2108
2086
Doubly occupied orbitals
2109
1A -20.619231 1B -20.618883 2A -1.503053
2110
2B -1.207791 3A -0.733312 3B -0.716423
2111
4A -0.622994 5A -0.508638 4B -0.473697
2087
1A -20.629455 1B -20.629194 2A -1.458038
2088
2B -1.228704 3B -0.710779 3A -0.698958
2089
4A -0.598976 5A -0.528575 4B -0.486275
2113
2091
Unoccupied orbitals
2114
6A 0.233030 5B 0.235780 6B 0.334444
2115
7B 0.770391 7A 0.829939 8A 0.858777
2116
8B 0.880055 9A 0.892771 9B 0.970247
2117
10B 1.086961 10A 1.103743 11A 1.221984
2118
11B 1.411281 12B 1.455211 12A 1.479529
2119
13B 1.619348 13A 1.705814 14A 2.142947
2120
14B 2.283364 15B 2.393544 15A 2.406682
2121
16A 2.464824 17A 2.607453 16B 2.706957
2122
17B 2.888443 18A 3.017910 18B 3.029299
2123
19A 3.357624 19B 3.446889 20A 4.129156
2124
20B 4.462058 21A 45.273135 21B 45.410568
2127
SCF total energy = -150.819796137279
2128
kinetic energy = 150.839942798702
2129
nuc. attr. energy = -434.624277166524
2130
elec. rep. energy = 132.964538230543
2131
potential energy = -301.659738935981
2132
virial theorem = 2.000133581015
2092
5B 0.194143 6A 0.230593 6B 0.297097
2093
7B 0.773806 7A 0.826759 8A 0.854484
2094
8B 0.879775 9A 0.915667 9B 0.959347
2095
10B 1.086653 10A 1.105728 11A 1.225393
2096
11B 1.396501 12B 1.440351 12A 1.495181
2097
13B 1.596573 13A 1.708183 14A 2.088831
2098
15A 2.246610 14B 2.319022 15B 2.409326
2099
16A 2.422694 17A 2.646090 16B 2.675017
2100
17B 2.796982 18A 2.961764 18B 2.988197
2101
19A 3.299030 19B 3.480256 20A 4.102638
2102
20B 4.422230 21A 45.214253 21B 45.402766
2105
SCF total energy = -150.812781123202
2106
kinetic energy = 150.648594709437
2107
nuc. attr. energy = -430.670994717520
2108
elec. rep. energy = 129.209618884881
2109
potential energy = -301.461375832639
2110
virial theorem = 1.998911322949
2133
2111
wavefunction norm = 1.000000000000
2134
2112
******************************************************************************
2135
tstop called on diadem.giga.net
2136
Fri Apr 23 15:27:03 2004
2113
tstop called on mac4704.local
2114
Fri Apr 6 12:43:01 2007
2138
user time = 0.06 seconds = 0.00 minutes
2139
system time = 0.02 seconds = 0.00 minutes
2116
user time = 0.15 seconds = 0.00 minutes
2117
system time = 0.05 seconds = 0.00 minutes
2140
2118
total time = 0 seconds = 0.00 minutes
2141
2119
******************************************************************************
2142
tstart called on diadem.giga.net
2143
Fri Apr 23 15:27:03 2004
2120
tstart called on mac4704.local
2121
Fri Apr 6 12:43:01 2007
2145
2123
--------------------------------------------
2146
2124
CINTS: An integrals program written in C
2341
2322
reading integrals in the IWL format from files 33,35,36,37
2342
wrote 89900 integrals to file92
2323
wrote 89881 integrals to file92
2344
2325
iter total energy delta E delta P diiser
2345
1 -150.8197961373 1.888962e+02 0.000000e+00 0.000000e+00
2346
2 -150.8197961373 2.151523e-11 1.476288e-08 1.560863e-06
2347
3 -150.8197961373 2.302158e-12 5.369906e-09 4.917865e-07
2348
4 -150.8197961373 2.273737e-13 2.032521e-09 9.577739e-08
2349
5 -150.8197961373 -2.842171e-14 6.244982e-10 2.824984e-08
2350
6 -150.8197961373 2.842171e-14 2.620417e-10 1.013164e-08
2351
7 -150.8197961373 0.000000e+00 2.221348e-11 1.215166e-09
2352
8 -150.8197961373 0.000000e+00 6.837174e-12 4.628318e-10
2353
9 -150.8197961373 0.000000e+00 5.042507e-12 2.502491e-10
2354
10 -150.8197961373 0.000000e+00 1.784804e-12 9.424833e-11
2355
11 -150.8197961373 0.000000e+00 3.091782e-13 1.542642e-11
2356
12 -150.8197961373 0.000000e+00 8.400540e-14 4.220418e-12
2326
1 -150.8127811220 1.869802e+02 0.000000e+00 0.000000e+00
2327
2 -150.8127811232 1.194195e-09 1.089522e-07 1.095714e-05
2328
3 -150.8127811233 1.288356e-10 4.001101e-08 3.453720e-06
2329
4 -150.8127811233 1.199396e-11 1.510343e-08 8.174803e-07
2330
5 -150.8127811233 6.536993e-13 4.402385e-09 2.175380e-07
2331
6 -150.8127811233 2.842171e-13 1.563699e-09 6.408599e-08
2332
7 -150.8127811233 -2.273737e-13 2.180124e-10 1.247071e-08
2333
8 -150.8127811233 1.705303e-13 4.984005e-11 4.340797e-09
2358
2335
Correcting phases of orbitals.
2360
2337
Orbital energies (a.u.):
2362
2339
Doubly occupied orbitals
2363
1A -20.619231 1B -20.618883 2A -1.503053
2364
2B -1.207791 3A -0.733313 3B -0.716422
2365
4A -0.622993 5A -0.508637 4B -0.473698
2340
1A -20.629456 1B -20.629194 2A -1.458039
2341
2B -1.228707 3B -0.710775 3A -0.698967
2342
4A -0.598974 5A -0.528570 4B -0.486280
2367
2344
Unoccupied orbitals
2368
6A 0.233030 5B 0.235780 6B 0.334444
2369
7B 0.770391 7A 0.829939 8A 0.858777
2370
8B 0.880054 9A 0.892771 9B 0.970246
2371
10B 1.086962 10A 1.103742 11A 1.221984
2372
11B 1.411282 12B 1.455211 12A 1.479528
2373
13B 1.619348 13A 1.705812 14A 2.142952
2374
14B 2.283361 15B 2.393543 15A 2.406684
2375
16A 2.464825 17A 2.607449 16B 2.706958
2376
17B 2.888443 18A 3.017910 18B 3.029300
2377
19A 3.357624 19B 3.446886 20A 4.129156
2378
20B 4.462058 21A 45.273135 21B 45.410567
2381
SCF total energy = -150.819796137281
2382
kinetic energy = 150.839941250520
2383
nuc. attr. energy = -434.624262740229
2384
elec. rep. energy = 132.964525352428
2385
potential energy = -301.659737387801
2386
virial theorem = 2.000133570750
2345
5B 0.194142 6A 0.230594 6B 0.297097
2346
7B 0.773807 7A 0.826759 8A 0.854487
2347
8B 0.879767 9A 0.915670 9B 0.959346
2348
10B 1.086660 10A 1.105726 11A 1.225395
2349
11B 1.396501 12B 1.440356 12A 1.495172
2350
13B 1.596581 13A 1.708170 14A 2.088864
2351
15A 2.246610 14B 2.318992 15B 2.409323
2352
16A 2.422715 17A 2.646074 16B 2.675034
2353
17B 2.796999 18A 2.961760 18B 2.988202
2354
19A 3.299047 19B 3.480248 20A 4.102642
2355
20B 4.422232 21A 45.214256 21B 45.402766
2358
SCF total energy = -150.812781123338
2359
kinetic energy = 150.648606104442
2360
nuc. attr. energy = -430.671043657594
2361
elec. rep. energy = 129.209656429814
2362
potential energy = -301.461387227780
2363
virial theorem = 1.998911398506
2387
2364
wavefunction norm = 1.000000000000
2388
2365
******************************************************************************
2389
tstop called on diadem.giga.net
2390
Fri Apr 23 15:27:04 2004
2366
tstop called on mac4704.local
2367
Fri Apr 6 12:43:03 2007
2392
user time = 0.07 seconds = 0.00 minutes
2393
system time = 0.02 seconds = 0.00 minutes
2369
user time = 0.12 seconds = 0.00 minutes
2370
system time = 0.03 seconds = 0.00 minutes
2394
2371
total time = 0 seconds = 0.00 minutes
2395
2372
******************************************************************************
2396
tstart called on diadem.giga.net
2397
Fri Apr 23 15:27:04 2004
2373
tstart called on mac4704.local
2374
Fri Apr 6 12:43:03 2007
2399
2376
--------------------------------------------
2400
2377
CINTS: An integrals program written in C
2445
2422
------------------------------------------------------
2447
2424
Cartesian geometry and possibly gradient in a.u. with masses
2448
1.0 1.00782503 1.8587742654 -1.2645331751 0.9033765351
2449
8.0 15.99491462 1.3066282095 0.1438801653 -0.0569209344
2450
8.0 15.99491462 -1.3066282095 -0.1438801653 -0.0569209344
2451
1.0 1.00782503 -1.8587742654 1.2645331751 0.9033765351
2452
0.0000000079 0.0000000669 -0.0000000490
2453
0.0000000149 -0.0000001011 0.0000000490
2454
-0.0000000149 0.0000001011 0.0000000490
2455
-0.0000000079 -0.0000000669 -0.0000000490
2425
1.0 1.00782503 1.8741266501 -1.3576252701 0.7867205887
2426
8.0 15.99491462 1.4083140655 0.1592958517 -0.0495705492
2427
8.0 15.99491462 -1.4083140655 -0.1592958517 -0.0495705492
2428
1.0 1.00782503 -1.8741266501 1.3576252701 0.7867205887
2429
0.0000000433 -0.0000002250 0.0000001252
2430
0.0612105201 0.0069238418 -0.0000001252
2431
-0.0612105201 -0.0069238418 -0.0000001252
2432
-0.0000000433 0.0000002250 0.0000001252
2433
Searching for geometrical constraints...1 found.
2434
Coordinates to be constrained:
2457
2437
Simple Internal Coordinates and Values
2459
(1 1 2) (0.94819713)
2460
(2 2 3) (1.39123458)
2461
(3 3 4) (0.94819713)
2439
(1 1 2) (0.94919323)
2440
(2 2 3) (1.50000000)
2441
(3 3 4) (0.94919323)
2463
(4 1 2 3) (102.72440600)
2464
(5 2 3 4) (102.72440600)
2443
(4 1 2 3) (99.38081642)
2444
(5 2 3 4) (99.38081642)
2466
(6 1 2 3 4) (113.34502890)
2446
(6 1 2 3 4) (123.59962481)
2468
2448
** Taking normal optimization step. **
2470
Current SCF energy before step -150.8197961373
2450
Current SCF energy before step -150.8127811233
2472
2452
Taking geometry step number 9
2474
BuB^t Determinant: 5.162850e-01
2476
Force Constants read from PSIF_OPTKING
2478
Performing BFGS Hessian update with previous 6 gradient(s).
2480
Scaling displacements by 1.000000
2482
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
2483
Value Force Displacement New Value
2484
1 0.9481971298 0.0000006292 0.0000000637 0.9481971936
2485
2 1.3912345753 -0.0000001555 0.0000000128 1.3912345882
2486
3 0.9481971298 0.0000006292 0.0000000637 0.9481971936
2487
4 1.7928791069 -0.0000002563 -0.0000001876 1.7928789193
2488
5 1.7928791069 -0.0000002563 -0.0000001876 1.7928789193
2489
6 1.9782439450 -0.0000000373 -0.0000005517 1.9782433933
2490
MAX force: 0.0000006292 RMS force: 0.0000003977
2492
Back-transformation to cartesian coordinates...
2493
Iter RMS Delta(dx) RMS Delta(dq)
2494
2 0.000000122376 0.000000000000
2495
3 0.000000000000 0.000000000000
2496
Convergence to displaced geometry took 3 iterations.
2498
New Cartesian Geometry in a.u.
2499
1.0 1.8587739759 -1.2645330886 0.9033770130
2500
8.0 1.3066282204 0.1438801764 -0.0569209645
2501
8.0 -1.3066282204 -0.1438801764 -0.0569209645
2502
1.0 -1.8587739759 1.2645330886 0.9033770130
2504
Geometry written to chkpt
2506
******** OPTKING execution completed ********
2508
******************************************************************************
2509
tstart called on diadem.giga.net
2510
Fri Apr 23 15:27:05 2004
2512
--------------------------------------------
2513
CINTS: An integrals program written in C
2514
Justin T. Fermann and Edward F. Valeev
2515
--------------------------------------------
2520
Integral tolerance = 1e-15
2521
Max. memory to use = 2500000 double words
2522
Number of threads = 1
2523
LIBINT's real type length = 64 bit
2525
-CALCULATION CONSTANTS:
2526
Label = DZP SCF optimization of HOOH
2528
Number of atomic orbitals = 42
2529
Number of symmetry orbitals = 42
2530
Maximum AM in the basis = 2
2532
-SYMMETRY INFORMATION;
2533
Computational point group = C2
2534
Number of irreps = 2
2536
Wrote 188384 two-electron integrals to IWL file 33
2538
******************************************************************************
2539
tstop called on diadem.giga.net
2540
Fri Apr 23 15:27:06 2004
2542
user time = 0.16 seconds = 0.00 minutes
2543
system time = 0.07 seconds = 0.00 minutes
2544
total time = 1 seconds = 0.02 minutes
2545
******************************************************************************
2546
tstart called on diadem.giga.net
2547
Fri Apr 23 15:27:06 2004
2550
------------------------------------------
2552
CSCF3.0: An SCF program written in C
2554
Written by too many people to mention here
2556
------------------------------------------
2558
I think the multiplicity is 1.
2559
If this is wrong, please specify the MULTP keyword
2561
label = DZP SCF optimization of HOOH
2572
nuclear repulsion energy 38.0763839419821
2574
using old vector from file30 as initial guess
2575
energy from old vector: -150.81979614
2577
level shift = 0.100000
2578
diis scale factor = 1.000000
2579
iterations before extrapolation = 0
2580
6 error matrices will be kept
2582
keeping integrals in 1711328 bytes of core
2584
The lowest eigenvalue of the overlap matrix was 1.899299e-02
2587
Using DOCC and SOCC to
2588
determine occupations
2595
reading integrals in the IWL format from files 33,35,36,37
2596
wrote 89900 integrals to file92
2598
iter total energy delta E delta P diiser
2599
1 -150.8197961373 1.888962e+02 0.000000e+00 0.000000e+00
2600
2 -150.8197961373 2.842171e-14 4.540283e-10 4.386504e-08
2601
3 -150.8197961373 0.000000e+00 1.612137e-10 1.501119e-08
2602
4 -150.8197961373 0.000000e+00 4.949046e-11 5.252426e-09
2603
5 -150.8197961373 0.000000e+00 3.635449e-11 2.593764e-09
2604
6 -150.8197961373 0.000000e+00 1.329762e-11 9.438025e-10
2605
7 -150.8197961373 0.000000e+00 4.010460e-12 2.490945e-10
2606
8 -150.8197961373 0.000000e+00 1.720182e-12 9.914187e-11
2607
9 -150.8197961373 0.000000e+00 7.260225e-13 3.136162e-11
2608
10 -150.8197961373 0.000000e+00 6.447022e-14 3.093804e-12
2610
Correcting phases of orbitals.
2612
Orbital energies (a.u.):
2614
Doubly occupied orbitals
2615
1A -20.619231 1B -20.618883 2A -1.503053
2616
2B -1.207791 3A -0.733313 3B -0.716422
2617
4A -0.622993 5A -0.508637 4B -0.473698
2620
6A 0.233030 5B 0.235780 6B 0.334444
2621
7B 0.770391 7A 0.829939 8A 0.858777
2622
8B 0.880054 9A 0.892771 9B 0.970246
2623
10B 1.086962 10A 1.103742 11A 1.221984
2624
11B 1.411282 12B 1.455211 12A 1.479528
2625
13B 1.619348 13A 1.705812 14A 2.142952
2626
14B 2.283361 15B 2.393542 15A 2.406684
2627
16A 2.464825 17A 2.607448 16B 2.706958
2628
17B 2.888443 18A 3.017910 18B 3.029300
2629
19A 3.357624 19B 3.446886 20A 4.129156
2630
20B 4.462058 21A 45.273135 21B 45.410567
2633
SCF total energy = -150.819796137281
2634
kinetic energy = 150.839941059727
2635
nuc. attr. energy = -434.624261433520
2636
elec. rep. energy = 132.964524236512
2637
potential energy = -301.659737197008
2638
virial theorem = 2.000133569485
2639
wavefunction norm = 1.000000000000
2640
******************************************************************************
2641
tstop called on diadem.giga.net
2642
Fri Apr 23 15:27:06 2004
2644
user time = 0.06 seconds = 0.00 minutes
2645
system time = 0.03 seconds = 0.00 minutes
2646
total time = 0 seconds = 0.00 minutes
2647
******************************************************************************
2648
tstart called on diadem.giga.net
2649
Fri Apr 23 15:27:06 2004
2651
--------------------------------------------
2652
CINTS: An integrals program written in C
2653
Justin T. Fermann and Edward F. Valeev
2654
--------------------------------------------
2659
Integral tolerance = 1e-15
2660
Max. memory to use = 2500000 double words
2661
Number of threads = 1
2662
LIBINT's real type length = 64 bit
2664
-CALCULATION CONSTANTS:
2665
Label = DZP SCF optimization of HOOH
2667
Number of atomic orbitals = 42
2668
Number of symmetry orbitals = 42
2669
Maximum AM in the basis = 2
2671
-SYMMETRY INFORMATION;
2672
Computational point group = C2
2673
Number of irreps = 2
2674
Rotational invariance condition satisfied.
2675
|X cross Grad| = 0.000000000012 (it is the accuracy of the computed forces)
2679
-SCF forces in the reference frame (a.u.):
2681
------ ----------------- ----------------- -----------------
2682
1 0.000000000118 0.000000002392 -0.000000001488
2683
2 0.000000000896 -0.000000003424 0.000000001488
2684
3 -0.000000000896 0.000000003424 0.000000001488
2685
4 -0.000000000118 -0.000000002392 -0.000000001488
2687
******************************************************************************
2688
tstop called on diadem.giga.net
2689
Fri Apr 23 15:27:07 2004
2691
user time = 0.89 seconds = 0.01 minutes
2692
system time = 0.08 seconds = 0.00 minutes
2693
total time = 1 seconds = 0.02 minutes
2695
------------------------------------------------------
2696
OPTKING: for internal coordinate optimizations
2697
------------------------------------------------------
2699
Cartesian geometry and possibly gradient in a.u. with masses
2700
1.0 1.00782503 1.8587739759 -1.2645330886 0.9033770130
2701
8.0 15.99491462 1.3066282204 0.1438801764 -0.0569209645
2702
8.0 15.99491462 -1.3066282204 -0.1438801764 -0.0569209645
2703
1.0 1.00782503 -1.8587739759 1.2645330886 0.9033770130
2704
0.0000000001 0.0000000024 -0.0000000015
2705
0.0000000009 -0.0000000034 0.0000000015
2706
-0.0000000009 0.0000000034 0.0000000015
2707
-0.0000000001 -0.0000000024 -0.0000000015
2709
Simple Internal Coordinates and Values
2711
(1 1 2) (0.94819719)
2712
(2 2 3) (1.39123459)
2713
(3 3 4) (0.94819719)
2715
(4 1 2 3) (102.72439526)
2716
(5 2 3 4) (102.72439526)
2718
(6 1 2 3 4) (113.34499729)
2720
** Taking normal optimization step. **
2722
Current SCF energy before step -150.8197961373
2724
Taking geometry step number 10
2726
BuB^t Determinant: 5.162847e-01
2728
Force Constants read from PSIF_OPTKING
2730
Performing BFGS Hessian update with previous 6 gradient(s).
2732
Scaling displacements by 1.000000
2734
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
2735
Value Force Displacement New Value
2736
1 0.9481971936 0.0000000218 0.0000000022 0.9481971958
2737
2 1.3912345882 -0.0000000074 0.0000000004 1.3912345885
2738
3 0.9481971936 0.0000000218 0.0000000022 0.9481971958
2739
4 1.7928789193 -0.0000000077 -0.0000000071 1.7928789122
2740
5 1.7928789193 -0.0000000077 -0.0000000071 1.7928789122
2741
6 1.9782433933 0.0000000004 0.0000000223 1.9782434157
2742
MAX force: 0.0000000218 RMS force: 0.0000000137
2744
Back-transformation to cartesian coordinates...
2745
Iter RMS Delta(dx) RMS Delta(dq)
2746
2 0.000000004460 0.000000000000
2747
Convergence to displaced geometry took 2 iterations.
2749
New Cartesian Geometry in a.u.
2750
1.0 1.8587739684 -1.2645331037 0.9033770013
2751
8.0 1.3066282206 0.1438801783 -0.0569209637
2752
8.0 -1.3066282206 -0.1438801783 -0.0569209637
2753
1.0 -1.8587739684 1.2645331037 0.9033770013
2755
Geometry written to chkpt
2757
******** OPTKING execution completed ********
2759
******************************************************************************
2760
tstart called on diadem.giga.net
2761
Fri Apr 23 15:27:07 2004
2763
--------------------------------------------
2764
CINTS: An integrals program written in C
2765
Justin T. Fermann and Edward F. Valeev
2766
--------------------------------------------
2771
Integral tolerance = 1e-15
2772
Max. memory to use = 2500000 double words
2773
Number of threads = 1
2774
LIBINT's real type length = 64 bit
2776
-CALCULATION CONSTANTS:
2777
Label = DZP SCF optimization of HOOH
2779
Number of atomic orbitals = 42
2780
Number of symmetry orbitals = 42
2781
Maximum AM in the basis = 2
2783
-SYMMETRY INFORMATION;
2784
Computational point group = C2
2785
Number of irreps = 2
2787
Wrote 188384 two-electron integrals to IWL file 33
2789
******************************************************************************
2790
tstop called on diadem.giga.net
2791
Fri Apr 23 15:27:07 2004
2793
user time = 0.21 seconds = 0.00 minutes
2794
system time = 0.02 seconds = 0.00 minutes
2795
total time = 0 seconds = 0.00 minutes
2796
******************************************************************************
2797
tstart called on diadem.giga.net
2798
Fri Apr 23 15:27:07 2004
2801
------------------------------------------
2803
CSCF3.0: An SCF program written in C
2805
Written by too many people to mention here
2807
------------------------------------------
2809
I think the multiplicity is 1.
2810
If this is wrong, please specify the MULTP keyword
2812
label = DZP SCF optimization of HOOH
2823
nuclear repulsion energy 38.0763839223661
2825
using old vector from file30 as initial guess
2826
energy from old vector: -150.81979614
2828
level shift = 0.100000
2829
diis scale factor = 1.000000
2830
iterations before extrapolation = 0
2831
6 error matrices will be kept
2833
keeping integrals in 1711328 bytes of core
2835
The lowest eigenvalue of the overlap matrix was 1.899299e-02
2838
Using DOCC and SOCC to
2839
determine occupations
2846
reading integrals in the IWL format from files 33,35,36,37
2847
wrote 89900 integrals to file92
2849
iter total energy delta E delta P diiser
2850
1 -150.8197961373 1.888962e+02 0.000000e+00 0.000000e+00
2851
2 -150.8197961373 -2.842171e-14 1.894239e-11 1.874163e-09
2852
3 -150.8197961373 2.842171e-14 6.527907e-12 4.851641e-10
2853
4 -150.8197961373 -2.842171e-14 1.981401e-12 1.407793e-10
2854
5 -150.8197961373 2.842171e-14 1.372003e-12 8.088312e-11
2855
6 -150.8197961373 0.000000e+00 4.952710e-13 2.555458e-11
2856
7 -150.8197961373 -2.842171e-14 1.254391e-13 6.555771e-12
2857
8 -150.8197961373 0.000000e+00 4.963394e-14 3.572462e-12
2859
Correcting phases of orbitals.
2861
Orbital energies (a.u.):
2863
Doubly occupied orbitals
2864
1A -20.619231 1B -20.618883 2A -1.503053
2865
2B -1.207791 3A -0.733313 3B -0.716422
2866
4A -0.622993 5A -0.508637 4B -0.473698
2869
6A 0.233030 5B 0.235780 6B 0.334444
2870
7B 0.770391 7A 0.829939 8A 0.858777
2871
8B 0.880054 9A 0.892771 9B 0.970246
2872
10B 1.086962 10A 1.103742 11A 1.221984
2873
11B 1.411282 12B 1.455211 12A 1.479528
2874
13B 1.619348 13A 1.705812 14A 2.142952
2875
14B 2.283361 15B 2.393542 15A 2.406684
2876
16A 2.464825 17A 2.607448 16B 2.706958
2877
17B 2.888443 18A 3.017910 18B 3.029300
2878
19A 3.357624 19B 3.446886 20A 4.129156
2879
20B 4.462058 21A 45.273135 21B 45.410567
2882
SCF total energy = -150.819796137281
2883
kinetic energy = 150.839941053455
2884
nuc. attr. energy = -434.624261393629
2885
elec. rep. energy = 132.964524202893
2886
potential energy = -301.659737190736
2887
virial theorem = 2.000133569443
2888
wavefunction norm = 1.000000000000
2889
******************************************************************************
2890
tstop called on diadem.giga.net
2891
Fri Apr 23 15:27:07 2004
2893
user time = 0.05 seconds = 0.00 minutes
2894
system time = 0.02 seconds = 0.00 minutes
2895
total time = 0 seconds = 0.00 minutes
2896
******************************************************************************
2897
tstart called on diadem.giga.net
2898
Fri Apr 23 15:27:07 2004
2900
--------------------------------------------
2901
CINTS: An integrals program written in C
2902
Justin T. Fermann and Edward F. Valeev
2903
--------------------------------------------
2908
Integral tolerance = 1e-15
2909
Max. memory to use = 2500000 double words
2910
Number of threads = 1
2911
LIBINT's real type length = 64 bit
2913
-CALCULATION CONSTANTS:
2914
Label = DZP SCF optimization of HOOH
2916
Number of atomic orbitals = 42
2917
Number of symmetry orbitals = 42
2918
Maximum AM in the basis = 2
2920
-SYMMETRY INFORMATION;
2921
Computational point group = C2
2922
Number of irreps = 2
2923
Rotational invariance condition satisfied.
2924
|X cross Grad| = 0.000000000008 (it is the accuracy of the computed forces)
2928
-SCF forces in the reference frame (a.u.):
2930
------ ----------------- ----------------- -----------------
2931
1 0.000000000000 0.000000000002 0.000000000000
2932
2 0.000000000007 -0.000000000006 -0.000000000000
2933
3 -0.000000000007 0.000000000006 -0.000000000000
2934
4 -0.000000000000 -0.000000000002 0.000000000000
2936
******************************************************************************
2937
tstop called on diadem.giga.net
2938
Fri Apr 23 15:27:08 2004
2940
user time = 0.88 seconds = 0.01 minutes
2941
system time = 0.09 seconds = 0.00 minutes
2942
total time = 1 seconds = 0.02 minutes
2944
------------------------------------------------------
2945
OPTKING: for internal coordinate optimizations
2946
------------------------------------------------------
2948
Cartesian geometry and possibly gradient in a.u. with masses
2949
1.0 1.00782503 1.8587739684 -1.2645331037 0.9033770013
2950
8.0 15.99491462 1.3066282206 0.1438801783 -0.0569209637
2951
8.0 15.99491462 -1.3066282206 -0.1438801783 -0.0569209637
2952
1.0 1.00782503 -1.8587739684 1.2645331037 0.9033770013
2953
0.0000000000 0.0000000000 0.0000000000
2954
0.0000000000 -0.0000000000 -0.0000000000
2955
-0.0000000000 0.0000000000 -0.0000000000
2956
-0.0000000000 -0.0000000000 0.0000000000
2958
Simple Internal Coordinates and Values
2960
(1 1 2) (0.94819720)
2961
(2 2 3) (1.39123459)
2962
(3 3 4) (0.94819720)
2964
(4 1 2 3) (102.72439485)
2965
(5 2 3 4) (102.72439485)
2967
(6 1 2 3 4) (113.34499857)
2969
** Taking normal optimization step. **
2971
Current SCF energy before step -150.8197961373
2973
Taking geometry step number 11
2975
BuB^t Determinant: 5.162847e-01
2977
Force Constants read from PSIF_OPTKING
2979
Performing BFGS Hessian update with previous 6 gradient(s).
2981
Scaling displacements by 1.000000
2983
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
2984
Value Force Displacement New Value
2985
1 0.9481971958 0.0000000000 0.0000000000 0.9481971958
2986
2 1.3912345885 -0.0000000001 -0.0000000000 1.3912345885
2987
3 0.9481971958 0.0000000000 0.0000000000 0.9481971958
2988
4 1.7928789122 -0.0000000000 -0.0000000000 1.7928789122
2989
5 1.7928789122 -0.0000000000 -0.0000000000 1.7928789122
2990
6 1.9782434157 0.0000000000 0.0000000003 1.9782434160
2991
MAX force: 0.0000000001 RMS force: 0.0000000000
2993
MAX force is < 1.0e-10. Optimization is complete.
2994
Final SCF energy is -150.8197961373
2454
BuB^t Determinant: 4.864975e-01
2456
Force Constants read from PSIF_OPTKING
2458
Performing BFGS Hessian update with previous 6 gradient(s).
2460
Scaling displacements by 1.000000
2462
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
2463
Value Force Displacement New Value
2464
1 0.94919323 -0.00000214 -0.00000022 0.94919301
2465
2 1.50000000 0.00000000 0.00000000 1.50000000
2466
3 0.94919323 -0.00000214 -0.00000022 0.94919301
2467
4 1.73452246 0.00000019 0.00000016 1.73452262
2468
5 1.73452246 0.00000019 0.00000016 1.73452262
2469
6 2.15722041 0.00000002 0.00000041 2.15722082
2470
MAX force: 0.0000021412 RMS force: 0.0000012414
2472
MAX force is < 1.0e-05. Optimization is complete.
2473
Final SCF energy is -150.8127811233
2995
2474
The Optimized geometry in a.u.
2996
( H 1.8587739684 -1.2645331037 0.9033770013 )
2997
( O 1.3066282206 0.1438801783 -0.0569209637 )
2998
( O -1.3066282206 -0.1438801783 -0.0569209637 )
2999
( H -1.8587739684 1.2645331037 0.9033770013 )
2475
( H 1.8741266501 -1.3576252701 0.7867205887 )
2476
( O 1.4083140655 0.1592958517 -0.0495705492 )
2477
( O -1.4083140655 -0.1592958517 -0.0495705492 )
2478
( H -1.8741266501 1.3576252701 0.7867205887 )
2483
( H 3 OH$ 2 HOO$ 1 HOOH$)
3001
2493
******** OPTKING execution completed ********
added
removed
tests/scf-opt9/output.ref
