Continuation of the previous reply …
** OUTPUT Last part – From Old version of PSI4 **
23 ( 23) -0.000018165823010 -0.000000014854074 0.000000036547918 -0.000000007754109 0.000022966101005 -0.000000018100720 0.000028804500186 -0.000006131252689 -0.000000002882014
24 ( 24) -0.000000000913629 -0.000000006690622 -0.000011561423109 0.000000006410639 0.000000017701942 -0.000000003729861 0.000000001308549 -0.000000018429116 0.000027939319120
*** tstop() called on node05.phy.iitb.ac.in at Mon Sep 23 23:07:37 2019
Module time:
user time = 235282.40 seconds = 3921.37 minutes
system time = 4126.62 seconds = 68.78 minutes
total time = 239339 seconds = 3988.98 minutes
Total time:
user time = 249068.99 seconds = 4151.15 minutes
system time = 4406.08 seconds = 73.43 minutes
total time = 253536 seconds = 4225.60 minutes
*** tstart() called on node05.phy.iitb.ac.in
*** at Mon Sep 23 23:07:37 2019
**************************
* *
* CCHBAR *
* *
**************************
*** tstop() called on node05.phy.iitb.ac.in at Tue Sep 24 00:19:21 2019
Module time:
user time = 4259.07 seconds = 70.98 minutes
system time = 44.52 seconds = 0.74 minutes
total time = 4304 seconds = 71.73 minutes
Total time:
user time = 253328.07 seconds = 4222.13 minutes
system time = 4450.60 seconds = 74.18 minutes
total time = 257840 seconds = 4297.33 minutes
*** tstart() called on node05.phy.iitb.ac.in
*** at Tue Sep 24 00:19:21 2019
**************************
* CCLAMBDA *
**************************
Nuclear Rep. energy (chkpt) = 189.128913071306044
Reference (chkpt) = 0
SCF energy (chkpt) = -871.482085531056100
Reference energy (CC_INFO) = -871.482085531057237
Input parameters:
-----------------
Maxiter = 50
Convergence = 1.0e-07
Restart = No
Cache Level = 2
Model III = No
DIIS = Yes
AO Basis = No
ABCD = NEW
Local CC = No
Paramaters for left-handed eigenvectors:
Irr Root Ground-State? EOM energy R0
1 0 0 Yes 0.0000000000 1.0000000000
Labels for eigenvector 1:
LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1
Symmetry of left-hand state: A
Symmetry of left-hand eigenvector: A
Solving Lambda Equations
------------------------
Iter PseudoEnergy or Norm RMS
---- --------------------- --------
0 -0.635628132213001 0.000e+00
1 -0.619996623324065 1.842e-02
2 -0.617109550511468 5.297e-03
3 -0.616650882375764 1.915e-03
4 -0.616676418674174 6.127e-04
5 -0.616688231163528 1.635e-04
6 -0.616685982679202 3.772e-05
7 -0.616685328258298 1.086e-05
8 -0.616685366956960 3.993e-06
9 -0.616685410707331 1.525e-06
10 -0.616685421635065 5.564e-07
11 -0.616685418345486 1.886e-07
12 -0.616685414792712 6.063e-08
Largest LIA Amplitudes:
18 3 0.0176831411
19 0 -0.0142267994
21 4 -0.0132013979
24 7 -0.0113992013
24 10 0.0109663442
23 5 -0.0096141884
17 6 0.0092418589
24 37 0.0088575114
23 1 0.0084446707
20 9 -0.0081408125
Largest LIjAb Amplitudes:
24 24 0 0 -0.0309143631
23 23 3 3 -0.0280567009
24 24 2 2 -0.0223727574
22 22 3 3 -0.0194645589
18 18 3 3 -0.0190983675
19 19 0 0 -0.0177995266
24 24 20 20 -0.0159251857
23 23 0 0 -0.0156976376
24 24 10 10 -0.0155535211
20 20 9 9 -0.0152336229
Iterations converged.
Overlap <L|e^T> = 0.73637663500
*** tstop() called on node05.phy.iitb.ac.in at Tue Sep 24 02:31:11 2019
Module time:
user time = 7771.97 seconds = 129.53 minutes
system time = 137.89 seconds = 2.30 minutes
total time = 7910 seconds = 131.83 minutes
Total time:
user time = 261100.05 seconds = 4351.67 minutes
system time = 4588.49 seconds = 76.47 minutes
total time = 265750 seconds = 4429.17 minutes
*** tstart() called on node05.phy.iitb.ac.in
*** at Tue Sep 24 02:31:11 2019
**************************
* *
* CCDENSITY *
* *
**************************
Input parameters:
-----------------
Wave function = CCSD_T
Reference wfn = RHF
Dertype = 1
Tolerance = 1.0e-14
Cache Level = 2
AO Basis = No
OPDM Only = No
Relax OPDM = Yes
Compute Xi = No
Use Zeta = No
Xi connected = Yes
Nuclear Rep. energy (chkpt) = 189.128913071306044
SCF energy (chkpt) = -871.482085531056100
Reference energy (file100) = -871.482085531057237
CCSD energy (CC_INFO) = -0.635559101372316
(T) energy (CC_INFO) = -0.018568479189531
Total CCSD(T) energy(CC_INFO) = -872.136213111619099
Number of States = 1
Ground? State EOM Energy R0
Yes 0 A 0.0000000000 1.00000000
Energies re-computed from CC density:
-------------------------------------
One-electron energy = 0.716043807276112
IJKL energy = 0.134672843312607
IJKA energy = -0.007941481974647
IJAB energy = -1.234039513634089
IBJA energy = -0.408380647764395
CIAB energy = -0.001754017492834
ABCD energy = 0.165839904635795
Total two-electron energy = -1.351602912917564
CCSD correlation energy = -0.635559105641452
Total CCSD energy = -872.117644636698628
Virial Theorem Data:
--------------------
Kinetic energy (ref) = 871.389114948903398
Kinetic energy (corr) = -0.571352488499113
Kinetic energy (total) = 870.817762460404310
-V/T (ref) = 2.000106692384101
-V/T (corr) = -0.112376534916068
-V/T (total) = 2.001492714352028
Energies re-computed from Fock-adjusted CC density:
---------------------------------------------------
One-electron energy = 0.700724916412419
IJKL energy = -6.421757369696548
IJKA energy = -0.055293202105994
IJAB energy = -1.234039513634089
IBJA energy = 6.210720176393817
CIAB energy = -0.001754017492834
ABCD energy = 0.165839904635795
Total two-electron energy = -1.336284021899854
CCSD correlation energy = -0.635559105487435
Total CCSD energy = -872.117644636544583
Energies re-computed from Mulliken density:
-------------------------------------------
One-electron energy = 0.700724916412419
IJKL energy = -6.421757369696548
IJKA energy = -0.055293202105994
IJAB energy = -1.207042969601188
IBJA energy = 6.183723632372252
CIAB energy = -0.001754017492834
ABCD energy = 0.165839904635786
Total two-electron energy = -1.336284021888527
CCSD correlation energy = -0.635559105476108
Total CCSD energy = -872.117644636533328
==> Properties: Root 0 <==
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
Alpha electrons per irrep (n = 1): 25
Beta electrons per irrep (n = 1): 25
Doubly occupied orbitals per irrep (n = 1): 25
Singly occupied orbitals per irrep (n = 1): 0
CC Density OPDM (Spin densities are not correct)
Properties computed using the SCF density density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.0003 Y: 0.7518 Z: 0.0005
Electronic Dipole Moment: (a.u.)
X: -0.0006 Y: -0.7680 Z: -0.0006
Dipole Moment: (a.u.)
X: -0.0002 Y: -0.0163 Z: -0.0001 Total: 0.0163
Dipole Moment: (Debye)
X: -0.0006 Y: -0.0414 Z: -0.0003 Total: 0.0414
Quadrupole Moment: (Debye Ang)
XX: -47.7110 YY: -47.4296 ZZ: -46.7300
XY: -0.0004 XZ: -0.0004 YZ: -0.0000
Traceless Quadrupole Moment: (Debye Ang)
XX: -0.4208 YY: -0.1394 ZZ: 0.5602
XY: -0.0004 XZ: -0.0004 YZ: -0.0000
Mulliken Charges: (a.u.)
Center Symbol Alpha Beta Spin Total
1 SI 7.00130 7.00130 0.00000 -0.00260
2 SI 6.96844 6.96844 0.00000 0.06311
3 SI 6.96843 6.96843 0.00000 0.06313
4 H 0.50693 0.50693 0.00000 -0.01385
5 H 0.50692 0.50692 0.00000 -0.01384
6 H 0.50733 0.50733 0.00000 -0.01467
7 H 0.50832 0.50832 0.00000 -0.01665
8 H 0.50833 0.50833 0.00000 -0.01665
9 H 0.50833 0.50833 0.00000 -0.01666
10 H 0.50733 0.50733 0.00000 -0.01467
11 H 0.50833 0.50833 0.00000 -0.01665
Total alpha = 25.00000, Total beta = 25.00000, Total charge = -0.00000
Natural Orbital Occupations:
Total Occupations:
HONO-2 : 23 A 1.949
HONO-1 : 24 A 1.937
HONO-0 : 25 A 1.930
LUNO+0 : 26 A 0.034
LUNO+1 : 27 A 0.033
LUNO+2 : 28 A 0.028
LUNO+3 : 29 A 0.027
*** tstop() called on node05.phy.iitb.ac.in at Tue Sep 24 03:51:09 2019
Module time:
user time = 3507.48 seconds = 58.46 minutes
system time = 729.94 seconds = 12.17 minutes
total time = 4798 seconds = 79.97 minutes
Total time:
user time = 264607.53 seconds = 4410.13 minutes
system time = 5318.43 seconds = 88.64 minutes
total time = 270548 seconds = 4509.13 minutes
*** tstart() called on node05.phy.iitb.ac.in
*** at Tue Sep 24 03:51:09 2019
DERIV: Derivative code.
by Justin Turney
Cartesian Displacement SALCs
By SALC:
Number of SALCs: 33, nirreps: 1
Project out translations: False
Project out rotations: False
irrep = 0, ncomponent = 1
0: atom 0, direction x, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 0, direction y, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 0, direction z, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 1, direction x, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 1, direction y, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 1, direction z, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 2, direction x, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 2, direction y, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 2, direction z, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 3, direction x, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 3, direction y, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 3, direction z, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 4, direction x, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 4, direction y, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 4, direction z, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 5, direction x, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 5, direction y, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 5, direction z, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 6, direction x, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 6, direction y, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 6, direction z, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 7, direction x, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 7, direction y, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 7, direction z, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 8, direction x, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 8, direction y, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 8, direction z, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 9, direction x, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 9, direction y, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 9, direction z, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 10, direction x, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 10, direction y, coef 1.000000
irrep = 0, ncomponent = 1
0: atom 10, direction z, coef 1.000000
By Atomic Center:
Number of atomic centers: 11
Atomic Center 0:
x component, size = 1
0: salc 0, irrep 0, coef 1.000000
y component, size = 1
0: salc 1, irrep 0, coef 1.000000
z component, size = 1
0: salc 2, irrep 0, coef 1.000000
Atomic Center 1:
x component, size = 1
0: salc 3, irrep 0, coef 1.000000
y component, size = 1
0: salc 4, irrep 0, coef 1.000000
z component, size = 1
0: salc 5, irrep 0, coef 1.000000
Atomic Center 2:
x component, size = 1
0: salc 6, irrep 0, coef 1.000000
y component, size = 1
0: salc 7, irrep 0, coef 1.000000
z component, size = 1
0: salc 8, irrep 0, coef 1.000000
Atomic Center 3:
x component, size = 1
0: salc 9, irrep 0, coef 1.000000
y component, size = 1
0: salc 10, irrep 0, coef 1.000000
z component, size = 1
0: salc 11, irrep 0, coef 1.000000
Atomic Center 4:
x component, size = 1
0: salc 12, irrep 0, coef 1.000000
y component, size = 1
0: salc 13, irrep 0, coef 1.000000
z component, size = 1
0: salc 14, irrep 0, coef 1.000000
Atomic Center 5:
x component, size = 1
0: salc 15, irrep 0, coef 1.000000
y component, size = 1
0: salc 16, irrep 0, coef 1.000000
z component, size = 1
0: salc 17, irrep 0, coef 1.000000
Atomic Center 6:
x component, size = 1
0: salc 18, irrep 0, coef 1.000000
y component, size = 1
0: salc 19, irrep 0, coef 1.000000
z component, size = 1
0: salc 20, irrep 0, coef 1.000000
Atomic Center 7:
x component, size = 1
0: salc 21, irrep 0, coef 1.000000
y component, size = 1
0: salc 22, irrep 0, coef 1.000000
z component, size = 1
0: salc 23, irrep 0, coef 1.000000
Atomic Center 8:
x component, size = 1
0: salc 24, irrep 0, coef 1.000000
y component, size = 1
0: salc 25, irrep 0, coef 1.000000
z component, size = 1
0: salc 26, irrep 0, coef 1.000000
Atomic Center 9:
x component, size = 1
0: salc 27, irrep 0, coef 1.000000
y component, size = 1
0: salc 28, irrep 0, coef 1.000000
z component, size = 1
0: salc 29, irrep 0, coef 1.000000
Atomic Center 10:
x component, size = 1
0: salc 30, irrep 0, coef 1.000000
y component, size = 1
0: salc 31, irrep 0, coef 1.000000
z component, size = 1
0: salc 32, irrep 0, coef 1.000000
Molecular point group: c1
Full point group: C1
Geometry (in Bohr), charge = 0, multiplicity = 1:
Center X Y Z
------------ ----------------- ----------------- -----------------
SI -0.000111703433 -1.701945080151 -0.000029631220
SI 3.764853921804 0.823605866310 -0.000006954507
SI -3.764767413583 0.823704132069 0.000000604398
H -0.000196741109 -3.364539359947 2.274223644363
H 0.000094276716 -3.365025019563 -2.273865277329
H -6.053148281736 -0.807987456276 0.000121546870
H -3.827468526672 2.465543549747 2.281550112580
H -3.827725529427 2.465615359340 -2.281482763370
H 3.827214884189 2.466170938823 2.280981305014
H 6.053257466671 -0.807964779562 0.001404670914
H 3.828671863038 2.464840571626 -2.281934407916
Presorting MO-basis TPDM.
Sorting File: MO TPDM (AA|AA) nbuckets = 2