From c03dc6924e523f44fffca912fe69e082348ae347 Mon Sep 17 00:00:00 2001 From: Edoardo Apra Date: Mon, 7 Apr 2003 18:35:26 +0000 Subject: [PATCH] put tight in every module (aka thresh 1d-8 in ccsd) makes QA work --- QA/tests/n2_ccsd/n2_ccsd.nw | 3 +- QA/tests/n2_ccsd/n2_ccsd.out | 7777 +++++++++++++++++----------------- 2 files changed, 3926 insertions(+), 3854 deletions(-) diff --git a/QA/tests/n2_ccsd/n2_ccsd.nw b/QA/tests/n2_ccsd/n2_ccsd.nw index 51dbfc7d77..14bbe722cd 100644 --- a/QA/tests/n2_ccsd/n2_ccsd.nw +++ b/QA/tests/n2_ccsd/n2_ccsd.nw @@ -31,12 +31,13 @@ end ccsd freeze core atomic - thresh 1e-7 + thresh 1e-8 end driver clear end +set tolguess 1e-8 task mp2 optimize task ccsd optimize diff --git a/QA/tests/n2_ccsd/n2_ccsd.out b/QA/tests/n2_ccsd/n2_ccsd.out index c39b20e42c..140fa28f9e 100644 --- a/QA/tests/n2_ccsd/n2_ccsd.out +++ b/QA/tests/n2_ccsd/n2_ccsd.out @@ -1,12 +1,4 @@ -ARMCI configured for 8 cluster nodes -4(s): pinning failed 64 -0(s): pinning failed 64 -2(s): pinning failed 64 -6(s): pinning failed 64 -8(s): pinning failed 64 -10(s): pinning failed 64 -12(s): pinning failed 64 -14(s): pinning failed 64 +ARMCI configured for 4 cluster nodes argument 1 = n2_ccsd.nw @@ -45,12 +37,13 @@ end ccsd freeze core atomic - thresh 1e-7 + thresh 1e-8 end driver clear end +set tolguess 1e-8 task mp2 optimize task ccsd optimize @@ -66,7 +59,7 @@ task ccsd(t) optimize - Northwest Computational Chemistry Package (NWChem) 4.1 + Northwest Computational Chemistry Package (NWChem) 4.5 ------------------------------------------------------ @@ -135,18 +128,18 @@ task ccsd(t) optimize Job information --------------- - hostname = mck123 - program = /home/apra/nwchem/bin/LINUX64/zz.top1 - date = Fri Mar 28 21:36:39 2003 + hostname = ng60 + program = /home/edo/nwchem-4.5/bin/LINUX64/nwchem + date = Mon Apr 7 11:11:30 2003 - compiled = Fri Mar 28 20:45:20 EST 2003 - source = /f/apra/nwchem + compiled = Fri Apr 4 09:20:15 PST 2003 + source = /home/edo/nwchem-4.5 nwchem branch = Development input = n2_ccsd.nw prefix = n2. data base = ./n2.db status = startup - nproc = 16 + nproc = 8 time left = -1s @@ -154,10 +147,10 @@ task ccsd(t) optimize Memory information ------------------ - heap = 6553598 doubles = 50.0 Mbytes - stack = 6553595 doubles = 50.0 Mbytes - global = 13107200 doubles = 100.0 Mbytes (distinct from heap & stack) - total = 26214393 doubles = 200.0 Mbytes + heap = 91750396 doubles = 700.0 Mbytes + stack = 91750393 doubles = 700.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 235929589 doubles = 1800.0 Mbytes verify = yes hardfail = no @@ -166,7 +159,7 @@ task ccsd(t) optimize --------------------- 0 permanent = . - 0 scratch = /tmp + 0 scratch = /scratch @@ -412,7 +405,7 @@ task ccsd(t) optimize b3u 3 - Forming initial guess at 2.1s + Forming initial guess at 0.7s Superposition of Atomic Density Guess @@ -434,7 +427,7 @@ task ccsd(t) optimize ------------------------------------------------- - !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated Symmetry fudging @@ -449,11 +442,11 @@ task ccsd(t) optimize 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u - Starting SCF solution at 2.4s + Starting SCF solution at 1.0s @@ -469,9 +462,9 @@ task ccsd(t) optimize #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -480,20 +473,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9211771778 3.69D-01 1.95D-01 0.7 - 2 -108.9293941838 7.99D-02 4.42D-02 0.8 + 1 -108.9211771631 3.69D-01 1.95D-01 0.8 + 2 -108.9293941831 7.99D-02 4.42D-02 0.9 3 -108.9298381867 1.48D-03 9.41D-04 0.9 - 4 -108.9298383337 4.85D-07 2.34D-07 1.1 - 5 -108.9298383337 2.40D-10 9.66D-11 1.3 - movecs_lock 6 5 - movecs_lock 5 6 - movecs_lock 9 8 - movecs_lock 8 9 - movecs_lock 13 12 - movecs_lock 12 13 + 4 -108.9298383337 4.85D-07 2.34D-07 1.0 + 5 -108.9298383337 2.40D-10 9.66D-11 1.1 movecs_lock 20 18 movecs_lock 18 19 movecs_lock 19 20 + movecs_lock 22 21 + movecs_lock 21 22 movecs_lock 27 26 movecs_lock 26 27 @@ -502,11 +491,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------ Total SCF energy = -108.929838333660 - One-electron energy = -198.656113564287 - Two-electron energy = 63.796590029642 + One-electron energy = -198.656113564286 + Two-electron energy = 63.796590029641 Nuclear repulsion energy = 25.929685200985 - Time for solution = 0.7s + Time for solution = 0.4s @@ -522,7 +511,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u Final eigenvalues @@ -551,21 +540,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.564938D+01 Symmetry=b1u - MO Center= -6.0D-53, -2.4D-52, 1.9D-17, r^2= 2.7D-01 + MO Center= 1.9D-21, 3.1D-21, 1.2D-15, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.709124 1 N s 15 -0.709124 2 N s + 15 0.709124 2 N s 1 -0.709124 1 N s Vector 3 Occ=2.000000D+00 E=-1.544114D+00 Symmetry=ag - MO Center= 5.1D-52, -8.7D-52, 4.1D-19, r^2= 3.9D-01 + MO Center= -6.3D-18, -2.4D-17, -1.4D-16, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.330809 1 N s 16 0.330809 2 N s + 16 0.330809 2 N s 2 0.330809 1 N s 6 0.240637 1 N pz 20 -0.240637 2 N pz - 17 0.170869 2 N s 3 0.170869 1 N s + 3 0.170869 1 N s 17 0.170869 2 N s Vector 4 Occ=2.000000D+00 E=-7.410699D-01 Symmetry=b1u - MO Center= 1.6D-34, 3.6D-34, 3.4D-17, r^2= 1.2D+00 + MO Center= -7.7D-17, -9.6D-17, -8.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.418647 1 N s 17 -0.418647 2 N s @@ -573,21 +562,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.233621 1 N pz 20 -0.233621 2 N pz Vector 5 Occ=2.000000D+00 E=-6.537220D-01 Symmetry=b3u - MO Center= 1.4D-33, -1.2D-34, -1.3D-17, r^2= 8.2D-01 + MO Center= 7.7D-18, -4.3D-32, 2.4D-17, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.435052 1 N px 18 0.435052 2 N px 7 0.233372 1 N px 21 0.233372 2 N px Vector 6 Occ=2.000000D+00 E=-6.537220D-01 Symmetry=b2u - MO Center= 2.1D-34, 7.7D-34, -1.1D-17, r^2= 8.2D-01 + MO Center= 1.2D-32, 2.4D-17, -1.4D-18, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.435052 1 N py 19 0.435052 2 N py 8 0.233372 1 N py 22 0.233372 2 N py Vector 7 Occ=2.000000D+00 E=-6.335783D-01 Symmetry=ag - MO Center= 4.7D-34, -2.7D-34, 6.2D-18, r^2= 1.2D+00 + MO Center= -1.7D-17, -7.3D-18, 9.5D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.452374 1 N pz 20 -0.452374 2 N pz @@ -595,83 +584,83 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.202258 2 N pz 9 0.202258 1 N pz Vector 8 Occ=0.000000D+00 E= 2.306659D-01 Symmetry=b3g - MO Center= -8.1D-34, -1.5D-19, 3.4D-18, r^2= 1.4D+00 + MO Center= 1.0D-32, 1.2D-16, -1.1D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.776773 1 N py 22 -0.776773 2 N py - 5 0.412958 1 N py 19 -0.412958 2 N py + 8 -0.776773 1 N py 22 0.776773 2 N py + 19 0.412958 2 N py 5 -0.412958 1 N py Vector 9 Occ=0.000000D+00 E= 2.306659D-01 Symmetry=b2g - MO Center= -1.2D-34, -5.2D-40, -3.0D-17, r^2= 1.4D+00 + MO Center= 1.1D-16, 8.9D-33, -8.6D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.776773 1 N px 21 -0.776773 2 N px - 18 -0.412958 2 N px 4 0.412958 1 N px + 7 -0.776773 1 N px 21 0.776773 2 N px + 18 0.412958 2 N px 4 -0.412958 1 N px Vector 10 Occ=0.000000D+00 E= 6.167017D-01 Symmetry=b1u - MO Center= 2.0D-35, -9.8D-21, 2.9D-16, r^2= 3.3D+00 + MO Center= 5.4D-19, 4.4D-20, -1.3D-15, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 5.301656 1 N s 17 -5.301656 2 N s + 17 -5.301656 2 N s 3 5.301656 1 N s 9 3.092055 1 N pz 23 3.092055 2 N pz 16 -0.160685 2 N s 2 0.160685 1 N s Vector 11 Occ=0.000000D+00 E= 7.857106D-01 Symmetry=ag - MO Center= 5.4D-32, 3.9D-32, 1.1D-15, r^2= 2.2D+00 + MO Center= 5.3D-20, -5.7D-19, -1.0D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.027816 2 N pz 9 1.027816 1 N pz + 9 1.027816 1 N pz 23 -1.027816 2 N pz 20 0.419558 2 N pz 6 -0.419558 1 N pz 2 -0.317411 1 N s 16 -0.317411 2 N s - 15 -0.166129 2 N s 1 -0.166129 1 N s + 1 -0.166129 1 N s 15 -0.166129 2 N s - Vector 12 Occ=0.000000D+00 E= 8.407834D-01 Symmetry=b2u - MO Center= 1.4D-34, 2.8D-32, 1.3D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.616912 1 N py 22 0.616912 2 N py - 19 -0.609249 2 N py 5 -0.609249 1 N py - - Vector 13 Occ=0.000000D+00 E= 8.407834D-01 Symmetry=b3u - MO Center= 3.1D-32, -3.6D-34, 1.5D-17, r^2= 1.7D+00 + Vector 12 Occ=0.000000D+00 E= 8.407834D-01 Symmetry=b3u + MO Center= 1.5D-17, -6.1D-35, 9.6D-18, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.616912 1 N px 21 0.616912 2 N px 18 -0.609249 2 N px 4 -0.609249 1 N px - Vector 14 Occ=0.000000D+00 E= 1.006155D+00 Symmetry=ag - MO Center= -8.9D-32, -7.9D-32, -3.0D-16, r^2= 1.7D+00 + Vector 13 Occ=0.000000D+00 E= 8.407834D-01 Symmetry=b2u + MO Center= 1.5D-35, 1.3D-17, -5.9D-18, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.033052 2 N s 2 1.033052 1 N s - 17 -0.920008 2 N s 3 -0.920008 1 N s + 8 0.616912 1 N py 22 0.616912 2 N py + 19 -0.609249 2 N py 5 -0.609249 1 N py + + Vector 14 Occ=0.000000D+00 E= 1.006155D+00 Symmetry=ag + MO Center= -3.1D-18, 1.1D-18, 5.0D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.033052 1 N s 16 1.033052 2 N s + 3 -0.920008 1 N s 17 -0.920008 2 N s 15 0.425187 2 N s 1 0.425187 1 N s 6 -0.296096 1 N pz 20 0.296096 2 N pz - 9 0.170592 1 N pz 23 -0.170592 2 N pz + 23 -0.170592 2 N pz 9 0.170592 1 N pz Vector 15 Occ=0.000000D+00 E= 1.077426D+00 Symmetry=b3g - MO Center= -2.4D-41, 1.2D-34, -1.7D-16, r^2= 1.9D+00 + MO Center= -6.9D-36, -7.4D-18, 7.1D-19, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.224618 1 N py 22 -1.224618 2 N py - 5 -0.738307 1 N py 19 0.738307 2 N py + 8 -1.224618 1 N py 22 1.224618 2 N py + 19 -0.738307 2 N py 5 0.738307 1 N py Vector 16 Occ=0.000000D+00 E= 1.077426D+00 Symmetry=b2g - MO Center= -7.1D-37, 5.7D-41, -4.7D-17, r^2= 1.9D+00 + MO Center= 7.6D-18, 8.4D-36, 2.4D-18, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.224618 1 N px 21 -1.224618 2 N px - 18 0.738307 2 N px 4 -0.738307 1 N px + 7 -1.224618 1 N px 21 1.224618 2 N px + 18 -0.738307 2 N px 4 0.738307 1 N px Vector 17 Occ=0.000000D+00 E= 1.298243D+00 Symmetry=b1u - MO Center= -8.8D-18, -2.2D-17, 9.8D-16, r^2= 1.2D+00 + MO Center= 8.0D-18, -9.9D-18, 1.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.692041 2 N s 3 2.692041 1 N s + 3 2.692041 1 N s 17 -2.692041 2 N s 9 0.753423 1 N pz 23 0.753423 2 N pz 20 0.696379 2 N pz 6 0.696379 1 N pz - 16 0.487314 2 N s 2 -0.487314 1 N s - 15 0.275685 2 N s 1 -0.275685 1 N s + 2 -0.487314 1 N s 16 0.487314 2 N s + 1 -0.275685 1 N s 15 0.275685 2 N s center of mass @@ -700,18 +689,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 0.000000 0.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 2 2 0 0 -7.268248 0.000000 0.000000 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.000000 0.000000 0.000000 2 0 2 0 -7.268248 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -8.569065 0.000000 12.498725 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values NWChem MP2 Semi-direct Energy/Gradient Module --------------------------------------------- @@ -732,18 +721,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 GA uses MA = F GA memory limited = T - Available: local mem= 13104996 global mem= 104854656 local disk=********** - 1 passes of 5: 1790170 2977 6699. + Available: local mem= 183498596 global mem= 419425440 local disk= 17329160192. + 1 passes of 5: 1790178 3277 9841. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 3.5s -Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 16.6 Mb/s - Done moints_semi at 3.7s - Done maket at 3.7s - Done pijab at 3.7s - Done wijab at 3.7s - Done lai at 3.7s - Done nonsep at 4.0s - Done multipass loop at 4.0s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 1.9s +Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 166.4 Mb/s + Done moints_semi at 2.1s + Done maket at 2.1s + Done pijab at 2.1s + Done wijab at 2.2s + Done lai at 2.2s + Done nonsep at 2.6s + Done multipass loop at 2.6s ------------------------------------------- @@ -769,9 +758,9 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 16.6 Mb/s #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -784,24 +773,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---- ---- ----------- ----------- --------- ------- 1 1 1.7870E-02 1.7116E-01 0.0000 2.5 2 2 3.1538E-03 3.0208E-02 0.1765 2.5 - 3 3 5.4853E-04 5.2539E-03 0.1739 2.6 - 4 4 6.6079E-05 6.3291E-04 0.1205 2.6 - 5 5 5.8602E-06 5.6129E-05 0.0887 2.7 - 6 6 2.9480E-07 2.8236E-06 0.0503 2.7 - 7 7 2.1034E-08 2.0146E-07 0.0714 2.7 + 3 3 5.4853E-04 5.2539E-03 0.1739 2.5 + 4 4 6.6079E-05 6.3291E-04 0.1205 2.5 + 5 5 5.8602E-06 5.6129E-05 0.0887 2.5 + 6 6 2.9480E-07 2.8236E-06 0.0503 2.6 + 7 7 2.1034E-08 2.0146E-07 0.0714 2.6 CPHF converged to 2.0D-07 in 7 iters - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values Dipole Moments (a.u.) -------------- Nuclear SCF SCF+MP2 ----------- ----------- ----------- X 0.000000 0.000000 0.000000 - Y 0.000000 -0.000000 0.000000 - Z 0.000000 0.000000 0.000000 + Y 0.000000 0.000000 0.000000 + Z 0.000000 0.000000 -0.000000 MP2 RHF natural orbital occupation numbers @@ -847,43 +836,43 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z 1 n 0.000000 0.000000 -0.944863 0.000000 0.000000 0.521765 - 2 n 0.000000 0.000000 0.944863 -0.000000 -0.000000 -0.521765 + 2 n 0.000000 0.000000 0.944863 0.000000 0.000000 -0.521765 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.15 | ---------------------------------------- - | WALL | 0.00 | 0.12 | + | WALL | 0.00 | 0.15 | ---------------------------------------- ----------------------- Performance information ----------------------- - Timer overhead = 1.01D-04 seconds/call + Timer overhead = 1.56D-06 seconds/call Nr. of calls CPU time (s) Wall time (s) ------------------------- --------------------- --------------------- Name Min Avg Max Min Avg Max Min Avg Max - mp2: moints 1 1 1 0.15 0.16 0.17 0.17 0.17 0.17 - mp2: maket 1 1 1 1.66E-02 1.87E-02 1.95E-02 1.89E-02 1.90E-02 1.92E-02 - mp2: pijab 1 1 1 9.76E-04 1.46E-03 1.95E-03 1.31E-03 1.42E-03 1.72E-03 - mp2: wijab 1 1 1 9.76E-04 1.89E-03 2.93E-03 1.91E-03 1.96E-03 2.02E-03 - mp2: lai 1 1 1 3.90E-03 3.96E-03 4.88E-03 3.73E-03 4.01E-03 4.59E-03 - mp2: backt 1 1 1 9.76E-03 1.19E-02 1.27E-02 1.26E-02 1.27E-02 1.28E-02 - mp2: nonsep 1 1 1 8.98E-02 0.14 0.25 9.02E-02 0.15 0.25 - mp2: laifock 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 - mp2: cphf 1 1 1 0.47 0.68 0.70 0.70 0.70 0.70 - mp2: wijfock 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 - mp2: sep 1 1 1 0.17 0.19 0.20 0.20 0.20 0.20 - mp2: total 1 1 1 1.8 2.1 2.2 2.2 2.2 2.2 + mp2: moints 1 1 1 0.20 0.21 0.21 0.21 0.21 0.21 + mp2: maket 1 1 1 3.42E-02 3.67E-02 3.90E-02 3.87E-02 3.90E-02 4.00E-02 + mp2: pijab 1 1 1 6.83E-03 7.44E-03 7.81E-03 7.20E-03 7.28E-03 7.80E-03 + mp2: wijab 1 1 1 9.76E-04 2.07E-03 7.81E-03 1.66E-03 2.48E-03 8.20E-03 + mp2: lai 1 1 1 4.88E-03 1.02E-02 1.17E-02 4.86E-03 1.07E-02 1.16E-02 + mp2: backt 1 1 1 1.66E-02 1.74E-02 1.76E-02 1.75E-02 1.75E-02 1.75E-02 + mp2: nonsep 1 1 1 0.19 0.26 0.35 0.19 0.26 0.35 + mp2: laifock 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 + mp2: cphf 1 1 1 0.39 0.39 0.40 0.42 0.42 0.42 + mp2: wijfock 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 + mp2: sep 1 1 1 0.20 0.21 0.21 0.23 0.23 0.23 + mp2: total 1 1 1 1.8 1.8 1.8 1.9 1.9 1.9 - The average no. of pstat calls per process was 1.20D+01 with a timing overhead of 1.21D-03s + The average no. of pstat calls per process was 1.20D+01 with a timing overhead of 1.87D-05s @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -109.20883949 0.0D+00 0.52176 0.52176 0.00000 0.00000 6.5 +@ 0 -109.20883949 0.0D+00 0.52176 0.52176 0.00000 0.00000 3.6 ok ok @@ -937,7 +926,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b3u 3 - Forming initial guess at 7.6s + Forming initial guess at 5.8s Loading old vectors from job with title : @@ -957,11 +946,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u - Starting SCF solution at 7.7s + Starting SCF solution at 5.9s @@ -977,9 +966,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -988,16 +977,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9142770539 5.30D-01 2.64D-01 4.5 - 2 -108.9342697557 1.33D-01 8.35D-02 4.6 - 3 -108.9355981310 2.84D-03 1.27D-03 4.7 - 4 -108.9355986547 3.08D-06 1.39D-06 4.8 - 5 -108.9355986547 1.37D-10 7.95D-11 5.0 - movecs_lock 6 5 - movecs_lock 7 6 + 1 -108.9142770539 5.30D-01 2.64D-01 3.3 + 2 -108.9342697557 1.33D-01 8.35D-02 3.3 + 3 -108.9355981310 2.84D-03 1.27D-03 3.3 + 4 -108.9355986547 3.08D-06 1.39D-06 3.4 + 5 -108.9355986547 1.37D-10 7.96D-11 3.5 + movecs_lock 7 5 movecs_lock 5 7 - movecs_lock 13 12 - movecs_lock 12 13 movecs_lock 16 15 movecs_lock 15 16 movecs_lock 22 21 @@ -1012,7 +998,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Two-electron energy = 60.479859761649 Nuclear repulsion energy = 22.377229048542 - Time for solution = 0.8s + Time for solution = 0.4s @@ -1028,7 +1014,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u Final eigenvalues @@ -1057,13 +1043,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.570298D+01 Symmetry=b1u - MO Center= 2.8D-22, 6.8D-22, 5.0D-17, r^2= 3.6D-01 + MO Center= 9.2D-21, 7.7D-21, 1.1D-15, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.708087 1 N s 15 -0.708087 2 N s + 15 0.708087 2 N s 1 -0.708087 1 N s Vector 3 Occ=2.000000D+00 E=-1.426979D+00 Symmetry=ag - MO Center= -7.1D-38, 1.7D-38, 1.4D-17, r^2= 4.8D-01 + MO Center= -4.3D-20, -1.9D-19, 4.3D-17, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334952 1 N s 16 0.334952 2 N s @@ -1071,7 +1057,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.203114 1 N pz 20 -0.203114 2 N pz Vector 4 Occ=2.000000D+00 E=-7.934916D-01 Symmetry=b1u - MO Center= -1.3D-34, -3.0D-34, -3.3D-17, r^2= 1.3D+00 + MO Center= -9.1D-32, -4.9D-32, -3.4D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.423805 1 N s 17 -0.423805 2 N s @@ -1079,73 +1065,73 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.203679 1 N pz 20 -0.203679 2 N pz Vector 5 Occ=2.000000D+00 E=-5.835579D-01 Symmetry=b3u - MO Center= 9.6D-34, -1.8D-34, -2.9D-17, r^2= 9.6D-01 + MO Center= 3.0D-19, 6.0D-30, 2.6D-18, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.422068 1 N px 18 0.422068 2 N px 7 0.269966 1 N px 21 0.269966 2 N px Vector 6 Occ=2.000000D+00 E=-5.835579D-01 Symmetry=b2u - MO Center= 2.3D-34, 2.4D-33, 2.3D-17, r^2= 9.6D-01 + MO Center= 3.1D-32, 1.8D-18, -3.1D-17, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.422068 1 N py 19 0.422068 2 N py 8 0.269966 1 N py 22 0.269966 2 N py Vector 7 Occ=2.000000D+00 E=-6.204949D-01 Symmetry=ag - MO Center= -4.8D-34, 1.1D-34, -2.7D-17, r^2= 1.3D+00 + MO Center= -2.3D-19, -9.2D-19, 9.8D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.455673 1 N pz 20 -0.455673 2 N pz - 17 -0.316739 2 N s 3 -0.316739 1 N s - 23 -0.220618 2 N pz 9 0.220618 1 N pz + 20 0.455673 2 N pz 6 -0.455673 1 N pz + 3 0.316739 1 N s 17 0.316739 2 N s + 9 -0.220618 1 N pz 23 0.220618 2 N pz Vector 8 Occ=0.000000D+00 E= 1.444757D-01 Symmetry=b3g - MO Center= -8.1D-34, -1.0D-20, 5.0D-17, r^2= 1.4D+00 + MO Center= 1.4D-32, 2.1D-20, 2.0D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.629214 1 N py 22 -0.629214 2 N py - 5 0.434364 1 N py 19 -0.434364 2 N py + 8 -0.629214 1 N py 22 0.629214 2 N py + 19 0.434364 2 N py 5 -0.434364 1 N py Vector 9 Occ=0.000000D+00 E= 1.444757D-01 Symmetry=b2g - MO Center= -4.8D-24, 2.7D-42, -5.4D-17, r^2= 1.4D+00 + MO Center= 4.7D-19, 1.5D-32, 4.6D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.629214 1 N px 21 -0.629214 2 N px - 18 -0.434364 2 N px 4 0.434364 1 N px + 7 -0.629214 1 N px 21 0.629214 2 N px + 18 0.434364 2 N px 4 -0.434364 1 N px Vector 10 Occ=0.000000D+00 E= 5.706616D-01 Symmetry=b1u - MO Center= -8.7D-34, 5.2D-21, 1.7D-15, r^2= 3.0D+00 + MO Center= 9.4D-20, 1.7D-19, -3.9D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -3.229467 1 N s 17 3.229467 2 N s - 23 -2.337530 2 N pz 9 -2.337530 1 N pz - 16 0.177444 2 N s 2 -0.177444 1 N s + 3 3.229467 1 N s 17 -3.229467 2 N s + 9 2.337530 1 N pz 23 2.337530 2 N pz + 2 0.177444 1 N s 16 -0.177444 2 N s Vector 11 Occ=0.000000D+00 E= 8.432995D-01 Symmetry=ag - MO Center= 5.0D-32, 3.8D-32, -9.9D-16, r^2= 2.2D+00 + MO Center= 3.8D-20, -6.2D-19, -1.1D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.906997 2 N pz 9 -0.906997 1 N pz 6 0.489705 1 N pz 20 -0.489705 2 N pz 2 0.272734 1 N s 16 0.272734 2 N s - Vector 12 Occ=0.000000D+00 E= 8.880623D-01 Symmetry=b2u - MO Center= 1.1D-34, 1.7D-32, 2.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.660775 1 N py 19 0.660775 2 N py - 8 -0.621953 1 N py 22 -0.621953 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.880623D-01 Symmetry=b3u - MO Center= 1.6D-32, -2.9D-34, 2.5D-17, r^2= 1.8D+00 + Vector 12 Occ=0.000000D+00 E= 8.880623D-01 Symmetry=b3u + MO Center= 2.5D-18, 2.4D-31, -1.6D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.660775 1 N px 18 0.660775 2 N px 7 -0.621953 1 N px 21 -0.621953 2 N px + Vector 13 Occ=0.000000D+00 E= 8.880623D-01 Symmetry=b2u + MO Center= -4.4D-30, -8.1D-19, 1.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.660775 1 N py 19 0.660775 2 N py + 22 -0.621953 2 N py 8 -0.621953 1 N py + Vector 14 Occ=0.000000D+00 E= 9.859315D-01 Symmetry=ag - MO Center= -3.0D-32, -3.2D-32, 2.0D-16, r^2= 1.8D+00 + MO Center= -3.1D-18, 1.0D-18, -1.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.047056 2 N s 2 1.047056 1 N s @@ -1155,21 +1141,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.169532 1 N pz 23 -0.169532 2 N pz Vector 15 Occ=0.000000D+00 E= 1.038303D+00 Symmetry=b3g - MO Center= -5.4D-42, -1.5D-22, 1.7D-16, r^2= 2.0D+00 + MO Center= -1.1D-34, 9.3D-23, 2.0D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.120126 1 N py 22 -1.120126 2 N py - 19 0.727715 2 N py 5 -0.727715 1 N py + 22 1.120126 2 N py 8 -1.120126 1 N py + 19 -0.727715 2 N py 5 0.727715 1 N py Vector 16 Occ=0.000000D+00 E= 1.038303D+00 Symmetry=b2g - MO Center= -6.1D-23, -2.3D-42, -1.8D-17, r^2= 2.0D+00 + MO Center= -2.8D-22, 2.7D-41, 2.1D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.120126 1 N px 21 -1.120126 2 N px - 18 0.727715 2 N px 4 -0.727715 1 N px + 7 -1.120126 1 N px 21 1.120126 2 N px + 18 -0.727715 2 N px 4 0.727715 1 N px Vector 17 Occ=0.000000D+00 E= 1.056449D+00 Symmetry=b1u - MO Center= -9.9D-18, -2.5D-17, -9.9D-16, r^2= 1.3D+00 + MO Center= 1.3D-18, -1.5D-17, -6.4D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.770345 1 N pz 20 0.770345 2 N pz @@ -1204,17 +1190,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 -0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 2 2 0 0 -7.692324 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.692324 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -8.703630 0.000000 16.782150 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values NWChem MP2 Semi-direct Energy/Gradient Module --------------------------------------------- @@ -1235,14 +1221,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 GA uses MA = F GA memory limited = T - Available: local mem= 13105124 global mem= 104856704 local disk=********** - 1 passes of 5: 289659 2777 4557. + Available: local mem= 183498724 global mem= 419428608 local disk= 17329160192. + 1 passes of 5: 289659 2877 6628. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 8.9s -Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 99.8 Mb/s - Done moints_semi at 9.0s - Done maket at 9.1s - Done multipass loop at 9.1s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 6.8s +Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 183.0 Mb/s + Done moints_semi at 7.0s + Done maket at 7.0s + Done multipass loop at 7.0s ------------------------------------------- @@ -1257,16 +1243,16 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 99.8 Mb/s Performance information ----------------------- - Timer overhead = 1.01D-04 seconds/call + Timer overhead = 1.66D-06 seconds/call Nr. of calls CPU time (s) Wall time (s) ------------------------- --------------------- --------------------- Name Min Avg Max Min Avg Max Min Avg Max - mp2: moints 1 1 1 0.15 0.16 0.16 0.16 0.16 0.16 - mp2: maket 1 1 1 1.27E-02 1.43E-02 1.56E-02 1.48E-02 1.49E-02 1.51E-02 - mp2: total 1 1 1 0.38 0.47 0.48 0.49 0.49 0.49 + mp2: moints 1 1 1 0.20 0.20 0.20 0.20 0.20 0.20 + mp2: maket 1 1 1 7.81E-03 9.15E-03 1.07E-02 1.04E-02 1.04E-02 1.04E-02 + mp2: total 1 1 1 0.44 0.59 0.61 0.63 0.63 0.63 - The average no. of pstat calls per process was 3.00D+00 with a timing overhead of 3.02D-04s + The average no. of pstat calls per process was 3.00D+00 with a timing overhead of 4.98D-06s Line search: step= 1.00 grad=-1.6D-01 hess= 1.0D-01 energy= -109.261231 mode=downhill @@ -1299,919 +1285,6 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 99.8 Mb/s ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.0000000000 - - Symmetry information - -------------------- - - Group name D2h - Group number 26 - Group order 8 - No. of unique centers 1 - - Symmetry unique atoms - - 1 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 28 - atoms = 2 - closed shells = 7 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./n2.movecs - output vectors = ./n2.movecs - use symmetry = T - symmetry adapt = T - lock orbitals = T - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - n cc-pvdz 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - - Forming initial guess at 12.3s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b3u - 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 12.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-08 - Maximum no. of iterations : 20 - Final Fock-matrix accuracy: 1.000E-10 - ---------------------------------------------- - - - #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - - - Integral file = /tmp/n2.aoints.00 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -108.9486050575 1.25D-01 5.89D-02 7.0 - 2 -108.9497738545 2.63D-03 9.71D-04 7.1 - 3 -108.9497743102 1.42D-06 7.06D-07 7.3 - 4 -108.9497743102 5.52D-10 2.57D-10 7.5 - movecs_lock 6 5 - movecs_lock 7 6 - movecs_lock 5 7 - movecs_lock 13 12 - movecs_lock 12 13 - movecs_lock 16 15 - movecs_lock 15 16 - - - Final RHF results - ------------------ - - Total SCF energy = -108.949774310214 - One-electron energy = -193.346120019669 - Two-electron energy = 61.230583876829 - Nuclear repulsion energy = 23.165761832626 - - Time for solution = 0.7s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b3u - 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - Final eigenvalues - ----------------- - - 1 - 1 -15.6932 - 2 -15.6902 - 3 -1.4553 - 4 -0.7811 - 5 -0.5991 - 6 -0.5991 - 7 -0.6243 - 8 0.1643 - 9 0.1643 - 10 0.5872 - 11 0.8282 - 12 0.8782 - 13 0.8782 - 14 0.9898 - 15 1.0462 - 16 1.0462 - 17 1.1118 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.569024D+01 Symmetry=b1u - MO Center= -2.1D-38, -4.4D-38, -1.0D-16, r^2= 3.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.708272 1 N s 15 -0.708272 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.455332D+00 Symmetry=ag - MO Center= -2.3D-34, -2.0D-34, 4.2D-17, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.334456 2 N s 2 0.334456 1 N s - 6 0.212667 1 N pz 20 -0.212667 2 N pz - 17 0.199633 2 N s 3 0.199633 1 N s - - Vector 4 Occ=2.000000D+00 E=-7.810706D-01 Symmetry=b1u - MO Center= -1.4D-20, -3.4D-20, 1.7D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.422637 2 N s 3 -0.422637 1 N s - 16 0.330757 2 N s 2 -0.330757 1 N s - 20 0.211673 2 N pz 6 0.211673 1 N pz - - Vector 5 Occ=2.000000D+00 E=-5.991417D-01 Symmetry=b3u - MO Center= 8.0D-34, -1.6D-34, 2.2D-17, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.424803 1 N px 18 0.424803 2 N px - 7 0.261678 1 N px 21 0.261678 2 N px - - Vector 6 Occ=2.000000D+00 E=-5.991417D-01 Symmetry=b2u - MO Center= 1.4D-38, 8.8D-37, -6.0D-18, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.424803 1 N py 19 0.424803 2 N py - 8 0.261678 1 N py 22 0.261678 2 N py - - Vector 7 Occ=2.000000D+00 E=-6.243031D-01 Symmetry=ag - MO Center= -7.9D-35, -1.6D-35, -8.4D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.454776 1 N pz 20 -0.454776 2 N pz - 17 -0.325938 2 N s 3 -0.325938 1 N s - 9 0.215854 1 N pz 23 -0.215854 2 N pz - - Vector 8 Occ=0.000000D+00 E= 1.643258D-01 Symmetry=b3g - MO Center= 1.1D-36, -1.6D-20, -1.3D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.659298 1 N py 22 -0.659298 2 N py - 19 -0.430296 2 N py 5 0.430296 1 N py - - Vector 9 Occ=0.000000D+00 E= 1.643258D-01 Symmetry=b2g - MO Center= -6.3D-21, -8.0D-37, -1.5D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.659298 1 N px 21 -0.659298 2 N px - 18 -0.430296 2 N px 4 0.430296 1 N px - - Vector 10 Occ=0.000000D+00 E= 5.872305D-01 Symmetry=b1u - MO Center= 4.2D-20, 1.1D-19, 2.0D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.681290 1 N s 17 -3.681290 2 N s - 23 2.530697 2 N pz 9 2.530697 1 N pz - 16 -0.171492 2 N s 2 0.171492 1 N s - - Vector 11 Occ=0.000000D+00 E= 8.281903D-01 Symmetry=ag - MO Center= 5.1D-32, 3.7D-32, 3.0D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.931169 2 N pz 9 -0.931169 1 N pz - 6 0.470205 1 N pz 20 -0.470205 2 N pz - 2 0.293593 1 N s 16 0.293593 2 N s - 1 0.153879 1 N s 15 0.153879 2 N s - - Vector 12 Occ=0.000000D+00 E= 8.781767D-01 Symmetry=b2u - MO Center= 1.2D-34, 2.0D-32, 8.9D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.649040 1 N py 19 0.649040 2 N py - 8 -0.620625 1 N py 22 -0.620625 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.781767D-01 Symmetry=b3u - MO Center= 1.9D-32, -3.1D-34, 1.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.649040 1 N px 18 0.649040 2 N px - 7 -0.620625 1 N px 21 -0.620625 2 N px - - Vector 14 Occ=0.000000D+00 E= 9.897850D-01 Symmetry=ag - MO Center= -3.2D-32, -3.0D-32, 3.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.041012 2 N s 2 1.041012 1 N s - 17 -0.936400 2 N s 3 -0.936400 1 N s - 15 0.428116 2 N s 1 0.428116 1 N s - 20 0.261075 2 N pz 6 -0.261075 1 N pz - 9 0.179120 1 N pz 23 -0.179120 2 N pz - - Vector 15 Occ=0.000000D+00 E= 1.046234D+00 Symmetry=b3g - MO Center= 4.1D-40, 3.0D-21, -1.6D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.143743 1 N py 22 -1.143743 2 N py - 5 -0.730958 1 N py 19 0.730958 2 N py - - Vector 16 Occ=0.000000D+00 E= 1.046234D+00 Symmetry=b2g - MO Center= 1.3D-19, 1.1D-36, -1.3D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.143743 1 N px 21 -1.143743 2 N px - 18 0.730958 2 N px 4 -0.730958 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.111767D+00 Symmetry=b1u - MO Center= -1.0D-17, -2.5D-17, -8.9D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.762980 1 N pz 20 0.762980 2 N pz - 9 -0.354223 1 N pz 23 -0.354223 2 N pz - 17 -0.336506 2 N s 3 0.336506 1 N s - 12 -0.224417 1 N d 0 26 0.224417 2 N d 0 - 16 0.186958 2 N s 2 -0.186958 1 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 31.325084422817 0.000000000000 0.000000000000 - 0.000000000000 31.325084422817 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 - 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 -0.000000 - - 2 2 0 0 -7.594995 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -7.594995 0.000000 0.000000 - 2 0 1 1 -0.000000 0.000000 0.000000 - 2 0 0 2 -8.682060 0.000000 15.659108 - - - Parallel integral file used 16 records with 0 large values - - NWChem MP2 Semi-direct Energy/Gradient Module - --------------------------------------------- - - - Basis functions = 28 - Molecular orbitals = 28 - Frozen core = 2 - Frozen virtuals = 0 - Active alpha occupied = 5 - Active beta occupied = 5 - Active alpha virtual = 21 - Active beta virtual = 21 - Use MO symmetry = T - Use skeleton AO sym = T - - AO/Fock/Back tols = 1.0D-11 1.0D-11 1.0D-11 - - GA uses MA = F GA memory limited = T - - Available: local mem= 13104996 global mem= 104854656 local disk=********** - 1 passes of 5: 1790170 2977 6699. - - Semi-direct pass number 1 of 1 for RHF alpha+beta at 13.6s -Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 166.4 Mb/s - Done moints_semi at 13.7s - Done maket at 13.8s - Done pijab at 13.8s - Done wijab at 13.8s - Done lai at 13.8s - Done nonsep at 14.1s - Done multipass loop at 14.1s - - - ------------------------------------------- - SCF energy -108.949774310214 - Correlation energy -0.312920750050 - Singlet pairs -0.187212555808 - Triplet pairs -0.125708194242 - Total MP2 energy -109.262695060264 - ------------------------------------------- - - NWChem CPHF Module - ------------------ - - - scftype = RHF - nclosed = 7 - nopen = 0 - variables = 147 - tolerance = 1.0D-06 - max. iter = 100 - - - #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - - - Integral file = /tmp/n2.aoints.00 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - ----- linear solve (tol: 1.0E-06 prod-acc: 1.1E-11) ----- - - iter nbas rnorm rnorm-scal ratio time - ---- ---- ----------- ----------- --------- ------- - 1 1 2.7921E-02 2.0930E-01 0.0000 8.7 - 2 2 4.6131E-03 3.4581E-02 0.1652 8.7 - 3 3 7.3473E-04 5.5078E-03 0.1593 8.8 - 4 4 8.0096E-05 6.0042E-04 0.1090 8.8 - 5 5 6.9700E-06 5.2249E-05 0.0870 8.8 - 6 6 4.1678E-07 3.1243E-06 0.0598 8.9 - 7 7 3.0716E-08 2.3026E-07 0.0737 8.9 - - CPHF converged to 2.3D-07 in 7 iters - - - Parallel integral file used 16 records with 0 large values - - Dipole Moments (a.u.) - -------------- - Nuclear SCF SCF+MP2 - ----------- ----------- ----------- - X 0.000000 0.000000 0.000000 - Y 0.000000 0.000000 0.000000 - Z -0.000000 -0.000000 -0.000000 - - - MP2 RHF natural orbital occupation numbers - - - 1 - 1 2.0000 - 2 2.0000 - 3 1.9865 - 4 1.9722 - 5 1.9636 - 6 1.9283 - 7 1.9283 - 8 0.0668 - 9 0.0668 - 10 0.0250 - 11 0.0109 - 12 0.0075 - 13 0.0065 - 14 0.0065 - 15 0.0064 - 16 0.0047 - 17 0.0047 - 18 0.0026 - 19 0.0026 - 20 0.0017 - 21 0.0017 - 22 0.0015 - 23 0.0015 - 24 0.0014 - 25 0.0009 - 26 0.0005 - 27 0.0005 - 28 0.0001 - - MP2 natural orbitals output to ./n2.mp2nos - - Using symmetry - - - mp2 ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 n 0.000000 0.000000 -1.057595 0.000000 0.000000 0.026069 - 2 n 0.000000 0.000000 1.057595 0.000000 0.000000 -0.026069 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.10 | - ---------------------------------------- - | WALL | 0.00 | 0.11 | - ---------------------------------------- - ----------------------- - Performance information - ----------------------- - - Timer overhead = 1.01D-04 seconds/call - - Nr. of calls CPU time (s) Wall time (s) - ------------------------- --------------------- --------------------- - Name Min Avg Max Min Avg Max Min Avg Max - mp2: moints 1 1 1 0.15 0.16 0.16 0.16 0.16 0.16 - mp2: maket 1 1 1 1.56E-02 1.71E-02 1.85E-02 1.73E-02 1.77E-02 1.82E-02 - mp2: pijab 1 1 1 9.76E-04 1.34E-03 1.95E-03 1.41E-03 1.49E-03 1.72E-03 - mp2: wijab 1 1 1 1.95E-03 2.01E-03 2.93E-03 1.91E-03 1.95E-03 2.02E-03 - mp2: lai 1 1 1 2.93E-03 3.90E-03 4.88E-03 3.83E-03 3.96E-03 4.54E-03 - mp2: backt 1 1 1 9.76E-03 1.22E-02 1.27E-02 1.26E-02 1.27E-02 1.28E-02 - mp2: nonsep 1 1 1 8.49E-02 0.14 0.24 8.49E-02 0.14 0.24 - mp2: laifock 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 - mp2: cphf 1 1 1 0.48 0.70 0.72 0.73 0.73 0.73 - mp2: wijfock 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 - mp2: sep 1 1 1 0.17 0.20 0.20 0.20 0.20 0.20 - mp2: total 1 1 1 1.8 2.2 2.2 2.2 2.2 2.2 - - The average no. of pstat calls per process was 1.20D+01 with a timing overhead of 1.21D-03s - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -109.26269506 -5.4D-02 0.02607 0.02607 0.06509 0.11273 16.7 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.11931 -0.02607 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 28 - atoms = 2 - closed shells = 7 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./n2.movecs - output vectors = ./n2.movecs - use symmetry = T - symmetry adapt = T - lock orbitals = T - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - n cc-pvdz 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - - Forming initial guess at 17.8s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b3u - 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 17.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-08 - Maximum no. of iterations : 20 - Final Fock-matrix accuracy: 1.000E-10 - ---------------------------------------------- - - - #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - - - Integral file = /tmp/n2.aoints.00 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -108.9479913046 2.02D-02 9.66D-03 10.7 - 2 -108.9480218536 4.00D-04 1.73D-04 10.8 - 3 -108.9480218623 2.56D-08 1.21D-08 11.0 - 4 -108.9480218623 7.51D-10 4.86D-10 11.1 - movecs_lock 6 5 - movecs_lock 7 6 - movecs_lock 5 7 - - - Final RHF results - ------------------ - - Total SCF energy = -108.948021862257 - One-electron energy = -193.092785050861 - Two-electron energy = 61.108138197264 - Nuclear repulsion energy = 23.036624991341 - - Time for solution = 0.6s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b3u - 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - Final eigenvalues - ----------------- - - 1 - 1 -15.6952 - 2 -15.6923 - 3 -1.4508 - 4 -0.7831 - 5 -0.5966 - 6 -0.5966 - 7 -0.6237 - 8 0.1611 - 9 0.1611 - 10 0.5849 - 11 0.8306 - 12 0.8798 - 13 0.8798 - 14 0.9891 - 15 1.0449 - 16 1.0449 - 17 1.1026 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.569230D+01 Symmetry=b1u - MO Center= 7.3D-24, 1.9D-23, -6.5D-18, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 -0.708240 1 N s 15 0.708240 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.450766D+00 Symmetry=ag - MO Center= -1.9D-34, -1.7D-34, -3.7D-18, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.334549 2 N s 2 0.334549 1 N s - 6 0.211160 1 N pz 20 -0.211160 2 N pz - 3 0.201270 1 N s 17 0.201270 2 N s - - Vector 4 Occ=2.000000D+00 E=-7.830717D-01 Symmetry=b1u - MO Center= -6.8D-36, -1.4D-35, 6.0D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.422838 1 N s 17 -0.422838 2 N s - 16 -0.331704 2 N s 2 0.331704 1 N s - 6 -0.210417 1 N pz 20 -0.210417 2 N pz - - Vector 5 Occ=2.000000D+00 E=-5.965902D-01 Symmetry=b3u - MO Center= 1.6D-33, -1.6D-34, 3.3D-17, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.424347 1 N px 18 0.424347 2 N px - 7 0.263030 1 N px 21 0.263030 2 N px - - Vector 6 Occ=2.000000D+00 E=-5.965902D-01 Symmetry=b2u - MO Center= -1.8D-37, 3.4D-35, 4.3D-17, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.424347 1 N py 19 0.424347 2 N py - 8 0.263030 1 N py 22 0.263030 2 N py - - Vector 7 Occ=2.000000D+00 E=-6.237234D-01 Symmetry=ag - MO Center= 1.3D-34, 9.6D-35, 7.1D-18, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.454925 1 N pz 20 -0.454925 2 N pz - 17 -0.324526 2 N s 3 -0.324526 1 N s - 9 0.216606 1 N pz 23 -0.216606 2 N pz - - Vector 8 Occ=0.000000D+00 E= 1.610976D-01 Symmetry=b3g - MO Center= 8.4D-37, -1.2D-20, -8.0D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.654262 1 N py 22 -0.654262 2 N py - 19 -0.430992 2 N py 5 0.430992 1 N py - - Vector 9 Occ=0.000000D+00 E= 1.610976D-01 Symmetry=b2g - MO Center= -5.3D-21, -6.8D-37, -5.4D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.654262 1 N px 21 -0.654262 2 N px - 18 -0.430992 2 N px 4 0.430992 1 N px - - Vector 10 Occ=0.000000D+00 E= 5.848698D-01 Symmetry=b1u - MO Center= -4.4D-27, -1.1D-26, -2.0D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.607304 1 N s 17 -3.607304 2 N s - 9 2.500471 1 N pz 23 2.500471 2 N pz - 16 -0.172373 2 N s 2 0.172373 1 N s - - Vector 11 Occ=0.000000D+00 E= 8.305678D-01 Symmetry=ag - MO Center= 5.1D-32, 3.8D-32, 1.8D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.927069 2 N pz 9 -0.927069 1 N pz - 6 0.473207 1 N pz 20 -0.473207 2 N pz - 2 0.290830 1 N s 16 0.290830 2 N s - 1 0.152578 1 N s 15 0.152578 2 N s - - Vector 12 Occ=0.000000D+00 E= 8.798354D-01 Symmetry=b2u - MO Center= 3.2D-37, 1.4D-32, 4.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.650960 1 N py 19 0.650960 2 N py - 8 -0.620836 1 N py 22 -0.620836 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.798354D-01 Symmetry=b3u - MO Center= 1.7D-32, 5.4D-38, -9.0D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.650960 1 N px 18 0.650960 2 N px - 7 -0.620836 1 N px 21 -0.620836 2 N px - - Vector 14 Occ=0.000000D+00 E= 9.891167D-01 Symmetry=ag - MO Center= 2.0D-34, -8.8D-35, 8.3D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.041844 1 N s 16 1.041844 2 N s - 17 -0.937224 2 N s 3 -0.937224 1 N s - 1 0.428462 1 N s 15 0.428462 2 N s - 20 0.258550 2 N pz 6 -0.258550 1 N pz - 9 0.178078 1 N pz 23 -0.178078 2 N pz - - Vector 15 Occ=0.000000D+00 E= 1.044902D+00 Symmetry=b3g - MO Center= 2.2D-40, -1.7D-25, -1.9D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.139888 1 N py 22 -1.139888 2 N py - 19 0.730449 2 N py 5 -0.730449 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.044902D+00 Symmetry=b2g - MO Center= 1.1D-19, 9.6D-37, -3.2D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.139888 1 N px 21 -1.139888 2 N px - 18 0.730449 2 N px 4 -0.730449 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.102565D+00 Symmetry=b1u - MO Center= -1.0D-17, -2.5D-17, -9.1D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.764671 1 N pz 20 0.764671 2 N pz - 9 -0.400191 1 N pz 23 -0.400191 2 N pz - 17 -0.254184 2 N s 3 0.254184 1 N s - 12 -0.222509 1 N d 0 26 0.222509 2 N d 0 - 16 0.176868 2 N s 2 -0.176868 1 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.00000000 - - moments of inertia (a.u.) - ------------------ - 31.677268012785 0.000000000000 0.000000000000 - 0.000000000000 31.677268012785 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 - 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - - 1 1 0 0 -0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 -0.000000 - - 2 2 0 0 -7.610821 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -7.610821 0.000000 0.000000 - 2 0 1 1 -0.000000 0.000000 0.000000 - 2 0 0 2 -8.686038 0.000000 15.835162 - - - Parallel integral file used 16 records with 0 large values - - NWChem MP2 Semi-direct Energy/Gradient Module - --------------------------------------------- - - - Basis functions = 28 - Molecular orbitals = 28 - Frozen core = 2 - Frozen virtuals = 0 - Active alpha occupied = 5 - Active beta occupied = 5 - Active alpha virtual = 21 - Active beta virtual = 21 - Use MO symmetry = T - Use skeleton AO sym = T - - AO/Fock/Back tols = 1.0D-11 1.0D-11 1.0D-11 - - GA uses MA = F GA memory limited = T - - Available: local mem= 13105124 global mem= 104856704 local disk=********** - 1 passes of 5: 289659 2777 4557. - - Semi-direct pass number 1 of 1 for RHF alpha+beta at 18.9s -Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 33.3 Mb/s - Done moints_semi at 19.0s - Done maket at 19.1s - Done multipass loop at 19.1s - - - ------------------------------------------- - SCF energy -108.948021862257 - Correlation energy -0.314888045283 - Singlet pairs -0.188276218182 - Triplet pairs -0.126611827102 - Total MP2 energy -109.262909907540 - ------------------------------------------- - - ----------------------- - Performance information - ----------------------- - - Timer overhead = 1.01D-04 seconds/call - - Nr. of calls CPU time (s) Wall time (s) - ------------------------- --------------------- --------------------- - Name Min Avg Max Min Avg Max Min Avg Max - mp2: moints 1 1 1 0.15 0.16 0.16 0.16 0.16 0.16 - mp2: maket 1 1 1 1.07E-02 1.33E-02 1.46E-02 1.40E-02 1.42E-02 1.43E-02 - mp2: total 1 1 1 0.37 0.47 0.49 0.49 0.49 0.49 - - The average no. of pstat calls per process was 3.00D+00 with a timing overhead of 3.02D-04s - - Line search: - step= 1.00 grad=-3.1D-04 hess= 9.4D-05 energy= -109.262910 mode=downhill - new step= 1.64 predicted energy= -109.262948 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 n 7.0000 0.00000000 0.00000000 -0.56479967 - 2 n 7.0000 0.00000000 0.00000000 0.56479967 - - Atomic Mass - ----------- - - n 14.003070 - - - Effective nuclear repulsion energy (a.u.) 22.9547632016 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Symmetry information @@ -2265,7 +1338,7 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 33.3 Mb/s b3u 3 - Forming initial guess at 22.4s + Forming initial guess at 11.3s Loading old vectors from job with title : @@ -2285,11 +1358,11 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 33.3 Mb/s 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u - Starting SCF solution at 22.5s + Starting SCF solution at 11.4s @@ -2305,9 +1378,9 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 33.3 Mb/s #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -2316,31 +1389,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9467815434 1.29D-02 6.12D-03 12.9 - 2 -108.9467939303 2.27D-05 1.15D-05 13.0 - 3 -108.9467939304 9.78D-11 4.88D-11 13.3 - movecs_lock 6 5 - movecs_lock 7 6 + 1 -108.9486050575 1.25D-01 5.89D-02 4.3 + 2 -108.9497738545 2.63D-03 9.71D-04 4.3 + 3 -108.9497743102 1.42D-06 7.06D-07 4.4 + 4 -108.9497743102 5.52D-10 2.57D-10 4.4 + movecs_lock 7 5 movecs_lock 5 7 movecs_lock 9 8 movecs_lock 8 9 movecs_lock 13 12 movecs_lock 12 13 + movecs_lock 16 15 + movecs_lock 15 16 movecs_lock 22 21 movecs_lock 21 22 - movecs_lock 27 26 - movecs_lock 26 27 Final RHF results ------------------ - Total SCF energy = -108.946793930380 - One-electron energy = -192.931970808336 - Two-electron energy = 61.030413676316 - Nuclear repulsion energy = 22.954763201640 + Total SCF energy = -108.949774310215 + One-electron energy = -193.346120019658 + Two-electron energy = 61.230583876824 + Nuclear repulsion energy = 23.165761832620 - Time for solution = 0.6s + Time for solution = 0.4s @@ -2356,7 +1429,925 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g + 16 b2g 17 b1u + + Final eigenvalues + ----------------- + + 1 + 1 -15.6932 + 2 -15.6902 + 3 -1.4553 + 4 -0.7811 + 5 -0.5991 + 6 -0.5991 + 7 -0.6243 + 8 0.1643 + 9 0.1643 + 10 0.5872 + 11 0.8282 + 12 0.8782 + 13 0.8782 + 14 0.9898 + 15 1.0462 + 16 1.0462 + 17 1.1118 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.569024D+01 Symmetry=b1u + MO Center= 8.7D-21, 7.3D-21, 1.1D-15, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.708272 2 N s 1 -0.708272 1 N s + + Vector 3 Occ=2.000000D+00 E=-1.455332D+00 Symmetry=ag + MO Center= -3.2D-20, -1.4D-19, 4.1D-17, r^2= 4.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.334456 1 N s 16 0.334456 2 N s + 6 0.212667 1 N pz 20 -0.212667 2 N pz + 17 0.199633 2 N s 3 0.199633 1 N s + + Vector 4 Occ=2.000000D+00 E=-7.810706D-01 Symmetry=b1u + MO Center= -1.5D-35, 2.6D-35, -3.6D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.422637 1 N s 17 -0.422637 2 N s + 2 0.330757 1 N s 16 -0.330757 2 N s + 20 -0.211673 2 N pz 6 -0.211673 1 N pz + + Vector 5 Occ=2.000000D+00 E=-5.991417D-01 Symmetry=b3u + MO Center= 2.7D-19, 6.1D-30, -3.7D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.424803 1 N px 18 0.424803 2 N px + 7 0.261678 1 N px 21 0.261678 2 N px + + Vector 6 Occ=2.000000D+00 E=-5.991417D-01 Symmetry=b2u + MO Center= -8.6D-31, 1.8D-18, 6.0D-18, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.424803 1 N py 19 0.424803 2 N py + 8 0.261678 1 N py 22 0.261678 2 N py + + Vector 7 Occ=2.000000D+00 E=-6.243031D-01 Symmetry=ag + MO Center= -2.4D-19, -9.8D-19, -2.3D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.454776 2 N pz 6 -0.454776 1 N pz + 3 0.325938 1 N s 17 0.325938 2 N s + 9 -0.215854 1 N pz 23 0.215854 2 N pz + + Vector 8 Occ=0.000000D+00 E= 1.643258D-01 Symmetry=b3g + MO Center= 1.4D-32, 2.5D-19, 1.7D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.659298 1 N py 22 0.659298 2 N py + 19 0.430296 2 N py 5 -0.430296 1 N py + + Vector 9 Occ=0.000000D+00 E= 1.643258D-01 Symmetry=b2g + MO Center= 5.2D-19, 1.5D-32, 2.9D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.659298 1 N px 21 0.659298 2 N px + 18 0.430296 2 N px 4 -0.430296 1 N px + + Vector 10 Occ=0.000000D+00 E= 5.872305D-01 Symmetry=b1u + MO Center= -1.8D-20, -3.3D-20, 5.9D-16, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.681290 1 N s 17 -3.681290 2 N s + 9 2.530697 1 N pz 23 2.530697 2 N pz + 16 -0.171492 2 N s 2 0.171492 1 N s + + Vector 11 Occ=0.000000D+00 E= 8.281903D-01 Symmetry=ag + MO Center= 3.2D-20, -6.2D-19, -1.0D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.931169 1 N pz 23 0.931169 2 N pz + 6 0.470205 1 N pz 20 -0.470205 2 N pz + 2 0.293593 1 N s 16 0.293593 2 N s + 1 0.153879 1 N s 15 0.153879 2 N s + + Vector 12 Occ=0.000000D+00 E= 8.781767D-01 Symmetry=b3u + MO Center= 2.5D-18, 2.3D-32, -6.6D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.649040 1 N px 18 0.649040 2 N px + 7 -0.620625 1 N px 21 -0.620625 2 N px + + Vector 13 Occ=0.000000D+00 E= 8.781767D-01 Symmetry=b2u + MO Center= -2.7D-30, -8.0D-19, -2.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.649040 1 N py 19 0.649040 2 N py + 8 -0.620625 1 N py 22 -0.620625 2 N py + + Vector 14 Occ=0.000000D+00 E= 9.897850D-01 Symmetry=ag + MO Center= -3.1D-18, 1.0D-18, 3.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.041012 2 N s 2 1.041012 1 N s + 17 -0.936400 2 N s 3 -0.936400 1 N s + 15 0.428116 2 N s 1 0.428116 1 N s + 20 0.261075 2 N pz 6 -0.261075 1 N pz + 9 0.179120 1 N pz 23 -0.179120 2 N pz + + Vector 15 Occ=0.000000D+00 E= 1.046234D+00 Symmetry=b3g + MO Center= 1.2D-38, 2.9D-22, 3.4D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.143743 1 N py 22 1.143743 2 N py + 19 -0.730958 2 N py 5 0.730958 1 N py + + Vector 16 Occ=0.000000D+00 E= 1.046234D+00 Symmetry=b2g + MO Center= 4.8D-23, 7.2D-39, -1.9D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.143743 1 N px 21 1.143743 2 N px + 18 -0.730958 2 N px 4 0.730958 1 N px + + Vector 17 Occ=0.000000D+00 E= 1.111767D+00 Symmetry=b1u + MO Center= 1.1D-18, -1.5D-17, -2.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.762980 1 N pz 20 0.762980 2 N pz + 9 -0.354223 1 N pz 23 -0.354223 2 N pz + 17 -0.336506 2 N s 3 0.336506 1 N s + 12 -0.224417 1 N d 0 26 0.224417 2 N d 0 + 16 0.186958 2 N s 2 -0.186958 1 N s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 31.325084422833 0.000000000000 0.000000000000 + 0.000000000000 31.325084422833 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 + 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 14.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -7.594995 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -7.594995 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -8.682060 0.000000 15.659108 + + + Parallel integral file used 8 records with 0 large values + + NWChem MP2 Semi-direct Energy/Gradient Module + --------------------------------------------- + + + Basis functions = 28 + Molecular orbitals = 28 + Frozen core = 2 + Frozen virtuals = 0 + Active alpha occupied = 5 + Active beta occupied = 5 + Active alpha virtual = 21 + Active beta virtual = 21 + Use MO symmetry = T + Use skeleton AO sym = T + + AO/Fock/Back tols = 1.0D-11 1.0D-11 1.0D-11 + + GA uses MA = F GA memory limited = T + + Available: local mem= 183498596 global mem= 419425440 local disk= 17329160192. + 1 passes of 5: 1790178 3277 9841. + + Semi-direct pass number 1 of 1 for RHF alpha+beta at 12.2s +Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 133.1 Mb/s + Done moints_semi at 12.4s + Done maket at 12.5s + Done pijab at 12.5s + Done wijab at 12.5s + Done lai at 12.5s + Done nonsep at 12.9s + Done multipass loop at 12.9s + + + ------------------------------------------- + SCF energy -108.949774310215 + Correlation energy -0.312920750050 + Singlet pairs -0.187212555808 + Triplet pairs -0.125708194242 + Total MP2 energy -109.262695060265 + ------------------------------------------- + + NWChem CPHF Module + ------------------ + + + scftype = RHF + nclosed = 7 + nopen = 0 + variables = 147 + tolerance = 1.0D-06 + max. iter = 100 + + + #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /scratch/n2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 251200 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + ----- linear solve (tol: 1.0E-06 prod-acc: 1.1E-11) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 2.7921E-02 2.0930E-01 0.0000 5.7 + 2 2 4.6131E-03 3.4581E-02 0.1652 5.8 + 3 3 7.3473E-04 5.5078E-03 0.1593 5.8 + 4 4 8.0096E-05 6.0042E-04 0.1090 5.8 + 5 5 6.9700E-06 5.2249E-05 0.0870 5.8 + 6 6 4.1678E-07 3.1243E-06 0.0598 5.8 + 7 7 3.0716E-08 2.3026E-07 0.0737 5.8 + + CPHF converged to 2.3D-07 in 7 iters + + + Parallel integral file used 8 records with 0 large values + + Dipole Moments (a.u.) + -------------- + Nuclear SCF SCF+MP2 + ----------- ----------- ----------- + X 0.000000 -0.000000 -0.000000 + Y 0.000000 -0.000000 -0.000000 + Z 0.000000 0.000000 -0.000000 + + + MP2 RHF natural orbital occupation numbers + + + 1 + 1 2.0000 + 2 2.0000 + 3 1.9865 + 4 1.9722 + 5 1.9636 + 6 1.9283 + 7 1.9283 + 8 0.0668 + 9 0.0668 + 10 0.0250 + 11 0.0109 + 12 0.0075 + 13 0.0065 + 14 0.0065 + 15 0.0064 + 16 0.0047 + 17 0.0047 + 18 0.0026 + 19 0.0026 + 20 0.0017 + 21 0.0017 + 22 0.0015 + 23 0.0015 + 24 0.0014 + 25 0.0009 + 26 0.0005 + 27 0.0005 + 28 0.0001 + + MP2 natural orbitals output to ./n2.mp2nos + + Using symmetry + + + mp2 ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 n 0.000000 0.000000 -1.057595 0.000000 0.000000 0.026069 + 2 n 0.000000 0.000000 1.057595 0.000000 0.000000 -0.026069 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.15 | + ---------------------------------------- + | WALL | 0.01 | 0.15 | + ---------------------------------------- + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.66D-06 seconds/call + + Nr. of calls CPU time (s) Wall time (s) + ------------------------- --------------------- --------------------- + Name Min Avg Max Min Avg Max Min Avg Max + mp2: moints 1 1 1 0.20 0.20 0.20 0.20 0.20 0.20 + mp2: maket 1 1 1 7.81E-03 1.05E-02 1.17E-02 1.19E-02 1.20E-02 1.21E-02 + mp2: pijab 1 1 1 9.76E-04 1.10E-03 1.95E-03 1.03E-03 1.10E-03 1.55E-03 + mp2: wijab 1 1 1 9.76E-04 1.71E-03 1.95E-03 1.53E-03 1.53E-03 1.53E-03 + mp2: lai 1 1 1 3.90E-03 4.51E-03 4.88E-03 4.49E-03 4.57E-03 4.59E-03 + mp2: backt 1 1 1 1.76E-02 1.76E-02 1.76E-02 1.74E-02 1.74E-02 1.74E-02 + mp2: nonsep 1 1 1 0.18 0.26 0.34 0.18 0.26 0.34 + mp2: laifock 1 1 1 0.11 0.11 0.11 0.11 0.11 0.11 + mp2: cphf 1 1 1 0.35 0.66 0.71 0.72 0.72 0.72 + mp2: wijfock 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 + mp2: sep 1 1 1 0.20 0.22 0.22 0.22 0.22 0.22 + mp2: total 1 1 1 1.7 2.2 2.3 2.3 2.3 2.3 + + The average no. of pstat calls per process was 1.20D+01 with a timing overhead of 1.99D-05s + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -109.26269506 -5.4D-02 0.02607 0.02607 0.06509 0.11273 14.4 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.11931 -0.02607 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 28 + atoms = 2 + closed shells = 7 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./n2.movecs + output vectors = ./n2.movecs + use symmetry = T + symmetry adapt = T + lock orbitals = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + n cc-pvdz 6 14 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 1 + b1g 1 + b1u 7 + b2g 3 + b2u 3 + b3g 3 + b3u 3 + + + Forming initial guess at 16.5s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b3g 9 b2g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b3g + 16 b2g 17 b1u + + + Starting SCF solution at 16.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-08 + Maximum no. of iterations : 20 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /scratch/n2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 251200 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -108.9479913046 2.02D-02 9.66D-03 6.5 + 2 -108.9480218536 4.00D-04 1.73D-04 6.5 + 3 -108.9480218623 2.56D-08 1.21D-08 6.6 + 4 -108.9480218623 7.51D-10 4.86D-10 6.6 + movecs_lock 6 5 + movecs_lock 7 6 + movecs_lock 5 7 + movecs_lock 27 26 + movecs_lock 26 27 + + + Final RHF results + ------------------ + + Total SCF energy = -108.948021862257 + One-electron energy = -193.092785050858 + Two-electron energy = 61.108138197262 + Nuclear repulsion energy = 23.036624991339 + + Time for solution = 0.4s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b3g 9 b2g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b3g + 16 b2g 17 b1u + + Final eigenvalues + ----------------- + + 1 + 1 -15.6952 + 2 -15.6923 + 3 -1.4508 + 4 -0.7831 + 5 -0.5966 + 6 -0.5966 + 7 -0.6237 + 8 0.1611 + 9 0.1611 + 10 0.5849 + 11 0.8306 + 12 0.8798 + 13 0.8798 + 14 0.9891 + 15 1.0449 + 16 1.0449 + 17 1.1026 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.569230D+01 Symmetry=b1u + MO Center= 8.8D-21, 7.4D-21, 8.2D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.708240 2 N s 1 -0.708240 1 N s + + Vector 3 Occ=2.000000D+00 E=-1.450766D+00 Symmetry=ag + MO Center= 7.7D-36, 3.4D-36, -5.6D-18, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.334549 1 N s 16 0.334549 2 N s + 6 0.211160 1 N pz 20 -0.211160 2 N pz + 17 0.201270 2 N s 3 0.201270 1 N s + + Vector 4 Occ=2.000000D+00 E=-7.830717D-01 Symmetry=b1u + MO Center= 4.3D-21, 1.0D-20, -1.4D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.422838 1 N s 17 -0.422838 2 N s + 16 -0.331704 2 N s 2 0.331704 1 N s + 6 -0.210417 1 N pz 20 -0.210417 2 N pz + + Vector 5 Occ=2.000000D+00 E=-5.965902D-01 Symmetry=b3u + MO Center= 2.4D-19, 6.1D-30, 8.6D-18, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.424347 1 N px 18 0.424347 2 N px + 7 0.263030 1 N px 21 0.263030 2 N px + + Vector 6 Occ=2.000000D+00 E=-5.965902D-01 Symmetry=b2u + MO Center= -7.3D-31, 1.6D-18, -1.6D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.424347 1 N py 19 0.424347 2 N py + 8 0.263030 1 N py 22 0.263030 2 N py + + Vector 7 Occ=2.000000D+00 E=-6.237234D-01 Symmetry=ag + MO Center= -2.4D-19, -9.7D-19, 1.3D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.454925 2 N pz 6 -0.454925 1 N pz + 3 0.324526 1 N s 17 0.324526 2 N s + 9 -0.216606 1 N pz 23 0.216606 2 N pz + + Vector 8 Occ=0.000000D+00 E= 1.610976D-01 Symmetry=b3g + MO Center= 1.4D-32, 2.1D-19, 1.3D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.654262 1 N py 22 0.654262 2 N py + 19 0.430992 2 N py 5 -0.430992 1 N py + + Vector 9 Occ=0.000000D+00 E= 1.610976D-01 Symmetry=b2g + MO Center= 5.1D-19, 1.5D-32, 2.5D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.654262 1 N px 21 0.654262 2 N px + 18 0.430992 2 N px 4 -0.430992 1 N px + + Vector 10 Occ=0.000000D+00 E= 5.848698D-01 Symmetry=b1u + MO Center= -5.3D-21, -1.4D-20, 4.6D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.607304 1 N s 17 -3.607304 2 N s + 9 2.500471 1 N pz 23 2.500471 2 N pz + 16 -0.172373 2 N s 2 0.172373 1 N s + + Vector 11 Occ=0.000000D+00 E= 8.305678D-01 Symmetry=ag + MO Center= 5.3D-20, -6.4D-19, -4.6D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.927069 1 N pz 23 -0.927069 2 N pz + 20 0.473207 2 N pz 6 -0.473207 1 N pz + 16 -0.290830 2 N s 2 -0.290830 1 N s + 15 -0.152578 2 N s 1 -0.152578 1 N s + + Vector 12 Occ=0.000000D+00 E= 8.798354D-01 Symmetry=b3u + MO Center= 2.5D-18, 5.4D-32, 1.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.650960 1 N px 18 0.650960 2 N px + 7 -0.620836 1 N px 21 -0.620836 2 N px + + Vector 13 Occ=0.000000D+00 E= 8.798354D-01 Symmetry=b2u + MO Center= -3.0D-30, -7.7D-19, -1.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.650960 1 N py 19 0.650960 2 N py + 8 -0.620836 1 N py 22 -0.620836 2 N py + + Vector 14 Occ=0.000000D+00 E= 9.891167D-01 Symmetry=ag + MO Center= -3.0D-18, 1.0D-18, -4.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041844 1 N s 16 1.041844 2 N s + 17 -0.937224 2 N s 3 -0.937224 1 N s + 15 0.428462 2 N s 1 0.428462 1 N s + 20 0.258550 2 N pz 6 -0.258550 1 N pz + 9 0.178078 1 N pz 23 -0.178078 2 N pz + + Vector 15 Occ=0.000000D+00 E= 1.044902D+00 Symmetry=b3g + MO Center= -2.7D-37, -2.4D-20, -1.8D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.139888 1 N py 22 1.139888 2 N py + 19 -0.730449 2 N py 5 0.730449 1 N py + + Vector 16 Occ=0.000000D+00 E= 1.044902D+00 Symmetry=b2g + MO Center= 4.4D-21, 6.1D-41, -4.1D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.139888 1 N px 21 1.139888 2 N px + 18 -0.730449 2 N px 4 0.730449 1 N px + + Vector 17 Occ=0.000000D+00 E= 1.102565D+00 Symmetry=b1u + MO Center= 1.1D-18, -1.5D-17, -3.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.764671 1 N pz 20 0.764671 2 N pz + 9 -0.400191 1 N pz 23 -0.400191 2 N pz + 17 -0.254184 2 N s 3 0.254184 1 N s + 12 -0.222509 1 N d 0 26 0.222509 2 N d 0 + 16 0.176868 2 N s 2 -0.176868 1 N s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 31.677268012790 0.000000000000 0.000000000000 + 0.000000000000 31.677268012790 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 + 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 14.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -7.610821 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -7.610821 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -8.686038 0.000000 15.835162 + + + Parallel integral file used 8 records with 0 large values + + NWChem MP2 Semi-direct Energy/Gradient Module + --------------------------------------------- + + + Basis functions = 28 + Molecular orbitals = 28 + Frozen core = 2 + Frozen virtuals = 0 + Active alpha occupied = 5 + Active beta occupied = 5 + Active alpha virtual = 21 + Active beta virtual = 21 + Use MO symmetry = T + Use skeleton AO sym = T + + AO/Fock/Back tols = 1.0D-11 1.0D-11 1.0D-11 + + GA uses MA = F GA memory limited = T + + Available: local mem= 183498724 global mem= 419428608 local disk= 17329160192. + 1 passes of 5: 289659 2877 6628. + + Semi-direct pass number 1 of 1 for RHF alpha+beta at 17.3s +Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 116.5 Mb/s + Done moints_semi at 17.5s + Done maket at 17.5s + Done multipass loop at 17.5s + + + ------------------------------------------- + SCF energy -108.948021862257 + Correlation energy -0.314888045283 + Singlet pairs -0.188276218182 + Triplet pairs -0.126611827102 + Total MP2 energy -109.262909907540 + ------------------------------------------- + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.56D-06 seconds/call + + Nr. of calls CPU time (s) Wall time (s) + ------------------------- --------------------- --------------------- + Name Min Avg Max Min Avg Max Min Avg Max + mp2: moints 1 1 1 0.20 0.20 0.20 0.20 0.20 0.20 + mp2: maket 1 1 1 5.86E-03 1.02E-02 1.27E-02 1.18E-02 1.18E-02 1.18E-02 + mp2: total 1 1 1 0.44 0.58 0.61 0.62 0.62 0.62 + + The average no. of pstat calls per process was 3.00D+00 with a timing overhead of 4.68D-06s + + Line search: + step= 1.00 grad=-3.1D-04 hess= 9.4D-05 energy= -109.262910 mode=downhill + new step= 1.64 predicted energy= -109.262948 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 n 7.0000 0.00000000 0.00000000 -0.56479967 + 2 n 7.0000 0.00000000 0.00000000 0.56479967 + + Atomic Mass + ----------- + + n 14.003070 + + + Effective nuclear repulsion energy (a.u.) 22.9547632021 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D2h + Group number 26 + Group order 8 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 28 + atoms = 2 + closed shells = 7 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./n2.movecs + output vectors = ./n2.movecs + use symmetry = T + symmetry adapt = T + lock orbitals = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + n cc-pvdz 6 14 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 1 + b1g 1 + b1u 7 + b2g 3 + b2u 3 + b3g 3 + b3u 3 + + + Forming initial guess at 21.7s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b3g 9 b2g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b3g + 16 b2g 17 b1u + + + Starting SCF solution at 21.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-08 + Maximum no. of iterations : 20 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /scratch/n2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 251200 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -108.9467815434 1.29D-02 6.12D-03 7.5 + 2 -108.9467939303 2.27D-05 1.15D-05 7.5 + 3 -108.9467939304 9.78D-11 4.88D-11 7.6 + movecs_lock 6 5 + movecs_lock 7 6 + movecs_lock 5 7 + movecs_lock 9 8 + movecs_lock 8 9 + movecs_lock 16 15 + movecs_lock 15 16 + movecs_lock 22 21 + movecs_lock 21 22 + movecs_lock 27 26 + movecs_lock 26 27 + + + Final RHF results + ------------------ + + Total SCF energy = -108.946793930388 + One-electron energy = -192.931970809272 + Two-electron energy = 61.030413676768 + Nuclear repulsion energy = 22.954763202116 + + Time for solution = 0.4s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b3g 9 b2g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u Final eigenvalues @@ -2385,21 +2376,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569362D+01 Symmetry=b1u - MO Center= 1.2D-23, 3.2D-23, -4.8D-17, r^2= 3.4D-01 + MO Center= 8.8D-21, 7.4D-21, 1.2D-16, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.708220 1 N s 15 0.708220 2 N s + 15 0.708220 2 N s 1 -0.708220 1 N s Vector 3 Occ=2.000000D+00 E=-1.447855D+00 Symmetry=ag - MO Center= 5.6D-38, -1.3D-38, 4.3D-17, r^2= 4.6D-01 + MO Center= -1.0D-21, -4.6D-21, -4.7D-18, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.334606 2 N s 2 0.334606 1 N s + 2 0.334606 1 N s 16 0.334606 2 N s 6 0.210194 1 N pz 20 -0.210194 2 N pz - 3 0.202321 1 N s 17 0.202321 2 N s + 17 0.202321 2 N s 3 0.202321 1 N s Vector 4 Occ=2.000000D+00 E=-7.843469D-01 Symmetry=b1u - MO Center= 1.4D-21, 3.7D-21, 6.5D-17, r^2= 1.3D+00 + MO Center= 7.1D-21, 1.6D-20, -7.0D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422964 1 N s 17 -0.422964 2 N s @@ -2407,74 +2398,74 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.209611 1 N pz 20 -0.209611 2 N pz Vector 5 Occ=2.000000D+00 E=-5.949727D-01 Symmetry=b3u - MO Center= 2.4D-37, -6.0D-40, -4.3D-18, r^2= 9.3D-01 + MO Center= 9.5D-22, -1.1D-34, -8.6D-18, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.424060 1 N px 18 0.424060 2 N px 7 0.263888 1 N px 21 0.263888 2 N px Vector 6 Occ=2.000000D+00 E=-5.949727D-01 Symmetry=b2u - MO Center= -2.9D-37, 5.6D-35, -1.0D-17, r^2= 9.3D-01 + MO Center= -6.5D-31, 1.6D-18, -1.3D-18, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.424060 1 N py 19 0.424060 2 N py 8 0.263888 1 N py 22 0.263888 2 N py Vector 7 Occ=2.000000D+00 E=-6.233474D-01 Symmetry=ag - MO Center= 2.1D-34, 1.6D-34, -9.6D-19, r^2= 1.3D+00 + MO Center= 7.9D-22, -1.0D-18, 5.4D-18, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.455019 1 N pz 20 -0.455019 2 N pz 17 -0.323612 2 N s 3 -0.323612 1 N s - 9 0.217089 1 N pz 23 -0.217089 2 N pz + 23 -0.217089 2 N pz 9 0.217089 1 N pz Vector 8 Occ=0.000000D+00 E= 1.590464D-01 Symmetry=b3g - MO Center= 7.0D-37, -1.0D-20, 1.2D-17, r^2= 1.4D+00 + MO Center= 1.4D-32, 1.8D-19, 3.9D-19, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.651091 1 N py 22 -0.651091 2 N py - 19 -0.431427 2 N py 5 0.431427 1 N py + 8 -0.651091 1 N py 22 0.651091 2 N py + 19 0.431427 2 N py 5 -0.431427 1 N py Vector 9 Occ=0.000000D+00 E= 1.590464D-01 Symmetry=b2g - MO Center= -4.7D-21, -6.1D-37, -3.3D-17, r^2= 1.4D+00 + MO Center= 5.0D-19, 1.5D-32, 7.5D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.651091 1 N px 21 -0.651091 2 N px - 18 -0.431427 2 N px 4 0.431427 1 N px + 7 -0.651091 1 N px 21 0.651091 2 N px + 18 0.431427 2 N px 4 -0.431427 1 N px Vector 10 Occ=0.000000D+00 E= 5.833070D-01 Symmetry=b1u - MO Center= 2.7D-25, 6.3D-25, 6.6D-16, r^2= 3.1D+00 + MO Center= 7.5D-21, 9.6D-21, -9.3D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.560409 1 N s 17 -3.560409 2 N s 9 2.481039 1 N pz 23 2.481039 2 N pz - 16 -0.172951 2 N s 2 0.172951 1 N s + 2 0.172951 1 N s 16 -0.172951 2 N s Vector 11 Occ=0.000000D+00 E= 8.320944D-01 Symmetry=ag - MO Center= 5.1D-32, 3.8D-32, -5.7D-16, r^2= 2.2D+00 + MO Center= 1.6D-22, -6.4D-19, 3.7D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.924497 2 N pz 9 -0.924497 1 N pz 6 0.475146 1 N pz 20 -0.475146 2 N pz - 2 0.288960 1 N s 16 0.288960 2 N s - 1 0.151701 1 N s 15 0.151701 2 N s + 16 0.288960 2 N s 2 0.288960 1 N s + 15 0.151701 2 N s 1 0.151701 1 N s - Vector 12 Occ=0.000000D+00 E= 8.808796D-01 Symmetry=b2u - MO Center= 3.4D-42, 1.3D-32, 2.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.652177 1 N py 19 0.652177 2 N py - 8 -0.620971 1 N py 22 -0.620971 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.808796D-01 Symmetry=b3u - MO Center= 1.7D-32, 1.2D-37, -6.4D-18, r^2= 1.8D+00 + Vector 12 Occ=0.000000D+00 E= 8.808796D-01 Symmetry=b3u + MO Center= 2.5D-18, 7.5D-32, 1.2D-19, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.652177 1 N px 18 0.652177 2 N px 7 -0.620971 1 N px 21 -0.620971 2 N px + Vector 13 Occ=0.000000D+00 E= 8.808796D-01 Symmetry=b2u + MO Center= -3.1D-30, -7.4D-19, -1.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.652177 1 N py 19 0.652177 2 N py + 8 -0.620971 1 N py 22 -0.620971 2 N py + Vector 14 Occ=0.000000D+00 E= 9.886999D-01 Symmetry=ag - MO Center= -1.1D-34, 5.4D-35, 5.6D-16, r^2= 1.8D+00 + MO Center= -3.0D-18, 1.0D-18, 3.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.042401 1 N s 16 1.042401 2 N s @@ -2484,21 +2475,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.177321 2 N pz 9 0.177321 1 N pz Vector 15 Occ=0.000000D+00 E= 1.044064D+00 Symmetry=b3g - MO Center= 1.7D-37, -3.3D-20, 5.5D-17, r^2= 2.0D+00 + MO Center= -4.6D-37, -4.7D-20, 1.1D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.137441 1 N py 22 -1.137441 2 N py - 19 0.730121 2 N py 5 -0.730121 1 N py + 8 -1.137441 1 N py 22 1.137441 2 N py + 19 -0.730121 2 N py 5 0.730121 1 N py Vector 16 Occ=0.000000D+00 E= 1.044064D+00 Symmetry=b2g - MO Center= 9.4D-20, 8.6D-37, -3.5D-17, r^2= 2.0D+00 + MO Center= 2.8D-21, 4.3D-41, 2.0D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.137441 1 N px 21 -1.137441 2 N px - 18 0.730121 2 N px 4 -0.730121 1 N px + 7 -1.137441 1 N px 21 1.137441 2 N px + 18 -0.730121 2 N px 4 0.730121 1 N px Vector 17 Occ=0.000000D+00 E= 1.096750D+00 Symmetry=b1u - MO Center= -1.0D-17, -2.5D-17, -9.8D-16, r^2= 1.2D+00 + MO Center= 1.2D-18, -1.5D-17, -3.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.765650 1 N pz 20 0.765650 2 N pz @@ -2514,8 +2505,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 31.903607245151 0.000000000000 0.000000000000 - 0.000000000000 31.903607245151 0.000000000000 + 31.903607243828 0.000000000000 0.000000000000 + 0.000000000000 31.903607243828 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -2538,14 +2529,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 0 0 1 0.000000 0.000000 0.000000 2 2 0 0 -7.620878 0.000000 0.000000 - 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.000000 0.000000 0.000000 2 0 2 0 -7.620878 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -8.688475 0.000000 15.948306 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values NWChem MP2 Semi-direct Energy/Gradient Module --------------------------------------------- @@ -2566,25 +2557,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 GA uses MA = F GA memory limited = T - Available: local mem= 13104996 global mem= 104854656 local disk=********** - 1 passes of 5: 1790170 2977 6699. + Available: local mem= 183498596 global mem= 419425440 local disk= 17329160192. + 1 passes of 5: 1790178 3277 9841. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 23.5s -Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 83.2 Mb/s - Done moints_semi at 23.6s - Done maket at 23.7s - Done pijab at 23.7s - Done wijab at 23.7s - Done lai at 23.7s - Done nonsep at 24.0s - Done multipass loop at 24.0s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 22.6s +Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 183.0 Mb/s + Done moints_semi at 22.8s + Done maket at 22.8s + Done pijab at 22.8s + Done wijab at 22.8s + Done lai at 22.8s + Done nonsep at 23.2s + Done multipass loop at 23.2s ------------------------------------------- - SCF energy -108.946793930380 - Correlation energy -0.316157274080 - Singlet pairs -0.188961737500 - Triplet pairs -0.127195536580 + SCF energy -108.946793930388 + Correlation energy -0.316157274073 + Singlet pairs -0.188961737496 + Triplet pairs -0.127195536577 Total MP2 energy -109.262951204460 ------------------------------------------- @@ -2603,9 +2594,9 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 83.2 Mb/s #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -2616,25 +2607,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter nbas rnorm rnorm-scal ratio time ---- ---- ----------- ----------- --------- ------- - 1 1 2.8867E-02 2.1203E-01 0.0000 14.5 - 2 2 4.7483E-03 3.4876E-02 0.1645 14.6 - 3 3 7.5453E-04 5.5420E-03 0.1589 14.6 - 4 4 8.1798E-05 6.0080E-04 0.1084 14.6 - 5 5 6.9861E-06 5.1312E-05 0.0854 14.7 - 6 6 4.2887E-07 3.1500E-06 0.0614 14.7 - 7 7 3.3508E-08 2.4612E-07 0.0781 14.8 + 1 1 2.8867E-02 2.1203E-01 0.0000 8.9 + 2 2 4.7483E-03 3.4876E-02 0.1645 8.9 + 3 3 7.5453E-04 5.5420E-03 0.1589 8.9 + 4 4 8.1798E-05 6.0080E-04 0.1084 8.9 + 5 5 6.9861E-06 5.1312E-05 0.0854 9.0 + 6 6 4.2887E-07 3.1500E-06 0.0614 9.0 + 7 7 3.3508E-08 2.4612E-07 0.0781 9.0 CPHF converged to 2.5D-07 in 7 iters - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values Dipole Moments (a.u.) -------------- Nuclear SCF SCF+MP2 ----------- ----------- ----------- - X 0.000000 -0.000000 0.000000 - Y 0.000000 -0.000000 0.000000 + X 0.000000 -0.000000 -0.000000 + Y 0.000000 -0.000000 -0.000000 Z 0.000000 -0.000000 -0.000000 @@ -2681,43 +2672,43 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z 1 n 0.000000 0.000000 -1.067317 0.000000 0.000000 0.000637 - 2 n 0.000000 0.000000 1.067317 -0.000000 -0.000000 -0.000637 + 2 n 0.000000 0.000000 1.067317 0.000000 0.000000 -0.000637 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.15 | ---------------------------------------- - | WALL | 0.00 | 0.12 | + | WALL | 0.00 | 0.15 | ---------------------------------------- ----------------------- Performance information ----------------------- - Timer overhead = 1.01D-04 seconds/call + Timer overhead = 1.56D-06 seconds/call Nr. of calls CPU time (s) Wall time (s) ------------------------- --------------------- --------------------- Name Min Avg Max Min Avg Max Min Avg Max - mp2: moints 1 1 1 0.15 0.16 0.17 0.17 0.17 0.17 - mp2: maket 1 1 1 1.17E-02 1.37E-02 1.46E-02 1.38E-02 1.40E-02 1.44E-02 - mp2: pijab 1 1 1 9.76E-04 1.59E-03 1.95E-03 1.41E-03 1.47E-03 1.72E-03 - mp2: wijab 1 1 1 9.76E-04 1.95E-03 2.93E-03 1.92E-03 2.00E-03 2.02E-03 - mp2: lai 1 1 1 2.93E-03 3.84E-03 4.88E-03 3.63E-03 3.86E-03 4.44E-03 - mp2: backt 1 1 1 8.78E-03 1.22E-02 1.37E-02 1.28E-02 1.29E-02 1.31E-02 - mp2: nonsep 1 1 1 8.49E-02 0.14 0.24 8.46E-02 0.14 0.24 - mp2: laifock 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 - mp2: cphf 1 1 1 0.47 0.69 0.71 0.71 0.71 0.71 - mp2: wijfock 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 - mp2: sep 1 1 1 0.17 0.20 0.20 0.20 0.20 0.20 - mp2: total 1 1 1 1.8 2.1 2.2 2.2 2.2 2.2 + mp2: moints 1 1 1 0.20 0.20 0.20 0.20 0.20 0.20 + mp2: maket 1 1 1 8.78E-03 1.05E-02 1.17E-02 1.18E-02 1.20E-02 1.20E-02 + mp2: pijab 1 1 1 9.76E-04 9.76E-04 9.76E-04 1.03E-03 1.10E-03 1.55E-03 + mp2: wijab 1 1 1 9.76E-04 1.71E-03 1.95E-03 1.50E-03 1.52E-03 1.52E-03 + mp2: lai 1 1 1 3.90E-03 4.27E-03 4.88E-03 4.51E-03 4.57E-03 4.59E-03 + mp2: backt 1 1 1 1.66E-02 1.70E-02 1.76E-02 1.70E-02 1.70E-02 1.70E-02 + mp2: nonsep 1 1 1 0.18 0.26 0.34 0.18 0.26 0.35 + mp2: laifock 1 1 1 0.11 0.11 0.11 0.11 0.11 0.11 + mp2: cphf 1 1 1 0.35 0.68 0.73 0.74 0.74 0.74 + mp2: wijfock 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 + mp2: sep 1 1 1 0.19 0.21 0.21 0.21 0.21 0.21 + mp2: total 1 1 1 1.7 2.2 2.3 2.3 2.3 2.3 - The average no. of pstat calls per process was 1.20D+01 with a timing overhead of 1.21D-03s + The average no. of pstat calls per process was 1.20D+01 with a timing overhead of 1.87D-05s Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -109.26295120 -2.6D-04 0.00064 0.00064 0.00561 0.00972 26.5 +@ 2 -109.26295120 -2.6D-04 0.00064 0.00064 0.00561 0.00972 24.8 @@ -2770,7 +2761,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b3u 3 - Forming initial guess at 27.6s + Forming initial guess at 27.0s Loading old vectors from job with title : @@ -2790,11 +2781,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u - Starting SCF solution at 27.7s + Starting SCF solution at 27.1s @@ -2810,9 +2801,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -2821,24 +2812,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9467122909 8.24D-04 3.91D-04 16.5 - 2 -108.9467123418 2.17D-07 1.25D-07 16.7 - 3 -108.9467123418 7.68D-10 3.25D-10 16.8 - movecs_lock 7 5 + 1 -108.9467122909 8.24D-04 3.91D-04 9.7 + 2 -108.9467123418 2.17D-07 1.25D-07 9.7 + 3 -108.9467123418 7.68D-10 3.25D-10 9.8 + movecs_lock 6 5 + movecs_lock 7 6 movecs_lock 5 7 + movecs_lock 9 8 + movecs_lock 8 9 movecs_lock 16 15 movecs_lock 15 16 + movecs_lock 22 21 + movecs_lock 21 22 + movecs_lock 27 26 + movecs_lock 26 27 Final RHF results ------------------ Total SCF energy = -108.946712341765 - One-electron energy = -192.921682384241 - Two-electron energy = 61.025441166987 - Nuclear repulsion energy = 22.949528875489 + One-electron energy = -192.921682384282 + Two-electron energy = 61.025441167007 + Nuclear repulsion energy = 22.949528875510 - Time for solution = 0.5s + Time for solution = 0.3s @@ -2854,7 +2852,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u Final eigenvalues @@ -2883,21 +2881,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569370D+01 Symmetry=b1u - MO Center= -6.8D-56, -1.5D-55, 2.8D-18, r^2= 3.4D-01 + MO Center= 8.9D-21, 7.4D-21, 2.5D-16, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.708219 1 N s 15 -0.708219 2 N s + 15 0.708219 2 N s 1 -0.708219 1 N s Vector 3 Occ=2.000000D+00 E=-1.447669D+00 Symmetry=ag - MO Center= 1.8D-36, 1.3D-36, 3.4D-17, r^2= 4.6D-01 + MO Center= -1.0D-21, -4.9D-21, 1.2D-18, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.334609 2 N s 2 0.334609 1 N s + 2 0.334609 1 N s 16 0.334609 2 N s 6 0.210132 1 N pz 20 -0.210132 2 N pz - 3 0.202388 1 N s 17 0.202388 2 N s + 17 0.202388 2 N s 3 0.202388 1 N s Vector 4 Occ=2.000000D+00 E=-7.844286D-01 Symmetry=b1u - MO Center= -3.4D-36, -9.7D-36, -1.6D-16, r^2= 1.3D+00 + MO Center= 7.3D-21, 1.7D-20, -3.5D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422972 1 N s 17 -0.422972 2 N s @@ -2905,43 +2903,43 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.209559 1 N pz 20 -0.209559 2 N pz Vector 5 Occ=2.000000D+00 E=-5.948693D-01 Symmetry=b3u - MO Center= 1.4D-36, -1.1D-39, -1.8D-17, r^2= 9.3D-01 + MO Center= 1.1D-21, -9.2D-34, -4.1D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.424041 1 N px 18 0.424041 2 N px 7 0.263943 1 N px 21 0.263943 2 N px Vector 6 Occ=2.000000D+00 E=-5.948693D-01 Symmetry=b2u - MO Center= -3.0D-37, 5.8D-35, 2.3D-17, r^2= 9.3D-01 + MO Center= -6.4D-31, 1.6D-18, -1.3D-18, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.424041 1 N py 19 0.424041 2 N py 8 0.263943 1 N py 22 0.263943 2 N py Vector 7 Occ=2.000000D+00 E=-6.233232D-01 Symmetry=ag - MO Center= 2.2D-34, 1.6D-34, 1.1D-17, r^2= 1.3D+00 + MO Center= 1.1D-25, -1.0D-18, 2.2D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.455025 1 N pz 20 -0.455025 2 N pz - 17 -0.323553 2 N s 3 -0.323553 1 N s - 9 0.217120 1 N pz 23 -0.217120 2 N pz + 20 -0.455025 2 N pz 6 0.455025 1 N pz + 3 -0.323553 1 N s 17 -0.323553 2 N s + 23 -0.217120 2 N pz 9 0.217120 1 N pz Vector 8 Occ=0.000000D+00 E= 1.589151D-01 Symmetry=b3g - MO Center= 6.9D-37, -1.0D-20, -6.6D-17, r^2= 1.4D+00 + MO Center= 1.4D-32, 1.8D-19, -7.5D-19, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.650889 1 N py 22 -0.650889 2 N py - 19 -0.431454 2 N py 5 0.431454 1 N py + 8 -0.650889 1 N py 22 0.650889 2 N py + 19 0.431454 2 N py 5 -0.431454 1 N py Vector 9 Occ=0.000000D+00 E= 1.589151D-01 Symmetry=b2g - MO Center= 2.6D-36, 8.4D-59, -3.6D-17, r^2= 1.4D+00 + MO Center= 5.0D-19, 1.5D-32, 2.7D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.650889 1 N px 21 -0.650889 2 N px - 18 -0.431454 2 N px 4 0.431454 1 N px + 7 -0.650889 1 N px 21 0.650889 2 N px + 18 0.431454 2 N px 4 -0.431454 1 N px Vector 10 Occ=0.000000D+00 E= 5.832052D-01 Symmetry=b1u - MO Center= 1.1D-37, 7.0D-25, 5.8D-16, r^2= 3.1D+00 + MO Center= 1.1D-20, 1.9D-20, -2.8D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.557411 1 N s 17 -3.557411 2 N s @@ -2949,58 +2947,58 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.172989 2 N s 2 0.172989 1 N s Vector 11 Occ=0.000000D+00 E= 8.321925D-01 Symmetry=ag - MO Center= 5.1D-32, 3.8D-32, 3.2D-16, r^2= 2.2D+00 + MO Center= 1.6D-23, -6.4D-19, -5.8D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.924333 2 N pz 9 -0.924333 1 N pz + 9 -0.924333 1 N pz 23 0.924333 2 N pz 6 0.475272 1 N pz 20 -0.475272 2 N pz - 2 0.288837 1 N s 16 0.288837 2 N s - 1 0.151643 1 N s 15 0.151643 2 N s + 16 0.288837 2 N s 2 0.288837 1 N s + 15 0.151643 2 N s 1 0.151643 1 N s - Vector 12 Occ=0.000000D+00 E= 8.809462D-01 Symmetry=b2u - MO Center= 1.4D-38, 1.3D-32, -3.0D-17, r^2= 1.8D+00 + Vector 12 Occ=0.000000D+00 E= 8.809462D-01 Symmetry=b3u + MO Center= 2.5D-18, 7.6D-32, 2.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.652255 2 N px 4 0.652255 1 N px + 7 -0.620980 1 N px 21 -0.620980 2 N px + + Vector 13 Occ=0.000000D+00 E= 8.809462D-01 Symmetry=b2u + MO Center= -3.1D-30, -7.4D-19, -3.2D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.652255 1 N py 19 0.652255 2 N py 8 -0.620980 1 N py 22 -0.620980 2 N py - Vector 13 Occ=0.000000D+00 E= 8.809462D-01 Symmetry=b3u - MO Center= 1.7D-32, 1.2D-37, -4.6D-19, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.652255 1 N px 18 0.652255 2 N px - 7 -0.620980 1 N px 21 -0.620980 2 N px - Vector 14 Occ=0.000000D+00 E= 9.886735D-01 Symmetry=ag - MO Center= -2.2D-34, 1.1D-36, -1.1D-16, r^2= 1.8D+00 + MO Center= -3.0D-18, 1.0D-18, -4.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.042437 1 N s 16 1.042437 2 N s 17 -0.937781 2 N s 3 -0.937781 1 N s - 1 0.428711 1 N s 15 0.428711 2 N s + 15 0.428711 2 N s 1 0.428711 1 N s 20 0.256777 2 N pz 6 -0.256777 1 N pz 9 0.177270 1 N pz 23 -0.177270 2 N pz Vector 15 Occ=0.000000D+00 E= 1.044010D+00 Symmetry=b3g - MO Center= -1.1D-52, 6.3D-36, 4.3D-17, r^2= 2.0D+00 + MO Center= -1.1D-41, 5.2D-22, -8.2D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.137284 1 N py 22 -1.137284 2 N py - 19 0.730100 2 N py 5 -0.730100 1 N py + 8 -1.137284 1 N py 22 1.137284 2 N py + 19 -0.730100 2 N py 5 0.730100 1 N py Vector 16 Occ=0.000000D+00 E= 1.044010D+00 Symmetry=b2g - MO Center= -7.5D-36, 1.4D-45, 2.4D-17, r^2= 2.0D+00 + MO Center= 1.4D-22, 2.9D-42, 1.9D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.137284 1 N px 21 -1.137284 2 N px - 18 0.730100 2 N px 4 -0.730100 1 N px + 7 -1.137284 1 N px 21 1.137284 2 N px + 18 -0.730100 2 N px 4 0.730100 1 N px Vector 17 Occ=0.000000D+00 E= 1.096379D+00 Symmetry=b1u - MO Center= -9.9D-18, -2.5D-17, -1.1D-15, r^2= 1.2D+00 + MO Center= 1.2D-18, -1.5D-17, -1.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.765710 1 N pz 20 0.765710 2 N pz - 9 -0.430836 1 N pz 23 -0.430836 2 N pz + 23 -0.430836 2 N pz 9 -0.430836 1 N pz 12 -0.221178 1 N d 0 26 0.221178 2 N d 0 17 -0.200158 2 N s 3 0.200158 1 N s 16 0.170344 2 N s 2 -0.170344 1 N s @@ -3012,8 +3010,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 31.918162047613 0.000000000000 0.000000000000 - 0.000000000000 31.918162047613 0.000000000000 + 31.918162047555 0.000000000000 0.000000000000 + 0.000000000000 31.918162047555 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -3033,17 +3031,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 -0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 2 2 0 0 -7.621521 0.000000 0.000000 - 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 2 0 2 0 -7.621521 0.000000 0.000000 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -8.688628 0.000000 15.955582 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values NWChem MP2 Semi-direct Energy/Gradient Module --------------------------------------------- @@ -3064,14 +3062,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 GA uses MA = F GA memory limited = T - Available: local mem= 13105124 global mem= 104856704 local disk=********** - 1 passes of 5: 289659 2777 4557. + Available: local mem= 183498724 global mem= 419428608 local disk= 17329160192. + 1 passes of 5: 289659 2877 6628. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 28.6s -Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 149.8 Mb/s - Done moints_semi at 28.8s - Done maket at 28.8s - Done multipass loop at 28.8s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 27.9s +Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 233.0 Mb/s + Done moints_semi at 28.1s + Done maket at 28.1s + Done multipass loop at 28.1s ------------------------------------------- @@ -3086,16 +3084,16 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 149.8 Mb/s Performance information ----------------------- - Timer overhead = 1.01D-04 seconds/call + Timer overhead = 1.56D-06 seconds/call Nr. of calls CPU time (s) Wall time (s) ------------------------- --------------------- --------------------- Name Min Avg Max Min Avg Max Min Avg Max - mp2: moints 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 - mp2: maket 1 1 1 1.27E-02 1.47E-02 1.56E-02 1.52E-02 1.53E-02 1.55E-02 - mp2: total 1 1 1 0.38 0.47 0.49 0.49 0.49 0.49 + mp2: moints 1 1 1 0.20 0.20 0.20 0.20 0.20 0.20 + mp2: maket 1 1 1 5.86E-03 8.54E-03 1.07E-02 1.01E-02 1.01E-02 1.02E-02 + mp2: total 1 1 1 0.44 0.58 0.60 0.61 0.61 0.61 - The average no. of pstat calls per process was 3.00D+00 with a timing overhead of 3.02D-04s + The average no. of pstat calls per process was 3.00D+00 with a timing overhead of 4.68D-06s Line search: step= 1.00 grad=-3.1D-07 hess= 1.5D-07 energy= -109.262951 mode=accept @@ -3204,18 +3202,18 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 149.8 Mb/s GA uses MA = F GA memory limited = T - Available: local mem= 13104996 global mem= 104854656 local disk=********** - 1 passes of 5: 1790170 2977 6699. + Available: local mem= 183498596 global mem= 419425440 local disk= 17329160192. + 1 passes of 5: 1790178 3277 9841. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 32.2s -Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 149.8 Mb/s - Done moints_semi at 32.3s - Done maket at 32.4s - Done pijab at 32.4s - Done wijab at 32.4s - Done lai at 32.4s - Done nonsep at 32.7s - Done multipass loop at 32.7s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 32.3s +Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 266.2 Mb/s + Done moints_semi at 32.5s + Done maket at 32.6s + Done pijab at 32.6s + Done wijab at 32.6s + Done lai at 32.6s + Done nonsep at 33.0s + Done multipass loop at 33.0s ------------------------------------------- @@ -3241,9 +3239,9 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 149.8 Mb/s #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -3254,26 +3252,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter nbas rnorm rnorm-scal ratio time ---- ---- ----------- ----------- --------- ------- - 1 1 2.8891E-02 2.1209E-01 0.0000 19.5 - 2 2 4.7517E-03 3.4883E-02 0.1645 19.5 - 3 3 7.5504E-04 5.5429E-03 0.1589 19.6 - 4 4 8.1843E-05 6.0083E-04 0.1084 19.6 - 5 5 6.9864E-06 5.1289E-05 0.0854 19.7 - 6 6 4.2916E-07 3.1505E-06 0.0614 19.7 - 7 7 3.3576E-08 2.4649E-07 0.0782 19.7 + 1 1 2.8891E-02 2.1209E-01 0.0000 11.7 + 2 2 4.7517E-03 3.4883E-02 0.1645 11.7 + 3 3 7.5504E-04 5.5429E-03 0.1589 11.7 + 4 4 8.1843E-05 6.0083E-04 0.1084 11.7 + 5 5 6.9864E-06 5.1289E-05 0.0854 11.7 + 6 6 4.2916E-07 3.1505E-06 0.0614 11.8 + 7 7 3.3576E-08 2.4649E-07 0.0782 11.8 CPHF converged to 2.5D-07 in 7 iters - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values Dipole Moments (a.u.) -------------- Nuclear SCF SCF+MP2 ----------- ----------- ----------- - X 0.000000 -0.000000 0.000000 - Y 0.000000 -0.000000 0.000000 - Z 0.000000 0.000000 0.000000 + X 0.000000 -0.000000 -0.000000 + Y 0.000000 -0.000000 -0.000000 + Z 0.000000 -0.000000 -0.000000 MP2 RHF natural orbital occupation numbers @@ -3319,43 +3317,43 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z 1 n 0.000000 0.000000 -1.067560 0.000000 0.000000 0.000027 - 2 n 0.000000 0.000000 1.067560 -0.000000 0.000000 -0.000027 + 2 n 0.000000 0.000000 1.067560 0.000000 0.000000 -0.000027 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.15 | ---------------------------------------- - | WALL | 0.00 | 0.11 | + | WALL | 0.00 | 0.15 | ---------------------------------------- ----------------------- Performance information ----------------------- - Timer overhead = 1.01D-04 seconds/call + Timer overhead = 1.66D-06 seconds/call Nr. of calls CPU time (s) Wall time (s) ------------------------- --------------------- --------------------- Name Min Avg Max Min Avg Max Min Avg Max - mp2: moints 1 1 1 0.15 0.16 0.16 0.16 0.16 0.16 - mp2: maket 1 1 1 1.66E-02 1.74E-02 1.76E-02 1.73E-02 1.76E-02 1.80E-02 - mp2: pijab 1 1 1 9.76E-04 1.34E-03 1.95E-03 1.41E-03 1.48E-03 1.71E-03 - mp2: wijab 1 1 1 9.76E-04 2.01E-03 2.93E-03 1.92E-03 2.03E-03 2.12E-03 - mp2: lai 1 1 1 2.93E-03 3.60E-03 4.88E-03 3.62E-03 3.79E-03 4.44E-03 - mp2: backt 1 1 1 9.76E-03 1.20E-02 1.27E-02 1.25E-02 1.27E-02 1.29E-02 - mp2: nonsep 1 1 1 8.39E-02 0.14 0.24 8.45E-02 0.14 0.24 - mp2: laifock 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 - mp2: cphf 1 1 1 0.48 0.70 0.72 0.73 0.73 0.73 - mp2: wijfock 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 - mp2: sep 1 1 1 0.17 0.20 0.20 0.20 0.20 0.20 - mp2: total 1 1 1 1.8 2.2 2.2 2.2 2.2 2.2 + mp2: moints 1 1 1 0.20 0.20 0.20 0.20 0.20 0.20 + mp2: maket 1 1 1 7.81E-03 1.01E-02 1.17E-02 1.10E-02 1.10E-02 1.10E-02 + mp2: pijab 1 1 1 9.76E-04 9.76E-04 9.76E-04 1.03E-03 1.10E-03 1.56E-03 + mp2: wijab 1 1 1 9.76E-04 1.46E-03 1.95E-03 1.52E-03 1.54E-03 1.66E-03 + mp2: lai 1 1 1 3.90E-03 4.51E-03 4.88E-03 4.53E-03 4.71E-03 4.77E-03 + mp2: backt 1 1 1 1.66E-02 1.71E-02 1.76E-02 1.73E-02 1.73E-02 1.73E-02 + mp2: nonsep 1 1 1 0.18 0.26 0.34 0.18 0.26 0.34 + mp2: laifock 1 1 1 0.11 0.11 0.11 0.11 0.11 0.11 + mp2: cphf 1 1 1 0.35 0.65 0.70 0.71 0.71 0.71 + mp2: wijfock 1 1 1 0.11 0.11 0.11 0.11 0.11 0.11 + mp2: sep 1 1 1 0.19 0.21 0.21 0.21 0.21 0.21 + mp2: total 1 1 1 1.7 2.2 2.2 2.3 2.3 2.3 - The average no. of pstat calls per process was 1.20D+01 with a timing overhead of 1.21D-03s + The average no. of pstat calls per process was 1.20D+01 with a timing overhead of 1.99D-05s Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -109.26295137 -1.6D-07 0.00003 0.00003 0.00014 0.00024 35.3 +@ 3 -109.26295137 -1.6D-07 0.00003 0.00003 0.00014 0.00024 34.5 ok ok ok ok @@ -3377,7 +3375,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -109.26295137 -1.6D-07 0.00003 0.00003 0.00014 0.00024 35.3 +@ 3 -109.26295137 -1.6D-07 0.00003 0.00003 0.00014 0.00024 34.5 ok ok ok ok @@ -3457,7 +3455,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 21.0s wall: 34.2s + Task times cpu: 11.9s wall: 34.4s NWChem Input Module @@ -3607,17 +3605,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of operator matrices in core: 30 Half-transformed integrals produced - Pass: 1 Index range: 3 - 7 Time: 0.13 + Pass: 1 Index range: 3 - 7 Time: 0.18 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.946712341764918 - MP2 Corr. energy: -0.316239024301861 - Total MP2 energy: -109.262951366066761 + Reference energy: -108.946712341765428 + MP2 Corr. energy: -0.316239024301571 + Total MP2 energy: -109.262951366067007 **************************************************************************** - the segmented parallel ccsd program: 16 nodes + the segmented parallel ccsd program: 8 nodes **************************************************************************** @@ -3636,10 +3634,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ***** ccsd parameters ***** iprt = 0 - convi = 0.100E-06 + convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 13104388 + memory 183497988 file_read_ga: failed to open ./n2.t2 Failed reading restart vector from ./n2.t2 Using MP2 initial guess vector @@ -3650,41 +3648,43 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3012052085 -3.012D-01 2.375D-02 0.55 0.00 0.49 - 2 -0.3154009232 -1.420D-02 4.116D-02 0.56 0.00 0.50 - 3 -0.3148402952 5.606D-04 2.668D-03 0.56 0.00 0.50 - 4 -0.3164986647 -1.658D-03 3.462D-04 0.55 0.00 0.49 - 5 -0.3165559032 -5.724D-05 2.631D-04 0.55 0.00 0.49 - 6 -0.3165640679 -8.165D-06 6.825D-05 0.55 0.00 0.49 - 7 -0.3165642974 -2.295D-07 1.178D-05 0.55 0.00 0.49 - 8 -0.3165647791 -4.816D-07 2.602D-06 0.55 0.00 0.49 - 9 -0.3165648598 -8.071D-08 6.597D-07 0.55 0.00 0.49 - 10 -0.3165648192 4.053D-08 6.622D-08 0.55 0.00 0.49 + 1 -0.3012052085 -3.012D-01 5.462D-02 0.33 0.00 0.27 + 2 -0.3154009232 -1.420D-02 4.131D-02 0.31 0.00 0.26 + 3 -0.3148401755 5.607D-04 7.354D-03 0.30 0.00 0.26 + 4 -0.3164991381 -1.659D-03 1.643D-03 0.31 0.00 0.26 + 5 -0.3165559302 -5.679D-05 2.440D-04 0.31 0.00 0.27 + 6 -0.3165640629 -8.133D-06 6.871D-05 0.30 0.00 0.26 + 7 -0.3165643005 -2.376D-07 1.327D-05 0.30 0.00 0.26 + 8 -0.3165647783 -4.778D-07 3.303D-06 0.30 0.00 0.26 + 9 -0.3165648599 -8.155D-08 6.692D-07 0.30 0.00 0.26 + 10 -0.3165648193 4.064D-08 1.192D-07 0.31 0.00 0.26 + 11 -0.3165648332 -1.396D-08 3.263D-08 0.30 0.00 0.26 + 12 -0.3165648314 1.805D-09 6.650D-09 0.30 0.00 0.26 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.946712341764918 - CCSD corr. energy: -0.316564819239671 - Total CCSD energy: -109.263277161004591 + Reference energy: -108.946712341765428 + CCSD corr. energy: -0.316564831406828 + Total CCSD energy: -109.263277173172257 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.06 0.06 0.06 0.06 0.00 - iterdrv 1 0.82 0.82 0.82 0.82 0.00 - pampt 10 0.13 0.13 0.13 0.13 0.00 - t2pm 10 0.03 0.03 0.03 0.03 0.00 - sxy 10 2.55 2.46 2.54 2.78 0.00 - t2eri 3744 0.38 0.35 0.38 0.39 0.00 - idx1 3744 0.38 0.35 0.38 0.39 0.00 - idx2 48 0.08 0.05 0.07 0.08 0.00 - idx34 10 0.00 0.00 0.00 0.00 0.00 - ht2pm 10 0.07 0.07 0.07 0.07 0.00 - itm 10 0.38 0.38 0.38 0.38 0.00 - pdiis 10 0.01 0.00 0.01 0.01 0.00 - Total 4.89 4.83 4.87 5.02 0.00 - Reference energy -109.26327716 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.17 0.17 0.17 0.17 0.00 + pampt 12 0.07 0.07 0.07 0.07 0.00 + t2pm 12 0.05 0.05 0.05 0.05 0.00 + sxy 12 2.92 2.88 2.90 2.92 0.00 + t2eri 7878 0.06 0.06 0.06 0.07 0.00 + idx1 7878 0.04 0.04 0.04 0.04 0.00 + idx2 101 0.10 0.10 0.11 0.13 0.00 + idx34 12 0.00 0.00 0.00 0.00 0.00 + ht2pm 12 0.04 0.04 0.04 0.04 0.00 + itm 12 0.37 0.36 0.37 0.37 0.00 + pdiis 12 0.01 0.00 0.00 0.01 0.00 + Total 3.82 3.81 3.82 3.82 0.00 + Reference energy -109.26327717 Saving state for ccsd with suffix numg @@ -3733,7 +3733,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b3u 3 - Forming initial guess at 44.7s + Forming initial guess at 41.8s Loading old vectors from job with title : @@ -3753,11 +3753,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u - Starting SCF solution at 44.8s + Starting SCF solution at 41.8s @@ -3773,9 +3773,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -3784,30 +3784,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9489016778 2.41D-02 1.14D-02 27.2 - 2 -108.9489448189 4.72D-04 1.99D-04 27.3 - 3 -108.9489448318 3.12D-08 1.74D-08 27.5 - 4 -108.9489448318 4.37D-10 2.28D-10 27.6 + 1 -108.9489016778 2.41D-02 1.14D-02 16.4 + 2 -108.9489448189 4.72D-04 1.99D-04 16.4 + 3 -108.9489448318 3.12D-08 1.74D-08 16.5 + 4 -108.9489448318 4.37D-10 2.28D-10 16.5 movecs_lock 6 5 movecs_lock 7 6 movecs_lock 5 7 - movecs_lock 9 8 - movecs_lock 8 9 movecs_lock 13 12 movecs_lock 12 13 - movecs_lock 27 26 - movecs_lock 26 27 Final RHF results ------------------ - Total SCF energy = -108.948944831844 - One-electron energy = -193.222168374394 - Two-electron energy = 61.170673109131 - Nuclear repulsion energy = 23.102550433418 + Total SCF energy = -108.948944831845 + One-electron energy = -193.222168374435 + Two-electron energy = 61.170673109151 + Nuclear repulsion energy = 23.102550433439 - Time for solution = 0.6s + Time for solution = 0.4s @@ -3823,7 +3819,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u Final eigenvalues @@ -3852,21 +3848,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569125D+01 Symmetry=b1u - MO Center= -3.8D-39, -8.9D-39, -1.1D-16, r^2= 3.3D-01 + MO Center= 8.8D-21, 7.3D-21, 1.2D-16, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.708257 1 N s 15 -0.708257 2 N s + 15 -0.708257 2 N s 1 0.708257 1 N s Vector 3 Occ=2.000000D+00 E=-1.453101D+00 Symmetry=ag - MO Center= -4.8D-35, -3.6D-35, 5.8D-17, r^2= 4.6D-01 + MO Center= -8.9D-22, 3.7D-21, -4.4D-18, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.334502 2 N s 2 0.334502 1 N s + 2 0.334502 1 N s 16 0.334502 2 N s 6 0.211932 1 N pz 20 -0.211932 2 N pz - 3 0.200431 1 N s 17 0.200431 2 N s + 17 0.200431 2 N s 3 0.200431 1 N s Vector 4 Occ=2.000000D+00 E=-7.820485D-01 Symmetry=b1u - MO Center= -2.8D-51, -8.3D-51, -2.7D-17, r^2= 1.3D+00 + MO Center= 2.0D-21, 5.2D-21, -5.0D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422736 1 N s 17 -0.422736 2 N s @@ -3874,43 +3870,43 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.211061 1 N pz 20 -0.211061 2 N pz Vector 5 Occ=2.000000D+00 E=-5.978928D-01 Symmetry=b3u - MO Center= -4.9D-35, -1.5D-38, 4.1D-18, r^2= 9.3D-01 + MO Center= -2.0D-21, 2.2D-32, -1.6D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.424580 1 N px 18 0.424580 2 N px 7 0.262339 1 N px 21 0.262339 2 N px Vector 6 Occ=2.000000D+00 E=-5.978928D-01 Symmetry=b2u - MO Center= -7.7D-38, 1.6D-35, -1.1D-17, r^2= 9.3D-01 + MO Center= -8.0D-31, 1.6D-18, -3.1D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.424580 1 N py 19 0.424580 2 N py 8 0.262339 1 N py 22 0.262339 2 N py Vector 7 Occ=2.000000D+00 E=-6.240214D-01 Symmetry=ag - MO Center= -1.8D-38, 4.3D-39, 4.9D-18, r^2= 1.3D+00 + MO Center= -9.0D-22, -1.0D-18, 1.2D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.454849 1 N pz 20 -0.454849 2 N pz - 17 -0.325251 2 N s 3 -0.325251 1 N s - 9 0.216221 1 N pz 23 -0.216221 2 N pz + 6 -0.454849 1 N pz 20 0.454849 2 N pz + 17 0.325251 2 N s 3 0.325251 1 N s + 9 -0.216221 1 N pz 23 0.216221 2 N pz Vector 8 Occ=0.000000D+00 E= 1.627468D-01 Symmetry=b3g - MO Center= -1.9D-46, 5.6D-37, 2.5D-17, r^2= 1.4D+00 + MO Center= 1.4D-32, 2.3D-19, -1.7D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.656828 1 N py 22 -0.656828 2 N py - 19 -0.430638 2 N py 5 0.430638 1 N py + 8 -0.656828 1 N py 22 0.656828 2 N py + 19 0.430638 2 N py 5 -0.430638 1 N py Vector 9 Occ=0.000000D+00 E= 1.627468D-01 Symmetry=b2g - MO Center= 2.2D-37, -7.6D-47, 9.1D-17, r^2= 1.4D+00 + MO Center= 5.1D-19, 1.5D-32, -1.5D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.656828 1 N px 21 -0.656828 2 N px - 18 -0.430638 2 N px 4 0.430638 1 N px + 7 -0.656828 1 N px 21 0.656828 2 N px + 4 -0.430638 1 N px 18 0.430638 2 N px Vector 10 Occ=0.000000D+00 E= 5.860907D-01 Symmetry=b1u - MO Center= 2.2D-38, -1.1D-37, 1.3D-15, r^2= 3.2D+00 + MO Center= -9.6D-21, -1.8D-20, -6.2D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.645072 1 N s 17 -3.645072 2 N s @@ -3918,30 +3914,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0.171918 1 N s 16 -0.171918 2 N s Vector 11 Occ=0.000000D+00 E= 8.293494D-01 Symmetry=ag - MO Center= 5.1D-32, 3.8D-32, 1.9D-16, r^2= 2.2D+00 + MO Center= -3.4D-22, -6.4D-19, 1.3D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.929155 2 N pz 9 -0.929155 1 N pz - 6 0.471666 1 N pz 20 -0.471666 2 N pz - 2 0.292268 1 N s 16 0.292268 2 N s - 1 0.153254 1 N s 15 0.153254 2 N s + 23 -0.929155 2 N pz 9 0.929155 1 N pz + 6 -0.471666 1 N pz 20 0.471666 2 N pz + 2 -0.292268 1 N s 16 -0.292268 2 N s + 15 -0.153254 2 N s 1 -0.153254 1 N s - Vector 12 Occ=0.000000D+00 E= 8.789904D-01 Symmetry=b2u - MO Center= 2.0D-52, 1.4D-32, -3.5D-18, r^2= 1.8D+00 + Vector 12 Occ=0.000000D+00 E= 8.789904D-01 Symmetry=b3u + MO Center= 2.5D-18, 3.5D-32, 1.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.649979 2 N px 4 0.649979 1 N px + 21 -0.620728 2 N px 7 -0.620728 1 N px + + Vector 13 Occ=0.000000D+00 E= 8.789904D-01 Symmetry=b2u + MO Center= -2.8D-30, -7.4D-19, -2.4D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.649979 1 N py 19 0.649979 2 N py 8 -0.620728 1 N py 22 -0.620728 2 N py - Vector 13 Occ=0.000000D+00 E= 8.789904D-01 Symmetry=b3u - MO Center= 1.8D-32, 1.5D-37, 3.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.649979 1 N px 18 0.649979 2 N px - 7 -0.620728 1 N px 21 -0.620728 2 N px - Vector 14 Occ=0.000000D+00 E= 9.894563D-01 Symmetry=ag - MO Center= -1.2D-34, 4.3D-37, 5.1D-16, r^2= 1.8D+00 + MO Center= -3.0D-18, 1.0D-18, 1.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.041412 1 N s 16 1.041412 2 N s @@ -3951,25 +3947,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.178633 2 N pz 9 0.178633 1 N pz Vector 15 Occ=0.000000D+00 E= 1.045580D+00 Symmetry=b3g - MO Center= -3.0D-37, 6.3D-20, 6.4D-17, r^2= 2.0D+00 + MO Center= 3.1D-37, 3.8D-20, 2.2D-19, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.141857 1 N py 22 -1.141857 2 N py - 19 0.730710 2 N py 5 -0.730710 1 N py + 8 -1.141857 1 N py 22 1.141857 2 N py + 19 -0.730710 2 N py 5 0.730710 1 N py Vector 16 Occ=0.000000D+00 E= 1.045580D+00 Symmetry=b2g - MO Center= -2.0D-36, -1.2D-52, 9.0D-17, r^2= 2.0D+00 + MO Center= 2.1D-23, -1.2D-42, -1.4D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.141857 1 N px 21 -1.141857 2 N px - 18 0.730710 2 N px 4 -0.730710 1 N px + 7 -1.141857 1 N px 21 1.141857 2 N px + 4 0.730710 1 N px 18 -0.730710 2 N px Vector 17 Occ=0.000000D+00 E= 1.107259D+00 Symmetry=b1u - MO Center= -9.9D-18, -2.5D-17, -5.7D-16, r^2= 1.2D+00 + MO Center= 1.1D-18, -1.5D-17, -3.4D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.763830 1 N pz 20 0.763830 2 N pz - 9 -0.376802 1 N pz 23 -0.376802 2 N pz + 20 0.763830 2 N pz 6 0.763830 1 N pz + 23 -0.376802 2 N pz 9 -0.376802 1 N pz 17 -0.295880 2 N s 3 0.295880 1 N s 12 -0.223493 1 N d 0 26 0.223493 2 N d 0 16 0.181958 2 N s 2 -0.181958 1 N s @@ -3981,8 +3977,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 31.496737446442 0.000000000000 0.000000000000 - 0.000000000000 31.496737446442 0.000000000000 + 31.496737446385 0.000000000000 0.000000000000 + 0.000000000000 31.496737446385 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -4000,19 +3996,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 14.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 2 2 0 0 -7.602736 0.000000 0.000000 - 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.000000 0.000000 0.000000 2 0 2 0 -7.602736 0.000000 0.000000 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -8.684027 0.000000 15.744916 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values @@ -4029,17 +4025,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of operator matrices in core: 30 Half-transformed integrals produced - Pass: 1 Index range: 3 - 7 Time: 0.13 + Pass: 1 Index range: 3 - 7 Time: 0.19 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.948944831844141 - MP2 Corr. energy: -0.313878449070418 - Total MP2 energy: -109.262823280914545 + Reference energy: -108.948944831844517 + MP2 Corr. energy: -0.313878449070094 + Total MP2 energy: -109.262823280914611 **************************************************************************** - the segmented parallel ccsd program: 16 nodes + the segmented parallel ccsd program: 8 nodes **************************************************************************** @@ -4058,10 +4054,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ***** ccsd parameters ***** iprt = 0 - convi = 0.100E-06 + convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 13104388 + memory 183497988 Restarting from old vector in ./n2.t2 @@ -4070,42 +4066,46 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3154570654 -3.155D-01 7.321D-02 0.56 0.00 0.50 - 2 -0.3135278703 1.929D-03 1.107D-02 0.55 0.00 0.49 - 3 -0.3149291311 -1.401D-03 6.487D-03 0.56 0.00 0.50 - 4 -0.3147530847 1.760D-04 2.432D-04 0.56 0.00 0.50 - 5 -0.3148503403 -9.726D-05 1.044D-04 0.55 0.00 0.49 - 6 -0.3148504418 -1.015D-07 8.648D-06 0.56 0.00 0.50 - 7 -0.3148519218 -1.480D-06 8.361D-06 0.56 0.00 0.50 - 8 -0.3148522987 -3.770D-07 1.897D-06 0.55 0.00 0.49 - 9 -0.3148524097 -1.109D-07 8.705D-07 0.55 0.00 0.49 - 10 -0.3148524781 -6.840D-08 1.496D-07 0.56 0.00 0.50 - 11 -0.3148524825 -4.402D-09 6.216D-08 0.55 0.00 0.49 + 1 -0.3181173605 -3.181D-01 1.457D-01 0.30 0.00 0.26 + 2 -0.3079627119 1.015D-02 1.823D-02 0.31 0.00 0.27 + 3 -0.3149046217 -6.942D-03 1.389D-02 0.30 0.00 0.26 + 4 -0.3146512669 2.534D-04 3.930D-03 0.31 0.00 0.26 + 5 -0.3148776222 -2.264D-04 7.160D-04 0.31 0.00 0.26 + 6 -0.3148592159 1.841D-05 1.651D-04 0.30 0.00 0.26 + 7 -0.3148559984 3.217D-06 3.123D-05 0.30 0.00 0.26 + 8 -0.3148535499 2.449D-06 1.556D-05 0.30 0.00 0.26 + 9 -0.3148526641 8.858D-07 4.032D-06 0.31 0.00 0.27 + 10 -0.3148526501 1.402D-08 1.589D-06 0.31 0.00 0.26 + 11 -0.3148525091 1.410D-07 6.576D-07 0.30 0.00 0.26 + 12 -0.3148525079 1.184D-09 1.350D-07 0.30 0.00 0.26 + 13 -0.3148524915 1.648D-08 7.729D-08 0.30 0.00 0.26 + 14 -0.3148524901 1.353D-09 1.016D-08 0.31 0.00 0.27 + 15 -0.3148524892 9.320D-10 1.872D-09 0.30 0.00 0.26 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.948944831844141 - CCSD corr. energy: -0.314852482480339 - Total CCSD energy: -109.263797314324474 + Reference energy: -108.948944831844517 + CCSD corr. energy: -0.314852489165944 + Total CCSD energy: -109.263797321010480 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.06 0.06 0.06 0.06 0.00 - iterdrv 1 0.92 0.92 0.92 0.92 0.00 - pampt 11 0.14 0.14 0.14 0.14 0.00 - t2pm 11 0.04 0.03 0.04 0.04 0.00 - sxy 11 2.74 2.74 2.82 3.11 0.00 - t2eri 4290 0.43 0.38 0.42 0.43 0.00 - idx1 4290 0.43 0.38 0.42 0.43 0.00 - idx2 55 0.09 0.05 0.07 0.09 0.00 - idx34 11 0.00 0.00 0.00 0.00 0.00 - ht2pm 11 0.08 0.08 0.08 0.08 0.00 - itm 11 0.42 0.42 0.42 0.42 0.00 - pdiis 11 0.01 0.01 0.01 0.01 0.00 - Total 5.35 5.35 5.39 5.57 0.00 - step 1 energy -109.26379731 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.20 0.20 0.20 0.21 0.00 + pampt 15 0.07 0.07 0.07 0.07 0.00 + t2pm 15 0.06 0.06 0.06 0.06 0.00 + sxy 15 3.65 3.59 3.63 3.65 0.00 + t2eri 10686 0.07 0.07 0.08 0.09 0.00 + idx1 10686 0.05 0.04 0.05 0.05 0.00 + idx2 137 0.13 0.13 0.14 0.16 0.00 + idx34 15 0.01 0.00 0.00 0.01 0.00 + ht2pm 15 0.04 0.04 0.04 0.04 0.00 + itm 15 0.44 0.44 0.44 0.44 0.00 + pdiis 15 0.01 0.00 0.00 0.01 0.00 + Total 4.73 4.72 4.72 4.73 0.00 + step 1 energy -109.26379732 NWChem SCF Module ----------------- @@ -4145,7 +4145,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b3u 3 - Forming initial guess at 54.2s + Forming initial guess at 49.7s Loading old vectors from job with title : @@ -4165,11 +4165,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u - Starting SCF solution at 54.3s + Starting SCF solution at 49.8s @@ -4185,9 +4185,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -4196,29 +4196,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9441577914 2.38D-02 1.13D-02 34.2 - 2 -108.9442003684 4.76D-04 2.07D-04 34.3 - 3 -108.9442003807 1.98D-07 8.33D-08 34.5 - 4 -108.9442003807 8.22D-10 3.80D-10 34.6 + 1 -108.9441577914 2.38D-02 1.13D-02 21.5 + 2 -108.9442003684 4.76D-04 2.07D-04 21.6 + 3 -108.9442003807 1.98D-07 8.33D-08 21.6 + 4 -108.9442003807 8.22D-10 3.80D-10 21.7 movecs_lock 7 5 movecs_lock 5 7 - movecs_lock 13 12 - movecs_lock 12 13 - movecs_lock 16 15 - movecs_lock 15 16 - movecs_lock 27 26 - movecs_lock 26 27 + movecs_lock 22 21 + movecs_lock 21 22 Final RHF results ------------------ Total SCF energy = -108.944200380699 - One-electron energy = -192.624568828808 - Two-electron energy = 60.881847368239 - Nuclear repulsion energy = 22.798521079870 + One-electron energy = -192.624568828848 + Two-electron energy = 60.881847368258 + Nuclear repulsion energy = 22.798521079891 - Time for solution = 0.6s + Time for solution = 0.4s @@ -4234,7 +4230,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u Final eigenvalues @@ -4263,43 +4259,43 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569614D+01 Symmetry=b1u - MO Center= 3.6D-39, 8.3D-39, -1.2D-16, r^2= 3.4D-01 + MO Center= 1.4D-36, 1.1D-36, 2.1D-16, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.708183 1 N s 15 -0.708183 2 N s + 15 0.708183 2 N s 1 -0.708183 1 N s Vector 3 Occ=2.000000D+00 E=-1.442265D+00 Symmetry=ag - MO Center= 5.1D-35, 3.8D-35, 3.4D-17, r^2= 4.7D-01 + MO Center= -1.2D-21, -1.4D-20, -1.0D-17, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.334708 2 N s 2 0.334708 1 N s + 2 0.334708 1 N s 16 0.334708 2 N s 6 0.208324 1 N pz 20 -0.208324 2 N pz - 3 0.204356 1 N s 17 0.204356 2 N s + 17 0.204356 2 N s 3 0.204356 1 N s Vector 4 Occ=2.000000D+00 E=-7.867950D-01 Symmetry=b1u - MO Center= -6.7D-36, -1.7D-35, -1.3D-16, r^2= 1.3D+00 + MO Center= 1.3D-20, 2.9D-20, -6.0D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.423201 1 N s 17 -0.423201 2 N s - 2 0.333458 1 N s 16 -0.333458 2 N s - 20 -0.208048 2 N pz 6 -0.208048 1 N pz + 16 -0.333458 2 N s 2 0.333458 1 N s + 6 -0.208048 1 N pz 20 -0.208048 2 N pz Vector 5 Occ=2.000000D+00 E=-5.918852D-01 Symmetry=b3u - MO Center= 5.0D-35, -4.6D-38, 6.8D-17, r^2= 9.4D-01 + MO Center= 4.1D-21, -2.5D-32, 3.0D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.423514 1 N px 18 0.423514 2 N px 7 0.265528 1 N px 21 0.265528 2 N px Vector 6 Occ=2.000000D+00 E=-5.918852D-01 Symmetry=b2u - MO Center= -5.2D-37, 9.7D-35, 1.2D-17, r^2= 9.4D-01 + MO Center= -4.8D-31, 5.9D-19, 2.4D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.423514 1 N py 19 0.423514 2 N py 8 0.265528 1 N py 22 0.265528 2 N py Vector 7 Occ=2.000000D+00 E=-6.226110D-01 Symmetry=ag - MO Center= 3.7D-34, 2.8D-34, -3.2D-17, r^2= 1.3D+00 + MO Center= 2.6D-35, -4.6D-33, 3.1D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.455198 1 N pz 20 -0.455198 2 N pz @@ -4307,21 +4303,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.218022 1 N pz 23 -0.218022 2 N pz Vector 8 Occ=0.000000D+00 E= 1.551213D-01 Symmetry=b3g - MO Center= -2.6D-37, 3.7D-21, 9.4D-17, r^2= 1.4D+00 + MO Center= 1.4D-32, 1.3D-19, -7.2D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.645087 1 N py 22 -0.645087 2 N py - 19 -0.432244 2 N py 5 0.432244 1 N py + 8 -0.645087 1 N py 22 0.645087 2 N py + 19 0.432244 2 N py 5 -0.432244 1 N py Vector 9 Occ=0.000000D+00 E= 1.551213D-01 Symmetry=b2g - MO Center= 1.5D-21, 1.9D-37, 3.4D-17, r^2= 1.4D+00 + MO Center= 4.9D-19, 1.5D-32, 2.7D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.645087 1 N px 21 -0.645087 2 N px - 18 -0.432244 2 N px 4 0.432244 1 N px + 7 -0.645087 1 N px 21 0.645087 2 N px + 18 0.432244 2 N px 4 -0.432244 1 N px Vector 10 Occ=0.000000D+00 E= 5.801742D-01 Symmetry=b1u - MO Center= -7.2D-21, -1.8D-20, -1.1D-15, r^2= 3.1D+00 + MO Center= 3.2D-20, 5.8D-20, 7.2D-17, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.470906 1 N s 17 -3.470906 2 N s @@ -4329,53 +4325,53 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.174097 2 N s 2 0.174097 1 N s Vector 11 Occ=0.000000D+00 E= 8.350504D-01 Symmetry=ag - MO Center= 5.1D-32, 3.8D-32, -1.5D-15, r^2= 2.2D+00 + MO Center= 5.7D-22, -6.5D-19, 4.4D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.919648 1 N pz 23 -0.919648 2 N pz - 6 -0.478931 1 N pz 20 0.478931 2 N pz - 2 -0.285118 1 N s 16 -0.285118 2 N s + 23 0.919648 2 N pz 9 -0.919648 1 N pz + 6 0.478931 1 N pz 20 -0.478931 2 N pz + 2 0.285118 1 N s 16 0.285118 2 N s - Vector 12 Occ=0.000000D+00 E= 8.828559D-01 Symmetry=b2u - MO Center= 2.8D-41, 1.3D-32, -1.2D-17, r^2= 1.8D+00 + Vector 12 Occ=0.000000D+00 E= 8.828559D-01 Symmetry=b3u + MO Center= 2.5D-18, 1.2D-31, 3.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.654503 2 N px 4 0.654503 1 N px + 7 -0.621232 1 N px 21 -0.621232 2 N px + + Vector 13 Occ=0.000000D+00 E= 8.828559D-01 Symmetry=b2u + MO Center= -3.4D-30, -7.4D-19, -5.7D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.654503 1 N py 19 0.654503 2 N py 8 -0.621232 1 N py 22 -0.621232 2 N py - Vector 13 Occ=0.000000D+00 E= 8.828559D-01 Symmetry=b3u - MO Center= 1.7D-32, 2.0D-37, 3.3D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.654503 1 N px 18 0.654503 2 N px - 7 -0.621232 1 N px 21 -0.621232 2 N px - Vector 14 Occ=0.000000D+00 E= 9.879201D-01 Symmetry=ag - MO Center= -3.4D-34, 1.6D-35, -6.2D-16, r^2= 1.8D+00 + MO Center= -3.0D-18, 1.0D-18, 1.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.043532 1 N s 16 1.043532 2 N s - 17 -0.938749 2 N s 3 -0.938749 1 N s + 3 -0.938749 1 N s 17 -0.938749 2 N s 1 0.429174 1 N s 15 0.429174 2 N s - 20 0.253559 2 N pz 6 -0.253559 1 N pz - 9 0.175653 1 N pz 23 -0.175653 2 N pz + 6 -0.253559 1 N pz 20 0.253559 2 N pz + 23 -0.175653 2 N pz 9 0.175653 1 N pz Vector 15 Occ=0.000000D+00 E= 1.042479D+00 Symmetry=b3g - MO Center= 3.3D-37, -6.2D-20, 1.6D-17, r^2= 2.0D+00 + MO Center= 4.2D-40, -1.3D-22, -7.4D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.132765 1 N py 22 -1.132765 2 N py 19 0.729485 2 N py 5 -0.729485 1 N py Vector 16 Occ=0.000000D+00 E= 1.042479D+00 Symmetry=b2g - MO Center= 4.2D-23, -6.3D-43, -1.3D-16, r^2= 2.0D+00 + MO Center= 4.4D-21, 1.2D-36, -8.4D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.132765 1 N px 21 -1.132765 2 N px - 18 0.729485 2 N px 4 -0.729485 1 N px + 7 -1.132765 1 N px 21 1.132765 2 N px + 4 0.729485 1 N px 18 -0.729485 2 N px Vector 17 Occ=0.000000D+00 E= 1.085707D+00 Symmetry=b1u - MO Center= -9.9D-18, -2.5D-17, -8.0D-16, r^2= 1.3D+00 + MO Center= 1.2D-18, -1.5D-17, -2.9D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.767310 1 N pz 20 0.767310 2 N pz @@ -4390,8 +4386,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 32.342387262784 0.000000000000 0.000000000000 - 0.000000000000 32.342387262784 0.000000000000 + 32.342387262726 0.000000000000 0.000000000000 + 0.000000000000 32.342387262726 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -4411,17 +4407,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 -0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 -0.000000 2 2 0 0 -7.640121 0.000000 0.000000 - 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 2 0 2 0 -7.640121 0.000000 0.000000 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -8.692935 0.000000 16.167648 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values @@ -4438,17 +4434,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of operator matrices in core: 30 Half-transformed integrals produced - Pass: 1 Index range: 3 - 7 Time: 0.13 + Pass: 1 Index range: 3 - 7 Time: 0.18 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.944200380698585 - MP2 Corr. energy: -0.318628845279562 - Total MP2 energy: -109.262829225978141 + Reference energy: -108.944200380698941 + MP2 Corr. energy: -0.318628845279234 + Total MP2 energy: -109.262829225978187 **************************************************************************** - the segmented parallel ccsd program: 16 nodes + the segmented parallel ccsd program: 8 nodes **************************************************************************** @@ -4467,10 +4463,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ***** ccsd parameters ***** iprt = 0 - convi = 0.100E-06 + convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 13104388 + memory 183497988 Restarting from old vector in ./n2.t2 @@ -4479,41 +4475,43 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3183619267 -3.184D-01 5.199D-02 0.55 0.00 0.49 - 2 -0.3179516640 4.103D-04 5.900D-03 0.55 0.00 0.49 - 3 -0.3182323194 -2.807D-04 2.885D-03 0.56 0.00 0.49 - 4 -0.3182400315 -7.712D-06 7.178D-04 0.56 0.00 0.50 - 5 -0.3182761878 -3.616D-05 8.094D-05 0.55 0.00 0.49 - 6 -0.3182788618 -2.674D-06 4.243D-05 0.55 0.00 0.49 - 7 -0.3182834206 -4.559D-06 7.197D-06 0.55 0.00 0.49 - 8 -0.3182845784 -1.158D-06 3.970D-06 0.56 0.00 0.50 - 9 -0.3182851872 -6.089D-07 9.708D-07 0.56 0.00 0.50 - 10 -0.3182852124 -2.513D-08 2.671D-07 0.55 0.00 0.49 - 11 -0.3182852327 -2.033D-08 7.258D-08 0.56 0.00 0.50 + 1 -0.3241732876 -3.242D-01 8.470D-02 0.30 0.00 0.26 + 2 -0.3129636201 1.121D-02 4.623D-02 0.31 0.00 0.27 + 3 -0.3181229383 -5.159D-03 6.205D-03 0.30 0.00 0.26 + 4 -0.3179131865 2.098D-04 8.537D-04 0.31 0.00 0.27 + 5 -0.3182426369 -3.295D-04 3.386D-04 0.31 0.00 0.27 + 6 -0.3182724521 -2.982D-05 1.016D-04 0.30 0.00 0.26 + 7 -0.3182819889 -9.537D-06 8.889D-05 0.31 0.00 0.26 + 8 -0.3182845965 -2.608D-06 5.490D-06 0.31 0.00 0.26 + 9 -0.3182849180 -3.215D-07 2.704D-06 0.30 0.00 0.26 + 10 -0.3182851871 -2.691D-07 8.310D-07 0.31 0.00 0.26 + 11 -0.3182852164 -2.938D-08 5.435D-07 0.31 0.00 0.26 + 12 -0.3182852332 -1.673D-08 4.737D-08 0.31 0.00 0.27 + 13 -0.3182852330 2.049D-10 4.550D-09 0.30 0.00 0.26 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.944200380698585 - CCSD corr. energy: -0.318285232703577 - Total CCSD energy: -109.262485613402148 + Reference energy: -108.944200380698941 + CCSD corr. energy: -0.318285232970365 + Total CCSD energy: -109.262485613669312 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.05 0.05 0.05 0.05 0.00 - iterdrv 1 0.81 0.81 0.81 0.81 0.00 - pampt 11 0.14 0.14 0.14 0.14 0.00 - t2pm 11 0.03 0.03 0.04 0.04 0.00 - sxy 11 2.92 2.72 2.80 2.97 0.00 - t2eri 3978 0.40 0.40 0.42 0.43 0.00 - idx1 3978 0.40 0.39 0.42 0.43 0.00 - idx2 51 0.08 0.05 0.07 0.09 0.00 - idx34 11 0.00 0.00 0.00 0.00 0.00 - ht2pm 11 0.08 0.08 0.08 0.08 0.00 - itm 11 0.42 0.42 0.42 0.42 0.00 - pdiis 11 0.01 0.01 0.01 0.01 0.00 - Total 5.36 5.23 5.27 5.39 0.00 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.16 0.16 0.16 0.16 0.00 + pampt 13 0.06 0.06 0.06 0.06 0.00 + t2pm 13 0.05 0.05 0.05 0.05 0.00 + sxy 13 3.17 3.12 3.15 3.17 0.00 + t2eri 8970 0.06 0.06 0.07 0.08 0.00 + idx1 8970 0.04 0.04 0.04 0.04 0.00 + idx2 115 0.11 0.11 0.12 0.14 0.00 + idx34 13 0.00 0.00 0.00 0.00 0.00 + ht2pm 13 0.04 0.04 0.04 0.04 0.00 + itm 13 0.38 0.38 0.38 0.38 0.00 + pdiis 13 0.00 0.00 0.00 0.00 0.00 + Total 4.09 4.08 4.08 4.09 0.00 step -1 energy -109.26248561 gradient -0.065585 @@ -4533,7 +4531,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -109.26327716 0.0D+00 0.04638 0.04638 0.00000 0.00000 63.0 +@ 0 -109.26327717 0.0D+00 0.04638 0.04638 0.00000 0.00000 57.1 ok ok @@ -4586,7 +4584,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b3u 3 - Forming initial guess at 64.0s + Forming initial guess at 59.5s Loading old vectors from job with title : @@ -4606,11 +4604,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u - Starting SCF solution at 64.0s + Starting SCF solution at 59.5s @@ -4626,9 +4624,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -4637,30 +4635,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9516276129 6.36D-02 3.04D-02 41.3 - 2 -108.9519266941 1.27D-03 5.07D-04 41.4 - 3 -108.9519267926 6.49D-07 3.16D-07 41.5 - 4 -108.9519267926 2.48D-10 1.27D-10 41.7 - movecs_lock 6 5 - movecs_lock 7 6 + 1 -108.9516276303 6.36D-02 3.04D-02 26.1 + 2 -108.9519267145 1.27D-03 5.07D-04 26.1 + 3 -108.9519268130 6.49D-07 3.16D-07 26.2 + 4 -108.9519268130 2.48D-10 1.27D-10 26.3 + movecs_lock 7 5 movecs_lock 5 7 - movecs_lock 9 8 - movecs_lock 8 9 movecs_lock 13 12 movecs_lock 12 13 movecs_lock 16 15 movecs_lock 15 16 + movecs_lock 22 21 + movecs_lock 21 22 Final RHF results ------------------ - Total SCF energy = -108.951926792647 - One-electron energy = -193.715867719444 - Two-electron energy = 61.409303191165 - Nuclear repulsion energy = 23.354637735633 + Total SCF energy = -108.951926813014 + One-electron energy = -193.715871663749 + Two-electron energy = 61.409305097700 + Nuclear repulsion energy = 23.354639753035 - Time for solution = 0.7s + Time for solution = 0.4s @@ -4676,7 +4673,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u Final eigenvalues @@ -4705,125 +4702,125 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568724D+01 Symmetry=b1u - MO Center= -2.4D-23, -6.0D-23, 2.9D-17, r^2= 3.3D-01 + MO Center= 8.6D-21, 7.2D-21, -8.4D-17, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.708321 1 N s 15 -0.708321 2 N s Vector 3 Occ=2.000000D+00 E=-1.461952D+00 Symmetry=ag - MO Center= -1.3D-34, -9.9D-35, 2.5D-17, r^2= 4.5D-01 + MO Center= -4.0D-36, 2.8D-39, 1.9D-17, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.334309 2 N s 2 0.334309 1 N s + 2 0.334309 1 N s 16 0.334309 2 N s 6 0.214832 1 N pz 20 -0.214832 2 N pz - 3 0.197287 1 N s 17 0.197287 2 N s + 17 0.197287 2 N s 3 0.197287 1 N s Vector 4 Occ=2.000000D+00 E=-7.781664D-01 Symmetry=b1u - MO Center= 1.7D-35, 4.5D-35, -1.8D-17, r^2= 1.3D+00 + MO Center= -6.2D-21, -1.3D-20, -8.1D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422338 1 N s 17 -0.422338 2 N s 16 -0.329377 2 N s 2 0.329377 1 N s 6 -0.213471 1 N pz 20 -0.213471 2 N pz - Vector 5 Occ=2.000000D+00 E=-6.028730D-01 Symmetry=b3u - MO Center= -1.3D-34, -1.5D-37, -3.8D-17, r^2= 9.1D-01 + Vector 5 Occ=2.000000D+00 E=-6.028731D-01 Symmetry=b3u + MO Center= -7.9D-21, 5.6D-32, 1.3D-17, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.425475 1 N px 18 0.425475 2 N px 7 0.259705 1 N px 21 0.259705 2 N px - Vector 6 Occ=2.000000D+00 E=-6.028730D-01 Symmetry=b2u - MO Center= 2.8D-37, -5.3D-35, -8.7D-18, r^2= 9.1D-01 + Vector 6 Occ=2.000000D+00 E=-6.028731D-01 Symmetry=b2u + MO Center= -1.0D-30, 1.6D-18, -1.3D-18, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.425475 1 N py 19 0.425475 2 N py 8 0.259705 1 N py 22 0.259705 2 N py Vector 7 Occ=2.000000D+00 E=-6.251223D-01 Symmetry=ag - MO Center= -4.0D-34, -3.1D-34, 1.1D-16, r^2= 1.3D+00 + MO Center= -2.4D-21, -1.0D-18, 1.2D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.454560 1 N pz 20 -0.454560 2 N pz - 17 -0.327937 2 N s 3 -0.327937 1 N s - 23 -0.214772 2 N pz 9 0.214772 1 N pz + 20 0.454560 2 N pz 6 -0.454560 1 N pz + 3 0.327937 1 N s 17 0.327937 2 N s + 23 0.214772 2 N pz 9 -0.214772 1 N pz Vector 8 Occ=0.000000D+00 E= 1.690299D-01 Symmetry=b3g - MO Center= 6.2D-37, -9.4D-21, -1.1D-16, r^2= 1.4D+00 + MO Center= 1.4D-32, 3.2D-19, 7.1D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.666741 1 N py 22 -0.666741 2 N py - 19 -0.429259 2 N py 5 0.429259 1 N py + 8 -0.666741 1 N py 22 0.666741 2 N py + 19 0.429259 2 N py 5 -0.429259 1 N py Vector 9 Occ=0.000000D+00 E= 1.690299D-01 Symmetry=b2g - MO Center= -3.7D-21, -4.7D-37, -2.8D-17, r^2= 1.4D+00 + MO Center= 5.4D-19, 1.5D-32, 1.7D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.666741 1 N px 21 -0.666741 2 N px - 18 -0.429259 2 N px 4 0.429259 1 N px + 7 -0.666741 1 N px 21 0.666741 2 N px + 18 0.429259 2 N px 4 -0.429259 1 N px Vector 10 Occ=0.000000D+00 E= 5.904644D-01 Symmetry=b1u - MO Center= 1.2D-25, 3.0D-25, 1.7D-16, r^2= 3.2D+00 + MO Center= -4.2D-20, -7.8D-20, -7.8D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.789555 1 N s 17 -3.789555 2 N s + 3 3.789556 1 N s 17 -3.789556 2 N s 9 2.574007 1 N pz 23 2.574007 2 N pz 2 0.170273 1 N s 16 -0.170273 2 N s - Vector 11 Occ=0.000000D+00 E= 8.247804D-01 Symmetry=ag - MO Center= 5.1D-32, 3.8D-32, 1.8D-16, r^2= 2.2D+00 + Vector 11 Occ=0.000000D+00 E= 8.247803D-01 Symmetry=ag + MO Center= -5.0D-22, -6.4D-19, 3.7D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.937255 2 N pz 9 -0.937255 1 N pz - 6 0.465940 1 N pz 20 -0.465940 2 N pz - 2 0.297252 1 N s 16 0.297252 2 N s - 1 0.155615 1 N s 15 0.155615 2 N s + 23 -0.937255 2 N pz 9 0.937255 1 N pz + 20 0.465940 2 N pz 6 -0.465940 1 N pz + 16 -0.297252 2 N s 2 -0.297252 1 N s + 15 -0.155615 2 N s 1 -0.155615 1 N s - Vector 12 Occ=0.000000D+00 E= 8.757273D-01 Symmetry=b2u - MO Center= -1.0D-36, 1.4D-32, -6.1D-18, r^2= 1.7D+00 + Vector 12 Occ=0.000000D+00 E= 8.757273D-01 Symmetry=b3u + MO Center= 2.5D-18, -2.9D-32, 7.4D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.646237 2 N px 4 0.646237 1 N px + 21 -0.620322 2 N px 7 -0.620322 1 N px + + Vector 13 Occ=0.000000D+00 E= 8.757273D-01 Symmetry=b2u + MO Center= -2.4D-30, -7.3D-19, -2.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.646237 1 N py 19 0.646237 2 N py 8 -0.620322 1 N py 22 -0.620322 2 N py - Vector 13 Occ=0.000000D+00 E= 8.757273D-01 Symmetry=b3u - MO Center= 1.8D-32, 3.9D-37, -7.6D-18, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.646237 1 N px 18 0.646237 2 N px - 7 -0.620322 1 N px 21 -0.620322 2 N px - Vector 14 Occ=0.000000D+00 E= 9.907850D-01 Symmetry=ag - MO Center= 9.1D-35, 2.8D-34, -1.9D-16, r^2= 1.8D+00 + MO Center= -3.0D-18, 1.0D-18, 4.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.039894 1 N s 16 1.039894 2 N s - 17 -0.935204 2 N s 3 -0.935204 1 N s + 3 -0.935204 1 N s 17 -0.935204 2 N s 1 0.427656 1 N s 15 0.427656 2 N s - 6 -0.264559 1 N pz 20 0.264559 2 N pz - 9 0.180326 1 N pz 23 -0.180326 2 N pz + 20 0.264559 2 N pz 6 -0.264559 1 N pz + 23 -0.180326 2 N pz 9 0.180326 1 N pz Vector 15 Occ=0.000000D+00 E= 1.048205D+00 Symmetry=b3g - MO Center= 3.7D-45, -1.5D-24, 1.1D-16, r^2= 2.0D+00 + MO Center= 6.8D-37, 9.9D-20, 2.0D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.149373 1 N py 22 -1.149373 2 N py - 19 0.731684 2 N py 5 -0.731684 1 N py + 22 1.149374 2 N py 8 -1.149374 1 N py + 19 -0.731684 2 N py 5 0.731684 1 N py Vector 16 Occ=0.000000D+00 E= 1.048205D+00 Symmetry=b2g - MO Center= 6.6D-20, 5.4D-37, -1.2D-16, r^2= 2.0D+00 + MO Center= 1.4D-22, -6.4D-42, -1.3D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.149373 1 N px 21 -1.149373 2 N px - 18 0.731684 2 N px 4 -0.731684 1 N px + 7 -1.149374 1 N px 21 1.149374 2 N px + 4 0.731684 1 N px 18 -0.731684 2 N px Vector 17 Occ=0.000000D+00 E= 1.125266D+00 Symmetry=b1u - MO Center= -1.0D-17, -2.5D-17, -6.4D-16, r^2= 1.2D+00 + MO Center= 1.1D-18, -1.5D-17, -3.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.760192 1 N pz 20 0.760192 2 N pz - 17 -0.461666 2 N s 3 0.461666 1 N s - 9 -0.285877 1 N pz 23 -0.285877 2 N pz + 17 -0.461667 2 N s 3 0.461667 1 N s + 9 -0.285876 1 N pz 23 -0.285876 2 N pz 12 -0.227063 1 N d 0 26 0.227063 2 N d 0 16 0.202592 2 N s 2 -0.202592 1 N s @@ -4834,8 +4831,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 30.820462667663 0.000000000000 0.000000000000 - 0.000000000000 30.820462667663 0.000000000000 + 30.820457343045 0.000000000000 0.000000000000 + 0.000000000000 30.820457343045 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -4854,18 +4851,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 0.000000 0.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 2 2 0 0 -7.571931 0.000000 0.000000 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.571931 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.675959 0.000000 15.406853 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -8.675959 0.000000 15.406850 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values @@ -4882,17 +4879,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of operator matrices in core: 30 Half-transformed integrals produced - Pass: 1 Index range: 3 - 7 Time: 0.13 + Pass: 1 Index range: 3 - 7 Time: 0.19 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.951926792646759 - MP2 Corr. energy: -0.310117890129531 - Total MP2 energy: -109.262044682776293 + Reference energy: -108.951926813014043 + MP2 Corr. energy: -0.310117860652587 + Total MP2 energy: -109.262044673666625 **************************************************************************** - the segmented parallel ccsd program: 16 nodes + the segmented parallel ccsd program: 8 nodes **************************************************************************** @@ -4911,10 +4908,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ***** ccsd parameters ***** iprt = 0 - convi = 0.100E-06 + convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 13104596 + memory 183498196 Restarting from old vector in ./n2.t2 @@ -4923,41 +4920,47 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3121260983 -3.121D-01 2.181D-02 0.55 0.00 0.49 - 2 -0.3123711683 -2.451D-04 1.380D-03 0.55 0.00 0.49 - 3 -0.3121401889 2.310D-04 1.052D-03 0.60 0.00 0.49 - 4 -0.3121260199 1.417D-05 1.781D-04 0.56 0.00 0.50 - 5 -0.3120999716 2.605D-05 1.147D-05 0.56 0.00 0.50 - 6 -0.3120981572 1.814D-06 7.533D-06 0.56 0.00 0.50 - 7 -0.3120976439 5.133D-07 8.688D-07 0.56 0.00 0.50 - 8 -0.3120975735 7.036D-08 4.133D-08 0.55 0.00 0.49 + 1 -0.3146158757 -3.146D-01 1.398D-01 0.31 0.00 0.27 + 2 -0.3056696658 8.946D-03 2.526D-02 0.30 0.00 0.26 + 3 -0.3121411714 -6.472D-03 1.243D-02 0.31 0.00 0.27 + 4 -0.3119241986 2.170D-04 3.711D-03 0.30 0.00 0.26 + 5 -0.3121281400 -2.039D-04 7.014D-04 0.31 0.00 0.26 + 6 -0.3121060800 2.206D-05 1.600D-04 0.31 0.00 0.27 + 7 -0.3121013502 4.730D-06 3.126D-05 0.31 0.00 0.26 + 8 -0.3120986331 2.717D-06 1.514D-05 0.31 0.00 0.27 + 9 -0.3120977161 9.170D-07 3.917D-06 0.31 0.00 0.26 + 10 -0.3120976535 6.259D-08 1.177D-06 0.31 0.00 0.27 + 11 -0.3120975372 1.163D-07 5.805D-07 0.31 0.00 0.26 + 12 -0.3120975326 4.606D-09 1.203D-07 0.30 0.00 0.26 + 13 -0.3120975187 1.395D-08 6.755D-08 0.30 0.00 0.26 + 14 -0.3120975173 1.320D-09 6.550D-10 0.30 0.00 0.26 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.951926792646759 - CCSD corr. energy: -0.312097573533546 - Total CCSD energy: -109.264024366180301 + Reference energy: -108.951926813014043 + CCSD corr. energy: -0.312097517346037 + Total CCSD energy: -109.264024330360065 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.05 0.05 0.05 0.05 0.00 - iterdrv 1 0.66 0.66 0.66 0.66 0.00 - pampt 8 0.10 0.10 0.10 0.10 0.00 - t2pm 8 0.03 0.03 0.03 0.03 0.00 - sxy 8 1.97 1.91 2.04 2.35 0.00 - t2eri 3120 0.31 0.26 0.31 0.33 0.00 - idx1 3120 0.31 0.26 0.31 0.33 0.00 - idx2 40 0.07 0.03 0.05 0.07 0.00 - idx34 8 0.00 0.00 0.00 0.00 0.00 - ht2pm 8 0.06 0.06 0.06 0.06 0.00 - itm 8 0.35 0.35 0.35 0.35 0.00 - pdiis 8 0.01 0.00 0.00 0.01 0.00 - Total 3.92 3.88 3.97 4.16 0.00 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.18 0.18 0.18 0.18 0.00 + pampt 14 0.06 0.06 0.06 0.07 0.00 + t2pm 14 0.05 0.05 0.05 0.05 0.00 + sxy 14 3.40 3.36 3.39 3.40 0.00 + t2eri 9750 0.07 0.07 0.07 0.08 0.00 + idx1 9750 0.04 0.04 0.04 0.05 0.00 + idx2 125 0.12 0.12 0.13 0.15 0.00 + idx34 14 0.01 0.00 0.00 0.01 0.00 + ht2pm 14 0.04 0.04 0.04 0.04 0.00 + itm 14 0.41 0.41 0.41 0.41 0.00 + pdiis 14 0.00 0.00 0.00 0.00 0.00 + Total 4.41 4.40 4.40 4.41 0.00 Line search: step= 1.00 grad=-1.7D-03 hess= 9.7D-04 energy= -109.264024 mode=downhill - new step= 0.89 predicted energy= -109.264037 + new step= 0.88 predicted energy= -109.264037 -------- Step 1 @@ -4971,8 +4974,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 n 7.0000 0.00000000 0.00000000 -0.55625599 - 2 n 7.0000 0.00000000 0.00000000 0.55625599 + 1 n 7.0000 0.00000000 0.00000000 -0.55625644 + 2 n 7.0000 0.00000000 0.00000000 0.55625644 Atomic Mass ----------- @@ -4980,7 +4983,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 n 14.003070 - Effective nuclear repulsion energy (a.u.) 23.3073314120 + Effective nuclear repulsion energy (a.u.) 23.3073124822 Nuclear Dipole moment (a.u.) ---------------------------- @@ -5045,7 +5048,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b3u 3 - Forming initial guess at 72.7s + Forming initial guess at 70.2s Loading old vectors from job with title : @@ -5065,11 +5068,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u - Starting SCF solution at 72.8s + Starting SCF solution at 70.2s @@ -5085,9 +5088,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -5096,25 +5099,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9514297147 7.37D-03 3.55D-03 46.8 - 2 -108.9514337382 1.34D-05 5.79D-06 46.9 - 3 -108.9514337382 6.81D-10 3.59D-10 47.1 + 1 -108.9514295077 7.37D-03 3.55D-03 31.0 + 2 -108.9514335347 1.34D-05 5.79D-06 31.0 + 3 -108.9514335347 6.81D-10 3.59D-10 31.1 movecs_lock 6 5 movecs_lock 7 6 movecs_lock 5 7 - movecs_lock 9 8 - movecs_lock 8 9 + movecs_lock 13 12 + movecs_lock 12 13 Final RHF results ------------------ - Total SCF energy = -108.951433738170 - One-electron energy = -193.623347658522 - Two-electron energy = 61.364582508345 - Nuclear repulsion energy = 23.307331412007 + Total SCF energy = -108.951433534692 + One-electron energy = -193.623310624504 + Two-electron energy = 61.364564607587 + Nuclear repulsion energy = 23.307312482225 - Time for solution = 0.6s + Time for solution = 0.4s @@ -5130,7 +5133,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u Final eigenvalues @@ -5159,127 +5162,127 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568799D+01 Symmetry=b1u - MO Center= 3.0D-24, 7.4D-24, 4.2D-18, r^2= 3.3D-01 + MO Center= 8.6D-21, 7.2D-21, 1.2D-16, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.708308 1 N s 15 -0.708308 2 N s + 15 0.708308 2 N s 1 -0.708308 1 N s - Vector 3 Occ=2.000000D+00 E=-1.460301D+00 Symmetry=ag - MO Center= -1.2D-34, -8.7D-35, 8.3D-19, r^2= 4.5D-01 + Vector 3 Occ=2.000000D+00 E=-1.460300D+00 Symmetry=ag + MO Center= -3.7D-23, -2.6D-21, 8.8D-18, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.334347 2 N s 2 0.334347 1 N s + 2 0.334347 1 N s 16 0.334347 2 N s 6 0.214294 1 N pz 20 -0.214294 2 N pz - 3 0.197869 1 N s 17 0.197869 2 N s + 17 0.197870 2 N s 3 0.197870 1 N s - Vector 4 Occ=2.000000D+00 E=-7.788913D-01 Symmetry=b1u - MO Center= 8.0D-22, 2.0D-21, -1.1D-16, r^2= 1.3D+00 + Vector 4 Occ=2.000000D+00 E=-7.788916D-01 Symmetry=b1u + MO Center= -4.7D-21, -9.3D-21, -4.0D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422413 1 N s 17 -0.422413 2 N s 16 -0.329722 2 N s 2 0.329722 1 N s - 6 -0.213025 1 N pz 20 -0.213025 2 N pz + 6 -0.213024 1 N pz 20 -0.213024 2 N pz - Vector 5 Occ=2.000000D+00 E=-6.019385D-01 Symmetry=b3u - MO Center= -1.2D-34, -1.4D-37, -2.1D-17, r^2= 9.2D-01 + Vector 5 Occ=2.000000D+00 E=-6.019381D-01 Symmetry=b3u + MO Center= -7.0D-21, 5.0D-32, -8.5D-18, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.425307 1 N px 18 0.425307 2 N px - 7 0.260198 1 N px 21 0.260198 2 N px + 4 0.425306 1 N px 18 0.425306 2 N px + 7 0.260199 1 N px 21 0.260199 2 N px - Vector 6 Occ=2.000000D+00 E=-6.019385D-01 Symmetry=b2u - MO Center= 2.2D-37, -4.1D-35, 2.5D-17, r^2= 9.2D-01 + Vector 6 Occ=2.000000D+00 E=-6.019381D-01 Symmetry=b2u + MO Center= -9.8D-31, 1.6D-18, -1.3D-18, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.425307 1 N py 19 0.425307 2 N py - 8 0.260198 1 N py 22 0.260198 2 N py + 5 0.425306 1 N py 19 0.425306 2 N py + 8 0.260199 1 N py 22 0.260199 2 N py - Vector 7 Occ=2.000000D+00 E=-6.249202D-01 Symmetry=ag - MO Center= 9.7D-36, -1.4D-36, 4.3D-17, r^2= 1.3D+00 + Vector 7 Occ=2.000000D+00 E=-6.249201D-01 Symmetry=ag + MO Center= 7.0D-24, -1.0D-18, -3.2D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.454614 1 N pz 20 -0.454614 2 N pz - 17 -0.327444 2 N s 3 -0.327444 1 N s - 9 0.215041 1 N pz 23 -0.215041 2 N pz + 6 -0.454614 1 N pz 20 0.454614 2 N pz + 3 0.327443 1 N s 17 0.327443 2 N s + 9 -0.215041 1 N pz 23 0.215041 2 N pz - Vector 8 Occ=0.000000D+00 E= 1.678537D-01 Symmetry=b3g - MO Center= 5.4D-37, -8.1D-21, -1.8D-16, r^2= 1.4D+00 + Vector 8 Occ=0.000000D+00 E= 1.678532D-01 Symmetry=b3g + MO Center= 1.4D-32, 3.0D-19, 2.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.664868 1 N py 22 -0.664868 2 N py - 19 -0.429521 2 N py 5 0.429521 1 N py + 8 -0.664867 1 N py 22 0.664867 2 N py + 19 0.429521 2 N py 5 -0.429521 1 N py - Vector 9 Occ=0.000000D+00 E= 1.678537D-01 Symmetry=b2g - MO Center= -3.2D-21, -4.1D-37, -2.7D-17, r^2= 1.4D+00 + Vector 9 Occ=0.000000D+00 E= 1.678532D-01 Symmetry=b2g + MO Center= 5.4D-19, 1.5D-32, 5.2D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.664868 1 N px 21 -0.664868 2 N px - 18 -0.429521 2 N px 4 0.429521 1 N px + 7 -0.664867 1 N px 21 0.664867 2 N px + 18 0.429521 2 N px 4 -0.429521 1 N px - Vector 10 Occ=0.000000D+00 E= 5.896780D-01 Symmetry=b1u - MO Center= 2.8D-22, 6.9D-22, 5.5D-16, r^2= 3.2D+00 + Vector 10 Occ=0.000000D+00 E= 5.896777D-01 Symmetry=b1u + MO Center= -3.6D-20, -6.7D-20, 5.5D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.762431 1 N s 17 -3.762431 2 N s - 9 2.563256 1 N pz 23 2.563256 2 N pz + 3 3.762420 1 N s 17 -3.762420 2 N s + 9 2.563252 1 N pz 23 2.563252 2 N pz 2 0.170571 1 N s 16 -0.170571 2 N s - Vector 11 Occ=0.000000D+00 E= 8.256270D-01 Symmetry=ag - MO Center= 5.1D-32, 3.8D-32, 5.8D-16, r^2= 2.2D+00 + Vector 11 Occ=0.000000D+00 E= 8.256273D-01 Symmetry=ag + MO Center= -5.2D-22, -6.4D-19, -3.3D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.935721 2 N pz 9 -0.935721 1 N pz - 6 0.466995 1 N pz 20 -0.466995 2 N pz - 2 0.296376 1 N s 16 0.296376 2 N s - 1 0.155198 1 N s 15 0.155198 2 N s + 9 -0.935720 1 N pz 23 0.935720 2 N pz + 20 -0.466995 2 N pz 6 0.466995 1 N pz + 16 0.296376 2 N s 2 0.296376 1 N s + 15 0.155198 2 N s 1 0.155198 1 N s - Vector 12 Occ=0.000000D+00 E= 8.763433D-01 Symmetry=b2u - MO Center= -9.3D-37, 1.4D-32, -3.2D-17, r^2= 1.8D+00 + Vector 12 Occ=0.000000D+00 E= 8.763435D-01 Symmetry=b3u + MO Center= 2.5D-18, -1.7D-32, 1.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.646938 2 N px 4 0.646938 1 N px + 21 -0.620397 2 N px 7 -0.620397 1 N px + + Vector 13 Occ=0.000000D+00 E= 8.763435D-01 Symmetry=b2u + MO Center= -1.8D-35, 2.2D-21, 5.3D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.646938 1 N py 19 0.646938 2 N py - 8 -0.620397 1 N py 22 -0.620397 2 N py + 22 -0.620397 2 N py 8 -0.620397 1 N py - Vector 13 Occ=0.000000D+00 E= 8.763433D-01 Symmetry=b3u - MO Center= 1.8D-32, 3.7D-37, -7.3D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.646938 1 N px 18 0.646938 2 N px - 7 -0.620397 1 N px 21 -0.620397 2 N px - - Vector 14 Occ=0.000000D+00 E= 9.905322D-01 Symmetry=ag - MO Center= 7.4D-35, 2.4D-34, -8.7D-16, r^2= 1.8D+00 + Vector 14 Occ=0.000000D+00 E= 9.905321D-01 Symmetry=ag + MO Center= -3.0D-18, 7.9D-20, -4.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.040164 1 N s 16 1.040164 2 N s - 17 -0.935502 2 N s 3 -0.935502 1 N s + 17 -0.935503 2 N s 3 -0.935503 1 N s 15 0.427766 2 N s 1 0.427766 1 N s - 6 -0.263709 1 N pz 20 0.263709 2 N pz + 6 -0.263708 1 N pz 20 0.263708 2 N pz 9 0.180058 1 N pz 23 -0.180058 2 N pz Vector 15 Occ=0.000000D+00 E= 1.047709D+00 Symmetry=b3g - MO Center= -1.2D-44, -4.2D-24, -8.3D-18, r^2= 2.0D+00 + MO Center= -7.6D-38, -1.2D-20, -2.0D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.147964 1 N py 22 -1.147964 2 N py - 19 0.731505 2 N py 5 -0.731505 1 N py + 8 -1.147964 1 N py 22 1.147964 2 N py + 5 0.731505 1 N py 19 -0.731505 2 N py Vector 16 Occ=0.000000D+00 E= 1.047709D+00 Symmetry=b2g - MO Center= -7.8D-21, -6.5D-38, -5.8D-17, r^2= 2.0D+00 + MO Center= 1.1D-21, 3.4D-37, -2.2D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.147964 1 N px 21 -1.147964 2 N px - 18 0.731505 2 N px 4 -0.731505 1 N px + 4 -0.731505 1 N px 18 0.731505 2 N px - Vector 17 Occ=0.000000D+00 E= 1.121882D+00 Symmetry=b1u - MO Center= -9.9D-18, -2.5D-17, -6.3D-16, r^2= 1.2D+00 + Vector 17 Occ=0.000000D+00 E= 1.121881D+00 Symmetry=b1u + MO Center= 1.1D-18, -1.5D-17, -2.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.760924 1 N pz 20 0.760924 2 N pz - 17 -0.429789 2 N s 3 0.429789 1 N s - 9 -0.303118 1 N pz 23 -0.303118 2 N pz - 12 -0.226417 1 N d 0 26 0.226417 2 N d 0 - 16 0.198580 2 N s 2 -0.198580 1 N s + 6 0.760925 1 N pz 20 0.760925 2 N pz + 17 -0.429776 2 N s 3 0.429776 1 N s + 9 -0.303125 1 N pz 23 -0.303125 2 N pz + 12 -0.226416 1 N d 0 26 0.226416 2 N d 0 + 16 0.198579 2 N s 2 -0.198579 1 N s center of mass @@ -5288,8 +5291,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 30.945700721890 0.000000000000 0.000000000000 - 0.000000000000 30.945700721890 0.000000000000 + 30.945750989000 0.000000000000 0.000000000000 + 0.000000000000 30.945750989000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -5307,19 +5310,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 14.000000 - 1 1 0 0 -0.000000 0.000000 0.000000 + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 -0.000000 0.000000 0.000000 - 1 0 0 1 -0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 - 2 2 0 0 -7.577698 0.000000 0.000000 + 2 2 0 0 -7.577700 0.000000 0.000000 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -7.577698 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.677518 0.000000 15.469458 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -7.577700 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -8.677519 0.000000 15.469483 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values @@ -5336,17 +5339,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of operator matrices in core: 30 Half-transformed integrals produced - Pass: 1 Index range: 3 - 7 Time: 0.13 + Pass: 1 Index range: 3 - 7 Time: 0.18 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.951433738169868 - MP2 Corr. energy: -0.310811773740880 - Total MP2 energy: -109.262245511910748 + Reference energy: -108.951433534692210 + MP2 Corr. energy: -0.310812052475530 + Total MP2 energy: -109.262245587167727 **************************************************************************** - the segmented parallel ccsd program: 16 nodes + the segmented parallel ccsd program: 8 nodes **************************************************************************** @@ -5365,10 +5368,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ***** ccsd parameters ***** iprt = 0 - convi = 0.100E-06 + convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 13104388 + memory 183497988 Restarting from old vector in ./n2.t2 @@ -5377,42 +5380,45 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3131780173 -3.132D-01 8.763D-02 0.56 0.00 0.50 - 2 -0.3111371329 2.041D-03 1.166D-02 0.55 0.00 0.49 - 3 -0.3126434661 -1.506D-03 7.301D-03 0.56 0.00 0.49 - 4 -0.3124952984 1.482D-04 3.764D-04 0.56 0.00 0.50 - 5 -0.3125997767 -1.045D-04 3.515D-05 0.55 0.00 0.49 - 6 -0.3126039490 -4.172D-06 4.159D-05 0.55 0.00 0.49 - 7 -0.3126069483 -2.999D-06 2.269D-05 0.56 0.00 0.50 - 8 -0.3126080957 -1.147D-06 7.702D-07 0.56 0.00 0.50 - 9 -0.3126083471 -2.514D-07 2.686D-07 0.55 0.00 0.49 - 10 -0.3126083893 -4.224D-08 1.808D-07 0.56 0.00 0.50 - 11 -0.3126083934 -4.095D-09 6.656D-08 0.56 0.00 0.50 + 1 -0.3169791347 -3.170D-01 2.838D-02 0.30 0.00 0.26 + 2 -0.3087782353 8.201D-03 2.804D-02 0.31 0.00 0.27 + 3 -0.3125331731 -3.755D-03 8.530D-03 0.30 0.00 0.26 + 4 -0.3122625953 2.706D-04 6.932D-04 0.30 0.00 0.26 + 5 -0.3125710003 -3.084D-04 5.033D-04 0.31 0.00 0.27 + 6 -0.3125975209 -2.652D-05 1.009D-04 0.30 0.00 0.27 + 7 -0.3126054956 -7.975D-06 9.930D-05 0.31 0.00 0.27 + 8 -0.3126080536 -2.558D-06 7.122D-06 0.30 0.00 0.26 + 9 -0.3126083988 -3.452D-07 1.144D-06 0.30 0.00 0.26 + 10 -0.3126085732 -1.744D-07 8.019D-07 0.30 0.00 0.26 + 11 -0.3126085928 -1.958D-08 4.410D-07 0.31 0.00 0.27 + 12 -0.3126086019 -9.086D-09 1.018D-08 0.30 0.00 0.26 + 13 -0.3126086009 9.861D-10 2.021D-08 0.30 0.00 0.26 + 14 -0.3126086012 -3.362D-10 6.114D-09 0.30 0.00 0.26 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.951433738169868 - CCSD corr. energy: -0.312608393413842 - Total CCSD energy: -109.264042131583716 + Reference energy: -108.951433534692210 + CCSD corr. energy: -0.312608601223212 + Total CCSD energy: -109.264042135915406 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.06 0.06 0.06 0.06 0.00 - iterdrv 1 0.84 0.84 0.85 0.85 0.00 - pampt 11 0.14 0.14 0.14 0.14 0.00 - t2pm 11 0.03 0.03 0.03 0.04 0.00 - sxy 11 3.00 2.75 2.83 3.27 0.00 - t2eri 3900 0.39 0.35 0.42 0.43 0.00 - idx1 3900 0.39 0.35 0.42 0.43 0.00 - idx2 50 0.08 0.05 0.07 0.09 0.00 - idx34 11 0.00 0.00 0.00 0.00 0.00 - ht2pm 11 0.08 0.08 0.08 0.08 0.00 - itm 11 0.42 0.42 0.42 0.42 0.00 - pdiis 11 0.01 0.01 0.01 0.01 0.00 - Total 5.45 5.30 5.34 5.61 0.00 - Reference energy -109.26404213 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.17 0.17 0.18 0.18 0.00 + pampt 14 0.06 0.06 0.06 0.06 0.00 + t2pm 14 0.05 0.05 0.05 0.05 0.00 + sxy 14 3.40 3.36 3.38 3.40 0.00 + t2eri 9594 0.07 0.07 0.07 0.08 0.00 + idx1 9594 0.04 0.04 0.04 0.05 0.00 + idx2 123 0.12 0.12 0.13 0.15 0.00 + idx34 14 0.01 0.00 0.00 0.01 0.00 + ht2pm 14 0.04 0.04 0.04 0.04 0.00 + itm 14 0.41 0.41 0.41 0.41 0.00 + pdiis 14 0.01 0.00 0.00 0.01 0.00 + Total 4.39 4.38 4.39 4.39 0.00 + Reference energy -109.26404214 Saving state for ccsd with suffix numg @@ -5461,7 +5467,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b3u 3 - Forming initial guess at 81.7s + Forming initial guess at 76.8s Loading old vectors from job with title : @@ -5481,11 +5487,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u - Starting SCF solution at 81.7s + Starting SCF solution at 76.8s @@ -5501,9 +5507,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -5512,31 +5518,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9529135447 2.46D-02 1.19D-02 53.8 - 2 -108.9529581112 4.82D-04 2.00D-04 53.9 - 3 -108.9529581247 3.04D-08 1.78D-08 54.1 - 4 -108.9529581247 4.05D-10 2.21D-10 54.2 + 1 -108.9529133805 2.46D-02 1.19D-02 35.8 + 2 -108.9529579469 4.82D-04 2.00D-04 35.8 + 3 -108.9529579604 3.04D-08 1.78D-08 35.9 + 4 -108.9529579604 4.05D-10 2.21D-10 35.9 movecs_lock 7 5 movecs_lock 5 7 - movecs_lock 9 8 - movecs_lock 8 9 movecs_lock 13 12 movecs_lock 12 13 - movecs_lock 16 15 - movecs_lock 15 16 - movecs_lock 22 21 - movecs_lock 21 22 + movecs_lock 27 26 + movecs_lock 26 27 Final RHF results ------------------ - Total SCF energy = -108.952958124652 - One-electron energy = -193.931827413810 - Two-electron energy = 61.513691243893 - Nuclear repulsion energy = 23.465178045265 + Total SCF energy = -108.952957960366 + One-electron energy = -193.931789956817 + Two-electron energy = 61.513673138236 + Nuclear repulsion energy = 23.465158858214 - Time for solution = 0.6s + Time for solution = 0.4s @@ -5552,7 +5554,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u Final eigenvalues @@ -5581,127 +5583,127 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568550D+01 Symmetry=b1u - MO Center= 3.0D-54, 5.2D-54, 1.0D-16, r^2= 3.2D-01 + MO Center= 3.0D-23, 9.3D-24, 4.4D-17, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.708350 2 N s 1 0.708350 1 N s + 15 0.708350 2 N s 1 -0.708350 1 N s Vector 3 Occ=2.000000D+00 E=-1.465793D+00 Symmetry=ag - MO Center= -1.7D-34, -1.3D-34, 2.0D-17, r^2= 4.5D-01 + MO Center= 1.2D-22, 8.6D-21, -7.6D-19, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.334218 2 N s 2 0.334218 1 N s - 6 0.216079 1 N pz 20 -0.216079 2 N pz - 3 0.195940 1 N s 17 0.195940 2 N s + 2 0.334218 1 N s 16 0.334218 2 N s + 6 0.216078 1 N pz 20 -0.216078 2 N pz + 17 0.195941 2 N s 3 0.195941 1 N s - Vector 4 Occ=2.000000D+00 E=-7.764791D-01 Symmetry=b1u - MO Center= -1.8D-21, -4.4D-21, -1.3D-16, r^2= 1.3D+00 + Vector 4 Occ=2.000000D+00 E=-7.764794D-01 Symmetry=b1u + MO Center= -9.6D-21, -2.1D-20, -6.2D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422162 1 N s 17 -0.422162 2 N s - 16 -0.328573 2 N s 2 0.328573 1 N s + 16 -0.328574 2 N s 2 0.328574 1 N s 6 -0.214502 1 N pz 20 -0.214502 2 N pz - Vector 5 Occ=2.000000D+00 E=-6.050566D-01 Symmetry=b3u - MO Center= -1.7D-34, -2.1D-37, -2.2D-17, r^2= 9.1D-01 + Vector 5 Occ=2.000000D+00 E=-6.050563D-01 Symmetry=b3u + MO Center= -1.0D-20, 7.0D-32, -8.5D-18, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.425871 1 N px 18 0.425871 2 N px 7 0.258552 1 N px 21 0.258552 2 N px - Vector 6 Occ=2.000000D+00 E=-6.050566D-01 Symmetry=b2u - MO Center= 4.3D-37, -8.4D-35, -1.9D-17, r^2= 9.1D-01 + Vector 6 Occ=2.000000D+00 E=-6.050563D-01 Symmetry=b2u + MO Center= -1.1D-30, 1.6D-18, 8.0D-18, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.425871 1 N py 19 0.425871 2 N py 8 0.258552 1 N py 22 0.258552 2 N py - Vector 7 Occ=2.000000D+00 E=-6.255865D-01 Symmetry=ag - MO Center= -1.4D-34, -1.2D-34, -4.3D-17, r^2= 1.3D+00 + Vector 7 Occ=2.000000D+00 E=-6.255864D-01 Symmetry=ag + MO Center= 4.5D-24, -1.0D-18, -7.1D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.454435 1 N pz 20 -0.454435 2 N pz - 17 -0.329073 2 N s 3 -0.329073 1 N s - 9 0.214150 1 N pz 23 -0.214150 2 N pz + 6 -0.454435 1 N pz 20 0.454435 2 N pz + 17 0.329072 2 N s 3 0.329072 1 N s + 9 -0.214150 1 N pz 23 0.214150 2 N pz - Vector 8 Occ=0.000000D+00 E= 1.717730D-01 Symmetry=b3g - MO Center= 6.9D-42, -1.3D-22, 5.6D-17, r^2= 1.4D+00 + Vector 8 Occ=0.000000D+00 E= 1.717726D-01 Symmetry=b3g + MO Center= 1.4D-32, 3.6D-19, 7.6D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.671138 1 N py 22 -0.671138 2 N py - 19 -0.428641 2 N py 5 0.428641 1 N py + 8 -0.671137 1 N py 22 0.671137 2 N py + 19 0.428641 2 N py 5 -0.428641 1 N py - Vector 9 Occ=0.000000D+00 E= 1.717730D-01 Symmetry=b2g - MO Center= -4.9D-21, -6.1D-37, 3.1D-17, r^2= 1.4D+00 + Vector 9 Occ=0.000000D+00 E= 1.717726D-01 Symmetry=b2g + MO Center= 5.6D-19, 1.5D-32, 5.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.671138 1 N px 21 -0.671138 2 N px - 18 -0.428641 2 N px 4 0.428641 1 N px + 7 -0.671137 1 N px 21 0.671137 2 N px + 18 0.428641 2 N px 4 -0.428641 1 N px - Vector 10 Occ=0.000000D+00 E= 5.922432D-01 Symmetry=b1u - MO Center= 9.8D-25, -3.3D-36, 2.0D-15, r^2= 3.2D+00 + Vector 10 Occ=0.000000D+00 E= 5.922429D-01 Symmetry=b1u + MO Center= -5.6D-20, -1.0D-19, -4.8D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.852964 1 N s 17 -3.852964 2 N s - 9 2.598883 1 N pz 23 2.598883 2 N pz + 3 3.852953 1 N s 17 -3.852953 2 N s + 9 2.598879 1 N pz 23 2.598879 2 N pz 16 -0.169599 2 N s 2 0.169599 1 N s - Vector 11 Occ=0.000000D+00 E= 8.228215D-01 Symmetry=ag - MO Center= 5.1D-32, 3.8D-32, -1.3D-15, r^2= 2.2D+00 + Vector 11 Occ=0.000000D+00 E= 8.228218D-01 Symmetry=ag + MO Center= -4.0D-22, -6.4D-19, -3.9D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.940863 1 N pz 23 0.940863 2 N pz - 6 0.463510 1 N pz 20 -0.463510 2 N pz - 2 0.299197 1 N s 16 0.299197 2 N s - 1 0.156544 1 N s 15 0.156544 2 N s + 20 -0.463510 2 N pz 6 0.463510 1 N pz + 16 0.299197 2 N s 2 0.299197 1 N s + 15 0.156544 2 N s 1 0.156544 1 N s - Vector 12 Occ=0.000000D+00 E= 8.742819D-01 Symmetry=b2u - MO Center= -1.3D-36, 1.4D-32, -4.3D-18, r^2= 1.7D+00 + Vector 12 Occ=0.000000D+00 E= 8.742821D-01 Symmetry=b3u + MO Center= 2.5D-18, -5.4D-32, 8.3D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.644599 2 N px 4 0.644599 1 N px + 21 -0.620147 2 N px 7 -0.620147 1 N px + + Vector 13 Occ=0.000000D+00 E= 8.742821D-01 Symmetry=b2u + MO Center= 2.8D-31, 2.8D-21, 1.0D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.644599 1 N py 19 0.644599 2 N py - 8 -0.620147 1 N py 22 -0.620147 2 N py + 22 -0.620147 2 N py 8 -0.620147 1 N py - Vector 13 Occ=0.000000D+00 E= 8.742819D-01 Symmetry=b3u - MO Center= 1.8D-32, 4.9D-37, 1.3D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.644599 1 N px 18 0.644599 2 N px - 7 -0.620147 1 N px 21 -0.620147 2 N px - - Vector 14 Occ=0.000000D+00 E= 9.913819D-01 Symmetry=ag - MO Center= -1.7D-34, 2.9D-34, -9.7D-16, r^2= 1.8D+00 + Vector 14 Occ=0.000000D+00 E= 9.913818D-01 Symmetry=ag + MO Center= -3.0D-18, 8.2D-20, -1.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.039292 1 N s 16 1.039292 2 N s 17 -0.934508 2 N s 3 -0.934508 1 N s 15 0.427411 2 N s 1 0.427411 1 N s - 6 -0.266493 1 N pz 20 0.266493 2 N pz - 9 0.180869 1 N pz 23 -0.180869 2 N pz + 6 -0.266492 1 N pz 20 0.266492 2 N pz + 9 0.180868 1 N pz 23 -0.180868 2 N pz Vector 15 Occ=0.000000D+00 E= 1.049371D+00 Symmetry=b3g - MO Center= -2.7D-37, 6.5D-20, -1.0D-17, r^2= 2.0D+00 + MO Center= 1.5D-37, 2.8D-20, -5.4D-20, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.152663 1 N py 22 -1.152663 2 N py - 19 0.732099 2 N py 5 -0.732099 1 N py + 8 -1.152662 1 N py 22 1.152662 2 N py + 5 0.732099 1 N py 19 -0.732099 2 N py Vector 16 Occ=0.000000D+00 E= 1.049371D+00 Symmetry=b2g - MO Center= -4.4D-24, 4.3D-44, 2.7D-18, r^2= 2.0D+00 + MO Center= -2.4D-21, -7.5D-37, 6.6D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.152663 1 N px 21 -1.152663 2 N px - 18 0.732099 2 N px 4 -0.732099 1 N px + 7 -1.152662 1 N px 21 1.152662 2 N px + 18 -0.732099 2 N px 4 0.732099 1 N px - Vector 17 Occ=0.000000D+00 E= 1.133176D+00 Symmetry=b1u - MO Center= -9.9D-18, -2.5D-17, -6.5D-16, r^2= 1.2D+00 + Vector 17 Occ=0.000000D+00 E= 1.133175D+00 Symmetry=b1u + MO Center= 1.0D-18, -1.5D-17, -2.6D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.758396 1 N pz 20 0.758396 2 N pz - 17 -0.537528 2 N s 3 0.537528 1 N s - 9 -0.245277 1 N pz 23 -0.245277 2 N pz + 6 0.758397 1 N pz 20 0.758397 2 N pz + 17 -0.537515 2 N s 3 0.537515 1 N s + 9 -0.245284 1 N pz 23 -0.245284 2 N pz 12 -0.228527 1 N d 0 26 0.228527 2 N d 0 - 16 0.212209 2 N s 2 -0.212209 1 N s + 16 0.212207 2 N s 2 -0.212207 1 N s center of mass @@ -5710,8 +5712,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 30.530767117993 0.000000000000 0.000000000000 - 0.000000000000 30.530767117993 0.000000000000 + 30.530817046964 0.000000000000 0.000000000000 + 0.000000000000 30.530817046964 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -5730,18 +5732,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 0.000000 0.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 -0.000000 - 2 2 0 0 -7.558480 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 2 0 0 -7.558482 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -7.558480 0.000000 0.000000 + 2 0 2 0 -7.558482 0.000000 0.000000 2 0 1 1 -0.000000 0.000000 0.000000 - 2 0 0 2 -8.672240 0.000000 15.262037 + 2 0 0 2 -8.672241 0.000000 15.262062 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values @@ -5758,17 +5760,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of operator matrices in core: 30 Half-transformed integrals produced - Pass: 1 Index range: 3 - 7 Time: 0.13 + Pass: 1 Index range: 3 - 7 Time: 0.18 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.952958124651576 - MP2 Corr. energy: -0.308517168398843 - Total MP2 energy: -109.261475293050413 + Reference energy: -108.952957960366415 + MP2 Corr. energy: -0.308517443763874 + Total MP2 energy: -109.261475404130269 **************************************************************************** - the segmented parallel ccsd program: 16 nodes + the segmented parallel ccsd program: 8 nodes **************************************************************************** @@ -5787,10 +5789,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ***** ccsd parameters ***** iprt = 0 - convi = 0.100E-06 + convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 13104388 + memory 183497988 Restarting from old vector in ./n2.t2 @@ -5799,41 +5801,45 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3114417712 -3.114D-01 9.073D-02 0.56 0.00 0.50 - 2 -0.3096056733 1.836D-03 2.258D-02 0.55 0.00 0.49 - 3 -0.3109740911 -1.368D-03 2.264D-03 0.55 0.00 0.49 - 4 -0.3108214553 1.526D-04 1.478D-03 0.55 0.00 0.49 - 5 -0.3109115570 -9.010D-05 1.094D-04 0.55 0.00 0.49 - 6 -0.3109124816 -9.246D-07 2.598D-05 0.55 0.00 0.49 - 7 -0.3109139729 -1.491D-06 7.818D-06 0.55 0.00 0.49 - 8 -0.3109144358 -4.629D-07 2.062D-06 0.55 0.00 0.49 - 9 -0.3109145667 -1.309D-07 5.145D-07 0.55 0.00 0.49 - 10 -0.3109146309 -6.416D-08 8.270D-08 0.55 0.00 0.49 + 1 -0.3153919426 -3.154D-01 8.304D-02 0.31 0.00 0.26 + 2 -0.3074461622 7.946D-03 2.334D-02 0.30 0.00 0.26 + 3 -0.3107481230 -3.302D-03 4.250D-03 0.30 0.00 0.26 + 4 -0.3106348652 1.133D-04 1.708D-03 0.30 0.00 0.26 + 5 -0.3108911133 -2.562D-04 3.856D-04 0.31 0.00 0.27 + 6 -0.3109055152 -1.440D-05 1.155D-04 0.30 0.00 0.26 + 7 -0.3109124890 -6.974D-06 6.431D-05 0.30 0.00 0.26 + 8 -0.3109144047 -1.916D-06 8.523D-06 0.30 0.00 0.26 + 9 -0.3109146487 -2.439D-07 1.482D-06 0.31 0.00 0.26 + 10 -0.3109148154 -1.668D-07 6.707D-07 0.30 0.00 0.26 + 11 -0.3109148378 -2.233D-08 2.101D-07 0.30 0.00 0.26 + 12 -0.3109148443 -6.537D-09 3.300D-08 0.31 0.00 0.27 + 13 -0.3109148440 3.312D-10 1.072D-08 0.30 0.00 0.26 + 14 -0.3109148443 -2.851D-10 5.089D-09 0.31 0.00 0.27 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.952958124651576 - CCSD corr. energy: -0.310914630875012 - Total CCSD energy: -109.263872755526602 + Reference energy: -108.952957960366415 + CCSD corr. energy: -0.310914844263113 + Total CCSD energy: -109.263872804629524 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.06 0.06 0.06 0.06 0.00 - iterdrv 1 0.81 0.81 0.81 0.81 0.00 - pampt 10 0.13 0.13 0.13 0.13 0.00 - t2pm 10 0.03 0.03 0.03 0.03 0.00 - sxy 10 2.64 2.44 2.52 2.72 0.00 - t2eri 3588 0.36 0.35 0.38 0.39 0.00 - idx1 3588 0.36 0.35 0.38 0.39 0.00 - idx2 46 0.07 0.04 0.07 0.08 0.00 - idx34 10 0.00 0.00 0.00 0.00 0.00 - ht2pm 10 0.07 0.07 0.07 0.07 0.00 - itm 10 0.38 0.38 0.38 0.38 0.00 - pdiis 10 0.01 0.00 0.01 0.01 0.00 - Total 4.93 4.80 4.84 4.96 0.00 - step 1 energy -109.26387276 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.17 0.17 0.17 0.18 0.00 + pampt 14 0.06 0.06 0.06 0.06 0.00 + t2pm 14 0.05 0.05 0.05 0.05 0.00 + sxy 14 3.40 3.34 3.39 3.42 0.00 + t2eri 9750 0.07 0.06 0.07 0.08 0.00 + idx1 9750 0.04 0.04 0.04 0.05 0.00 + idx2 125 0.12 0.11 0.13 0.16 0.00 + idx34 14 0.01 0.00 0.00 0.01 0.00 + ht2pm 14 0.04 0.04 0.04 0.04 0.00 + itm 14 0.40 0.40 0.40 0.40 0.00 + pdiis 14 0.00 0.00 0.00 0.00 0.00 + Total 4.39 4.38 4.39 4.39 0.00 + step 1 energy -109.26387280 NWChem SCF Module ----------------- @@ -5873,7 +5879,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b3u 3 - Forming initial guess at 90.4s + Forming initial guess at 84.5s Loading old vectors from job with title : @@ -5893,11 +5899,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u - Starting SCF solution at 90.5s + Starting SCF solution at 84.5s @@ -5913,9 +5919,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -5924,30 +5930,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9495491577 2.43D-02 1.17D-02 60.3 - 2 -108.9495931222 4.80D-04 2.07D-04 60.3 - 3 -108.9495931345 2.08D-07 8.62D-08 60.5 - 4 -108.9495931345 8.08D-10 3.44D-10 60.6 + 1 -108.9495489171 2.43D-02 1.17D-02 40.6 + 2 -108.9495928815 4.80D-04 2.07D-04 40.6 + 3 -108.9495928939 2.08D-07 8.62D-08 40.7 + 4 -108.9495928939 8.08D-10 3.44D-10 40.7 movecs_lock 6 5 movecs_lock 7 6 movecs_lock 5 7 + movecs_lock 9 8 + movecs_lock 8 9 movecs_lock 13 12 movecs_lock 12 13 + movecs_lock 16 15 + movecs_lock 15 16 movecs_lock 22 21 movecs_lock 21 22 - movecs_lock 27 26 - movecs_lock 26 27 Final RHF results ------------------ - Total SCF energy = -108.949593134546 - One-electron energy = -193.318347622721 - Two-electron energy = 61.217160279327 - Nuclear repulsion energy = 23.151594208848 + Total SCF energy = -108.949592893888 + One-electron energy = -193.318311006003 + Two-electron energy = 61.217142580922 + Nuclear repulsion energy = 23.151575531194 - Time for solution = 0.6s + Time for solution = 0.4s @@ -5963,7 +5971,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u Final eigenvalues @@ -5992,127 +6000,127 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569047D+01 Symmetry=b1u - MO Center= 1.3D-23, 3.2D-23, 1.6D-17, r^2= 3.3D-01 + MO Center= 8.7D-21, 7.3D-21, 1.2D-16, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.708269 1 N s 15 -0.708269 2 N s + 15 0.708269 2 N s 1 -0.708269 1 N s - Vector 3 Occ=2.000000D+00 E=-1.454833D+00 Symmetry=ag - MO Center= 5.1D-35, 3.8D-35, -2.2D-17, r^2= 4.6D-01 + Vector 3 Occ=2.000000D+00 E=-1.454832D+00 Symmetry=ag + MO Center= -1.6D-22, -1.1D-20, 2.6D-18, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334466 1 N s 16 0.334466 2 N s 6 0.212502 1 N pz 20 -0.212502 2 N pz - 17 0.199811 2 N s 3 0.199811 1 N s + 17 0.199812 2 N s 3 0.199812 1 N s - Vector 4 Occ=2.000000D+00 E=-7.812895D-01 Symmetry=b1u - MO Center= -8.5D-36, -2.2D-35, 1.1D-17, r^2= 1.3D+00 + Vector 4 Occ=2.000000D+00 E=-7.812898D-01 Symmetry=b1u + MO Center= 2.7D-22, 2.6D-21, -4.3D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422659 1 N s 17 -0.422659 2 N s - 16 -0.330860 2 N s 2 0.330860 1 N s + 16 -0.330861 2 N s 2 0.330861 1 N s 6 -0.211536 1 N pz 20 -0.211536 2 N pz - Vector 5 Occ=2.000000D+00 E=-5.988618D-01 Symmetry=b3u - MO Center= -7.2D-35, -1.1D-37, -1.4D-17, r^2= 9.2D-01 + Vector 5 Occ=2.000000D+00 E=-5.988614D-01 Symmetry=b3u + MO Center= -3.9D-21, 2.9D-32, 6.0D-18, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.424753 1 N px 18 0.424753 2 N px 7 0.261826 1 N px 21 0.261826 2 N px - Vector 6 Occ=2.000000D+00 E=-5.988618D-01 Symmetry=b2u - MO Center= 9.6D-39, -1.0D-36, -3.8D-17, r^2= 9.2D-01 + Vector 6 Occ=2.000000D+00 E=-5.988614D-01 Symmetry=b2u + MO Center= -8.2D-31, 1.6D-18, 6.0D-18, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.424753 1 N py 19 0.424753 2 N py 8 0.261826 1 N py 22 0.261826 2 N py - Vector 7 Occ=2.000000D+00 E=-6.242403D-01 Symmetry=ag - MO Center= 4.6D-36, -2.8D-38, 1.1D-16, r^2= 1.3D+00 + Vector 7 Occ=2.000000D+00 E=-6.242402D-01 Symmetry=ag + MO Center= 9.1D-22, -1.0D-18, 1.2D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.454793 1 N pz 20 -0.454793 2 N pz - 17 -0.325784 2 N s 3 -0.325784 1 N s - 23 -0.215936 2 N pz 9 0.215936 1 N pz + 20 0.454793 2 N pz 6 -0.454793 1 N pz + 17 0.325784 2 N s 3 0.325784 1 N s + 23 0.215936 2 N pz 9 -0.215936 1 N pz - Vector 8 Occ=0.000000D+00 E= 1.639721D-01 Symmetry=b3g - MO Center= -2.7D-37, 4.1D-21, 9.1D-17, r^2= 1.4D+00 + Vector 8 Occ=0.000000D+00 E= 1.639716D-01 Symmetry=b3g + MO Center= 1.4D-32, 2.5D-19, -2.4D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.658744 1 N py 22 -0.658744 2 N py - 19 -0.430373 2 N py 5 0.430373 1 N py + 8 -0.658743 1 N py 22 0.658743 2 N py + 19 0.430373 2 N py 5 -0.430373 1 N py - Vector 9 Occ=0.000000D+00 E= 1.639721D-01 Symmetry=b2g - MO Center= -1.6D-21, -2.0D-37, -9.1D-17, r^2= 1.4D+00 + Vector 9 Occ=0.000000D+00 E= 1.639716D-01 Symmetry=b2g + MO Center= 5.2D-19, 1.5D-32, 7.4D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.658744 1 N px 21 -0.658744 2 N px - 18 -0.430373 2 N px 4 0.430373 1 N px + 7 -0.658743 1 N px 21 0.658743 2 N px + 18 0.430373 2 N px 4 -0.430373 1 N px - Vector 10 Occ=0.000000D+00 E= 5.869776D-01 Symmetry=b1u - MO Center= -4.5D-25, 1.7D-27, -3.1D-15, r^2= 3.2D+00 + Vector 10 Occ=0.000000D+00 E= 5.869773D-01 Symmetry=b1u + MO Center= -1.6D-20, -2.9D-20, 3.4D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.673172 1 N s 17 -3.673172 2 N s - 9 2.527406 1 N pz 23 2.527406 2 N pz + 3 3.673162 1 N s 17 -3.673162 2 N s + 9 2.527402 1 N pz 23 2.527402 2 N pz 16 -0.171587 2 N s 2 0.171587 1 N s - Vector 11 Occ=0.000000D+00 E= 8.284493D-01 Symmetry=ag - MO Center= 7.0D-35, 2.4D-38, -4.4D-16, r^2= 2.2D+00 + Vector 11 Occ=0.000000D+00 E= 8.284497D-01 Symmetry=ag + MO Center= -4.5D-22, -6.4D-19, -6.1D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.930716 1 N pz 23 -0.930716 2 N pz - 20 0.470531 2 N pz 6 -0.470531 1 N pz - 16 -0.293301 2 N s 2 -0.293301 1 N s - 1 -0.153741 1 N s 15 -0.153741 2 N s + 20 0.470532 2 N pz 6 -0.470532 1 N pz + 16 -0.293300 2 N s 2 -0.293300 1 N s + 15 -0.153741 2 N s 1 -0.153741 1 N s - Vector 12 Occ=0.000000D+00 E= 8.783594D-01 Symmetry=b2u - MO Center= -5.5D-37, -1.8D-34, 4.1D-17, r^2= 1.8D+00 + Vector 12 Occ=0.000000D+00 E= 8.783596D-01 Symmetry=b3u + MO Center= 2.5D-18, 2.2D-32, 8.4D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.649250 1 N py 19 0.649250 2 N py + 18 0.649251 2 N px 4 0.649251 1 N px + 21 -0.620648 2 N px 7 -0.620648 1 N px + + Vector 13 Occ=0.000000D+00 E= 8.783596D-01 Symmetry=b2u + MO Center= -3.0D-31, -5.2D-22, 3.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.649251 2 N py 5 0.649251 1 N py 8 -0.620648 1 N py 22 -0.620648 2 N py - Vector 13 Occ=0.000000D+00 E= 8.783594D-01 Symmetry=b3u - MO Center= -6.2D-35, 3.2D-37, -4.2D-17, r^2= 1.8D+00 + Vector 14 Occ=0.000000D+00 E= 9.897110D-01 Symmetry=ag + MO Center= -3.0D-18, 7.6D-20, -8.9D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.649250 1 N px 18 0.649250 2 N px - 7 -0.620648 1 N px 21 -0.620648 2 N px - - Vector 14 Occ=0.000000D+00 E= 9.897111D-01 Symmetry=ag - MO Center= 1.6D-34, 1.9D-34, 4.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.041100 1 N s 16 1.041100 2 N s - 3 -0.936491 1 N s 17 -0.936491 2 N s - 1 0.428153 1 N s 15 0.428153 2 N s - 20 0.260804 2 N pz 6 -0.260804 1 N pz - 23 -0.179015 2 N pz 9 0.179015 1 N pz + 16 1.041101 2 N s 2 1.041101 1 N s + 17 -0.936491 2 N s 3 -0.936491 1 N s + 15 0.428153 2 N s 1 0.428153 1 N s + 6 -0.260803 1 N pz 20 0.260803 2 N pz + 9 0.179014 1 N pz 23 -0.179014 2 N pz Vector 15 Occ=0.000000D+00 E= 1.046087D+00 Symmetry=b3g - MO Center= -5.8D-46, -4.1D-25, 2.8D-17, r^2= 2.0D+00 + MO Center= -1.6D-41, 2.8D-22, -2.3D-19, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.143321 1 N py 22 -1.143321 2 N py - 19 0.730903 2 N py 5 -0.730903 1 N py + 8 -1.143320 1 N py 22 1.143320 2 N py + 19 -0.730902 2 N py 5 0.730902 1 N py Vector 16 Occ=0.000000D+00 E= 1.046087D+00 Symmetry=b2g - MO Center= -1.9D-25, -2.7D-46, -6.9D-18, r^2= 2.0D+00 + MO Center= 3.5D-21, 1.1D-36, -1.9D-18, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.143321 1 N px 21 -1.143321 2 N px - 18 0.730903 2 N px 4 -0.730903 1 N px + 7 -1.143320 1 N px 21 1.143320 2 N px + 18 -0.730902 2 N px 4 0.730902 1 N px - Vector 17 Occ=0.000000D+00 E= 1.110756D+00 Symmetry=b1u - MO Center= -9.9D-18, -2.5D-17, -7.8D-16, r^2= 1.2D+00 + Vector 17 Occ=0.000000D+00 E= 1.110754D+00 Symmetry=b1u + MO Center= 1.1D-18, -1.5D-17, -1.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.763174 1 N pz 20 0.763174 2 N pz - 9 -0.359297 1 N pz 23 -0.359297 2 N pz - 17 -0.327345 2 N s 3 0.327345 1 N s + 9 -0.359304 1 N pz 23 -0.359304 2 N pz + 17 -0.327333 2 N s 3 0.327333 1 N s 12 -0.224211 1 N d 0 26 0.224211 2 N d 0 - 16 0.185827 2 N s 2 -0.185827 1 N s + 16 0.185826 2 N s 2 -0.185826 1 N s center of mass @@ -6121,8 +6129,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 31.363434939788 0.000000000000 0.000000000000 - 0.000000000000 31.363434939788 0.000000000000 + 31.363485545036 0.000000000000 0.000000000000 + 0.000000000000 31.363485545036 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -6142,17 +6150,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 -0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 - 2 2 0 0 -7.596729 0.000000 0.000000 - 2 1 1 0 -0.000000 0.000000 0.000000 + 2 2 0 0 -7.596731 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -7.596729 0.000000 0.000000 + 2 0 2 0 -7.596731 0.000000 0.000000 2 0 1 1 -0.000000 0.000000 0.000000 - 2 0 0 2 -8.682504 0.000000 15.678279 + 2 0 0 2 -8.682505 0.000000 15.678305 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values @@ -6169,17 +6177,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of operator matrices in core: 30 Half-transformed integrals produced - Pass: 1 Index range: 3 - 7 Time: 0.13 + Pass: 1 Index range: 3 - 7 Time: 0.18 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.949593134546173 - MP2 Corr. energy: -0.313134528514602 - Total MP2 energy: -109.262727663060775 + Reference energy: -108.949592893887881 + MP2 Corr. energy: -0.313134810676896 + Total MP2 energy: -109.262727704564778 **************************************************************************** - the segmented parallel ccsd program: 16 nodes + the segmented parallel ccsd program: 8 nodes **************************************************************************** @@ -6198,10 +6206,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ***** ccsd parameters ***** iprt = 0 - convi = 0.100E-06 + convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 13104388 + memory 183497988 Restarting from old vector in ./n2.t2 @@ -6210,51 +6218,54 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3148346583 -3.148D-01 9.995D-02 0.56 0.00 0.50 - 2 -0.3126010293 2.234D-03 2.628D-02 0.55 0.00 0.49 - 3 -0.3143251542 -1.724D-03 3.478D-03 0.56 0.00 0.50 - 4 -0.3141533264 1.718D-04 2.859D-04 0.55 0.00 0.49 - 5 -0.3142990413 -1.457D-04 3.844D-05 0.56 0.00 0.50 - 6 -0.3143015078 -2.467D-06 5.230D-05 0.56 0.00 0.50 - 7 -0.3143076899 -6.182D-06 1.043D-05 0.56 0.00 0.50 - 8 -0.3143095786 -1.889D-06 3.405D-06 0.55 0.00 0.48 - 9 -0.3143100208 -4.422D-07 8.442D-07 0.56 0.00 0.50 - 10 -0.3143101409 -1.202D-07 3.249D-07 0.56 0.00 0.50 - 11 -0.3143101498 -8.835D-09 8.804D-08 0.55 0.00 0.49 + 1 -0.3194381881 -3.194D-01 1.069D-01 0.30 0.00 0.26 + 2 -0.3091384571 1.030D-02 1.591D-02 0.30 0.00 0.26 + 3 -0.3141833133 -5.045D-03 1.893D-02 0.30 0.00 0.26 + 4 -0.3139155300 2.678D-04 2.130D-03 0.30 0.00 0.26 + 5 -0.3142603928 -3.449D-04 4.859D-04 0.31 0.00 0.27 + 6 -0.3142986456 -3.825D-05 2.001D-04 0.30 0.00 0.26 + 7 -0.3143064843 -7.839D-06 8.026D-05 0.30 0.00 0.26 + 8 -0.3143096530 -3.169D-06 1.400D-05 0.30 0.00 0.26 + 9 -0.3143100748 -4.217D-07 2.751D-06 0.30 0.00 0.26 + 10 -0.3143103297 -2.549D-07 9.065D-07 0.30 0.00 0.26 + 11 -0.3143103451 -1.545D-08 4.545D-07 0.30 0.00 0.26 + 12 -0.3143103597 -1.458D-08 7.219D-08 0.30 0.00 0.26 + 13 -0.3143103583 1.404D-09 1.260D-08 0.30 0.00 0.26 + 14 -0.3143103585 -2.001D-10 5.712D-09 0.30 0.00 0.26 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.949593134546173 - CCSD corr. energy: -0.314310149753438 - Total CCSD energy: -109.263903284299622 + Reference energy: -108.949592893887881 + CCSD corr. energy: -0.314310358524286 + Total CCSD energy: -109.263903252412152 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.06 0.06 0.06 0.06 0.00 - iterdrv 1 0.89 0.89 0.89 0.89 0.00 - pampt 11 0.14 0.14 0.14 0.14 0.00 - t2pm 11 0.04 0.04 0.04 0.04 0.00 - sxy 11 2.79 2.76 2.83 3.26 0.00 - t2eri 4212 0.42 0.35 0.42 0.43 0.00 - idx1 4212 0.42 0.35 0.42 0.43 0.00 - idx2 54 0.09 0.05 0.07 0.09 0.00 - idx34 11 0.00 0.00 0.00 0.00 0.00 - ht2pm 11 0.08 0.08 0.08 0.08 0.00 - itm 11 0.42 0.42 0.42 0.42 0.00 - pdiis 11 0.01 0.01 0.01 0.01 0.00 - Total 5.37 5.33 5.38 5.65 0.00 - step -1 energy -109.26390328 - gradient 0.001526 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.17 0.17 0.17 0.17 0.00 + pampt 14 0.06 0.06 0.06 0.06 0.00 + t2pm 14 0.05 0.05 0.05 0.05 0.00 + sxy 14 3.41 3.35 3.38 3.41 0.00 + t2eri 9282 0.07 0.07 0.07 0.08 0.00 + idx1 9282 0.04 0.04 0.04 0.05 0.00 + idx2 119 0.12 0.12 0.13 0.15 0.00 + idx34 14 0.01 0.00 0.00 0.01 0.00 + ht2pm 14 0.04 0.04 0.04 0.04 0.00 + itm 14 0.40 0.40 0.40 0.40 0.00 + pdiis 14 0.00 0.00 0.00 0.00 0.00 + Total 4.38 4.37 4.37 4.38 0.00 + step -1 energy -109.26390325 + gradient 0.001522 CCSD ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 n 0.000000 0.000000 -1.051171 0.000000 0.000000 0.001079 - 2 n 0.000000 0.000000 1.051171 0.000000 0.000000 -0.001079 + 1 n 0.000000 0.000000 -1.051172 0.000000 0.000000 0.001076 + 2 n 0.000000 0.000000 1.051172 0.000000 0.000000 -0.001076 @@ -6264,7 +6275,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -109.26404213 -7.6D-04 0.00108 0.00108 0.00946 0.01639 99.4 +@ 1 -109.26404214 -7.6D-04 0.00108 0.00108 0.00946 0.01639 92.1 @@ -6317,7 +6328,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b3u 3 - Forming initial guess at 100.5s + Forming initial guess at 94.5s Loading old vectors from job with title : @@ -6337,11 +6348,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u - Starting SCF solution at 100.5s + Starting SCF solution at 94.5s @@ -6357,9 +6368,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -6368,24 +6379,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9513443358 1.29D-03 6.20D-04 67.3 - 2 -108.9513444588 3.44D-07 2.14D-07 67.5 - 3 -108.9513444588 1.50D-10 7.10D-11 67.6 - movecs_lock 7 5 + 1 -108.9513443687 1.28D-03 6.19D-04 45.4 + 2 -108.9513444910 3.43D-07 2.13D-07 45.5 + 3 -108.9513444910 1.49D-10 7.08D-11 45.5 + movecs_lock 6 5 + movecs_lock 7 6 movecs_lock 5 7 movecs_lock 9 8 movecs_lock 8 9 + movecs_lock 16 15 + movecs_lock 15 16 Final RHF results ------------------ - Total SCF energy = -108.951344458788 - One-electron energy = -193.607182871010 - Two-electron energy = 61.356769105421 - Nuclear repulsion energy = 23.299069306802 + Total SCF energy = -108.951344491007 + One-electron energy = -193.607188674320 + Two-electron energy = 61.356771910503 + Nuclear repulsion energy = 23.299072272810 - Time for solution = 0.6s + Time for solution = 0.4s @@ -6401,7 +6415,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u Final eigenvalues @@ -6430,137 +6444,137 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568812D+01 Symmetry=b1u - MO Center= 1.3D-39, 3.5D-39, -3.8D-18, r^2= 3.3D-01 + MO Center= -1.6D-24, -5.0D-25, 8.3D-17, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.708306 1 N s 15 -0.708306 2 N s + 15 0.708306 2 N s 1 -0.708306 1 N s Vector 3 Occ=2.000000D+00 E=-1.460012D+00 Symmetry=ag - MO Center= 1.5D-49, 1.0D-49, 1.5D-17, r^2= 4.5D-01 + MO Center= -4.3D-23, -3.0D-21, 7.8D-18, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334354 1 N s 16 0.334354 2 N s 6 0.214200 1 N pz 20 -0.214200 2 N pz 17 0.197972 2 N s 3 0.197972 1 N s - Vector 4 Occ=2.000000D+00 E=-7.790181D-01 Symmetry=b1u - MO Center= 9.4D-22, 2.3D-21, -4.4D-18, r^2= 1.3D+00 + Vector 4 Occ=2.000000D+00 E=-7.790180D-01 Symmetry=b1u + MO Center= -4.5D-21, -8.7D-21, -4.5D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422426 1 N s 17 -0.422426 2 N s 16 -0.329782 2 N s 2 0.329782 1 N s 6 -0.212946 1 N pz 20 -0.212946 2 N pz - Vector 5 Occ=2.000000D+00 E=-6.017753D-01 Symmetry=b3u - MO Center= -1.1D-34, -1.4D-37, 4.2D-18, r^2= 9.2D-01 + Vector 5 Occ=2.000000D+00 E=-6.017754D-01 Symmetry=b3u + MO Center= -6.8D-21, 4.9D-32, 3.1D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.425277 1 N px 18 0.425277 2 N px 7 0.260285 1 N px 21 0.260285 2 N px - Vector 6 Occ=2.000000D+00 E=-6.017753D-01 Symmetry=b2u - MO Center= 2.1D-37, -3.9D-35, 5.0D-18, r^2= 9.2D-01 + Vector 6 Occ=2.000000D+00 E=-6.017754D-01 Symmetry=b2u + MO Center= -9.7D-31, 1.6D-18, -2.6D-18, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.425277 1 N py 19 0.425277 2 N py 8 0.260285 1 N py 22 0.260285 2 N py Vector 7 Occ=2.000000D+00 E=-6.248847D-01 Symmetry=ag - MO Center= 1.1D-35, 6.7D-36, 1.8D-16, r^2= 1.3D+00 + MO Center= 5.5D-23, -1.0D-18, 8.1D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.454624 1 N pz 20 -0.454624 2 N pz - 17 -0.327357 2 N s 3 -0.327357 1 N s - 9 0.215088 1 N pz 23 -0.215088 2 N pz + 6 -0.454624 1 N pz 20 0.454624 2 N pz + 17 0.327357 2 N s 3 0.327357 1 N s + 23 0.215088 2 N pz 9 -0.215088 1 N pz - Vector 8 Occ=0.000000D+00 E= 1.676481D-01 Symmetry=b3g - MO Center= 5.2D-37, -7.9D-21, -3.7D-17, r^2= 1.4D+00 + Vector 8 Occ=0.000000D+00 E= 1.676482D-01 Symmetry=b3g + MO Center= 1.4D-32, 3.0D-19, -7.7D-19, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.664542 1 N py 22 -0.664542 2 N py - 19 -0.429567 2 N py 5 0.429567 1 N py + 8 -0.664542 1 N py 22 0.664542 2 N py + 19 0.429567 2 N py 5 -0.429567 1 N py - Vector 9 Occ=0.000000D+00 E= 1.676481D-01 Symmetry=b2g - MO Center= 1.3D-24, 3.5D-44, 8.3D-20, r^2= 1.4D+00 + Vector 9 Occ=0.000000D+00 E= 1.676482D-01 Symmetry=b2g + MO Center= 5.4D-19, 1.5D-32, 2.5D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.664542 1 N px 21 -0.664542 2 N px - 18 -0.429567 2 N px 4 0.429567 1 N px + 7 -0.664542 1 N px 21 0.664542 2 N px + 18 0.429567 2 N px 4 -0.429567 1 N px - Vector 10 Occ=0.000000D+00 E= 5.895390D-01 Symmetry=b1u - MO Center= 3.0D-22, 7.6D-22, -2.3D-15, r^2= 3.2D+00 + Vector 10 Occ=0.000000D+00 E= 5.895391D-01 Symmetry=b1u + MO Center= -3.5D-20, -6.5D-20, -6.2D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.757694 1 N s 17 -3.757694 2 N s - 9 2.561372 1 N pz 23 2.561372 2 N pz + 17 -3.757696 2 N s 3 3.757696 1 N s + 9 2.561373 1 N pz 23 2.561373 2 N pz 16 -0.170623 2 N s 2 0.170623 1 N s Vector 11 Occ=0.000000D+00 E= 8.257753D-01 Symmetry=ag - MO Center= 5.1D-32, 3.8D-32, -1.3D-16, r^2= 2.2D+00 + MO Center= -5.2D-22, -6.4D-19, 4.1D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.935453 2 N pz 9 -0.935453 1 N pz - 6 0.467180 1 N pz 20 -0.467180 2 N pz - 2 0.296220 1 N s 16 0.296220 2 N s - 1 0.155124 1 N s 15 0.155124 2 N s + 20 -0.467180 2 N pz 6 0.467180 1 N pz + 16 0.296220 2 N s 2 0.296220 1 N s + 15 0.155124 2 N s 1 0.155124 1 N s - Vector 12 Occ=0.000000D+00 E= 8.764507D-01 Symmetry=b2u - MO Center= -9.1D-37, 1.4D-32, 3.6D-17, r^2= 1.8D+00 + Vector 12 Occ=0.000000D+00 E= 8.764507D-01 Symmetry=b3u + MO Center= 2.5D-18, -1.5D-32, 9.3D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.647061 1 N py 19 0.647061 2 N py + 18 0.647061 2 N px 4 0.647061 1 N px + 21 -0.620410 2 N px 7 -0.620410 1 N px + + Vector 13 Occ=0.000000D+00 E= 8.764507D-01 Symmetry=b2u + MO Center= -1.5D-32, 2.0D-21, 3.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.647061 2 N py 5 0.647061 1 N py 8 -0.620410 1 N py 22 -0.620410 2 N py - Vector 13 Occ=0.000000D+00 E= 8.764507D-01 Symmetry=b3u - MO Center= 1.8D-32, 3.6D-37, 3.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.647061 1 N px 18 0.647061 2 N px - 7 -0.620410 1 N px 21 -0.620410 2 N px - Vector 14 Occ=0.000000D+00 E= 9.904882D-01 Symmetry=ag - MO Center= 1.3D-34, 2.1D-34, -7.5D-16, r^2= 1.8D+00 + MO Center= -3.0D-18, 7.9D-20, 1.7D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.040211 1 N s 16 1.040211 2 N s - 17 -0.935555 2 N s 3 -0.935555 1 N s - 15 0.427786 2 N s 1 0.427786 1 N s + 16 1.040211 2 N s 2 1.040211 1 N s + 3 -0.935555 1 N s 17 -0.935555 2 N s + 1 0.427786 1 N s 15 0.427786 2 N s 6 -0.263559 1 N pz 20 0.263559 2 N pz - 9 0.180009 1 N pz 23 -0.180009 2 N pz + 23 -0.180009 2 N pz 9 0.180009 1 N pz Vector 15 Occ=0.000000D+00 E= 1.047622D+00 Symmetry=b3g - MO Center= 1.5D-38, -3.4D-21, 8.6D-18, r^2= 2.0D+00 + MO Center= -4.8D-43, 5.2D-22, -4.1D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.147718 1 N py 22 -1.147718 2 N py - 19 0.731473 2 N py 5 -0.731473 1 N py + 8 -1.147718 1 N py 22 1.147718 2 N py + 5 0.731473 1 N py 19 -0.731473 2 N py Vector 16 Occ=0.000000D+00 E= 1.047622D+00 Symmetry=b2g - MO Center= -9.2D-21, -7.7D-38, -1.2D-16, r^2= 2.0D+00 + MO Center= 1.5D-21, 3.9D-37, -9.9D-19, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.147718 1 N px 21 -1.147718 2 N px - 18 0.731473 2 N px 4 -0.731473 1 N px + 7 -1.147718 1 N px 21 1.147718 2 N px + 4 0.731473 1 N px 18 -0.731473 2 N px - Vector 17 Occ=0.000000D+00 E= 1.121291D+00 Symmetry=b1u - MO Center= -9.9D-18, -2.5D-17, -8.6D-16, r^2= 1.2D+00 + Vector 17 Occ=0.000000D+00 E= 1.121292D+00 Symmetry=b1u + MO Center= 1.1D-18, -1.5D-17, -2.6D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.761050 1 N pz 20 0.761050 2 N pz - 17 -0.424258 2 N s 3 0.424258 1 N s - 9 -0.306121 1 N pz 23 -0.306121 2 N pz + 17 -0.424260 2 N s 3 0.424260 1 N s + 9 -0.306119 1 N pz 23 -0.306119 2 N pz 12 -0.226303 1 N d 0 26 0.226303 2 N d 0 16 0.197886 2 N s 2 -0.197886 1 N s center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.00000000 + x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ - 30.967651982220 0.000000000000 0.000000000000 - 0.000000000000 30.967651982220 0.000000000000 + 30.967644097759 0.000000000000 0.000000000000 + 0.000000000000 30.967644097759 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -6578,19 +6592,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 14.000000 - 1 1 0 0 -0.000000 0.000000 0.000000 + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 -0.000000 0.000000 0.000000 - 1 0 0 1 -0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 -0.000000 2 2 0 0 -7.578706 0.000000 0.000000 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.578706 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.677788 0.000000 15.480431 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -8.677788 0.000000 15.480427 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values @@ -6607,17 +6621,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of operator matrices in core: 30 Half-transformed integrals produced - Pass: 1 Index range: 3 - 7 Time: 0.13 + Pass: 1 Index range: 3 - 7 Time: 0.19 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.951344458787779 - MP2 Corr. energy: -0.310933512511523 - Total MP2 energy: -109.262277971299305 + Reference energy: -108.951344491007029 + MP2 Corr. energy: -0.310933468779034 + Total MP2 energy: -109.262277959786068 **************************************************************************** - the segmented parallel ccsd program: 16 nodes + the segmented parallel ccsd program: 8 nodes **************************************************************************** @@ -6636,10 +6650,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ***** ccsd parameters ***** iprt = 0 - convi = 0.100E-06 + convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 13104596 + memory 183498196 Restarting from old vector in ./n2.t2 @@ -6648,37 +6662,44 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3126975721 -3.127D-01 3.371D-04 0.56 0.00 0.50 - 2 -0.3126922556 5.316D-06 2.347D-05 0.55 0.00 0.49 - 3 -0.3126970763 -4.821D-06 2.576D-05 0.56 0.00 0.50 - 4 -0.3126973284 -2.521D-07 3.552D-06 0.55 0.00 0.49 - 5 -0.3126978548 -5.264D-07 7.941D-07 0.55 0.00 0.49 - 6 -0.3126978936 -3.883D-08 2.586D-07 0.55 0.00 0.49 - 7 -0.3126979035 -9.882D-09 2.167D-08 0.55 0.00 0.49 + 1 -0.3136533723 -3.137D-01 1.035D-01 0.30 0.00 0.26 + 2 -0.3085104436 5.143D-03 2.587D-02 0.31 0.00 0.26 + 3 -0.3124602626 -3.950D-03 3.026D-03 0.30 0.00 0.26 + 4 -0.3123534568 1.068D-04 7.064D-04 0.30 0.00 0.26 + 5 -0.3126801094 -3.267D-04 1.240D-04 0.30 0.00 0.26 + 6 -0.3126899918 -9.882D-06 1.488D-04 0.30 0.00 0.26 + 7 -0.3126955662 -5.574D-06 8.530D-05 0.31 0.00 0.27 + 8 -0.3126974355 -1.869D-06 1.170D-05 0.30 0.00 0.26 + 9 -0.3126975824 -1.469D-07 2.616D-06 0.30 0.00 0.26 + 10 -0.3126978306 -2.482D-07 8.434D-07 0.30 0.00 0.26 + 11 -0.3126978483 -1.766D-08 3.512D-07 0.30 0.00 0.26 + 12 -0.3126978705 -2.219D-08 3.684D-08 0.30 0.00 0.26 + 13 -0.3126978720 -1.495D-09 1.156D-08 0.30 0.00 0.26 + 14 -0.3126978733 -1.316D-09 7.888D-09 0.30 0.00 0.26 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.951344458787779 - CCSD corr. energy: -0.312697903486636 - Total CCSD energy: -109.264042362274427 + Reference energy: -108.951344491007029 + CCSD corr. energy: -0.312697873281051 + Total CCSD energy: -109.264042364288084 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.05 0.05 0.06 0.06 0.00 - iterdrv 1 0.58 0.58 0.58 0.58 0.00 - pampt 7 0.09 0.09 0.09 0.09 0.00 - t2pm 7 0.02 0.02 0.02 0.02 0.00 - sxy 7 1.77 1.72 1.77 1.94 0.00 - t2eri 2652 0.27 0.24 0.27 0.28 0.00 - idx1 2652 0.27 0.24 0.27 0.27 0.00 - idx2 34 0.05 0.03 0.05 0.05 0.00 - idx34 7 0.00 0.00 0.00 0.00 0.00 - ht2pm 7 0.05 0.05 0.05 0.05 0.00 - itm 7 0.27 0.27 0.27 0.27 0.00 - pdiis 7 0.00 0.00 0.00 0.00 0.00 - Total 3.44 3.41 3.43 3.53 0.00 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.18 0.18 0.18 0.18 0.00 + pampt 14 0.06 0.06 0.06 0.06 0.00 + t2pm 14 0.05 0.05 0.05 0.05 0.00 + sxy 14 3.41 3.34 3.37 3.41 0.00 + t2eri 8970 0.07 0.06 0.07 0.08 0.00 + idx1 8970 0.04 0.04 0.04 0.05 0.00 + idx2 115 0.11 0.11 0.13 0.15 0.00 + idx34 14 0.01 0.00 0.00 0.01 0.00 + ht2pm 14 0.04 0.04 0.04 0.04 0.00 + itm 14 0.41 0.41 0.41 0.41 0.00 + pdiis 14 0.01 0.00 0.00 0.01 0.00 + Total 4.39 4.37 4.38 4.39 0.00 Line search: step= 1.00 grad=-8.0D-07 hess= 5.7D-07 energy= -109.264042 mode=downhill new step= 0.70 predicted energy= -109.264042 @@ -6695,8 +6716,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 n 7.0000 0.00000000 0.00000000 -0.55639425 - 2 n 7.0000 0.00000000 0.00000000 0.55639425 + 1 n 7.0000 0.00000000 0.00000000 -0.55639407 + 2 n 7.0000 0.00000000 0.00000000 0.55639407 Atomic Mass ----------- @@ -6704,13 +6725,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 n 14.003070 - Effective nuclear repulsion energy (a.u.) 23.3015394265 + Effective nuclear repulsion energy (a.u.) 23.3015469176 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- @@ -6769,7 +6790,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b3u 3 - Forming initial guess at 108.7s + Forming initial guess at 105.1s Loading old vectors from job with title : @@ -6789,11 +6810,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u - Starting SCF solution at 108.8s + Starting SCF solution at 105.1s @@ -6809,9 +6830,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -6820,29 +6841,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9513712382 3.85D-04 1.85D-04 72.1 - 2 -108.9513712492 1.01D-07 5.88D-08 72.3 - 3 -108.9513712492 2.34D-10 1.22D-10 72.4 + 1 -108.9513713193 3.86D-04 1.86D-04 50.2 + 2 -108.9513713303 1.01D-07 5.89D-08 50.2 + 3 -108.9513713303 2.34D-10 1.22D-10 50.3 movecs_lock 6 5 movecs_lock 7 6 movecs_lock 5 7 movecs_lock 9 8 movecs_lock 8 9 - movecs_lock 13 12 - movecs_lock 12 13 movecs_lock 16 15 movecs_lock 15 16 + movecs_lock 22 21 + movecs_lock 21 22 Final RHF results ------------------ - Total SCF energy = -108.951371249198 - One-electron energy = -193.612015841878 - Two-electron energy = 61.359105166156 - Nuclear repulsion energy = 23.301539426524 + Total SCF energy = -108.951371330317 + One-electron energy = -193.612030498452 + Two-electron energy = 61.359112250547 + Nuclear repulsion energy = 23.301546917588 - Time for solution = 0.5s + Time for solution = 0.4s @@ -6858,7 +6879,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u Final eigenvalues @@ -6887,127 +6908,127 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568808D+01 Symmetry=b1u - MO Center= -6.2D-41, -1.5D-40, 8.0D-17, r^2= 3.3D-01 + MO Center= -1.1D-24, -3.5D-25, 4.4D-17, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.708307 1 N s 15 -0.708307 2 N s + 15 -0.708307 2 N s 1 0.708307 1 N s - Vector 3 Occ=2.000000D+00 E=-1.460098D+00 Symmetry=ag - MO Center= 1.0D-51, 7.0D-52, 2.7D-17, r^2= 4.5D-01 + Vector 3 Occ=2.000000D+00 E=-1.460099D+00 Symmetry=ag + MO Center= -4.1D-23, -2.9D-21, -1.5D-17, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334352 1 N s 16 0.334352 2 N s 6 0.214228 1 N pz 20 -0.214228 2 N pz 17 0.197941 2 N s 3 0.197941 1 N s - Vector 4 Occ=2.000000D+00 E=-7.789802D-01 Symmetry=b1u - MO Center= -2.2D-36, -5.6D-36, 2.3D-17, r^2= 1.3D+00 + Vector 4 Occ=2.000000D+00 E=-7.789800D-01 Symmetry=b1u + MO Center= -4.5D-21, -8.9D-21, -3.3D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422422 1 N s 17 -0.422422 2 N s 16 -0.329764 2 N s 2 0.329764 1 N s 6 -0.212970 1 N pz 20 -0.212970 2 N pz - Vector 5 Occ=2.000000D+00 E=-6.018241D-01 Symmetry=b3u - MO Center= -1.3D-34, -1.4D-37, 3.1D-17, r^2= 9.2D-01 + Vector 5 Occ=2.000000D+00 E=-6.018242D-01 Symmetry=b3u + MO Center= -6.9D-21, 4.9D-32, 3.7D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.425286 1 N px 18 0.425286 2 N px 7 0.260259 1 N px 21 0.260259 2 N px - Vector 6 Occ=2.000000D+00 E=-6.018241D-01 Symmetry=b2u - MO Center= 2.1D-37, -4.0D-35, 3.1D-17, r^2= 9.2D-01 + Vector 6 Occ=2.000000D+00 E=-6.018242D-01 Symmetry=b2u + MO Center= -9.8D-31, 1.6D-18, 3.0D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.425286 1 N py 19 0.425286 2 N py 8 0.260259 1 N py 22 0.260259 2 N py - Vector 7 Occ=2.000000D+00 E=-6.248953D-01 Symmetry=ag - MO Center= 9.0D-36, 7.0D-36, -2.1D-17, r^2= 1.3D+00 + Vector 7 Occ=2.000000D+00 E=-6.248954D-01 Symmetry=ag + MO Center= 4.0D-23, -1.0D-18, -8.5D-18, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.454621 1 N pz 20 -0.454621 2 N pz - 17 -0.327383 2 N s 3 -0.327383 1 N s - 9 0.215074 1 N pz 23 -0.215074 2 N pz + 6 -0.454621 1 N pz 20 0.454621 2 N pz + 3 0.327383 1 N s 17 0.327383 2 N s + 9 -0.215074 1 N pz 23 0.215074 2 N pz - Vector 8 Occ=0.000000D+00 E= 1.677096D-01 Symmetry=b3g - MO Center= 4.2D-39, -6.4D-23, -1.6D-16, r^2= 1.4D+00 + Vector 8 Occ=0.000000D+00 E= 1.677098D-01 Symmetry=b3g + MO Center= 1.4D-32, 3.0D-19, -9.6D-20, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.664639 1 N py 22 -0.664639 2 N py - 19 -0.429553 2 N py 5 0.429553 1 N py + 8 -0.664640 1 N py 22 0.664640 2 N py + 19 0.429553 2 N py 5 -0.429553 1 N py - Vector 9 Occ=0.000000D+00 E= 1.677096D-01 Symmetry=b2g - MO Center= -2.5D-23, -3.2D-39, -8.4D-17, r^2= 1.4D+00 + Vector 9 Occ=0.000000D+00 E= 1.677098D-01 Symmetry=b2g + MO Center= 5.4D-19, 1.5D-32, 2.5D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.664639 1 N px 21 -0.664639 2 N px - 18 -0.429553 2 N px 4 0.429553 1 N px + 7 -0.664640 1 N px 21 0.664640 2 N px + 18 0.429553 2 N px 4 -0.429553 1 N px - Vector 10 Occ=0.000000D+00 E= 5.895806D-01 Symmetry=b1u - MO Center= 4.0D-29, 1.0D-28, -3.3D-16, r^2= 3.2D+00 + Vector 10 Occ=0.000000D+00 E= 5.895808D-01 Symmetry=b1u + MO Center= -3.5D-20, -6.5D-20, 3.7D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.759110 1 N s 17 -3.759110 2 N s - 9 2.561936 1 N pz 23 2.561936 2 N pz - 16 -0.170608 2 N s 2 0.170608 1 N s + 3 3.759114 1 N s 17 -3.759114 2 N s + 9 2.561937 1 N pz 23 2.561937 2 N pz + 16 -0.170607 2 N s 2 0.170607 1 N s - Vector 11 Occ=0.000000D+00 E= 8.257310D-01 Symmetry=ag - MO Center= 5.1D-32, 3.8D-32, 6.0D-16, r^2= 2.2D+00 + Vector 11 Occ=0.000000D+00 E= 8.257308D-01 Symmetry=ag + MO Center= -5.2D-22, -6.4D-19, -1.1D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.935533 2 N pz 9 -0.935533 1 N pz - 6 0.467124 1 N pz 20 -0.467124 2 N pz - 2 0.296267 1 N s 16 0.296267 2 N s - 1 0.155146 1 N s 15 0.155146 2 N s + 9 0.935533 1 N pz 23 -0.935533 2 N pz + 20 0.467124 2 N pz 6 -0.467124 1 N pz + 16 -0.296267 2 N s 2 -0.296267 1 N s + 15 -0.155146 2 N s 1 -0.155146 1 N s - Vector 12 Occ=0.000000D+00 E= 8.764186D-01 Symmetry=b2u - MO Center= -9.2D-37, 1.4D-32, 9.1D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.647024 1 N py 19 0.647024 2 N py - 8 -0.620406 1 N py 22 -0.620406 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.764186D-01 Symmetry=b3u - MO Center= 1.8D-32, 2.9D-42, 4.5D-17, r^2= 1.8D+00 + Vector 12 Occ=0.000000D+00 E= 8.764185D-01 Symmetry=b3u + MO Center= 2.5D-18, -1.6D-32, 4.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647024 1 N px 18 0.647024 2 N px - 7 -0.620406 1 N px 21 -0.620406 2 N px + 21 -0.620406 2 N px 7 -0.620406 1 N px - Vector 14 Occ=0.000000D+00 E= 9.905013D-01 Symmetry=ag - MO Center= 1.2D-36, 2.2D-34, 1.3D-17, r^2= 1.8D+00 + Vector 13 Occ=0.000000D+00 E= 8.764185D-01 Symmetry=b2u + MO Center= -1.1D-32, 2.1D-21, 4.2D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.040197 1 N s 16 1.040197 2 N s - 17 -0.935539 2 N s 3 -0.935539 1 N s - 1 0.427780 1 N s 15 0.427780 2 N s + 19 0.647024 2 N py 5 0.647024 1 N py + 8 -0.620406 1 N py 22 -0.620406 2 N py + + Vector 14 Occ=0.000000D+00 E= 9.905014D-01 Symmetry=ag + MO Center= -3.0D-18, 7.9D-20, 4.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.040197 2 N s 2 1.040197 1 N s + 3 -0.935539 1 N s 17 -0.935539 2 N s + 15 0.427780 2 N s 1 0.427780 1 N s 6 -0.263604 1 N pz 20 0.263604 2 N pz 23 -0.180024 2 N pz 9 0.180024 1 N pz Vector 15 Occ=0.000000D+00 E= 1.047648D+00 Symmetry=b3g - MO Center= 3.3D-56, 1.7D-37, 3.1D-17, r^2= 2.0D+00 + MO Center= -4.3D-43, -1.4D-23, 5.4D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.147792 1 N py 22 -1.147792 2 N py - 19 0.731483 2 N py 5 -0.731483 1 N py + 22 1.147792 2 N py 8 -1.147792 1 N py + 5 0.731483 1 N py 19 -0.731483 2 N py Vector 16 Occ=0.000000D+00 E= 1.047648D+00 Symmetry=b2g - MO Center= 4.6D-38, -1.8D-54, 5.6D-17, r^2= 2.0D+00 + MO Center= 1.1D-21, 3.8D-37, 6.5D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.147792 1 N px 21 -1.147792 2 N px - 18 0.731483 2 N px 4 -0.731483 1 N px + 7 -1.147792 1 N px 21 1.147792 2 N px + 18 -0.731483 2 N px 4 0.731483 1 N px - Vector 17 Occ=0.000000D+00 E= 1.121468D+00 Symmetry=b1u - MO Center= -9.9D-18, -2.5D-17, -3.1D-16, r^2= 1.2D+00 + Vector 17 Occ=0.000000D+00 E= 1.121469D+00 Symmetry=b1u + MO Center= 1.1D-18, -1.5D-17, 6.7D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.761013 1 N pz 20 0.761013 2 N pz - 17 -0.425910 2 N s 3 0.425910 1 N s - 9 -0.305223 1 N pz 23 -0.305223 2 N pz + 6 0.761012 1 N pz 20 0.761012 2 N pz + 17 -0.425915 2 N s 3 0.425915 1 N s + 9 -0.305220 1 N pz 23 -0.305220 2 N pz 12 -0.226337 1 N d 0 26 0.226337 2 N d 0 - 16 0.198093 2 N s 2 -0.198093 1 N s + 16 0.198094 2 N s 2 -0.198094 1 N s center of mass @@ -7016,8 +7037,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 30.961086771906 0.000000000000 0.000000000000 - 0.000000000000 30.961086771906 0.000000000000 + 30.961066864950 0.000000000000 0.000000000000 + 0.000000000000 30.961066864950 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -7036,18 +7057,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 0.000000 0.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 - 2 2 0 0 -7.578405 0.000000 0.000000 + 2 2 0 0 -7.578404 0.000000 0.000000 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -7.578405 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.677707 0.000000 15.477149 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -7.578404 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -8.677707 0.000000 15.477140 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values @@ -7064,17 +7085,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of operator matrices in core: 30 Half-transformed integrals produced - Pass: 1 Index range: 3 - 7 Time: 0.13 + Pass: 1 Index range: 3 - 7 Time: 0.19 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.951371249197869 - MP2 Corr. energy: -0.310897099037284 - Total MP2 energy: -109.262268348235158 + Reference energy: -108.951371330316625 + MP2 Corr. energy: -0.310896988629521 + Total MP2 energy: -109.262268318946142 **************************************************************************** - the segmented parallel ccsd program: 16 nodes + the segmented parallel ccsd program: 8 nodes **************************************************************************** @@ -7093,10 +7114,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ***** ccsd parameters ***** iprt = 0 - convi = 0.100E-06 + convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 13104388 + memory 183497988 Restarting from old vector in ./n2.t2 @@ -7105,40 +7126,43 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3132393322 -3.132D-01 8.031D-02 0.56 0.00 0.50 - 2 -0.3112376560 2.002D-03 2.300D-02 0.56 0.00 0.50 - 3 -0.3127141385 -1.476D-03 2.471D-03 0.55 0.00 0.49 - 4 -0.3125620630 1.521D-04 1.475D-03 0.55 0.00 0.49 - 5 -0.3126639009 -1.018D-04 1.308D-04 0.56 0.00 0.50 - 6 -0.3126672184 -3.318D-06 3.640D-05 0.56 0.00 0.50 - 7 -0.3126698393 -2.621D-06 4.611D-06 0.56 0.00 0.50 - 8 -0.3126708336 -9.944D-07 1.280D-06 0.55 0.00 0.49 - 9 -0.3126710775 -2.439D-07 6.617D-07 0.55 0.00 0.49 - 10 -0.3126711280 -5.050D-08 8.864D-08 0.55 0.00 0.49 + 1 -0.3126572768 -3.127D-01 3.851D-02 0.30 0.00 0.26 + 2 -0.3124824103 1.749D-04 1.228D-02 0.31 0.00 0.27 + 3 -0.3126282028 -1.458D-04 2.212D-03 0.30 0.00 0.27 + 4 -0.3126497807 -2.158D-05 2.071D-04 0.30 0.00 0.26 + 5 -0.3126633463 -1.357D-05 1.293D-04 0.31 0.00 0.27 + 6 -0.3126679464 -4.600D-06 2.327D-05 0.30 0.00 0.26 + 7 -0.3126696828 -1.736D-06 1.126D-05 0.31 0.00 0.26 + 8 -0.3126706079 -9.251D-07 3.885D-06 0.30 0.00 0.26 + 9 -0.3126709677 -3.598D-07 2.520D-07 0.30 0.00 0.26 + 10 -0.3126710365 -6.886D-08 2.104D-07 0.31 0.00 0.27 + 11 -0.3126710529 -1.633D-08 8.996D-08 0.31 0.00 0.27 + 12 -0.3126710538 -9.499D-10 1.278D-08 0.30 0.00 0.26 + 13 -0.3126710545 -7.197D-10 3.203D-09 0.30 0.00 0.26 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.951371249197869 - CCSD corr. energy: -0.312671128004708 - Total CCSD energy: -109.264042377202574 + Reference energy: -108.951371330316625 + CCSD corr. energy: -0.312671054535587 + Total CCSD energy: -109.264042384852210 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.06 0.06 0.06 0.06 0.00 - iterdrv 1 0.78 0.78 0.79 0.79 0.00 - pampt 10 0.13 0.13 0.13 0.13 0.00 - t2pm 10 0.03 0.03 0.03 0.03 0.00 - sxy 10 2.59 2.49 2.57 2.86 0.00 - t2eri 3744 0.38 0.34 0.38 0.39 0.00 - idx1 3744 0.38 0.34 0.38 0.39 0.00 - idx2 48 0.08 0.04 0.07 0.08 0.00 - idx34 10 0.00 0.00 0.00 0.00 0.00 - ht2pm 10 0.07 0.07 0.07 0.07 0.00 - itm 10 0.38 0.38 0.38 0.38 0.00 - pdiis 10 0.01 0.00 0.00 0.01 0.00 - Total 4.89 4.82 4.86 5.04 0.00 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.16 0.16 0.16 0.16 0.00 + pampt 13 0.06 0.06 0.06 0.06 0.00 + t2pm 13 0.05 0.05 0.05 0.05 0.00 + sxy 13 3.16 3.12 3.15 3.18 0.00 + t2eri 9048 0.06 0.06 0.07 0.08 0.00 + idx1 9048 0.04 0.04 0.04 0.04 0.00 + idx2 116 0.11 0.11 0.12 0.14 0.00 + idx34 13 0.01 0.00 0.00 0.01 0.00 + ht2pm 13 0.04 0.04 0.04 0.04 0.00 + itm 13 0.38 0.38 0.38 0.38 0.00 + pdiis 13 0.00 0.00 0.00 0.00 0.00 + Total 4.08 4.07 4.08 4.08 0.00 Reference energy -109.26404238 @@ -7188,7 +7212,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b3u 3 - Forming initial guess at 117.1s + Forming initial guess at 111.2s Loading old vectors from job with title : @@ -7208,11 +7232,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u - Starting SCF solution at 117.2s + Starting SCF solution at 111.3s @@ -7228,9 +7252,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -7239,25 +7263,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9528630625 2.46D-02 1.19D-02 78.5 - 2 -108.9529076055 4.81D-04 2.00D-04 78.6 - 3 -108.9529076190 3.04D-08 1.78D-08 78.8 - 4 -108.9529076190 4.06D-10 2.21D-10 78.9 + 1 -108.9528631281 2.46D-02 1.19D-02 54.7 + 2 -108.9529076711 4.81D-04 2.00D-04 54.7 + 3 -108.9529076846 3.04D-08 1.78D-08 54.8 + 4 -108.9529076846 4.06D-10 2.21D-10 54.8 movecs_lock 7 5 movecs_lock 5 7 - movecs_lock 9 8 - movecs_lock 8 9 + movecs_lock 16 15 + movecs_lock 15 16 + movecs_lock 22 21 + movecs_lock 21 22 Final RHF results ------------------ - Total SCF energy = -108.952907618964 - One-electron energy = -193.920366178661 - Two-electron energy = 61.508151207003 - Nuclear repulsion energy = 23.459307352694 + Total SCF energy = -108.952907684595 + One-electron energy = -193.920381002618 + Two-electron energy = 61.508158372482 + Nuclear repulsion energy = 23.459314945541 - Time for solution = 0.6s + Time for solution = 0.4s @@ -7273,7 +7299,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u Final eigenvalues @@ -7293,7 +7319,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 0.8229 12 0.8744 13 0.8744 - 14 0.9913 + 14 0.9914 15 1.0493 16 1.0493 17 1.1328 @@ -7302,127 +7328,127 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568559D+01 Symmetry=b1u - MO Center= -4.1D-39, -9.9D-39, 1.7D-17, r^2= 3.2D-01 + MO Center= 2.9D-23, 9.0D-24, 2.1D-16, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.708348 1 N s 15 -0.708348 2 N s + 15 0.708348 2 N s 1 -0.708348 1 N s Vector 3 Occ=2.000000D+00 E=-1.465590D+00 Symmetry=ag - MO Center= -5.2D-35, -3.9D-35, 3.8D-18, r^2= 4.5D-01 + MO Center= 7.7D-23, 5.7D-21, -6.2D-18, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334223 1 N s 16 0.334223 2 N s 6 0.216013 1 N pz 20 -0.216013 2 N pz 17 0.196011 2 N s 3 0.196011 1 N s - Vector 4 Occ=2.000000D+00 E=-7.765685D-01 Symmetry=b1u - MO Center= -2.6D-21, -6.6D-21, -1.2D-16, r^2= 1.3D+00 + Vector 4 Occ=2.000000D+00 E=-7.765684D-01 Symmetry=b1u + MO Center= -9.4D-21, -2.1D-20, 1.7D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422171 1 N s 17 -0.422171 2 N s 16 -0.328616 2 N s 2 0.328616 1 N s 6 -0.214448 1 N pz 20 -0.214448 2 N pz - Vector 5 Occ=2.000000D+00 E=-6.049407D-01 Symmetry=b3u - MO Center= -1.8D-34, -2.0D-37, 5.0D-18, r^2= 9.1D-01 + Vector 5 Occ=2.000000D+00 E=-6.049408D-01 Symmetry=b3u + MO Center= -9.9D-21, 7.0D-32, 1.4D-17, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.425850 1 N px 18 0.425850 2 N px 7 0.258613 1 N px 21 0.258613 2 N px - Vector 6 Occ=2.000000D+00 E=-6.049407D-01 Symmetry=b2u - MO Center= 4.2D-37, -8.2D-35, 1.2D-17, r^2= 9.1D-01 + Vector 6 Occ=2.000000D+00 E=-6.049408D-01 Symmetry=b2u + MO Center= -1.1D-30, 1.6D-18, -1.3D-18, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.425850 1 N py 19 0.425850 2 N py 8 0.258613 1 N py 22 0.258613 2 N py Vector 7 Occ=2.000000D+00 E=-6.255621D-01 Symmetry=ag - MO Center= -1.6D-34, -1.1D-34, 7.1D-17, r^2= 1.3D+00 + MO Center= -8.7D-22, -1.0D-18, -1.4D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.454441 1 N pz 20 -0.454441 2 N pz - 17 -0.329013 2 N s 3 -0.329013 1 N s - 9 0.214183 1 N pz 23 -0.214183 2 N pz + 6 -0.454441 1 N pz 20 0.454441 2 N pz + 3 0.329013 1 N s 17 0.329013 2 N s + 9 -0.214183 1 N pz 23 0.214183 2 N pz - Vector 8 Occ=0.000000D+00 E= 1.716275D-01 Symmetry=b3g - MO Center= 2.6D-37, -4.0D-21, -3.6D-17, r^2= 1.4D+00 + Vector 8 Occ=0.000000D+00 E= 1.716277D-01 Symmetry=b3g + MO Center= 1.4D-32, 3.6D-19, -5.1D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.670904 1 N py 22 -0.670904 2 N py - 19 -0.428674 2 N py 5 0.428674 1 N py + 8 -0.670904 1 N py 22 0.670904 2 N py + 19 0.428674 2 N py 5 -0.428674 1 N py - Vector 9 Occ=0.000000D+00 E= 1.716275D-01 Symmetry=b2g - MO Center= 2.0D-24, -1.5D-43, 1.3D-16, r^2= 1.4D+00 + Vector 9 Occ=0.000000D+00 E= 1.716277D-01 Symmetry=b2g + MO Center= 5.6D-19, 1.5D-32, 2.5D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.670904 1 N px 21 -0.670904 2 N px - 18 -0.428674 2 N px 4 0.428674 1 N px + 7 -0.670904 1 N px 21 0.670904 2 N px + 18 0.428674 2 N px 4 -0.428674 1 N px - Vector 10 Occ=0.000000D+00 E= 5.921508D-01 Symmetry=b1u - MO Center= 3.3D-36, -2.5D-26, 1.9D-15, r^2= 3.2D+00 + Vector 10 Occ=0.000000D+00 E= 5.921509D-01 Symmetry=b1u + MO Center= -5.5D-20, -1.0D-19, -5.6D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.849596 1 N s 17 -3.849596 2 N s - 9 2.597571 1 N pz 23 2.597571 2 N pz + 3 3.849600 1 N s 17 -3.849600 2 N s + 9 2.597572 1 N pz 23 2.597572 2 N pz 2 0.169634 1 N s 16 -0.169634 2 N s - Vector 11 Occ=0.000000D+00 E= 8.229248D-01 Symmetry=ag - MO Center= 5.1D-32, 3.8D-32, 6.2D-16, r^2= 2.2D+00 + Vector 11 Occ=0.000000D+00 E= 8.229247D-01 Symmetry=ag + MO Center= -4.1D-22, -6.4D-19, 3.7D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.940671 2 N pz 9 -0.940671 1 N pz - 6 0.463637 1 N pz 20 -0.463637 2 N pz - 2 0.299097 1 N s 16 0.299097 2 N s - 1 0.156497 1 N s 15 0.156497 2 N s + 23 -0.940671 2 N pz 9 0.940671 1 N pz + 20 0.463637 2 N pz 6 -0.463637 1 N pz + 16 -0.299097 2 N s 2 -0.299097 1 N s + 15 -0.156497 2 N s 1 -0.156497 1 N s - Vector 12 Occ=0.000000D+00 E= 8.743589D-01 Symmetry=b2u - MO Center= -1.3D-36, 1.4D-32, 4.2D-18, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.644686 1 N py 19 0.644686 2 N py - 8 -0.620156 1 N py 22 -0.620156 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.743589D-01 Symmetry=b3u - MO Center= 1.8D-32, 1.2D-37, -2.6D-17, r^2= 1.7D+00 + Vector 12 Occ=0.000000D+00 E= 8.743588D-01 Symmetry=b3u + MO Center= 2.5D-18, -5.3D-32, -6.0D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644686 1 N px 18 0.644686 2 N px 7 -0.620156 1 N px 21 -0.620156 2 N px - Vector 14 Occ=0.000000D+00 E= 9.913500D-01 Symmetry=ag - MO Center= 1.4D-34, 2.8D-34, -7.4D-17, r^2= 1.8D+00 + Vector 13 Occ=0.000000D+00 E= 8.743588D-01 Symmetry=b2u + MO Center= 2.7D-31, 4.8D-21, -2.7D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.039323 1 N s 16 1.039323 2 N s - 3 -0.934544 1 N s 17 -0.934544 2 N s - 1 0.427423 1 N s 15 0.427423 2 N s - 6 -0.266392 1 N pz 20 0.266392 2 N pz - 23 -0.180843 2 N pz 9 0.180843 1 N pz + 5 0.644686 1 N py 19 0.644686 2 N py + 8 -0.620156 1 N py 22 -0.620156 2 N py + + Vector 14 Occ=0.000000D+00 E= 9.913500D-01 Symmetry=ag + MO Center= -3.0D-18, 8.1D-20, -6.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.039323 2 N s 2 1.039323 1 N s + 17 -0.934544 2 N s 3 -0.934544 1 N s + 15 0.427423 2 N s 1 0.427423 1 N s + 20 0.266392 2 N pz 6 -0.266392 1 N pz + 9 0.180843 1 N pz 23 -0.180843 2 N pz Vector 15 Occ=0.000000D+00 E= 1.049309D+00 Symmetry=b3g - MO Center= 3.9D-43, -2.8D-23, 4.7D-17, r^2= 2.0D+00 + MO Center= -4.7D-42, -7.0D-23, 1.8D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.152488 1 N py 22 -1.152488 2 N py + 22 -1.152489 2 N py 8 1.152489 1 N py 19 0.732077 2 N py 5 -0.732077 1 N py Vector 16 Occ=0.000000D+00 E= 1.049309D+00 Symmetry=b2g - MO Center= -1.1D-23, 1.6D-43, -1.5D-17, r^2= 2.0D+00 + MO Center= -2.3D-21, -7.1D-37, -6.3D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.152488 1 N px 21 -1.152488 2 N px - 18 0.732077 2 N px 4 -0.732077 1 N px + 7 -1.152489 1 N px 21 1.152489 2 N px + 4 0.732077 1 N px 18 -0.732077 2 N px - Vector 17 Occ=0.000000D+00 E= 1.132756D+00 Symmetry=b1u - MO Center= -9.9D-18, -2.5D-17, -3.9D-16, r^2= 1.2D+00 + Vector 17 Occ=0.000000D+00 E= 1.132757D+00 Symmetry=b1u + MO Center= 1.0D-18, -1.5D-17, 8.9D-18, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.758495 1 N pz 20 0.758495 2 N pz - 17 -0.533451 2 N s 3 0.533451 1 N s - 9 -0.247444 1 N pz 23 -0.247444 2 N pz + 20 0.758495 2 N pz 6 0.758495 1 N pz + 17 -0.533456 2 N s 3 0.533456 1 N s + 9 -0.247441 1 N pz 23 -0.247441 2 N pz 12 -0.228451 1 N d 0 26 0.228451 2 N d 0 - 16 0.211689 2 N s 2 -0.211689 1 N s + 2 -0.211690 1 N s 16 0.211690 2 N s center of mass @@ -7431,8 +7457,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 30.546049681285 0.000000000000 0.000000000000 - 0.000000000000 30.546049681285 0.000000000000 + 30.546029908207 0.000000000000 0.000000000000 + 0.000000000000 30.546029908207 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -7451,18 +7477,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 0.000000 0.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 - 2 2 0 0 -7.559193 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 2 0 0 -7.559192 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -7.559193 0.000000 0.000000 + 2 0 2 0 -7.559192 0.000000 0.000000 2 0 1 1 -0.000000 0.000000 0.000000 - 2 0 0 2 -8.672441 0.000000 15.269676 + 2 0 0 2 -8.672440 0.000000 15.269667 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values @@ -7479,17 +7505,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of operator matrices in core: 30 Half-transformed integrals produced - Pass: 1 Index range: 3 - 7 Time: 0.13 + Pass: 1 Index range: 3 - 7 Time: 0.18 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.952907618963745 - MP2 Corr. energy: -0.308601462122491 - Total MP2 energy: -109.261509081086249 + Reference energy: -108.952907684595157 + MP2 Corr. energy: -0.308601353049739 + Total MP2 energy: -109.261509037644888 **************************************************************************** - the segmented parallel ccsd program: 16 nodes + the segmented parallel ccsd program: 8 nodes **************************************************************************** @@ -7508,10 +7534,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ***** ccsd parameters ***** iprt = 0 - convi = 0.100E-06 + convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 13104388 + memory 183497988 Restarting from old vector in ./n2.t2 @@ -7520,42 +7546,45 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3115054651 -3.115D-01 7.653D-02 0.55 0.00 0.49 - 2 -0.3096678915 1.838D-03 1.149D-02 0.56 0.00 0.50 - 3 -0.3110367987 -1.369D-03 6.464D-03 0.57 0.00 0.50 - 4 -0.3108838058 1.530D-04 1.624D-04 0.55 0.00 0.49 - 5 -0.3109740160 -9.021D-05 1.018D-04 0.56 0.00 0.50 - 6 -0.3109749280 -9.121D-07 1.818D-05 0.55 0.00 0.49 - 7 -0.3109764191 -1.491D-06 8.357D-06 0.55 0.00 0.49 - 8 -0.3109768807 -4.616D-07 2.046D-06 0.55 0.00 0.49 - 9 -0.3109770114 -1.307D-07 8.158D-07 0.55 0.00 0.49 - 10 -0.3109770757 -6.426D-08 1.288D-07 0.55 0.00 0.49 - 11 -0.3109770801 -4.499D-09 4.848D-08 0.56 0.00 0.50 + 1 -0.3160234941 -3.160D-01 1.559D-01 0.31 0.00 0.27 + 2 -0.3063167464 9.707D-03 2.356D-02 0.30 0.00 0.26 + 3 -0.3107876298 -4.471D-03 1.723D-02 0.30 0.00 0.26 + 4 -0.3106621933 1.254D-04 1.575D-03 0.31 0.00 0.27 + 5 -0.3109424036 -2.802D-04 6.187D-04 0.31 0.00 0.27 + 6 -0.3109671041 -2.470D-05 1.538D-04 0.31 0.00 0.26 + 7 -0.3109743306 -7.227D-06 7.922D-05 0.30 0.00 0.26 + 8 -0.3109764256 -2.095D-06 9.513D-06 0.31 0.00 0.26 + 9 -0.3109767459 -3.202D-07 2.149D-06 0.30 0.00 0.26 + 10 -0.3109769657 -2.198D-07 6.326D-07 0.30 0.00 0.26 + 11 -0.3109769942 -2.849D-08 4.184D-07 0.30 0.00 0.26 + 12 -0.3109770043 -1.019D-08 6.936D-08 0.30 0.00 0.26 + 13 -0.3109770041 2.794D-10 1.347D-08 0.31 0.00 0.27 + 14 -0.3109770043 -2.051D-10 5.579D-09 0.31 0.00 0.26 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.952907618963745 - CCSD corr. energy: -0.310977080149459 - Total CCSD energy: -109.263884699113212 + Reference energy: -108.952907684595157 + CCSD corr. energy: -0.310977004266068 + Total CCSD energy: -109.263884688861212 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.05 0.05 0.05 0.06 0.00 - iterdrv 1 0.89 0.89 0.89 0.89 0.00 - pampt 11 0.14 0.14 0.14 0.14 0.00 - t2pm 11 0.03 0.03 0.03 0.04 0.00 - sxy 11 2.72 2.70 2.80 3.05 0.00 - t2eri 4290 0.43 0.39 0.42 0.44 0.00 - idx1 4290 0.43 0.38 0.42 0.44 0.00 - idx2 55 0.09 0.05 0.07 0.09 0.00 - idx34 11 0.00 0.00 0.00 0.00 0.00 - ht2pm 11 0.08 0.08 0.08 0.08 0.00 - itm 11 0.42 0.42 0.42 0.42 0.00 - pdiis 11 0.01 0.01 0.01 0.01 0.00 - Total 5.32 5.28 5.36 5.51 0.00 - step 1 energy -109.26388470 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.18 0.18 0.18 0.18 0.00 + pampt 14 0.06 0.06 0.06 0.06 0.00 + t2pm 14 0.05 0.05 0.05 0.05 0.00 + sxy 14 3.40 3.36 3.38 3.41 0.00 + t2eri 9438 0.07 0.06 0.07 0.08 0.00 + idx1 9438 0.04 0.04 0.04 0.05 0.00 + idx2 121 0.12 0.12 0.13 0.15 0.00 + idx34 14 0.01 0.00 0.00 0.01 0.00 + ht2pm 14 0.04 0.04 0.04 0.04 0.00 + itm 14 0.41 0.41 0.41 0.41 0.00 + pdiis 14 0.00 0.00 0.00 0.00 0.00 + Total 4.40 4.38 4.39 4.40 0.00 + step 1 energy -109.26388469 NWChem SCF Module ----------------- @@ -7595,7 +7624,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b3u 3 - Forming initial guess at 126.5s + Forming initial guess at 118.9s Loading old vectors from job with title : @@ -7615,11 +7644,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u - Starting SCF solution at 126.6s + Starting SCF solution at 119.0s @@ -7635,9 +7664,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -7646,30 +7675,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9494753237 2.43D-02 1.17D-02 85.6 - 2 -108.9495192654 4.80D-04 2.07D-04 85.6 - 3 -108.9495192778 2.08D-07 8.62D-08 85.8 - 4 -108.9495192778 8.08D-10 3.44D-10 85.9 - movecs_lock 6 5 - movecs_lock 7 6 + 1 -108.9494754195 2.43D-02 1.17D-02 59.5 + 2 -108.9495193612 4.80D-04 2.07D-04 59.5 + 3 -108.9495193736 2.08D-07 8.62D-08 59.6 + 4 -108.9495193736 8.08D-10 3.44D-10 59.6 + movecs_lock 7 5 movecs_lock 5 7 - movecs_lock 9 8 - movecs_lock 8 9 movecs_lock 13 12 movecs_lock 12 13 - movecs_lock 16 15 - movecs_lock 15 16 + movecs_lock 27 26 + movecs_lock 26 27 Final RHF results ------------------ - Total SCF energy = -108.949519277762 - One-electron energy = -193.307143488591 - Two-electron energy = 61.211744852645 - Nuclear repulsion energy = 23.145879358184 + Total SCF energy = -108.949519373573 + One-electron energy = -193.307157980026 + Two-electron energy = 61.211751856956 + Nuclear repulsion energy = 23.145886749498 - Time for solution = 0.6s + Time for solution = 0.4s @@ -7685,7 +7711,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u Final eigenvalues @@ -7714,137 +7740,137 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569056D+01 Symmetry=b1u - MO Center= 9.6D-24, 2.4D-23, -1.4D-16, r^2= 3.3D-01 + MO Center= -3.1D-23, -9.8D-24, 8.3D-17, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.708267 1 N s 15 -0.708267 2 N s + 15 0.708267 2 N s 1 -0.708267 1 N s - Vector 3 Occ=2.000000D+00 E=-1.454631D+00 Symmetry=ag - MO Center= 5.1D-35, 3.8D-35, -1.6D-17, r^2= 4.6D-01 + Vector 3 Occ=2.000000D+00 E=-1.454632D+00 Symmetry=ag + MO Center= -1.7D-22, -1.2D-20, -8.1D-18, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334471 1 N s 16 0.334471 2 N s 6 0.212436 1 N pz 20 -0.212436 2 N pz 17 0.199883 2 N s 3 0.199883 1 N s - Vector 4 Occ=2.000000D+00 E=-7.813779D-01 Symmetry=b1u - MO Center= 2.7D-21, 6.7D-21, 1.9D-18, r^2= 1.3D+00 + Vector 4 Occ=2.000000D+00 E=-7.813778D-01 Symmetry=b1u + MO Center= 4.6D-22, 3.1D-21, 2.7D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422668 1 N s 17 -0.422668 2 N s 16 -0.330902 2 N s 2 0.330902 1 N s - 20 -0.211481 2 N pz 6 -0.211481 1 N pz + 6 -0.211481 1 N pz 20 -0.211481 2 N pz - Vector 5 Occ=2.000000D+00 E=-5.987489D-01 Symmetry=b3u - MO Center= -6.5D-35, -1.1D-37, 5.1D-17, r^2= 9.2D-01 + Vector 5 Occ=2.000000D+00 E=-5.987490D-01 Symmetry=b3u + MO Center= -3.8D-21, 2.8D-32, -9.9D-18, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.424733 1 N px 18 0.424733 2 N px 7 0.261886 1 N px 21 0.261886 2 N px - Vector 6 Occ=2.000000D+00 E=-5.987489D-01 Symmetry=b2u - MO Center= 1.6D-39, 1.1D-36, -2.3D-17, r^2= 9.2D-01 + Vector 6 Occ=2.000000D+00 E=-5.987490D-01 Symmetry=b2u + MO Center= -8.1D-31, 5.8D-19, 7.3D-18, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.424733 1 N py 19 0.424733 2 N py 8 0.261886 1 N py 22 0.261886 2 N py Vector 7 Occ=2.000000D+00 E=-6.242149D-01 Symmetry=ag - MO Center= -1.1D-36, 5.6D-37, 2.4D-17, r^2= 1.3D+00 + MO Center= -6.7D-37, -5.1D-35, -1.9D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.454799 1 N pz 20 -0.454799 2 N pz - 17 -0.325723 2 N s 3 -0.325723 1 N s - 9 0.215969 1 N pz 23 -0.215969 2 N pz + 6 -0.454799 1 N pz 20 0.454799 2 N pz + 17 0.325723 2 N s 3 0.325723 1 N s + 9 -0.215969 1 N pz 23 0.215969 2 N pz - Vector 8 Occ=0.000000D+00 E= 1.638294D-01 Symmetry=b3g - MO Center= 4.1D-43, 5.2D-24, -5.9D-17, r^2= 1.4D+00 + Vector 8 Occ=0.000000D+00 E= 1.638296D-01 Symmetry=b3g + MO Center= 1.4D-32, 2.5D-19, -2.5D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.658520 1 N py 22 -0.658520 2 N py - 19 -0.430404 2 N py 5 0.430404 1 N py + 8 -0.658520 1 N py 22 0.658520 2 N py + 19 0.430404 2 N py 5 -0.430404 1 N py - Vector 9 Occ=0.000000D+00 E= 1.638294D-01 Symmetry=b2g - MO Center= 1.6D-21, 2.0D-37, 2.7D-17, r^2= 1.4D+00 + Vector 9 Occ=0.000000D+00 E= 1.638296D-01 Symmetry=b2g + MO Center= 5.2D-19, 1.5D-32, 1.7D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.658520 1 N px 21 -0.658520 2 N px - 18 -0.430404 2 N px 4 0.430404 1 N px + 7 -0.658520 1 N px 21 0.658520 2 N px + 18 0.430404 2 N px 4 -0.430404 1 N px - Vector 10 Occ=0.000000D+00 E= 5.868752D-01 Symmetry=b1u - MO Center= -7.4D-22, -1.9D-21, -1.0D-15, r^2= 3.2D+00 + Vector 10 Occ=0.000000D+00 E= 5.868753D-01 Symmetry=b1u + MO Center= -1.5D-20, -2.8D-20, -1.3D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.669898 1 N s 17 -3.669898 2 N s - 9 2.526077 1 N pz 23 2.526077 2 N pz - 16 -0.171625 2 N s 2 0.171625 1 N s + 3 3.669902 1 N s 17 -3.669902 2 N s + 9 2.526078 1 N pz 23 2.526078 2 N pz + 2 0.171625 1 N s 16 -0.171625 2 N s - Vector 11 Occ=0.000000D+00 E= 8.285539D-01 Symmetry=ag - MO Center= 5.1D-32, 3.8D-32, 8.2D-16, r^2= 2.2D+00 + Vector 11 Occ=0.000000D+00 E= 8.285538D-01 Symmetry=ag + MO Center= -4.5D-22, -6.4D-19, 4.6D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.930534 2 N pz 9 -0.930534 1 N pz - 6 0.470663 1 N pz 20 -0.470663 2 N pz - 2 0.293182 1 N s 16 0.293182 2 N s - 1 0.153685 1 N s 15 0.153685 2 N s + 23 -0.930534 2 N pz 9 0.930534 1 N pz + 6 -0.470663 1 N pz 20 0.470663 2 N pz + 2 -0.293182 1 N s 16 -0.293182 2 N s + 15 -0.153685 2 N s 1 -0.153685 1 N s - Vector 12 Occ=0.000000D+00 E= 8.784330D-01 Symmetry=b2u - MO Center= -1.0D-41, 1.4D-32, -2.9D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.649335 1 N py 19 0.649335 2 N py - 8 -0.620657 1 N py 22 -0.620657 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.784330D-01 Symmetry=b3u - MO Center= 1.8D-32, -4.3D-38, 3.6D-17, r^2= 1.8D+00 + Vector 12 Occ=0.000000D+00 E= 8.784329D-01 Symmetry=b3u + MO Center= 2.5D-18, 2.4D-32, 6.3D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649335 1 N px 18 0.649335 2 N px - 7 -0.620657 1 N px 21 -0.620657 2 N px + 21 -0.620657 2 N px 7 -0.620657 1 N px + + Vector 13 Occ=0.000000D+00 E= 8.784329D-01 Symmetry=b2u + MO Center= -3.1D-31, 1.5D-21, 2.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.649335 2 N py 5 0.649335 1 N py + 8 -0.620657 1 N py 22 -0.620657 2 N py Vector 14 Occ=0.000000D+00 E= 9.896813D-01 Symmetry=ag - MO Center= 2.0D-35, 8.6D-35, 2.0D-16, r^2= 1.8D+00 + MO Center= -3.0D-18, 7.6D-20, 5.3D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.041136 1 N s 16 1.041136 2 N s - 17 -0.936527 2 N s 3 -0.936527 1 N s - 15 0.428167 2 N s 1 0.428167 1 N s - 20 0.260694 2 N pz 6 -0.260694 1 N pz - 23 -0.178971 2 N pz 9 0.178971 1 N pz + 3 -0.936527 1 N s 17 -0.936527 2 N s + 1 0.428167 1 N s 15 0.428167 2 N s + 6 -0.260694 1 N pz 20 0.260694 2 N pz + 23 -0.178972 2 N pz 9 0.178972 1 N pz Vector 15 Occ=0.000000D+00 E= 1.046028D+00 Symmetry=b3g - MO Center= -4.8D-43, -1.7D-23, -1.0D-16, r^2= 2.0D+00 + MO Center= 7.7D-45, -6.5D-25, -6.5D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.143150 1 N py 22 -1.143150 2 N py - 19 0.730880 2 N py 5 -0.730880 1 N py + 8 -1.143150 1 N py 22 1.143150 2 N py + 5 0.730880 1 N py 19 -0.730880 2 N py Vector 16 Occ=0.000000D+00 E= 1.046028D+00 Symmetry=b2g - MO Center= -6.7D-24, -1.9D-43, -3.1D-17, r^2= 2.0D+00 + MO Center= 4.7D-21, 1.5D-36, 8.3D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.143150 1 N px 21 -1.143150 2 N px - 18 0.730880 2 N px 4 -0.730880 1 N px + 7 -1.143150 1 N px 21 1.143150 2 N px + 18 -0.730880 2 N px 4 0.730880 1 N px Vector 17 Occ=0.000000D+00 E= 1.110348D+00 Symmetry=b1u - MO Center= -9.9D-18, -2.5D-17, -8.1D-16, r^2= 1.2D+00 + MO Center= 1.1D-18, -1.5D-17, -2.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.763252 1 N pz 20 0.763252 2 N pz - 9 -0.361341 1 N pz 23 -0.361341 2 N pz - 17 -0.323659 2 N s 3 0.323659 1 N s + 6 0.763251 1 N pz 20 0.763251 2 N pz + 9 -0.361339 1 N pz 23 -0.361339 2 N pz + 17 -0.323664 2 N s 3 0.323664 1 N s 12 -0.224128 1 N d 0 26 0.224128 2 N d 0 16 0.185373 2 N s 2 -0.185373 1 N s center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 + x = 0.00000000 y = 0.00000000 z = -0.00000000 moments of inertia (a.u.) ------------------ - 31.378924476527 0.000000000000 0.000000000000 - 0.000000000000 31.378924476527 0.000000000000 + 31.378904435693 0.000000000000 0.000000000000 + 0.000000000000 31.378904435693 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -7862,19 +7888,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 14.000000 - 1 1 0 0 -0.000000 0.000000 0.000000 + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 -0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 -0.000000 - 2 2 0 0 -7.597429 0.000000 0.000000 - 2 1 1 0 -0.000000 0.000000 0.000000 + 2 2 0 0 -7.597428 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -7.597429 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.682683 0.000000 15.686023 + 2 0 2 0 -7.597428 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -8.682683 0.000000 15.686012 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values @@ -7891,17 +7917,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of operator matrices in core: 30 Half-transformed integrals produced - Pass: 1 Index range: 3 - 7 Time: 0.13 + Pass: 1 Index range: 3 - 7 Time: 0.18 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.949519277762352 - MP2 Corr. energy: -0.313220903178528 - Total MP2 energy: -109.262740180940888 + Reference energy: -108.949519373572556 + MP2 Corr. energy: -0.313220791412881 + Total MP2 energy: -109.262740164985427 **************************************************************************** - the segmented parallel ccsd program: 16 nodes + the segmented parallel ccsd program: 8 nodes **************************************************************************** @@ -7920,10 +7946,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ***** ccsd parameters ***** iprt = 0 - convi = 0.100E-06 + convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 13104388 + memory 183497988 Restarting from old vector in ./n2.t2 @@ -7932,51 +7958,53 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3149890721 -3.150D-01 9.271D-02 0.55 0.00 0.49 - 2 -0.3128037219 2.185D-03 1.159D-02 0.56 0.00 0.50 - 3 -0.3143980575 -1.594D-03 7.782D-03 0.55 0.00 0.49 - 4 -0.3142471952 1.509D-04 4.441D-04 0.55 0.00 0.49 - 5 -0.3143617352 -1.145D-04 1.091D-04 0.57 0.00 0.50 - 6 -0.3143675214 -5.786D-06 4.573D-05 0.56 0.00 0.49 - 7 -0.3143714581 -3.937D-06 3.068D-05 0.55 0.00 0.49 - 8 -0.3143728952 -1.437D-06 7.821D-07 0.56 0.00 0.50 - 9 -0.3143731550 -2.597D-07 6.191D-07 0.55 0.00 0.49 - 10 -0.3143731837 -2.869D-08 2.206D-07 0.56 0.00 0.50 - 11 -0.3143731863 -2.597D-09 8.303D-08 0.55 0.00 0.49 + 1 -0.3149889927 -3.150D-01 6.517D-02 0.30 0.00 0.26 + 2 -0.3128036404 2.185D-03 4.614D-03 0.31 0.00 0.27 + 3 -0.3143976866 -1.594D-03 9.170D-03 0.30 0.00 0.26 + 4 -0.3142471379 1.505D-04 2.228D-04 0.30 0.00 0.26 + 5 -0.3143616845 -1.145D-04 7.210D-05 0.30 0.00 0.26 + 6 -0.3143674393 -5.755D-06 5.425D-05 0.30 0.00 0.26 + 7 -0.3143713760 -3.937D-06 1.280D-05 0.30 0.00 0.26 + 8 -0.3143728146 -1.439D-06 2.146D-06 0.31 0.00 0.27 + 9 -0.3143730736 -2.590D-07 9.606D-07 0.31 0.00 0.27 + 10 -0.3143731021 -2.852D-08 3.292D-07 0.31 0.00 0.26 + 11 -0.3143731047 -2.586D-09 2.332D-08 0.31 0.00 0.27 + 12 -0.3143731070 -2.297D-09 1.308D-08 0.31 0.00 0.26 + 13 -0.3143731069 6.052D-11 4.336D-09 0.31 0.00 0.27 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.949519277762352 - CCSD corr. energy: -0.314373186250209 - Total CCSD energy: -109.263892464012556 + Reference energy: -108.949519373572556 + CCSD corr. energy: -0.314373106927850 + Total CCSD energy: -109.263892480500413 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.06 0.06 0.06 0.06 0.00 - iterdrv 1 0.88 0.88 0.88 0.88 0.00 - pampt 11 0.14 0.14 0.14 0.15 0.00 - t2pm 11 0.03 0.03 0.03 0.04 0.00 - sxy 11 2.88 2.74 2.81 3.10 0.00 - t2eri 4056 0.41 0.38 0.42 0.43 0.00 - idx1 4056 0.41 0.38 0.42 0.43 0.00 - idx2 52 0.08 0.05 0.07 0.09 0.00 - idx34 11 0.00 0.00 0.00 0.00 0.00 - ht2pm 11 0.08 0.08 0.08 0.08 0.00 - itm 11 0.42 0.42 0.42 0.42 0.00 - pdiis 11 0.01 0.01 0.01 0.01 0.00 - Total 5.40 5.31 5.35 5.53 0.00 - step -1 energy -109.26389246 - gradient 0.000388 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.16 0.16 0.17 0.17 0.00 + pampt 13 0.06 0.06 0.06 0.06 0.00 + t2pm 13 0.05 0.05 0.05 0.05 0.00 + sxy 13 3.14 3.12 3.14 3.18 0.00 + t2eri 9594 0.07 0.06 0.07 0.07 0.00 + idx1 9594 0.04 0.04 0.04 0.05 0.00 + idx2 123 0.12 0.11 0.12 0.13 0.00 + idx34 13 0.00 0.00 0.00 0.00 0.00 + ht2pm 13 0.04 0.04 0.04 0.04 0.00 + itm 13 0.38 0.38 0.38 0.38 0.00 + pdiis 13 0.00 0.00 0.00 0.00 0.00 + Total 4.08 4.08 4.08 4.09 0.00 + step -1 energy -109.26389248 + gradient 0.000390 CCSD ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 n 0.000000 0.000000 -1.051433 0.000000 0.000000 0.000275 - 2 n 0.000000 0.000000 1.051433 0.000000 0.000000 -0.000275 + 1 n 0.000000 0.000000 -1.051432 0.000000 0.000000 0.000275 + 2 n 0.000000 0.000000 1.051432 0.000000 0.000000 -0.000275 @@ -7986,7 +8014,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -109.26404238 -2.5D-07 0.00027 0.00027 0.00015 0.00026 135.5 +@ 2 -109.26404238 -2.5D-07 0.00028 0.00028 0.00015 0.00026 126.2 ok ok ok ok @@ -7998,7 +8026,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.11279 -0.00027 + 1 Stretch 1 2 1.11279 -0.00028 ---------------------- @@ -8008,7 +8036,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -109.26404238 -2.5D-07 0.00027 0.00027 0.00015 0.00026 135.5 +@ 2 -109.26404238 -2.5D-07 0.00028 0.00028 0.00015 0.00026 126.2 ok ok ok ok @@ -8020,7 +8048,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.11279 -0.00027 + 1 Stretch 1 2 1.11279 -0.00028 @@ -8031,8 +8059,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 n 7.0000 0.00000000 0.00000000 -0.55639425 - 2 n 7.0000 0.00000000 0.00000000 0.55639425 + 1 n 7.0000 0.00000000 0.00000000 -0.55639407 + 2 n 7.0000 0.00000000 0.00000000 0.55639407 Atomic Mass ----------- @@ -8040,13 +8068,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 n 14.003070 - Effective nuclear repulsion energy (a.u.) 23.3015394265 + Effective nuclear repulsion energy (a.u.) 23.3015469176 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- @@ -8080,7 +8108,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 n | 1 n | 2.10287 | 1.11279 + 2 n | 1 n | 2.10286 | 1.11279 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== @@ -8088,7 +8116,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 71.1s wall: 100.2s + Task times cpu: 51.6s wall: 91.5s NWChem Input Module @@ -8145,8 +8173,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 n 7.0000 0.00000000 0.00000000 -0.55639425 - 2 n 7.0000 0.00000000 0.00000000 0.55639425 + 1 n 7.0000 0.00000000 0.00000000 -0.55639407 + 2 n 7.0000 0.00000000 0.00000000 0.55639407 Atomic Mass ----------- @@ -8154,13 +8182,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 n 14.003070 - Effective nuclear repulsion energy (a.u.) 23.3015394265 + Effective nuclear repulsion energy (a.u.) 23.3015469176 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- @@ -8219,7 +8247,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b3u 3 - Forming initial guess at 137.3s + Forming initial guess at 129.7s Loading old vectors from job with title : @@ -8239,11 +8267,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u - Starting SCF solution at 137.4s + Starting SCF solution at 129.8s @@ -8259,9 +8287,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -8270,24 +8298,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9513712492 2.34D-10 1.22D-10 92.7 + 1 -108.9513713303 2.34D-10 1.22D-10 64.0 movecs_lock 7 5 movecs_lock 5 7 movecs_lock 9 8 movecs_lock 8 9 - movecs_lock 16 15 - movecs_lock 15 16 Final RHF results ------------------ - Total SCF energy = -108.951371249198 - One-electron energy = -193.612015841878 - Two-electron energy = 61.359105166156 - Nuclear repulsion energy = 23.301539426524 + Total SCF energy = -108.951371330317 + One-electron energy = -193.612030498452 + Two-electron energy = 61.359112250547 + Nuclear repulsion energy = 23.301546917588 - Time for solution = 0.3s + Time for solution = 0.2s @@ -8303,7 +8329,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u Final eigenvalues @@ -8332,127 +8358,127 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568808D+01 Symmetry=b1u - MO Center= -6.2D-41, -1.5D-40, 8.0D-17, r^2= 3.3D-01 + MO Center= -1.1D-24, -3.5D-25, -1.2D-16, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.708307 1 N s 15 -0.708307 2 N s - Vector 3 Occ=2.000000D+00 E=-1.460098D+00 Symmetry=ag - MO Center= 1.0D-51, 7.0D-52, 2.7D-17, r^2= 4.5D-01 + Vector 3 Occ=2.000000D+00 E=-1.460099D+00 Symmetry=ag + MO Center= -4.1D-23, -2.9D-21, 7.5D-19, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334352 1 N s 16 0.334352 2 N s 6 0.214228 1 N pz 20 -0.214228 2 N pz 17 0.197941 2 N s 3 0.197941 1 N s - Vector 4 Occ=2.000000D+00 E=-7.789802D-01 Symmetry=b1u - MO Center= -1.3D-52, -5.0D-53, 3.9D-17, r^2= 1.3D+00 + Vector 4 Occ=2.000000D+00 E=-7.789800D-01 Symmetry=b1u + MO Center= -4.5D-21, -8.9D-21, -3.5D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422422 1 N s 17 -0.422422 2 N s 16 -0.329764 2 N s 2 0.329764 1 N s 6 -0.212970 1 N pz 20 -0.212970 2 N pz - Vector 5 Occ=2.000000D+00 E=-6.018241D-01 Symmetry=b3u - MO Center= -1.3D-34, -1.4D-37, 3.1D-17, r^2= 9.2D-01 + Vector 5 Occ=2.000000D+00 E=-6.018242D-01 Symmetry=b3u + MO Center= -6.9D-21, 4.9D-32, 3.7D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.425286 1 N px 18 0.425286 2 N px 7 0.260259 1 N px 21 0.260259 2 N px - Vector 6 Occ=2.000000D+00 E=-6.018241D-01 Symmetry=b2u - MO Center= 2.1D-37, -4.0D-35, 3.1D-17, r^2= 9.2D-01 + Vector 6 Occ=2.000000D+00 E=-6.018242D-01 Symmetry=b2u + MO Center= -9.8D-31, 1.6D-18, 3.0D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.425286 1 N py 19 0.425286 2 N py 8 0.260259 1 N py 22 0.260259 2 N py - Vector 7 Occ=2.000000D+00 E=-6.248953D-01 Symmetry=ag - MO Center= 6.7D-36, 6.9D-36, -2.1D-17, r^2= 1.3D+00 + Vector 7 Occ=2.000000D+00 E=-6.248954D-01 Symmetry=ag + MO Center= 4.0D-23, -1.0D-18, 6.1D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.454621 1 N pz 20 -0.454621 2 N pz - 17 -0.327383 2 N s 3 -0.327383 1 N s - 9 0.215074 1 N pz 23 -0.215074 2 N pz + 6 -0.454621 1 N pz 20 0.454621 2 N pz + 3 0.327383 1 N s 17 0.327383 2 N s + 9 -0.215074 1 N pz 23 0.215074 2 N pz - Vector 8 Occ=0.000000D+00 E= 1.677096D-01 Symmetry=b3g - MO Center= 4.2D-39, -6.4D-23, -4.0D-17, r^2= 1.4D+00 + Vector 8 Occ=0.000000D+00 E= 1.677098D-01 Symmetry=b3g + MO Center= 1.4D-32, 3.0D-19, 7.4D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.664639 1 N py 22 -0.664639 2 N py - 19 -0.429553 2 N py 5 0.429553 1 N py + 8 -0.664640 1 N py 22 0.664640 2 N py + 19 0.429553 2 N py 5 -0.429553 1 N py - Vector 9 Occ=0.000000D+00 E= 1.677096D-01 Symmetry=b2g - MO Center= -2.5D-23, -3.2D-39, -5.2D-17, r^2= 1.4D+00 + Vector 9 Occ=0.000000D+00 E= 1.677098D-01 Symmetry=b2g + MO Center= 5.4D-19, 1.5D-32, 5.0D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.664639 1 N px 21 -0.664639 2 N px - 18 -0.429553 2 N px 4 0.429553 1 N px + 7 -0.664640 1 N px 21 0.664640 2 N px + 18 0.429553 2 N px 4 -0.429553 1 N px - Vector 10 Occ=0.000000D+00 E= 5.895806D-01 Symmetry=b1u - MO Center= 4.0D-29, 1.0D-28, 1.4D-15, r^2= 3.2D+00 + Vector 10 Occ=0.000000D+00 E= 5.895808D-01 Symmetry=b1u + MO Center= -3.5D-20, -6.5D-20, -9.1D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.759110 1 N s 17 -3.759110 2 N s - 9 2.561936 1 N pz 23 2.561936 2 N pz - 16 -0.170608 2 N s 2 0.170608 1 N s + 3 3.759114 1 N s 17 -3.759114 2 N s + 9 2.561937 1 N pz 23 2.561937 2 N pz + 16 -0.170607 2 N s 2 0.170607 1 N s - Vector 11 Occ=0.000000D+00 E= 8.257310D-01 Symmetry=ag - MO Center= 5.1D-32, 3.8D-32, 3.2D-16, r^2= 2.2D+00 + Vector 11 Occ=0.000000D+00 E= 8.257308D-01 Symmetry=ag + MO Center= -5.2D-22, -6.4D-19, 3.3D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.935533 2 N pz 9 -0.935533 1 N pz 6 0.467124 1 N pz 20 -0.467124 2 N pz 2 0.296267 1 N s 16 0.296267 2 N s - 1 0.155146 1 N s 15 0.155146 2 N s + 15 0.155146 2 N s 1 0.155146 1 N s - Vector 12 Occ=0.000000D+00 E= 8.764186D-01 Symmetry=b2u - MO Center= -9.2D-37, 1.4D-32, 1.4D-17, r^2= 1.8D+00 + Vector 12 Occ=0.000000D+00 E= 8.764185D-01 Symmetry=b3u + MO Center= 2.5D-18, -1.6D-32, -3.2D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.647024 1 N py 19 0.647024 2 N py - 8 -0.620406 1 N py 22 -0.620406 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.764186D-01 Symmetry=b3u - MO Center= 1.8D-32, 2.9D-42, -1.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.647024 1 N px 18 0.647024 2 N px + 18 0.647024 2 N px 4 0.647024 1 N px 7 -0.620406 1 N px 21 -0.620406 2 N px - Vector 14 Occ=0.000000D+00 E= 9.905013D-01 Symmetry=ag - MO Center= -8.3D-36, 1.5D-34, 9.0D-16, r^2= 1.8D+00 + Vector 13 Occ=0.000000D+00 E= 8.764185D-01 Symmetry=b2u + MO Center= -1.1D-32, 2.1D-21, 4.2D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.040197 1 N s 16 1.040197 2 N s + 19 0.647024 2 N py 5 0.647024 1 N py + 8 -0.620406 1 N py 22 -0.620406 2 N py + + Vector 14 Occ=0.000000D+00 E= 9.905014D-01 Symmetry=ag + MO Center= -3.0D-18, 7.9D-20, 7.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.040197 2 N s 2 1.040197 1 N s 3 -0.935539 1 N s 17 -0.935539 2 N s - 1 0.427780 1 N s 15 0.427780 2 N s - 6 -0.263604 1 N pz 20 0.263604 2 N pz + 15 0.427780 2 N s 1 0.427780 1 N s + 20 0.263604 2 N pz 6 -0.263604 1 N pz 23 -0.180024 2 N pz 9 0.180024 1 N pz Vector 15 Occ=0.000000D+00 E= 1.047648D+00 Symmetry=b3g - MO Center= 7.0D-56, -2.8D-38, -7.8D-18, r^2= 2.0D+00 + MO Center= -4.3D-43, -1.4D-23, 1.9D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.147792 1 N py 22 -1.147792 2 N py - 19 0.731483 2 N py 5 -0.731483 1 N py + 8 -1.147792 1 N py 22 1.147792 2 N py + 19 -0.731483 2 N py 5 0.731483 1 N py Vector 16 Occ=0.000000D+00 E= 1.047648D+00 Symmetry=b2g - MO Center= -5.3D-39, 6.8D-57, -9.3D-17, r^2= 2.0D+00 + MO Center= 1.1D-21, 3.8D-37, -6.4D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.147792 1 N px 21 -1.147792 2 N px - 18 0.731483 2 N px 4 -0.731483 1 N px + 7 -1.147792 1 N px 21 1.147792 2 N px + 18 -0.731483 2 N px 4 0.731483 1 N px - Vector 17 Occ=0.000000D+00 E= 1.121468D+00 Symmetry=b1u - MO Center= -9.9D-18, -2.5D-17, -4.6D-16, r^2= 1.2D+00 + Vector 17 Occ=0.000000D+00 E= 1.121469D+00 Symmetry=b1u + MO Center= 1.1D-18, -1.5D-17, -1.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.761013 1 N pz 20 0.761013 2 N pz - 17 -0.425910 2 N s 3 0.425910 1 N s - 9 -0.305223 1 N pz 23 -0.305223 2 N pz + 6 0.761012 1 N pz 20 0.761012 2 N pz + 17 -0.425915 2 N s 3 0.425915 1 N s + 9 -0.305220 1 N pz 23 -0.305220 2 N pz 12 -0.226337 1 N d 0 26 0.226337 2 N d 0 - 16 0.198093 2 N s 2 -0.198093 1 N s + 16 0.198094 2 N s 2 -0.198094 1 N s center of mass @@ -8461,8 +8487,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 30.961086771906 0.000000000000 0.000000000000 - 0.000000000000 30.961086771906 0.000000000000 + 30.961066864950 0.000000000000 0.000000000000 + 0.000000000000 30.961066864950 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -8481,18 +8507,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 0.000000 0.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 - 2 2 0 0 -7.578405 0.000000 0.000000 + 2 2 0 0 -7.578404 0.000000 0.000000 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -7.578405 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.677707 0.000000 15.477149 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -7.578404 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -8.677707 0.000000 15.477140 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values @@ -8509,17 +8535,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of operator matrices in core: 30 Half-transformed integrals produced - Pass: 1 Index range: 3 - 7 Time: 0.13 + Pass: 1 Index range: 3 - 7 Time: 0.19 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.951371249197848 - MP2 Corr. energy: -0.310897099037284 - Total MP2 energy: -109.262268348235135 + Reference energy: -108.951371330316648 + MP2 Corr. energy: -0.310896988629521 + Total MP2 energy: -109.262268318946166 **************************************************************************** - the segmented parallel ccsd program: 16 nodes + the segmented parallel ccsd program: 8 nodes **************************************************************************** @@ -8538,10 +8564,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ***** ccsd parameters ***** iprt = 0 - convi = 0.100E-06 + convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 13104388 + memory 183497988 Restarting from old vector in ./n2.t2 @@ -8550,24 +8576,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3126711327 -3.127D-01 2.167D-08 0.55 0.00 0.49 - 2 -0.3126711366 -3.848D-09 2.262D-08 0.56 0.00 0.50 + 1 -0.3131305269 -3.131D-01 9.870D-02 0.31 0.00 0.26 + 2 -0.3111000231 2.031D-03 1.433D-02 0.30 0.00 0.26 + 3 -0.3126935474 -1.594D-03 5.379D-03 0.30 0.00 0.26 + 4 -0.3125336145 1.599D-04 1.462D-03 0.30 0.00 0.26 + 5 -0.3126643808 -1.308D-04 2.726D-04 0.30 0.00 0.27 + 6 -0.3126639276 4.533D-07 3.370D-05 0.31 0.00 0.27 + 7 -0.3126690600 -5.132D-06 4.579D-06 0.30 0.00 0.26 + 8 -0.3126704882 -1.428D-06 5.953D-06 0.31 0.00 0.26 + 9 -0.3126709043 -4.161D-07 1.768D-06 0.31 0.00 0.27 + 10 -0.3126710395 -1.352D-07 5.518D-07 0.30 0.00 0.26 + 11 -0.3126710516 -1.211D-08 7.874D-08 0.30 0.00 0.26 + 12 -0.3126710553 -3.690D-09 2.272D-08 0.30 0.00 0.26 + 13 -0.3126710547 6.246D-10 6.991D-09 0.30 0.00 0.26 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.951371249197848 - CCSD corr. energy: -0.312671136594277 - Total CCSD energy: -109.264042385792127 - memory 13104388 + Reference energy: -108.951371330316648 + CCSD corr. energy: -0.312671054660806 + Total CCSD energy: -109.264042384977466 + memory 183497988 *********triples calculation********* -nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 - memory available/node 13104260 +nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=******** + memory available/node ******** total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 @@ -8576,45 +8613,45 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 commencing integral evaluation 1 Time for integral evaluation pass 1 0.22 - Time for triples evaluation pass 1 0.30 + Time for triples evaluation pass 1 0.08 - pseudo-e(mp4) -0.13077239534085E-01 - pseudo-e(mp5) 0.73653766775249E-03 - e(t) -0.12340701866333E-01 + pseudo-e(mp4) -0.13077226071246E-01 + pseudo-e(mp5) 0.73653610989214E-03 + e(t) -0.12340689961354E-01 -------------- CCSD(T) Energy -------------- - Reference energy: -108.951371249197848 + Reference energy: -108.951371330316648 - CCSD corr. energy: -0.312671136594277 - T(CCSD) corr. energy: -0.013077239534085 - Total CCSD+T(CCSD) energy: -109.277119625326202 + CCSD corr. energy: -0.312671054660806 + T(CCSD) corr. energy: -0.013077226071246 + Total CCSD+T(CCSD) energy: -109.277119611048711 - CCSD corr. energy: -0.312671136594277 - (T) corr. energy: -0.012340701866333 - Total CCSD(T) energy: -109.276383087658457 + CCSD corr. energy: -0.312671054660806 + (T) corr. energy: -0.012340689961354 + Total CCSD(T) energy: -109.276383074938809 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.06 0.06 0.06 0.06 0.00 - iterdrv 1 0.23 0.23 0.23 0.23 0.00 - pampt 2 0.03 0.03 0.03 0.03 0.00 - t2pm 2 0.01 0.01 0.01 0.01 0.00 - sxy 2 0.55 0.50 0.51 0.55 0.00 - t2eri 702 0.07 0.07 0.08 0.08 0.00 - idx1 702 0.07 0.07 0.08 0.08 0.00 - idx2 9 0.01 0.01 0.01 0.02 0.00 - idx34 2 0.00 0.00 0.00 0.00 0.00 - ht2pm 2 0.01 0.01 0.01 0.01 0.00 - itm 2 0.08 0.08 0.08 0.08 0.00 - pdiis 2 0.00 0.00 0.00 0.00 0.00 - triples 1 0.30 0.30 0.30 0.30 0.00 - trpdrv 1 0.11 0.11 0.13 0.14 0.00 - dovvv 210 0.02 0.02 0.02 0.02 0.00 - doooo 210 0.02 0.02 0.02 0.02 0.00 - tengy 175 0.02 0.02 0.02 0.02 0.00 - Total 1.58 1.55 1.57 1.60 0.00 - Reference energy -109.27638309 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.17 0.17 0.17 0.17 0.00 + pampt 13 0.06 0.06 0.06 0.06 0.00 + t2pm 13 0.05 0.05 0.05 0.05 0.00 + sxy 13 3.16 3.11 3.14 3.16 0.00 + t2eri 8658 0.07 0.06 0.07 0.08 0.00 + idx1 8658 0.04 0.04 0.04 0.04 0.00 + idx2 111 0.11 0.11 0.12 0.14 0.00 + idx34 13 0.01 0.00 0.00 0.01 0.00 + ht2pm 13 0.04 0.04 0.04 0.04 0.00 + itm 13 0.38 0.38 0.38 0.38 0.00 + pdiis 13 0.00 0.00 0.00 0.00 0.00 + triples 1 0.27 0.27 0.27 0.27 0.00 + trpdrv 1 0.04 0.04 0.04 0.04 0.00 + dovvv 390 0.02 0.02 0.02 0.02 0.00 + doooo 390 0.01 0.01 0.01 0.01 0.00 + tengy 325 0.01 0.01 0.01 0.01 0.00 + Total 4.43 4.42 4.43 4.43 0.00 + Reference energy -109.27638307 Saving state for ccsd(t) with suffix numg @@ -8663,7 +8700,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 b3u 3 - Forming initial guess at 141.2s + Forming initial guess at 136.2s Loading old vectors from job with title : @@ -8683,11 +8720,11 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u - Starting SCF solution at 141.3s + Starting SCF solution at 136.3s @@ -8703,9 +8740,9 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -8714,30 +8751,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9528630625 2.46D-02 1.19D-02 95.0 - 2 -108.9529076055 4.81D-04 2.00D-04 95.1 - 3 -108.9529076190 3.04D-08 1.78D-08 95.3 - 4 -108.9529076190 4.06D-10 2.21D-10 95.4 + 1 -108.9528631281 2.46D-02 1.19D-02 68.7 + 2 -108.9529076711 4.81D-04 2.00D-04 68.7 + 3 -108.9529076846 3.04D-08 1.78D-08 68.8 + 4 -108.9529076846 4.06D-10 2.21D-10 68.9 movecs_lock 6 5 movecs_lock 7 6 movecs_lock 5 7 - movecs_lock 13 12 - movecs_lock 12 13 + movecs_lock 9 8 + movecs_lock 8 9 movecs_lock 16 15 movecs_lock 15 16 - movecs_lock 27 26 - movecs_lock 26 27 Final RHF results ------------------ - Total SCF energy = -108.952907618964 - One-electron energy = -193.920366178661 - Two-electron energy = 61.508151207003 - Nuclear repulsion energy = 23.459307352694 + Total SCF energy = -108.952907684595 + One-electron energy = -193.920381002618 + Two-electron energy = 61.508158372482 + Nuclear repulsion energy = 23.459314945541 - Time for solution = 0.6s + Time for solution = 0.4s @@ -8753,7 +8788,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u Final eigenvalues @@ -8773,7 +8808,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 0.8229 12 0.8744 13 0.8744 - 14 0.9913 + 14 0.9914 15 1.0493 16 1.0493 17 1.1328 @@ -8782,127 +8817,127 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568559D+01 Symmetry=b1u - MO Center= -9.9D-24, -2.5D-23, 1.7D-18, r^2= 3.2D-01 + MO Center= 2.9D-23, 9.0D-24, 8.3D-17, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.708348 2 N s 1 -0.708348 1 N s Vector 3 Occ=2.000000D+00 E=-1.465590D+00 Symmetry=ag - MO Center= -5.2D-35, -3.9D-35, -2.5D-17, r^2= 4.5D-01 + MO Center= 7.7D-23, 5.7D-21, -4.3D-18, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334223 1 N s 16 0.334223 2 N s 6 0.216013 1 N pz 20 -0.216013 2 N pz - 3 0.196011 1 N s 17 0.196011 2 N s + 17 0.196011 2 N s 3 0.196011 1 N s - Vector 4 Occ=2.000000D+00 E=-7.765685D-01 Symmetry=b1u - MO Center= -2.6D-21, -6.6D-21, 2.4D-17, r^2= 1.3D+00 + Vector 4 Occ=2.000000D+00 E=-7.765684D-01 Symmetry=b1u + MO Center= -6.9D-36, 1.4D-35, 2.1D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422171 1 N s 17 -0.422171 2 N s 16 -0.328616 2 N s 2 0.328616 1 N s 6 -0.214448 1 N pz 20 -0.214448 2 N pz - Vector 5 Occ=2.000000D+00 E=-6.049407D-01 Symmetry=b3u - MO Center= -1.6D-34, -2.0D-37, 2.3D-17, r^2= 9.1D-01 + Vector 5 Occ=2.000000D+00 E=-6.049408D-01 Symmetry=b3u + MO Center= -9.9D-21, 7.0D-32, -1.9D-17, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.425850 1 N px 18 0.425850 2 N px 7 0.258613 1 N px 21 0.258613 2 N px - Vector 6 Occ=2.000000D+00 E=-6.049407D-01 Symmetry=b2u - MO Center= 4.2D-37, -8.3D-35, 4.7D-17, r^2= 9.1D-01 + Vector 6 Occ=2.000000D+00 E=-6.049408D-01 Symmetry=b2u + MO Center= -1.1D-30, 1.6D-18, -1.7D-17, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.425850 1 N py 19 0.425850 2 N py 8 0.258613 1 N py 22 0.258613 2 N py Vector 7 Occ=2.000000D+00 E=-6.255621D-01 Symmetry=ag - MO Center= -6.8D-36, 2.8D-37, -1.2D-17, r^2= 1.3D+00 + MO Center= -8.7D-22, -1.0D-18, 2.1D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.454441 1 N pz 20 -0.454441 2 N pz - 17 -0.329013 2 N s 3 -0.329013 1 N s - 9 0.214183 1 N pz 23 -0.214183 2 N pz + 6 -0.454441 1 N pz 20 0.454441 2 N pz + 3 0.329013 1 N s 17 0.329013 2 N s + 9 -0.214183 1 N pz 23 0.214183 2 N pz - Vector 8 Occ=0.000000D+00 E= 1.716275D-01 Symmetry=b3g - MO Center= 2.6D-37, -4.0D-21, 7.2D-17, r^2= 1.4D+00 + Vector 8 Occ=0.000000D+00 E= 1.716277D-01 Symmetry=b3g + MO Center= 1.4D-32, 3.4D-19, -7.5D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.670904 1 N py 22 -0.670904 2 N py - 19 -0.428674 2 N py 5 0.428674 1 N py + 8 -0.670904 1 N py 22 0.670904 2 N py + 19 0.428674 2 N py 5 -0.428674 1 N py - Vector 9 Occ=0.000000D+00 E= 1.716275D-01 Symmetry=b2g - MO Center= -1.6D-21, -2.0D-37, -5.8D-17, r^2= 1.4D+00 + Vector 9 Occ=0.000000D+00 E= 1.716277D-01 Symmetry=b2g + MO Center= 5.5D-19, 1.5D-32, -2.2D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.670904 1 N px 21 -0.670904 2 N px - 18 -0.428674 2 N px 4 0.428674 1 N px + 7 -0.670904 1 N px 21 0.670904 2 N px + 18 0.428674 2 N px 4 -0.428674 1 N px - Vector 10 Occ=0.000000D+00 E= 5.921508D-01 Symmetry=b1u - MO Center= -1.5D-21, -3.7D-21, -2.7D-15, r^2= 3.2D+00 + Vector 10 Occ=0.000000D+00 E= 5.921509D-01 Symmetry=b1u + MO Center= -5.5D-20, -1.0D-19, -4.1D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.849596 1 N s 17 -3.849596 2 N s - 9 2.597571 1 N pz 23 2.597571 2 N pz - 2 0.169634 1 N s 16 -0.169634 2 N s + 3 -3.849600 1 N s 17 3.849600 2 N s + 9 -2.597572 1 N pz 23 -2.597572 2 N pz + 2 -0.169634 1 N s 16 0.169634 2 N s - Vector 11 Occ=0.000000D+00 E= 8.229248D-01 Symmetry=ag - MO Center= 5.1D-32, 3.8D-32, -3.7D-16, r^2= 2.2D+00 + Vector 11 Occ=0.000000D+00 E= 8.229247D-01 Symmetry=ag + MO Center= -4.1D-22, -6.4D-19, -1.1D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.940671 2 N pz 9 -0.940671 1 N pz - 6 0.463637 1 N pz 20 -0.463637 2 N pz - 2 0.299097 1 N s 16 0.299097 2 N s - 1 0.156497 1 N s 15 0.156497 2 N s + 9 -0.940671 1 N pz 23 0.940671 2 N pz + 20 -0.463637 2 N pz 6 0.463637 1 N pz + 16 0.299097 2 N s 2 0.299097 1 N s + 15 0.156497 2 N s 1 0.156497 1 N s - Vector 12 Occ=0.000000D+00 E= 8.743589D-01 Symmetry=b2u - MO Center= -1.3D-36, 1.4D-32, -9.3D-18, r^2= 1.7D+00 + Vector 12 Occ=0.000000D+00 E= 8.743588D-01 Symmetry=b3u + MO Center= 2.5D-18, -5.3D-32, 8.5D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.644686 1 N py 19 0.644686 2 N py - 8 -0.620156 1 N py 22 -0.620156 2 N py + 18 0.644686 2 N px 4 0.644686 1 N px + 21 -0.620156 2 N px 7 -0.620156 1 N px - Vector 13 Occ=0.000000D+00 E= 8.743589D-01 Symmetry=b3u - MO Center= 1.8D-32, 1.2D-37, 2.8D-17, r^2= 1.7D+00 + Vector 13 Occ=0.000000D+00 E= 8.743588D-01 Symmetry=b2u + MO Center= 2.7D-31, 4.8D-21, 1.3D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.644686 1 N px 18 0.644686 2 N px - 7 -0.620156 1 N px 21 -0.620156 2 N px + 19 0.644686 2 N py 5 0.644686 1 N py + 22 -0.620156 2 N py 8 -0.620156 1 N py Vector 14 Occ=0.000000D+00 E= 9.913500D-01 Symmetry=ag - MO Center= 4.8D-35, 2.4D-34, -2.2D-16, r^2= 1.8D+00 + MO Center= -3.0D-18, 8.1D-20, -1.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.039323 1 N s 16 1.039323 2 N s + 16 1.039323 2 N s 2 1.039323 1 N s 17 -0.934544 2 N s 3 -0.934544 1 N s 1 0.427423 1 N s 15 0.427423 2 N s 6 -0.266392 1 N pz 20 0.266392 2 N pz 9 0.180843 1 N pz 23 -0.180843 2 N pz Vector 15 Occ=0.000000D+00 E= 1.049309D+00 Symmetry=b3g - MO Center= -2.7D-37, 6.5D-20, -3.3D-17, r^2= 2.0D+00 + MO Center= 2.2D-37, 4.0D-20, 1.6D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.152488 1 N py 22 -1.152488 2 N py - 19 0.732077 2 N py 5 -0.732077 1 N py + 22 -1.152489 2 N py 8 1.152489 1 N py + 5 -0.732077 1 N py 19 0.732077 2 N py Vector 16 Occ=0.000000D+00 E= 1.049309D+00 Symmetry=b2g - MO Center= -2.3D-23, 1.9D-43, 5.0D-17, r^2= 2.0D+00 + MO Center= 7.2D-26, 7.5D-43, -2.0D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.152488 1 N px 21 -1.152488 2 N px - 18 0.732077 2 N px 4 -0.732077 1 N px + 7 -1.152489 1 N px 21 1.152489 2 N px + 4 0.732077 1 N px 18 -0.732077 2 N px - Vector 17 Occ=0.000000D+00 E= 1.132756D+00 Symmetry=b1u - MO Center= -9.9D-18, -2.5D-17, -8.9D-16, r^2= 1.2D+00 + Vector 17 Occ=0.000000D+00 E= 1.132757D+00 Symmetry=b1u + MO Center= 1.0D-18, -1.5D-17, -5.3D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.758495 1 N pz 20 0.758495 2 N pz - 17 -0.533451 2 N s 3 0.533451 1 N s - 9 -0.247444 1 N pz 23 -0.247444 2 N pz + 17 -0.533456 2 N s 3 0.533456 1 N s + 9 -0.247441 1 N pz 23 -0.247441 2 N pz 12 -0.228451 1 N d 0 26 0.228451 2 N d 0 - 16 0.211689 2 N s 2 -0.211689 1 N s + 16 0.211690 2 N s 2 -0.211690 1 N s center of mass @@ -8911,8 +8946,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 30.546049681285 0.000000000000 0.000000000000 - 0.000000000000 30.546049681285 0.000000000000 + 30.546029908207 0.000000000000 0.000000000000 + 0.000000000000 30.546029908207 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -8931,18 +8966,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 0.000000 0.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 - 2 2 0 0 -7.559193 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -7.559193 0.000000 0.000000 + 2 2 0 0 -7.559192 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -7.559192 0.000000 0.000000 2 0 1 1 -0.000000 0.000000 0.000000 - 2 0 0 2 -8.672441 0.000000 15.269676 + 2 0 0 2 -8.672440 0.000000 15.269667 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values @@ -8959,17 +8994,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of operator matrices in core: 30 Half-transformed integrals produced - Pass: 1 Index range: 3 - 7 Time: 0.13 + Pass: 1 Index range: 3 - 7 Time: 0.18 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.952907618963834 - MP2 Corr. energy: -0.308601462122490 - Total MP2 energy: -109.261509081086337 + Reference energy: -108.952907684595178 + MP2 Corr. energy: -0.308601353049740 + Total MP2 energy: -109.261509037644909 **************************************************************************** - the segmented parallel ccsd program: 16 nodes + the segmented parallel ccsd program: 8 nodes **************************************************************************** @@ -8988,10 +9023,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ***** ccsd parameters ***** iprt = 0 - convi = 0.100E-06 + convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 13104388 + memory 183497988 Restarting from old vector in ./n2.t2 @@ -9000,33 +9035,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3115054684 -3.115D-01 7.653D-02 0.55 0.00 0.49 - 2 -0.3096678911 1.838D-03 1.149D-02 0.56 0.00 0.50 - 3 -0.3110367989 -1.369D-03 6.464D-03 0.55 0.00 0.49 - 4 -0.3108838059 1.530D-04 1.624D-04 0.56 0.00 0.50 - 5 -0.3109740160 -9.021D-05 1.019D-04 0.56 0.00 0.50 - 6 -0.3109749281 -9.121D-07 1.818D-05 0.55 0.00 0.49 - 7 -0.3109764191 -1.491D-06 8.357D-06 0.56 0.00 0.50 - 8 -0.3109768807 -4.616D-07 2.046D-06 0.56 0.00 0.50 - 9 -0.3109770114 -1.307D-07 8.158D-07 0.56 0.00 0.50 - 10 -0.3109770757 -6.426D-08 1.288D-07 0.56 0.00 0.50 - 11 -0.3109770801 -4.498D-09 4.848D-08 0.56 0.00 0.50 + 1 -0.3140668501 -3.141D-01 1.167D-01 0.31 0.00 0.26 + 2 -0.3060488178 8.018D-03 1.508D-02 0.31 0.00 0.26 + 3 -0.3106186611 -4.570D-03 6.189D-03 0.30 0.00 0.26 + 4 -0.3105610251 5.764D-05 1.653D-03 0.30 0.00 0.26 + 5 -0.3109362352 -3.752D-04 5.798D-04 0.30 0.00 0.26 + 6 -0.3109631230 -2.689D-05 1.904D-04 0.30 0.00 0.26 + 7 -0.3109722270 -9.104D-06 1.184D-04 0.30 0.00 0.26 + 8 -0.3109760316 -3.805D-06 1.064D-05 0.30 0.00 0.26 + 9 -0.3109766129 -5.813D-07 1.666D-06 0.30 0.00 0.26 + 10 -0.3109769638 -3.509D-07 1.071D-06 0.31 0.00 0.27 + 11 -0.3109769841 -2.032D-08 6.399D-07 0.30 0.00 0.26 + 12 -0.3109770036 -1.944D-08 9.593D-08 0.30 0.00 0.26 + 13 -0.3109770038 -2.791D-10 1.149D-08 0.30 0.00 0.27 + 14 -0.3109770043 -4.338D-10 6.213D-09 0.30 0.00 0.26 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.952907618963834 - CCSD corr. energy: -0.310977080149301 - Total CCSD energy: -109.263884699113145 - memory 13104388 + Reference energy: -108.952907684595178 + CCSD corr. energy: -0.310977004282775 + Total CCSD energy: -109.263884688877954 + memory 183497988 *********triples calculation********* -nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 - memory available/node 13104260 +nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=******** + memory available/node ******** total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 @@ -9034,46 +9072,46 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 number of triples passes 1 commencing integral evaluation 1 - Time for integral evaluation pass 1 0.24 - Time for triples evaluation pass 1 0.29 + Time for integral evaluation pass 1 0.21 + Time for triples evaluation pass 1 0.06 - pseudo-e(mp4) -0.12804871083577E-01 - pseudo-e(mp5) 0.70425926179353E-03 - e(t) -0.12100611821783E-01 + pseudo-e(mp4) -0.12804858859958E-01 + pseudo-e(mp5) 0.70425775697592E-03 + e(t) -0.12100601102982E-01 -------------- CCSD(T) Energy -------------- - Reference energy: -108.952907618963834 + Reference energy: -108.952907684595178 - CCSD corr. energy: -0.310977080149301 - T(CCSD) corr. energy: -0.012804871083577 - Total CCSD+T(CCSD) energy: -109.276689570196715 + CCSD corr. energy: -0.310977004282775 + T(CCSD) corr. energy: -0.012804858859958 + Total CCSD+T(CCSD) energy: -109.276689547737904 - CCSD corr. energy: -0.310977080149301 - (T) corr. energy: -0.012100611821783 - Total CCSD(T) energy: -109.275985310934920 + CCSD corr. energy: -0.310977004282775 + (T) corr. energy: -0.012100601102982 + Total CCSD(T) energy: -109.275985289980948 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.05 0.05 0.05 0.06 0.00 - iterdrv 1 0.90 0.90 0.91 0.91 0.00 - pampt 11 0.14 0.14 0.14 0.15 0.00 - t2pm 11 0.04 0.03 0.04 0.04 0.00 - sxy 11 2.76 2.76 2.85 3.23 0.00 - t2eri 4290 0.43 0.36 0.42 0.43 0.00 - idx1 4290 0.43 0.36 0.42 0.43 0.00 - idx2 55 0.09 0.05 0.07 0.09 0.00 - idx34 11 0.00 0.00 0.00 0.00 0.00 - ht2pm 11 0.08 0.08 0.08 0.08 0.00 - itm 11 0.42 0.42 0.42 0.42 0.00 - pdiis 11 0.01 0.01 0.01 0.01 0.00 - triples 1 0.34 0.34 0.34 0.34 0.00 - trpdrv 1 0.11 0.11 0.12 0.14 0.00 - dovvv 210 0.02 0.02 0.02 0.02 0.00 - doooo 210 0.02 0.02 0.02 0.02 0.00 - tengy 175 0.02 0.02 0.02 0.02 0.00 - Total 5.88 5.88 5.93 6.16 0.00 - step 1 energy -109.27598531 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.17 0.17 0.18 0.18 0.00 + pampt 14 0.06 0.06 0.06 0.06 0.00 + t2pm 14 0.05 0.05 0.05 0.05 0.00 + sxy 14 3.39 3.34 3.38 3.40 0.00 + t2eri 9672 0.07 0.07 0.07 0.08 0.00 + idx1 9672 0.04 0.04 0.04 0.05 0.00 + idx2 124 0.12 0.12 0.13 0.15 0.00 + idx34 14 0.01 0.00 0.00 0.01 0.00 + ht2pm 14 0.04 0.04 0.04 0.04 0.00 + itm 14 0.41 0.41 0.41 0.41 0.00 + pdiis 14 0.00 0.00 0.00 0.00 0.00 + triples 1 0.28 0.28 0.28 0.28 0.00 + trpdrv 1 0.02 0.02 0.03 0.03 0.00 + dovvv 420 0.02 0.02 0.02 0.02 0.00 + doooo 420 0.01 0.01 0.01 0.01 0.00 + tengy 350 0.01 0.01 0.01 0.01 0.00 + Total 4.73 4.72 4.72 4.73 0.00 + step 1 energy -109.27598529 NWChem SCF Module ----------------- @@ -9113,7 +9151,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 b3u 3 - Forming initial guess at 151.3s + Forming initial guess at 144.3s Loading old vectors from job with title : @@ -9133,11 +9171,11 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u - Starting SCF solution at 151.4s + Starting SCF solution at 144.4s @@ -9153,9 +9191,9 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -9164,12 +9202,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9494753237 2.43D-02 1.17D-02 102.6 - 2 -108.9495192654 4.80D-04 2.07D-04 102.7 - 3 -108.9495192778 2.08D-07 8.62D-08 102.9 - 4 -108.9495192778 8.08D-10 3.44D-10 103.0 - movecs_lock 7 5 + 1 -108.9494754195 2.43D-02 1.17D-02 73.8 + 2 -108.9495193612 4.80D-04 2.07D-04 73.8 + 3 -108.9495193736 2.08D-07 8.62D-08 73.9 + 4 -108.9495193736 8.08D-10 3.44D-10 73.9 + movecs_lock 6 5 + movecs_lock 7 6 movecs_lock 5 7 + movecs_lock 9 8 + movecs_lock 8 9 + movecs_lock 13 12 + movecs_lock 12 13 movecs_lock 27 26 movecs_lock 26 27 @@ -9177,12 +9220,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Final RHF results ------------------ - Total SCF energy = -108.949519277762 - One-electron energy = -193.307143488591 - Two-electron energy = 61.211744852645 - Nuclear repulsion energy = 23.145879358184 + Total SCF energy = -108.949519373573 + One-electron energy = -193.307157980026 + Two-electron energy = 61.211751856956 + Nuclear repulsion energy = 23.145886749498 - Time for solution = 0.6s + Time for solution = 0.4s @@ -9198,7 +9241,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u Final eigenvalues @@ -9227,137 +9270,137 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569056D+01 Symmetry=b1u - MO Center= 9.6D-24, 2.4D-23, 1.5D-16, r^2= 3.3D-01 + MO Center= -3.1D-23, -9.8D-24, 2.9D-16, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.708267 2 N s 1 -0.708267 1 N s - Vector 3 Occ=2.000000D+00 E=-1.454631D+00 Symmetry=ag - MO Center= 5.1D-35, 3.8D-35, 3.3D-17, r^2= 4.6D-01 + Vector 3 Occ=2.000000D+00 E=-1.454632D+00 Symmetry=ag + MO Center= -1.7D-22, -1.2D-20, 4.0D-18, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334471 1 N s 16 0.334471 2 N s 6 0.212436 1 N pz 20 -0.212436 2 N pz - 3 0.199883 1 N s 17 0.199883 2 N s + 17 0.199883 2 N s 3 0.199883 1 N s - Vector 4 Occ=2.000000D+00 E=-7.813779D-01 Symmetry=b1u - MO Center= 2.7D-21, 6.7D-21, 3.1D-17, r^2= 1.3D+00 + Vector 4 Occ=2.000000D+00 E=-7.813778D-01 Symmetry=b1u + MO Center= 4.6D-22, 3.1D-21, -8.1D-19, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422668 1 N s 17 -0.422668 2 N s 16 -0.330902 2 N s 2 0.330902 1 N s - 6 -0.211481 1 N pz 20 -0.211481 2 N pz + 20 -0.211481 2 N pz 6 -0.211481 1 N pz - Vector 5 Occ=2.000000D+00 E=-5.987489D-01 Symmetry=b3u - MO Center= -2.7D-37, -2.5D-41, -1.6D-17, r^2= 9.2D-01 + Vector 5 Occ=2.000000D+00 E=-5.987490D-01 Symmetry=b3u + MO Center= -3.8D-21, 2.8D-32, -1.6D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.424733 1 N px 18 0.424733 2 N px 7 0.261886 1 N px 21 0.261886 2 N px - Vector 6 Occ=2.000000D+00 E=-5.987489D-01 Symmetry=b2u - MO Center= 1.6D-39, 1.7D-36, -3.8D-17, r^2= 9.2D-01 + Vector 6 Occ=2.000000D+00 E=-5.987490D-01 Symmetry=b2u + MO Center= -8.1D-31, 5.8D-19, -3.9D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.424733 1 N py 19 0.424733 2 N py 8 0.261886 1 N py 22 0.261886 2 N py Vector 7 Occ=2.000000D+00 E=-6.242149D-01 Symmetry=ag - MO Center= -2.5D-35, 5.8D-36, -1.2D-16, r^2= 1.3D+00 + MO Center= -2.2D-36, -5.1D-35, 6.2D-18, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.454799 1 N pz 20 -0.454799 2 N pz - 3 -0.325723 1 N s 17 -0.325723 2 N s - 9 0.215969 1 N pz 23 -0.215969 2 N pz + 6 -0.454799 1 N pz 20 0.454799 2 N pz + 17 0.325723 2 N s 3 0.325723 1 N s + 9 -0.215969 1 N pz 23 0.215969 2 N pz - Vector 8 Occ=0.000000D+00 E= 1.638294D-01 Symmetry=b3g - MO Center= -2.7D-37, 4.0D-21, 7.8D-17, r^2= 1.4D+00 + Vector 8 Occ=0.000000D+00 E= 1.638296D-01 Symmetry=b3g + MO Center= 1.4D-32, 2.5D-19, -8.0D-19, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.658520 1 N py 22 -0.658520 2 N py - 19 -0.430404 2 N py 5 0.430404 1 N py + 8 -0.658520 1 N py 22 0.658520 2 N py + 19 0.430404 2 N py 5 -0.430404 1 N py - Vector 9 Occ=0.000000D+00 E= 1.638294D-01 Symmetry=b2g - MO Center= 1.6D-21, 2.0D-37, 2.6D-17, r^2= 1.4D+00 + Vector 9 Occ=0.000000D+00 E= 1.638296D-01 Symmetry=b2g + MO Center= 5.2D-19, 1.5D-32, 7.2D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.658520 1 N px 21 -0.658520 2 N px - 18 -0.430404 2 N px 4 0.430404 1 N px + 7 -0.658520 1 N px 21 0.658520 2 N px + 18 0.430404 2 N px 4 -0.430404 1 N px - Vector 10 Occ=0.000000D+00 E= 5.868752D-01 Symmetry=b1u - MO Center= -7.4D-22, -1.9D-21, -8.2D-16, r^2= 3.2D+00 + Vector 10 Occ=0.000000D+00 E= 5.868753D-01 Symmetry=b1u + MO Center= -1.5D-20, -2.8D-20, -7.4D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.669898 1 N s 17 -3.669898 2 N s - 9 2.526077 1 N pz 23 2.526077 2 N pz + 3 3.669902 1 N s 17 -3.669902 2 N s + 9 2.526078 1 N pz 23 2.526078 2 N pz 16 -0.171625 2 N s 2 0.171625 1 N s - Vector 11 Occ=0.000000D+00 E= 8.285539D-01 Symmetry=ag - MO Center= 5.1D-32, 3.8D-32, -3.6D-16, r^2= 2.2D+00 + Vector 11 Occ=0.000000D+00 E= 8.285538D-01 Symmetry=ag + MO Center= 6.6D-23, -6.4D-19, 1.9D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.930534 2 N pz 9 -0.930534 1 N pz - 6 0.470663 1 N pz 20 -0.470663 2 N pz - 2 0.293182 1 N s 16 0.293182 2 N s - 1 0.153685 1 N s 15 0.153685 2 N s + 23 -0.930534 2 N pz 9 0.930534 1 N pz + 6 -0.470663 1 N pz 20 0.470663 2 N pz + 2 -0.293182 1 N s 16 -0.293182 2 N s + 15 -0.153685 2 N s 1 -0.153685 1 N s - Vector 12 Occ=0.000000D+00 E= 8.784330D-01 Symmetry=b2u - MO Center= -5.3D-37, 1.4D-32, 9.8D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.649335 1 N py 19 0.649335 2 N py - 8 -0.620657 1 N py 22 -0.620657 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.784330D-01 Symmetry=b3u - MO Center= 1.8D-32, -4.3D-38, -2.0D-17, r^2= 1.8D+00 + Vector 12 Occ=0.000000D+00 E= 8.784329D-01 Symmetry=b3u + MO Center= 2.5D-18, 2.4D-32, 1.1D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649335 1 N px 18 0.649335 2 N px 7 -0.620657 1 N px 21 -0.620657 2 N px - Vector 14 Occ=0.000000D+00 E= 9.896813D-01 Symmetry=ag - MO Center= -1.8D-35, 1.3D-34, 3.5D-16, r^2= 1.8D+00 + Vector 13 Occ=0.000000D+00 E= 8.784329D-01 Symmetry=b2u + MO Center= -3.1D-31, -6.0D-22, -8.0D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.041136 1 N s 16 1.041136 2 N s + 5 0.649335 1 N py 19 0.649335 2 N py + 8 -0.620657 1 N py 22 -0.620657 2 N py + + Vector 14 Occ=0.000000D+00 E= 9.896813D-01 Symmetry=ag + MO Center= -3.0D-18, 7.6D-20, 1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.041136 2 N s 2 1.041136 1 N s 3 -0.936527 1 N s 17 -0.936527 2 N s - 1 0.428167 1 N s 15 0.428167 2 N s - 20 0.260694 2 N pz 6 -0.260694 1 N pz - 23 -0.178971 2 N pz 9 0.178971 1 N pz + 15 0.428167 2 N s 1 0.428167 1 N s + 6 -0.260694 1 N pz 20 0.260694 2 N pz + 23 -0.178972 2 N pz 9 0.178972 1 N pz Vector 15 Occ=0.000000D+00 E= 1.046028D+00 Symmetry=b3g - MO Center= -4.8D-43, -1.7D-23, 4.9D-17, r^2= 2.0D+00 + MO Center= 6.8D-45, -6.5D-25, 1.6D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.143150 1 N py 22 -1.143150 2 N py + 22 -1.143150 2 N py 8 1.143150 1 N py 19 0.730880 2 N py 5 -0.730880 1 N py Vector 16 Occ=0.000000D+00 E= 1.046028D+00 Symmetry=b2g - MO Center= -2.6D-20, -2.3D-37, -1.1D-16, r^2= 2.0D+00 + MO Center= 5.3D-24, 1.1D-45, -6.4D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.143150 1 N px 21 -1.143150 2 N px - 18 0.730880 2 N px 4 -0.730880 1 N px + 7 -1.143150 1 N px 21 1.143150 2 N px + 18 -0.730880 2 N px 4 0.730880 1 N px Vector 17 Occ=0.000000D+00 E= 1.110348D+00 Symmetry=b1u - MO Center= -9.9D-18, -2.5D-17, -8.4D-16, r^2= 1.2D+00 + MO Center= 1.1D-18, -1.5D-17, -2.4D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.763252 1 N pz 20 0.763252 2 N pz - 9 -0.361341 1 N pz 23 -0.361341 2 N pz - 17 -0.323659 2 N s 3 0.323659 1 N s + 6 0.763251 1 N pz 20 0.763251 2 N pz + 9 -0.361339 1 N pz 23 -0.361339 2 N pz + 17 -0.323664 2 N s 3 0.323664 1 N s 12 -0.224128 1 N d 0 26 0.224128 2 N d 0 16 0.185373 2 N s 2 -0.185373 1 N s center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 + x = 0.00000000 y = 0.00000000 z = -0.00000000 moments of inertia (a.u.) ------------------ - 31.378924476527 0.000000000000 0.000000000000 - 0.000000000000 31.378924476527 0.000000000000 + 31.378904435693 0.000000000000 0.000000000000 + 0.000000000000 31.378904435693 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -9375,19 +9418,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 14.000000 - 1 1 0 0 -0.000000 0.000000 0.000000 + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 -0.000000 0.000000 0.000000 - 1 0 0 1 -0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 -0.000000 - 2 2 0 0 -7.597429 0.000000 0.000000 - 2 1 1 0 -0.000000 0.000000 0.000000 + 2 2 0 0 -7.597428 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -7.597429 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.682683 0.000000 15.686023 + 2 0 2 0 -7.597428 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -8.682683 0.000000 15.686012 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values @@ -9404,17 +9447,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of operator matrices in core: 30 Half-transformed integrals produced - Pass: 1 Index range: 3 - 7 Time: 0.13 + Pass: 1 Index range: 3 - 7 Time: 0.18 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.949519277762352 - MP2 Corr. energy: -0.313220903178528 - Total MP2 energy: -109.262740180940888 + Reference energy: -108.949519373572577 + MP2 Corr. energy: -0.313220791412881 + Total MP2 energy: -109.262740164985450 **************************************************************************** - the segmented parallel ccsd program: 16 nodes + the segmented parallel ccsd program: 8 nodes **************************************************************************** @@ -9433,10 +9476,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ***** ccsd parameters ***** iprt = 0 - convi = 0.100E-06 + convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 13104388 + memory 183497988 Restarting from old vector in ./n2.t2 @@ -9445,31 +9488,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3143704608 -3.144D-01 8.290D-03 0.55 0.00 0.49 - 2 -0.3142622353 1.082D-04 5.246D-04 0.56 0.00 0.50 - 3 -0.3143574859 -9.525D-05 4.309D-04 0.55 0.00 0.49 - 4 -0.3143617437 -4.258D-06 7.086D-05 0.56 0.00 0.50 - 5 -0.3143721741 -1.043D-05 1.675D-06 0.56 0.00 0.50 - 6 -0.3143729532 -7.791D-07 3.065D-06 0.56 0.00 0.50 - 7 -0.3143731458 -1.925D-07 5.715D-07 0.55 0.00 0.49 - 8 -0.3143731744 -2.864D-08 1.065D-07 0.55 0.00 0.49 - 9 -0.3143731864 -1.199D-08 8.483D-08 0.56 0.00 0.49 + 1 -0.3189339992 -3.189D-01 7.685D-02 0.30 0.00 0.26 + 2 -0.3103707603 8.563D-03 3.901D-02 0.31 0.00 0.26 + 3 -0.3143279702 -3.957D-03 1.292D-02 0.30 0.00 0.26 + 4 -0.3140158807 3.121D-04 1.567D-03 0.30 0.00 0.26 + 5 -0.3143329578 -3.171D-04 9.740D-04 0.30 0.00 0.26 + 6 -0.3143610729 -2.812D-05 1.658D-04 0.30 0.00 0.26 + 7 -0.3143698691 -8.796D-06 7.424D-05 0.30 0.00 0.26 + 8 -0.3143725372 -2.668D-06 1.172D-05 0.30 0.00 0.26 + 9 -0.3143728819 -3.447D-07 2.837D-06 0.30 0.00 0.26 + 10 -0.3143730752 -1.933D-07 3.821D-07 0.30 0.00 0.26 + 11 -0.3143730976 -2.240D-08 4.032D-07 0.31 0.00 0.26 + 12 -0.3143731080 -1.040D-08 4.836D-08 0.30 0.00 0.26 + 13 -0.3143731068 1.227D-09 2.874D-08 0.30 0.00 0.26 + 14 -0.3143731071 -2.721D-10 5.556D-09 0.30 0.00 0.26 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.949519277762352 - CCSD corr. energy: -0.314373186385719 - Total CCSD energy: -109.263892464148071 - memory 13104388 + Reference energy: -108.949519373572577 + CCSD corr. energy: -0.314373107086923 + Total CCSD energy: -109.263892480659507 + memory 183497988 *********triples calculation********* -nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 - memory available/node 13104260 +nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=******** + memory available/node ******** total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 @@ -9477,55 +9525,55 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 number of triples passes 1 commencing integral evaluation 1 - Time for integral evaluation pass 1 0.24 - Time for triples evaluation pass 1 0.29 + Time for integral evaluation pass 1 0.21 + Time for triples evaluation pass 1 0.06 - pseudo-e(mp4) -0.13354868387400E-01 - pseudo-e(mp5) 0.76989901241502E-03 - e(t) -0.12584969374985E-01 + pseudo-e(mp4) -0.13354855642558E-01 + pseudo-e(mp5) 0.76989736867169E-03 + e(t) -0.12584958273886E-01 -------------- CCSD(T) Energy -------------- - Reference energy: -108.949519277762352 + Reference energy: -108.949519373572577 - CCSD corr. energy: -0.314373186385719 - T(CCSD) corr. energy: -0.013354868387400 - Total CCSD+T(CCSD) energy: -109.277247332535477 + CCSD corr. energy: -0.314373107086923 + T(CCSD) corr. energy: -0.013354855642558 + Total CCSD+T(CCSD) energy: -109.277247336302064 - CCSD corr. energy: -0.314373186385719 - (T) corr. energy: -0.012584969374985 - Total CCSD(T) energy: -109.276477433523044 + CCSD corr. energy: -0.314373107086923 + (T) corr. energy: -0.012584958273886 + Total CCSD(T) energy: -109.276477438933405 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.05 0.05 0.06 0.06 0.00 - iterdrv 1 0.74 0.74 0.74 0.74 0.00 - pampt 9 0.12 0.12 0.12 0.12 0.00 - t2pm 9 0.03 0.03 0.03 0.03 0.00 - sxy 9 2.28 2.20 2.30 2.65 0.00 - t2eri 3432 0.35 0.29 0.34 0.36 0.00 - idx1 3432 0.35 0.29 0.34 0.36 0.00 - idx2 44 0.07 0.04 0.06 0.07 0.00 - idx34 9 0.00 0.00 0.00 0.00 0.00 - ht2pm 9 0.06 0.06 0.06 0.06 0.00 - itm 9 0.35 0.35 0.35 0.35 0.00 - pdiis 9 0.01 0.00 0.00 0.01 0.00 - triples 1 0.34 0.34 0.34 0.34 0.00 - trpdrv 1 0.11 0.11 0.12 0.14 0.00 - dovvv 210 0.02 0.02 0.02 0.02 0.00 - doooo 210 0.02 0.02 0.02 0.02 0.00 - tengy 175 0.02 0.02 0.02 0.02 0.00 - Total 4.91 4.85 4.93 5.15 0.00 - step -1 energy -109.27647743 - gradient 0.024606 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.18 0.18 0.18 0.18 0.00 + pampt 14 0.06 0.06 0.06 0.06 0.00 + t2pm 14 0.05 0.05 0.05 0.05 0.00 + sxy 14 3.38 3.34 3.37 3.42 0.00 + t2eri 9984 0.07 0.06 0.07 0.08 0.00 + idx1 9984 0.04 0.04 0.04 0.05 0.00 + idx2 128 0.13 0.11 0.13 0.15 0.00 + idx34 14 0.01 0.00 0.00 0.01 0.00 + ht2pm 14 0.04 0.04 0.04 0.04 0.00 + itm 14 0.41 0.41 0.41 0.41 0.00 + pdiis 14 0.00 0.00 0.00 0.00 0.00 + triples 1 0.29 0.29 0.29 0.29 0.00 + trpdrv 1 0.02 0.02 0.03 0.03 0.00 + dovvv 420 0.02 0.02 0.02 0.02 0.00 + doooo 420 0.01 0.01 0.01 0.01 0.00 + tengy 350 0.01 0.01 0.01 0.01 0.00 + Total 4.73 4.72 4.72 4.73 0.00 + step -1 energy -109.27647744 + gradient 0.024607 CCSD ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 n 0.000000 0.000000 -1.051433 0.000000 0.000000 0.017399 - 2 n 0.000000 0.000000 1.051433 0.000000 0.000000 -0.017399 + 1 n 0.000000 0.000000 -1.051432 0.000000 0.000000 0.017400 + 2 n 0.000000 0.000000 1.051432 0.000000 0.000000 -0.017400 @@ -9535,7 +9583,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -109.27638309 0.0D+00 0.01740 0.01740 0.00000 0.00000 159.8 +@ 0 -109.27638307 0.0D+00 0.01740 0.01740 0.00000 0.00000 152.3 ok ok @@ -9588,7 +9636,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 b3u 3 - Forming initial guess at 160.9s + Forming initial guess at 154.6s Loading old vectors from job with title : @@ -9608,11 +9656,11 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u - Starting SCF solution at 160.9s + Starting SCF solution at 154.7s @@ -9628,9 +9676,9 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -9639,24 +9687,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9498883008 1.94D-02 9.34D-03 109.1 - 2 -108.9499163878 3.54D-05 1.95D-05 109.2 - 3 -108.9499163879 1.46D-10 7.28D-11 109.5 + 1 -108.9498880305 1.94D-02 9.34D-03 78.9 + 2 -108.9499161301 3.54D-05 1.96D-05 79.0 + 3 -108.9499161302 1.46D-10 7.28D-11 79.1 movecs_lock 7 5 movecs_lock 5 7 + movecs_lock 9 8 + movecs_lock 8 9 movecs_lock 16 15 movecs_lock 15 16 + movecs_lock 22 21 + movecs_lock 21 22 Final RHF results ------------------ - Total SCF energy = -108.949916387881 - One-electron energy = -193.368195141879 - Two-electron energy = 61.241253771816 - Nuclear repulsion energy = 23.177024982183 + Total SCF energy = -108.949916130230 + One-electron energy = -193.368154867462 + Two-electron energy = 61.241234305358 + Nuclear repulsion energy = 23.177004431874 - Time for solution = 0.6s + Time for solution = 0.4s @@ -9672,7 +9724,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u Final eigenvalues @@ -9701,96 +9753,96 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569006D+01 Symmetry=b1u - MO Center= 7.7D-24, 1.9D-23, -6.6D-19, r^2= 3.3D-01 + MO Center= -2.5D-23, -7.9D-24, 1.2D-16, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.708275 1 N s 15 -0.708275 2 N s + 15 0.708275 2 N s 1 -0.708275 1 N s - Vector 3 Occ=2.000000D+00 E=-1.455729D+00 Symmetry=ag - MO Center= 4.1D-35, 3.0D-35, 2.7D-19, r^2= 4.5D-01 + Vector 3 Occ=2.000000D+00 E=-1.455728D+00 Symmetry=ag + MO Center= -1.4D-22, -9.8D-21, 1.0D-17, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334447 1 N s 16 0.334447 2 N s 6 0.212797 1 N pz 20 -0.212797 2 N pz 17 0.199492 2 N s 3 0.199492 1 N s - Vector 4 Occ=2.000000D+00 E=-7.808967D-01 Symmetry=b1u - MO Center= -5.1D-36, -1.3D-35, -4.1D-17, r^2= 1.3D+00 + Vector 4 Occ=2.000000D+00 E=-7.808970D-01 Symmetry=b1u + MO Center= -5.5D-22, 6.3D-22, 3.2D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422619 1 N s 17 -0.422619 2 N s 16 -0.330674 2 N s 2 0.330674 1 N s 6 -0.211781 1 N pz 20 -0.211781 2 N pz - Vector 5 Occ=2.000000D+00 E=-5.993642D-01 Symmetry=b3u - MO Center= -7.1D-35, -1.1D-37, -5.3D-19, r^2= 9.2D-01 + Vector 5 Occ=2.000000D+00 E=-5.993638D-01 Symmetry=b3u + MO Center= 2.5D-21, -1.7D-32, -4.7D-21, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.424843 1 N px 18 0.424843 2 N px 7 0.261560 1 N px 21 0.261560 2 N px - Vector 6 Occ=2.000000D+00 E=-5.993642D-01 Symmetry=b2u - MO Center= 4.4D-38, -8.0D-36, 9.4D-18, r^2= 9.2D-01 + Vector 6 Occ=2.000000D+00 E=-5.993638D-01 Symmetry=b2u + MO Center= -8.5D-31, 1.6D-18, -1.3D-18, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.424843 1 N py 19 0.424843 2 N py 8 0.261560 1 N py 22 0.261560 2 N py - Vector 7 Occ=2.000000D+00 E=-6.243529D-01 Symmetry=ag - MO Center= 1.1D-35, -2.1D-36, 3.2D-17, r^2= 1.3D+00 + Vector 7 Occ=2.000000D+00 E=-6.243528D-01 Symmetry=ag + MO Center= 7.5D-22, -1.0D-18, -2.3D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.454763 1 N pz 20 -0.454763 2 N pz - 17 -0.326059 2 N s 3 -0.326059 1 N s - 9 0.215788 1 N pz 23 -0.215788 2 N pz + 3 -0.326059 1 N s 17 -0.326059 2 N s + 9 0.215789 1 N pz 23 -0.215789 2 N pz - Vector 8 Occ=0.000000D+00 E= 1.646069D-01 Symmetry=b3g - MO Center= -2.1D-37, 3.2D-21, 1.0D-16, r^2= 1.4D+00 + Vector 8 Occ=0.000000D+00 E= 1.646064D-01 Symmetry=b3g + MO Center= 1.4D-32, 2.6D-19, 1.4D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.659740 1 N py 22 -0.659740 2 N py - 19 -0.430235 2 N py 5 0.430235 1 N py + 8 -0.659739 1 N py 22 0.659739 2 N py + 19 0.430235 2 N py 5 -0.430235 1 N py - Vector 9 Occ=0.000000D+00 E= 1.646069D-01 Symmetry=b2g - MO Center= 1.3D-21, 1.6D-37, 8.3D-17, r^2= 1.4D+00 + Vector 9 Occ=0.000000D+00 E= 1.646064D-01 Symmetry=b2g + MO Center= 5.3D-19, 1.5D-32, 2.1D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.659740 1 N px 21 -0.659740 2 N px - 18 -0.430235 2 N px 4 0.430235 1 N px + 7 -0.659739 1 N px 21 0.659739 2 N px + 18 0.430235 2 N px 4 -0.430235 1 N px - Vector 10 Occ=0.000000D+00 E= 5.874305D-01 Symmetry=b1u - MO Center= -1.4D-27, -3.5D-27, -1.3D-15, r^2= 3.2D+00 + Vector 10 Occ=0.000000D+00 E= 5.874302D-01 Symmetry=b1u + MO Center= -1.9D-20, -3.6D-20, -1.3D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.687744 1 N s 17 -3.687744 2 N s - 9 2.533309 1 N pz 23 2.533309 2 N pz + 3 3.687733 1 N s 17 -3.687733 2 N s + 9 2.533304 1 N pz 23 2.533304 2 N pz 16 -0.171417 2 N s 2 0.171417 1 N s - Vector 11 Occ=0.000000D+00 E= 8.279847D-01 Symmetry=ag - MO Center= 7.4D-35, 7.8D-36, -7.2D-16, r^2= 2.2D+00 + Vector 11 Occ=0.000000D+00 E= 8.279851D-01 Symmetry=ag + MO Center= -4.7D-22, -6.4D-19, 3.9D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.931529 1 N pz 23 0.931529 2 N pz - 20 -0.469947 2 N pz 6 0.469947 1 N pz - 16 0.293824 2 N s 2 0.293824 1 N s + 23 0.931528 2 N pz 9 -0.931528 1 N pz + 6 0.469947 1 N pz 20 -0.469947 2 N pz + 16 0.293823 2 N s 2 0.293823 1 N s 15 0.153988 2 N s 1 0.153988 1 N s - Vector 12 Occ=0.000000D+00 E= 8.780314D-01 Symmetry=b2u - MO Center= -6.1D-37, -1.7D-34, -4.1D-17, r^2= 1.8D+00 + Vector 12 Occ=0.000000D+00 E= 8.780317D-01 Symmetry=b3u + MO Center= 2.5D-18, 1.6D-32, -7.2D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.648872 1 N py 19 0.648872 2 N py - 8 -0.620607 1 N py 22 -0.620607 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.780314D-01 Symmetry=b3u - MO Center= 7.2D-36, -9.4D-45, 2.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.648872 1 N px 18 0.648872 2 N px + 4 0.648873 1 N px 18 0.648873 2 N px 7 -0.620607 1 N px 21 -0.620607 2 N px - Vector 14 Occ=0.000000D+00 E= 9.898439D-01 Symmetry=ag - MO Center= -1.3D-35, 1.2D-34, -5.2D-16, r^2= 1.8D+00 + Vector 13 Occ=0.000000D+00 E= 8.780317D-01 Symmetry=b2u + MO Center= -2.5D-31, -7.9D-23, 7.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.648873 1 N py 19 0.648873 2 N py + 22 -0.620607 2 N py 8 -0.620607 1 N py + + Vector 14 Occ=0.000000D+00 E= 9.898438D-01 Symmetry=ag + MO Center= -3.0D-18, 7.6D-20, -1.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.040942 1 N s 16 1.040942 2 N s @@ -9799,39 +9851,39 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.261289 1 N pz 20 0.261289 2 N pz 9 0.179202 1 N pz 23 -0.179202 2 N pz - Vector 15 Occ=0.000000D+00 E= 1.046351D+00 Symmetry=b3g - MO Center= -1.3D-46, -1.5D-25, -4.3D-17, r^2= 2.0D+00 + Vector 15 Occ=0.000000D+00 E= 1.046350D+00 Symmetry=b3g + MO Center= 4.5D-46, -1.2D-26, 4.3D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.144080 1 N py 22 -1.144080 2 N py - 19 0.731002 2 N py 5 -0.731002 1 N py + 8 -1.144079 1 N py 22 1.144079 2 N py + 19 -0.731002 2 N py 5 0.731002 1 N py - Vector 16 Occ=0.000000D+00 E= 1.046351D+00 Symmetry=b2g - MO Center= -5.9D-26, -9.1D-44, -7.9D-17, r^2= 2.0D+00 + Vector 16 Occ=0.000000D+00 E= 1.046350D+00 Symmetry=b2g + MO Center= 4.3D-24, 1.2D-41, -6.3D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.144080 1 N px 21 -1.144080 2 N px - 18 0.731002 2 N px 4 -0.731002 1 N px + 7 -1.144079 1 N px 21 1.144079 2 N px + 18 -0.731002 2 N px 4 0.731002 1 N px - Vector 17 Occ=0.000000D+00 E= 1.112570D+00 Symmetry=b1u - MO Center= -9.9D-18, -2.5D-17, -4.4D-16, r^2= 1.2D+00 + Vector 17 Occ=0.000000D+00 E= 1.112569D+00 Symmetry=b1u + MO Center= 1.1D-18, -1.5D-17, -5.3D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.762824 1 N pz 20 0.762824 2 N pz - 9 -0.350184 1 N pz 23 -0.350184 2 N pz - 17 -0.343811 2 N s 3 0.343811 1 N s - 12 -0.224580 1 N d 0 26 0.224580 2 N d 0 - 16 0.187862 2 N s 2 -0.187862 1 N s + 9 -0.350192 1 N pz 23 -0.350192 2 N pz + 17 -0.343798 2 N s 3 0.343798 1 N s + 12 -0.224579 1 N d 0 26 0.224579 2 N d 0 + 16 0.187860 2 N s 2 -0.187860 1 N s center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 + x = 0.00000000 y = 0.00000000 z = -0.00000000 moments of inertia (a.u.) ------------------ - 31.294646229589 0.000000000000 0.000000000000 - 0.000000000000 31.294646229589 0.000000000000 + 31.294701725538 0.000000000000 0.000000000000 + 0.000000000000 31.294701725538 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -9851,17 +9903,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 -0.000000 0.000000 0.000000 - 1 0 0 1 -0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 - 2 2 0 0 -7.593617 0.000000 0.000000 + 2 2 0 0 -7.593619 0.000000 0.000000 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -7.593617 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.681706 0.000000 15.643893 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -7.593619 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -8.681706 0.000000 15.643920 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values @@ -9878,17 +9930,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of operator matrices in core: 30 Half-transformed integrals produced - Pass: 1 Index range: 3 - 7 Time: 0.12 + Pass: 1 Index range: 3 - 7 Time: 0.19 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.949916387880829 - MP2 Corr. energy: -0.312751154955318 - Total MP2 energy: -109.262667542836133 + Reference energy: -108.949916130229929 + MP2 Corr. energy: -0.312751464104564 + Total MP2 energy: -109.262667594334494 **************************************************************************** - the segmented parallel ccsd program: 16 nodes + the segmented parallel ccsd program: 8 nodes **************************************************************************** @@ -9907,10 +9959,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ***** ccsd parameters ***** iprt = 0 - convi = 0.100E-06 + convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 13104596 + memory 183498196 Restarting from old vector in ./n2.t2 @@ -9919,33 +9971,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3146358333 -3.146D-01 9.113D-02 0.55 0.00 0.49 - 2 -0.3124883201 2.148D-03 1.159D-02 0.55 0.00 0.48 - 3 -0.3140586429 -1.570D-03 7.645D-03 0.55 0.00 0.49 - 4 -0.3139075784 1.511D-04 4.221D-04 0.55 0.00 0.49 - 5 -0.3140195275 -1.119D-04 9.289D-05 0.55 0.00 0.49 - 6 -0.3140248239 -5.296D-06 4.485D-05 0.55 0.00 0.49 - 7 -0.3140284896 -3.666D-06 2.855D-05 0.55 0.00 0.49 - 8 -0.3140298557 -1.366D-06 6.828D-07 0.55 0.00 0.49 - 9 -0.3140301173 -2.615D-07 5.170D-07 0.55 0.00 0.49 - 10 -0.3140301497 -3.238D-08 2.110D-07 0.56 0.00 0.50 - 11 -0.3140301527 -3.038D-09 7.909D-08 0.56 0.00 0.50 + 1 -0.3164065600 -3.164D-01 1.305D-01 0.30 0.00 0.26 + 2 -0.3082439880 8.163D-03 1.394D-02 0.30 0.00 0.26 + 3 -0.3141040231 -5.860D-03 6.773D-03 0.30 0.00 0.26 + 4 -0.3138625616 2.415D-04 3.302D-03 0.30 0.00 0.26 + 5 -0.3140601013 -1.975D-04 6.165D-04 0.30 0.00 0.26 + 6 -0.3140389830 2.112D-05 8.357D-05 0.31 0.00 0.26 + 7 -0.3140344272 4.556D-06 3.224D-05 0.30 0.00 0.26 + 8 -0.3140315601 2.867D-06 1.438D-05 0.30 0.00 0.26 + 9 -0.3140305900 9.701D-07 4.108D-06 0.30 0.00 0.26 + 10 -0.3140305313 5.863D-08 7.637D-07 0.30 0.00 0.26 + 11 -0.3140304012 1.302D-07 6.635D-07 0.30 0.00 0.26 + 12 -0.3140303962 5.002D-09 8.791D-08 0.30 0.00 0.26 + 13 -0.3140303827 1.349D-08 5.034D-08 0.30 0.00 0.26 + 14 -0.3140303820 6.623D-10 1.139D-08 0.30 0.00 0.26 + 15 -0.3140303813 7.124D-10 3.025D-09 0.30 0.00 0.26 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.949916387880829 - CCSD corr. energy: -0.314030152694026 - Total CCSD energy: -109.263946540574853 - memory 13104596 + Reference energy: -108.949916130229929 + CCSD corr. energy: -0.314030381296055 + Total CCSD energy: -109.263946511525977 + memory 183498196 *********triples calculation********* -nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104468 - memory available/node 13104468 +nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=******** + memory available/node ******** total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 @@ -9953,45 +10009,45 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104468 number of triples passes 1 commencing integral evaluation 1 - Time for integral evaluation pass 1 0.25 - Time for triples evaluation pass 1 0.29 + Time for integral evaluation pass 1 0.22 + Time for triples evaluation pass 1 0.06 - pseudo-e(mp4) -0.13298594535210E-01 - pseudo-e(mp5) 0.76310003045208E-03 - e(t) -0.12535494504758E-01 + pseudo-e(mp4) -0.13298632184348E-01 + pseudo-e(mp5) 0.76310447677731E-03 + e(t) -0.12535527707570E-01 -------------- CCSD(T) Energy -------------- - Reference energy: -108.949916387880829 + Reference energy: -108.949916130229929 - CCSD corr. energy: -0.314030152694026 - T(CCSD) corr. energy: -0.013298594535210 - Total CCSD+T(CCSD) energy: -109.277245135110057 + CCSD corr. energy: -0.314030381296055 + T(CCSD) corr. energy: -0.013298632184348 + Total CCSD+T(CCSD) energy: -109.277245143710310 - CCSD corr. energy: -0.314030152694026 - (T) corr. energy: -0.012535494504758 - Total CCSD(T) energy: -109.276482035079602 + CCSD corr. energy: -0.314030381296055 + (T) corr. energy: -0.012535527707570 + Total CCSD(T) energy: -109.276482039233545 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.06 0.06 0.06 0.06 0.00 - iterdrv 1 0.91 0.91 0.91 0.91 0.00 - pampt 11 0.14 0.14 0.14 0.14 0.00 - t2pm 11 0.04 0.04 0.04 0.04 0.00 - sxy 11 2.84 2.68 2.78 3.17 0.00 - t2eri 4056 0.41 0.36 0.42 0.44 0.00 - idx1 4056 0.41 0.36 0.42 0.44 0.00 - idx2 52 0.09 0.05 0.07 0.09 0.00 - idx34 11 0.00 0.00 0.00 0.00 0.00 - ht2pm 11 0.08 0.08 0.08 0.08 0.00 - itm 11 0.42 0.42 0.42 0.42 0.00 - pdiis 11 0.01 0.01 0.01 0.01 0.00 - triples 1 0.35 0.35 0.35 0.35 0.00 - trpdrv 1 0.11 0.11 0.12 0.14 0.00 - dovvv 210 0.02 0.02 0.02 0.02 0.00 - doooo 210 0.02 0.02 0.02 0.02 0.00 - tengy 175 0.02 0.02 0.02 0.02 0.00 - Total 5.92 5.79 5.88 6.11 0.00 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.19 0.19 0.19 0.19 0.00 + pampt 15 0.07 0.07 0.07 0.07 0.00 + t2pm 15 0.06 0.06 0.06 0.06 0.00 + sxy 15 3.61 3.55 3.59 3.64 0.00 + t2eri 10140 0.08 0.07 0.08 0.09 0.00 + idx1 10140 0.05 0.04 0.05 0.05 0.00 + idx2 130 0.13 0.12 0.14 0.17 0.00 + idx34 15 0.01 0.00 0.00 0.01 0.00 + ht2pm 15 0.04 0.04 0.04 0.04 0.00 + itm 15 0.44 0.44 0.44 0.44 0.00 + pdiis 15 0.01 0.00 0.00 0.01 0.00 + triples 1 0.34 0.34 0.34 0.34 0.00 + trpdrv 1 0.03 0.02 0.03 0.03 0.00 + dovvv 390 0.02 0.02 0.02 0.02 0.00 + doooo 390 0.01 0.01 0.01 0.01 0.00 + tengy 325 0.01 0.01 0.01 0.01 0.00 + Total 5.07 5.06 5.06 5.07 0.00 Line search: step= 1.00 grad=-2.0D-04 hess= 9.8D-05 energy= -109.276482 mode=accept new step= 1.00 predicted energy= -109.276482 @@ -10008,8 +10064,8 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104468 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 n 7.0000 0.00000000 0.00000000 -0.55938338 - 2 n 7.0000 0.00000000 0.00000000 0.55938338 + 1 n 7.0000 0.00000000 0.00000000 -0.55938388 + 2 n 7.0000 0.00000000 0.00000000 0.55938388 Atomic Mass ----------- @@ -10017,7 +10073,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104468 n 14.003070 - Effective nuclear repulsion energy (a.u.) 23.1770249822 + Effective nuclear repulsion energy (a.u.) 23.1770044319 Nuclear Dipole moment (a.u.) ---------------------------- @@ -10084,7 +10140,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104468 The SCF is already converged - Total SCF energy = -108.949916387881 + Total SCF energy = -108.949916130230 @@ -10101,17 +10157,17 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104468 Number of operator matrices in core: 30 Half-transformed integrals produced - Pass: 1 Index range: 3 - 7 Time: 0.13 + Pass: 1 Index range: 3 - 7 Time: 0.19 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.949916387880829 - MP2 Corr. energy: -0.312751154955318 - Total MP2 energy: -109.262667542836133 + Reference energy: -108.949916130229929 + MP2 Corr. energy: -0.312751464104564 + Total MP2 energy: -109.262667594334494 **************************************************************************** - the segmented parallel ccsd program: 16 nodes + the segmented parallel ccsd program: 8 nodes **************************************************************************** @@ -10130,10 +10186,10 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104468 ***** ccsd parameters ***** iprt = 0 - convi = 0.100E-06 + convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 13104388 + memory 183497988 Restarting from old vector in ./n2.t2 @@ -10142,24 +10198,24 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104468 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3140301551 -3.140D-01 1.644D-08 0.56 0.00 0.50 - 2 -0.3140301543 7.505D-10 1.021D-08 0.55 0.00 0.49 + 1 -0.3140303812 -3.140D-01 2.596D-10 0.30 0.00 0.26 + 2 -0.3140303812 -5.622D-12 3.151D-10 0.30 0.00 0.26 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.949916387880829 - CCSD corr. energy: -0.314030154323028 - Total CCSD energy: -109.263946542203861 - memory 13104388 + Reference energy: -108.949916130229929 + CCSD corr. energy: -0.314030381178289 + Total CCSD energy: -109.263946511408205 + memory 183497988 *********triples calculation********* -nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 - memory available/node 13104260 +nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=******** + memory available/node ******** total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 @@ -10167,45 +10223,45 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 number of triples passes 1 commencing integral evaluation 1 - Time for integral evaluation pass 1 0.25 - Time for triples evaluation pass 1 0.29 + Time for integral evaluation pass 1 0.22 + Time for triples evaluation pass 1 0.06 - pseudo-e(mp4) -0.13298594979705E-01 - pseudo-e(mp5) 0.76310001243564E-03 - e(t) -0.12535494967269E-01 + pseudo-e(mp4) -0.13298632159637E-01 + pseudo-e(mp5) 0.76310447472758E-03 + e(t) -0.12535527684909E-01 -------------- CCSD(T) Energy -------------- - Reference energy: -108.949916387880829 + Reference energy: -108.949916130229929 - CCSD corr. energy: -0.314030154323028 - T(CCSD) corr. energy: -0.013298594979705 - Total CCSD+T(CCSD) energy: -109.277245137183554 + CCSD corr. energy: -0.314030381178289 + T(CCSD) corr. energy: -0.013298632159637 + Total CCSD+T(CCSD) energy: -109.277245143567846 - CCSD corr. energy: -0.314030154323028 - (T) corr. energy: -0.012535494967269 - Total CCSD(T) energy: -109.276482037171129 + CCSD corr. energy: -0.314030381178289 + (T) corr. energy: -0.012535527684909 + Total CCSD(T) energy: -109.276482039093103 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.05 0.05 0.05 0.05 0.00 - iterdrv 1 0.22 0.22 0.22 0.22 0.00 - pampt 2 0.03 0.03 0.03 0.03 0.00 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.04 0.04 0.04 0.04 0.00 + pampt 2 0.01 0.01 0.01 0.01 0.00 t2pm 2 0.01 0.01 0.01 0.01 0.00 - sxy 2 0.50 0.50 0.51 0.60 0.00 - t2eri 780 0.08 0.06 0.08 0.08 0.00 - idx1 780 0.08 0.06 0.08 0.08 0.00 - idx2 10 0.02 0.01 0.01 0.02 0.00 + sxy 2 0.48 0.47 0.48 0.49 0.00 + t2eri 1482 0.01 0.01 0.01 0.01 0.00 + idx1 1482 0.01 0.01 0.01 0.01 0.00 + idx2 19 0.02 0.01 0.02 0.02 0.00 idx34 2 0.00 0.00 0.00 0.00 0.00 ht2pm 2 0.01 0.01 0.01 0.01 0.00 - itm 2 0.08 0.08 0.08 0.08 0.00 + itm 2 0.06 0.06 0.06 0.06 0.00 pdiis 2 0.00 0.00 0.00 0.00 0.00 - triples 1 0.34 0.34 0.34 0.34 0.00 - trpdrv 1 0.11 0.11 0.12 0.14 0.00 - dovvv 210 0.02 0.02 0.02 0.02 0.00 - doooo 210 0.02 0.02 0.02 0.02 0.00 - tengy 175 0.02 0.02 0.02 0.02 0.00 - Total 1.58 1.58 1.60 1.65 0.00 + triples 1 0.36 0.36 0.36 0.36 0.00 + trpdrv 1 0.03 0.02 0.03 0.03 0.00 + dovvv 390 0.02 0.02 0.02 0.02 0.00 + doooo 390 0.01 0.01 0.01 0.01 0.00 + tengy 325 0.01 0.01 0.01 0.01 0.00 + Total 1.06 1.06 1.06 1.06 0.00 Reference energy -109.27648204 @@ -10255,7 +10311,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 b3u 3 - Forming initial guess at 175.5s + Forming initial guess at 168.8s Loading old vectors from job with title : @@ -10275,11 +10331,11 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u - Starting SCF solution at 175.5s + Starting SCF solution at 168.9s @@ -10295,9 +10351,9 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -10306,26 +10362,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9516621479 2.44D-02 1.17D-02 118.6 - 2 -108.9517061903 4.78D-04 1.99D-04 118.7 - 3 -108.9517062035 3.07D-08 1.77D-08 118.9 - 4 -108.9517062035 4.17D-10 2.25D-10 119.0 - movecs_lock 6 5 - movecs_lock 7 6 + 1 -108.9516619315 2.44D-02 1.17D-02 85.6 + 2 -108.9517059738 4.78D-04 1.99D-04 85.6 + 3 -108.9517059871 3.07D-08 1.77D-08 85.7 + 4 -108.9517059871 4.17D-10 2.25D-10 85.7 + movecs_lock 7 5 movecs_lock 5 7 - movecs_lock 9 8 - movecs_lock 8 9 + movecs_lock 16 15 + movecs_lock 15 16 Final RHF results ------------------ - Total SCF energy = -108.951706203543 - One-electron energy = -193.673763365534 - Two-electron energy = 61.388951497667 - Nuclear repulsion energy = 23.333105664323 + Total SCF energy = -108.951705987066 + One-electron energy = -193.673722631965 + Two-electron energy = 61.388931808599 + Nuclear repulsion energy = 23.333084836300 - Time for solution = 0.7s + Time for solution = 0.4s @@ -10341,7 +10396,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u Final eigenvalues @@ -10370,137 +10425,137 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568758D+01 Symmetry=b1u - MO Center= -9.6D-24, -2.4D-23, -7.3D-18, r^2= 3.3D-01 + MO Center= 5.0D-24, 1.4D-24, 1.2D-16, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.708315 1 N s 15 -0.708315 2 N s + 15 0.708315 2 N s 1 -0.708315 1 N s - Vector 3 Occ=2.000000D+00 E=-1.461201D+00 Symmetry=ag - MO Center= 1.8D-39, -4.3D-40, -9.7D-18, r^2= 4.5D-01 + Vector 3 Occ=2.000000D+00 E=-1.461200D+00 Symmetry=ag + MO Center= -1.6D-23, -1.2D-21, -4.4D-19, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334327 1 N s 16 0.334327 2 N s 6 0.214587 1 N pz 20 -0.214587 2 N pz 17 0.197552 2 N s 3 0.197552 1 N s - Vector 4 Occ=2.000000D+00 E=-7.784961D-01 Symmetry=b1u - MO Center= 6.9D-36, 1.6D-35, -9.1D-17, r^2= 1.3D+00 + Vector 4 Occ=2.000000D+00 E=-7.784965D-01 Symmetry=b1u + MO Center= -3.4D-36, 1.0D-35, 6.5D-18, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422372 1 N s 17 -0.422372 2 N s 16 -0.329534 2 N s 2 0.329534 1 N s 6 -0.213268 1 N pz 20 -0.213268 2 N pz - Vector 5 Occ=2.000000D+00 E=-6.024477D-01 Symmetry=b3u - MO Center= -7.5D-35, -1.7D-37, -2.6D-17, r^2= 9.2D-01 + Vector 5 Occ=2.000000D+00 E=-6.024473D-01 Symmetry=b3u + MO Center= -6.3D-22, 4.1D-33, -7.2D-18, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.425398 1 N px 18 0.425398 2 N px 7 0.259929 1 N px 21 0.259929 2 N px - Vector 6 Occ=2.000000D+00 E=-6.024477D-01 Symmetry=b2u - MO Center= 2.6D-37, -8.4D-36, 1.2D-17, r^2= 9.2D-01 + Vector 6 Occ=2.000000D+00 E=-6.024473D-01 Symmetry=b2u + MO Center= -1.0D-30, 1.6D-18, -2.5D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.425398 1 N py 19 0.425398 2 N py 8 0.259929 1 N py 22 0.259929 2 N py Vector 7 Occ=2.000000D+00 E=-6.250305D-01 Symmetry=ag - MO Center= 1.3D-35, -2.3D-36, -5.4D-17, r^2= 1.3D+00 + MO Center= -1.5D-22, -1.0D-18, 3.0D-19, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.454585 1 N pz 20 -0.454585 2 N pz - 17 -0.327713 2 N s 3 -0.327713 1 N s + 3 -0.327713 1 N s 17 -0.327713 2 N s 9 0.214894 1 N pz 23 -0.214894 2 N pz - Vector 8 Occ=0.000000D+00 E= 1.684947D-01 Symmetry=b3g - MO Center= 4.2D-38, -6.7D-22, 5.4D-17, r^2= 1.4D+00 + Vector 8 Occ=0.000000D+00 E= 1.684942D-01 Symmetry=b3g + MO Center= 2.3D-44, -2.4D-24, 2.4D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.665888 1 N py 22 -0.665888 2 N py - 19 -0.429378 2 N py 5 0.429378 1 N py + 8 -0.665887 1 N py 22 0.665887 2 N py + 19 0.429378 2 N py 5 -0.429378 1 N py - Vector 9 Occ=0.000000D+00 E= 1.684947D-01 Symmetry=b2g - MO Center= -2.7D-22, -3.2D-38, -4.0D-19, r^2= 1.4D+00 + Vector 9 Occ=0.000000D+00 E= 1.684942D-01 Symmetry=b2g + MO Center= 5.4D-19, 1.5D-32, 2.4D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.665888 1 N px 21 -0.665888 2 N px - 18 -0.429378 2 N px 4 0.429378 1 N px + 7 -0.665887 1 N px 21 0.665887 2 N px + 18 0.429378 2 N px 4 -0.429378 1 N px - Vector 10 Occ=0.000000D+00 E= 5.901084D-01 Symmetry=b1u - MO Center= -3.6D-25, -9.1D-25, -1.0D-15, r^2= 3.2D+00 + Vector 10 Occ=0.000000D+00 E= 5.901080D-01 Symmetry=b1u + MO Center= -3.9D-20, -2.7D-34, 7.5D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.777208 1 N s 17 -3.777208 2 N s - 9 2.569121 1 N pz 23 2.569121 2 N pz - 2 0.170408 1 N s 16 -0.170408 2 N s + 3 3.777196 1 N s 17 -3.777196 2 N s + 9 2.569117 1 N pz 23 2.569117 2 N pz + 16 -0.170408 2 N s 2 0.170408 1 N s - Vector 11 Occ=0.000000D+00 E= 8.251651D-01 Symmetry=ag - MO Center= 3.2D-35, 2.8D-35, -6.9D-16, r^2= 2.2D+00 + Vector 11 Occ=0.000000D+00 E= 8.251655D-01 Symmetry=ag + MO Center= -5.3D-22, -6.4D-19, 2.9D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.936556 1 N pz 23 -0.936556 2 N pz - 20 0.466419 2 N pz 6 -0.466419 1 N pz - 16 -0.296856 2 N s 2 -0.296856 1 N s - 1 -0.155426 1 N s 15 -0.155426 2 N s + 23 0.936555 2 N pz 9 -0.936555 1 N pz + 20 -0.466419 2 N pz 6 0.466419 1 N pz + 16 0.296856 2 N s 2 0.296856 1 N s + 15 0.155426 2 N s 1 0.155426 1 N s - Vector 12 Occ=0.000000D+00 E= 8.760079D-01 Symmetry=b2u - MO Center= -1.0D-36, -2.1D-34, 3.9D-18, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.646556 1 N py 19 0.646556 2 N py - 8 -0.620356 1 N py 22 -0.620356 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.760079D-01 Symmetry=b3u - MO Center= 5.7D-35, 9.5D-38, -2.1D-17, r^2= 1.7D+00 + Vector 12 Occ=0.000000D+00 E= 8.760082D-01 Symmetry=b3u + MO Center= 2.5D-18, -2.3D-32, -6.5D-18, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646556 1 N px 18 0.646556 2 N px 7 -0.620356 1 N px 21 -0.620356 2 N px - Vector 14 Occ=0.000000D+00 E= 9.906697D-01 Symmetry=ag - MO Center= 5.1D-35, 1.1D-34, -7.8D-17, r^2= 1.8D+00 + Vector 13 Occ=0.000000D+00 E= 8.760082D-01 Symmetry=b2u + MO Center= 4.6D-32, 2.6D-21, 5.5D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646556 1 N py 19 0.646556 2 N py + 22 -0.620356 2 N py 8 -0.620356 1 N py + + Vector 14 Occ=0.000000D+00 E= 9.906696D-01 Symmetry=ag + MO Center= -3.0D-18, 7.9D-20, -7.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.040016 1 N s 16 1.040016 2 N s - 17 -0.935339 2 N s 3 -0.935339 1 N s + 17 -0.935340 2 N s 3 -0.935340 1 N s 1 0.427706 1 N s 15 0.427706 2 N s - 6 -0.264174 1 N pz 20 0.264174 2 N pz + 20 0.264174 2 N pz 6 -0.264174 1 N pz 9 0.180207 1 N pz 23 -0.180207 2 N pz Vector 15 Occ=0.000000D+00 E= 1.047979D+00 Symmetry=b3g - MO Center= -2.8D-37, 6.4D-20, -2.2D-17, r^2= 2.0D+00 + MO Center= 9.7D-46, 2.0D-26, 4.3D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.148732 1 N py 22 -1.148732 2 N py - 19 0.731603 2 N py 5 -0.731603 1 N py + 8 -1.148732 1 N py 22 1.148732 2 N py + 19 -0.731603 2 N py 5 0.731603 1 N py Vector 16 Occ=0.000000D+00 E= 1.047979D+00 Symmetry=b2g - MO Center= -9.0D-26, 9.2D-47, -1.1D-17, r^2= 2.0D+00 + MO Center= -3.7D-21, -1.1D-36, -2.0D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.148732 1 N px 21 -1.148732 2 N px - 18 0.731603 2 N px 4 -0.731603 1 N px + 7 -1.148732 1 N px 21 1.148732 2 N px + 18 -0.731603 2 N px 4 0.731603 1 N px - Vector 17 Occ=0.000000D+00 E= 1.123726D+00 Symmetry=b1u - MO Center= -9.9D-18, -2.5D-17, -7.5D-16, r^2= 1.2D+00 + Vector 17 Occ=0.000000D+00 E= 1.123724D+00 Symmetry=b1u + MO Center= 1.1D-18, -1.6D-17, 7.5D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.760528 1 N pz 20 0.760528 2 N pz - 17 -0.447113 2 N s 3 0.447113 1 N s - 9 -0.293735 1 N pz 23 -0.293735 2 N pz + 20 0.760529 2 N pz 6 0.760529 1 N pz + 17 -0.447099 2 N s 3 0.447099 1 N s + 9 -0.293742 1 N pz 23 -0.293742 2 N pz 12 -0.226770 1 N d 0 26 0.226770 2 N d 0 - 16 0.200758 2 N s 2 -0.200758 1 N s + 16 0.200756 2 N s 2 -0.200756 1 N s center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 + x = 0.00000000 y = 0.00000000 z = -0.00000000 moments of inertia (a.u.) ------------------ - 30.877371903119 0.000000000000 0.000000000000 - 0.000000000000 30.877371903119 0.000000000000 + 30.877427027843 0.000000000000 0.000000000000 + 0.000000000000 30.877427027843 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -10519,18 +10574,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 0.000000 0.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 -0.000000 - 2 2 0 0 -7.574555 0.000000 0.000000 + 2 2 0 0 -7.574558 0.000000 0.000000 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -7.574555 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.676671 0.000000 15.435301 + 2 0 2 0 -7.574558 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -8.676672 0.000000 15.435329 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values @@ -10547,17 +10602,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of operator matrices in core: 30 Half-transformed integrals produced - Pass: 1 Index range: 3 - 7 Time: 0.13 + Pass: 1 Index range: 3 - 7 Time: 0.18 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.951706203542929 - MP2 Corr. energy: -0.310433055558749 - Total MP2 energy: -109.262139259101665 + Reference energy: -108.951705987066205 + MP2 Corr. energy: -0.310433360955407 + Total MP2 energy: -109.262139348021602 **************************************************************************** - the segmented parallel ccsd program: 16 nodes + the segmented parallel ccsd program: 8 nodes **************************************************************************** @@ -10576,10 +10631,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ***** ccsd parameters ***** iprt = 0 - convi = 0.100E-06 + convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 13104388 + memory 183497988 Restarting from old vector in ./n2.t2 @@ -10588,33 +10643,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3127809603 -3.128D-01 1.220D-01 0.56 0.00 0.50 - 2 -0.3108799445 1.901D-03 2.481D-02 0.56 0.00 0.50 - 3 -0.3123733654 -1.493D-03 3.499D-03 0.55 0.00 0.49 - 4 -0.3122077282 1.656D-04 3.454D-04 0.56 0.00 0.50 - 5 -0.3123274323 -1.197D-04 1.580D-04 0.55 0.00 0.49 - 6 -0.3123239880 3.444D-06 5.228D-05 0.55 0.00 0.49 - 7 -0.3123282420 -4.254D-06 1.349D-05 0.56 0.00 0.49 - 8 -0.3123291914 -9.494D-07 3.937D-06 0.56 0.00 0.50 - 9 -0.3123295458 -3.544D-07 6.709D-07 0.55 0.00 0.49 - 10 -0.3123296952 -1.495D-07 2.715D-07 0.57 0.00 0.50 - 11 -0.3123297106 -1.540D-08 8.124D-08 0.55 0.00 0.49 + 1 -0.3123382122 -3.123D-01 1.900D-03 0.31 0.00 0.27 + 2 -0.3124358104 -9.760D-05 5.307D-04 0.31 0.00 0.27 + 3 -0.3123458552 8.996D-05 2.248D-04 0.31 0.00 0.26 + 4 -0.3123408216 5.034D-06 6.444D-05 0.30 0.00 0.26 + 5 -0.3123308871 9.935D-06 1.227D-05 0.30 0.00 0.26 + 6 -0.3123301706 7.165D-07 4.727D-06 0.30 0.00 0.26 + 7 -0.3123299801 1.906D-07 1.756D-06 0.30 0.00 0.26 + 8 -0.3123299534 2.667D-08 4.232D-07 0.30 0.00 0.26 + 9 -0.3123299418 1.160D-08 5.712D-08 0.30 0.00 0.26 + 10 -0.3123299397 2.120D-09 3.637D-09 0.30 0.00 0.26 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.951706203542929 - CCSD corr. energy: -0.312329710624832 - Total CCSD energy: -109.264035914167756 - memory 13104388 + Reference energy: -108.951705987066205 + CCSD corr. energy: -0.312329939687991 + Total CCSD energy: -109.264035926754200 + memory 183497988 *********triples calculation********* -nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 - memory available/node 13104260 +nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=******** + memory available/node ******** total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 @@ -10622,46 +10676,46 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 number of triples passes 1 commencing integral evaluation 1 - Time for integral evaluation pass 1 0.25 - Time for triples evaluation pass 1 0.29 + Time for integral evaluation pass 1 0.21 + Time for triples evaluation pass 1 0.06 - pseudo-e(mp4) -0.13022026722068E-01 - pseudo-e(mp5) 0.72995813208996E-03 - e(t) -0.12292068589978E-01 + pseudo-e(mp4) -0.13022064230323E-01 + pseudo-e(mp5) 0.72996242466161E-03 + e(t) -0.12292101805661E-01 -------------- CCSD(T) Energy -------------- - Reference energy: -108.951706203542929 + Reference energy: -108.951705987066205 - CCSD corr. energy: -0.312329710624832 - T(CCSD) corr. energy: -0.013022026722068 - Total CCSD+T(CCSD) energy: -109.277057940889843 + CCSD corr. energy: -0.312329939687991 + T(CCSD) corr. energy: -0.013022064230323 + Total CCSD+T(CCSD) energy: -109.277057990984527 - CCSD corr. energy: -0.312329710624832 - (T) corr. energy: -0.012292068589978 - Total CCSD(T) energy: -109.276327982757726 + CCSD corr. energy: -0.312329939687991 + (T) corr. energy: -0.012292101805661 + Total CCSD(T) energy: -109.276328028559843 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.06 0.06 0.06 0.06 0.00 - iterdrv 1 0.89 0.89 0.89 0.89 0.00 - pampt 11 0.14 0.14 0.14 0.15 0.00 - t2pm 11 0.03 0.03 0.04 0.04 0.00 - sxy 11 2.89 2.72 2.82 3.16 0.00 - t2eri 4056 0.41 0.37 0.42 0.44 0.00 - idx1 4056 0.41 0.37 0.42 0.44 0.00 - idx2 52 0.08 0.05 0.07 0.09 0.00 - idx34 11 0.00 0.00 0.00 0.00 0.00 - ht2pm 11 0.08 0.08 0.08 0.08 0.00 - itm 11 0.43 0.43 0.43 0.43 0.00 - pdiis 11 0.01 0.01 0.01 0.01 0.00 - triples 1 0.34 0.34 0.34 0.34 0.00 - trpdrv 1 0.11 0.11 0.12 0.14 0.00 - dovvv 210 0.02 0.02 0.02 0.02 0.00 - doooo 210 0.02 0.02 0.02 0.02 0.00 - tengy 175 0.02 0.02 0.02 0.02 0.00 - Total 5.94 5.83 5.90 6.10 0.00 - step 1 energy -109.27632798 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.13 0.13 0.13 0.13 0.00 + pampt 10 0.05 0.05 0.05 0.05 0.00 + t2pm 10 0.04 0.04 0.04 0.04 0.00 + sxy 10 2.43 2.40 2.42 2.45 0.00 + t2eri 7176 0.05 0.04 0.05 0.06 0.00 + idx1 7176 0.03 0.03 0.03 0.03 0.00 + idx2 92 0.09 0.08 0.09 0.11 0.00 + idx34 10 0.00 0.00 0.00 0.00 0.00 + ht2pm 10 0.03 0.03 0.03 0.03 0.00 + itm 10 0.30 0.30 0.30 0.30 0.00 + pdiis 10 0.00 0.00 0.00 0.00 0.00 + triples 1 0.29 0.29 0.29 0.29 0.00 + trpdrv 1 0.02 0.02 0.02 0.03 0.00 + dovvv 390 0.02 0.02 0.02 0.02 0.00 + doooo 390 0.01 0.01 0.01 0.01 0.00 + tengy 325 0.01 0.01 0.01 0.01 0.00 + Total 3.50 3.50 3.50 3.50 0.00 + step 1 energy -109.27632803 NWChem SCF Module ----------------- @@ -10701,7 +10755,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 b3u 3 - Forming initial guess at 185.5s + Forming initial guess at 175.8s Loading old vectors from job with title : @@ -10721,11 +10775,11 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u - Starting SCF solution at 185.6s + Starting SCF solution at 175.8s @@ -10741,9 +10795,9 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -10752,28 +10806,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9477805695 2.41D-02 1.15D-02 126.1 - 2 -108.9478240242 4.78D-04 2.07D-04 126.2 - 3 -108.9478240365 2.05D-07 8.57D-08 126.4 - 4 -108.9478240365 8.12D-10 3.59D-10 126.5 - movecs_lock 6 5 - movecs_lock 7 6 + 1 -108.9477802729 2.41D-02 1.15D-02 89.5 + 2 -108.9478237275 4.78D-04 2.07D-04 89.6 + 3 -108.9478237398 2.05D-07 8.57D-08 89.6 + 4 -108.9478237398 8.12D-10 3.59D-10 89.7 + movecs_lock 7 5 movecs_lock 5 7 movecs_lock 13 12 movecs_lock 12 13 - movecs_lock 16 15 - movecs_lock 15 16 Final RHF results ------------------ - Total SCF energy = -108.947824036473 - One-electron energy = -193.066067572477 - Two-electron energy = 61.095224989628 - Nuclear repulsion energy = 23.023018546377 + Total SCF energy = -108.947823739778 + One-electron energy = -193.066027751047 + Two-electron energy = 61.095205743004 + Nuclear repulsion energy = 23.022998268265 - Time for solution = 0.6s + Time for solution = 0.4s @@ -10789,7 +10840,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u Final eigenvalues @@ -10818,137 +10869,137 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569252D+01 Symmetry=b1u - MO Center= 9.3D-24, 2.3D-23, 9.0D-17, r^2= 3.4D-01 + MO Center= -5.4D-23, -3.8D-25, -1.2D-16, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.708237 1 N s 15 -0.708237 2 N s + 1 -0.708237 1 N s 15 0.708237 2 N s Vector 3 Occ=2.000000D+00 E=-1.450283D+00 Symmetry=ag - MO Center= 4.0D-35, 3.0D-35, -1.4D-17, r^2= 4.6D-01 + MO Center= -2.8D-22, -1.8D-20, 1.5D-17, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334559 1 N s 16 0.334559 2 N s 6 0.211000 1 N pz 20 -0.211000 2 N pz - 3 0.201444 1 N s 17 0.201444 2 N s + 17 0.201444 2 N s 3 0.201444 1 N s - Vector 4 Occ=2.000000D+00 E=-7.832833D-01 Symmetry=b1u - MO Center= 2.7D-21, 6.8D-21, -3.8D-17, r^2= 1.3D+00 + Vector 4 Occ=2.000000D+00 E=-7.832836D-01 Symmetry=b1u + MO Center= 4.6D-21, 4.2D-21, -1.4D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422859 1 N s 17 -0.422859 2 N s 16 -0.331804 2 N s 2 0.331804 1 N s - 6 -0.210284 1 N pz 20 -0.210284 2 N pz + 20 -0.210284 2 N pz 6 -0.210284 1 N pz - Vector 5 Occ=2.000000D+00 E=-5.963214D-01 Symmetry=b3u - MO Center= -7.8D-35, -1.1D-37, -5.6D-18, r^2= 9.3D-01 + Vector 5 Occ=2.000000D+00 E=-5.963210D-01 Symmetry=b3u + MO Center= 5.6D-21, -3.9D-32, -2.4D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.424299 1 N px 18 0.424299 2 N px - 7 0.263172 1 N px 21 0.263172 2 N px + 7 0.263173 1 N px 21 0.263173 2 N px - Vector 6 Occ=2.000000D+00 E=-5.963214D-01 Symmetry=b2u - MO Center= -1.7D-37, -8.6D-36, 2.4D-17, r^2= 9.3D-01 + Vector 6 Occ=2.000000D+00 E=-5.963210D-01 Symmetry=b2u + MO Center= -6.8D-31, 5.9D-19, -2.6D-18, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.424299 1 N py 19 0.424299 2 N py - 8 0.263172 1 N py 22 0.263172 2 N py + 8 0.263173 1 N py 22 0.263173 2 N py - Vector 7 Occ=2.000000D+00 E=-6.236614D-01 Symmetry=ag - MO Center= 1.2D-35, -1.4D-36, -6.2D-17, r^2= 1.3D+00 + Vector 7 Occ=2.000000D+00 E=-6.236613D-01 Symmetry=ag + MO Center= -3.9D-35, 2.3D-33, -1.5D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.454941 1 N pz 20 -0.454941 2 N pz - 17 -0.324375 2 N s 3 -0.324375 1 N s + 3 -0.324375 1 N s 17 -0.324375 2 N s 9 0.216686 1 N pz 23 -0.216686 2 N pz - Vector 8 Occ=0.000000D+00 E= 1.607569D-01 Symmetry=b3g - MO Center= 4.2D-43, 5.3D-24, -6.7D-17, r^2= 1.4D+00 + Vector 8 Occ=0.000000D+00 E= 1.607564D-01 Symmetry=b3g + MO Center= -8.2D-37, 2.0D-21, -2.0D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.653734 1 N py 22 -0.653734 2 N py - 19 -0.431064 2 N py 5 0.431064 1 N py + 8 -0.653733 1 N py 22 0.653733 2 N py + 19 0.431064 2 N py 5 -0.431064 1 N py - Vector 9 Occ=0.000000D+00 E= 1.607569D-01 Symmetry=b2g - MO Center= 1.6D-21, 2.0D-37, 1.2D-19, r^2= 1.4D+00 + Vector 9 Occ=0.000000D+00 E= 1.607564D-01 Symmetry=b2g + MO Center= 5.1D-19, 1.5D-32, -4.7D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.653734 1 N px 21 -0.653734 2 N px - 18 -0.431064 2 N px 4 0.431064 1 N px + 7 -0.653733 1 N px 21 0.653733 2 N px + 18 0.431064 2 N px 4 -0.431064 1 N px - Vector 10 Occ=0.000000D+00 E= 5.846137D-01 Symmetry=b1u - MO Center= -6.1D-28, 2.0D-35, 1.3D-15, r^2= 3.1D+00 + Vector 10 Occ=0.000000D+00 E= 5.846133D-01 Symmetry=b1u + MO Center= 1.0D-21, -1.3D-27, 7.5D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.599509 1 N s 17 -3.599509 2 N s - 9 2.497256 1 N pz 23 2.497256 2 N pz + 17 -3.599498 2 N s 3 3.599498 1 N s + 9 2.497251 1 N pz 23 2.497251 2 N pz 16 -0.172468 2 N s 2 0.172468 1 N s - Vector 11 Occ=0.000000D+00 E= 8.308205D-01 Symmetry=ag - MO Center= 1.8D-34, -2.7D-35, -1.2D-15, r^2= 2.2D+00 + Vector 11 Occ=0.000000D+00 E= 8.308208D-01 Symmetry=ag + MO Center= -2.1D-22, -6.4D-19, -5.7D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.926640 1 N pz 23 -0.926640 2 N pz - 20 0.473527 2 N pz 6 -0.473527 1 N pz - 16 -0.290526 2 N s 2 -0.290526 1 N s - 1 -0.152435 1 N s 15 -0.152435 2 N s + 9 0.926639 1 N pz 23 -0.926639 2 N pz + 6 -0.473528 1 N pz 20 0.473528 2 N pz + 16 -0.290525 2 N s 2 -0.290525 1 N s + 15 -0.152435 2 N s 1 -0.152435 1 N s - Vector 12 Occ=0.000000D+00 E= 8.800094D-01 Symmetry=b2u - MO Center= -2.2D-37, -1.6D-34, -1.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.651162 1 N py 19 0.651162 2 N py - 8 -0.620858 1 N py 22 -0.620858 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.800094D-01 Symmetry=b3u - MO Center= -5.0D-35, -8.0D-39, 2.3D-18, r^2= 1.8D+00 + Vector 12 Occ=0.000000D+00 E= 8.800096D-01 Symmetry=b3u + MO Center= 6.3D-22, -4.5D-37, -1.6D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.651162 1 N px 18 0.651162 2 N px 7 -0.620858 1 N px 21 -0.620858 2 N px - Vector 14 Occ=0.000000D+00 E= 9.890471D-01 Symmetry=ag - MO Center= -2.2D-35, 1.1D-34, -9.2D-16, r^2= 1.8D+00 + Vector 13 Occ=0.000000D+00 E= 8.800096D-01 Symmetry=b2u + MO Center= -5.6D-31, 1.0D-21, -9.0D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.651162 1 N py 19 0.651162 2 N py + 8 -0.620858 1 N py 22 -0.620858 2 N py + + Vector 14 Occ=0.000000D+00 E= 9.890470D-01 Symmetry=ag + MO Center= -4.4D-21, 7.3D-20, 9.2D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.041935 1 N s 16 1.041935 2 N s - 17 -0.937311 2 N s 3 -0.937311 1 N s + 3 -0.937311 1 N s 17 -0.937311 2 N s 1 0.428500 1 N s 15 0.428500 2 N s - 20 0.258277 2 N pz 6 -0.258277 1 N pz - 9 0.177958 1 N pz 23 -0.177958 2 N pz + 6 -0.258277 1 N pz 20 0.258277 2 N pz + 23 -0.177958 2 N pz 9 0.177958 1 N pz Vector 15 Occ=0.000000D+00 E= 1.044762D+00 Symmetry=b3g - MO Center= -7.6D-43, -3.0D-23, -1.9D-17, r^2= 2.0D+00 + MO Center= 9.4D-37, -3.7D-20, -4.8D-19, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.139481 1 N py 22 -1.139481 2 N py - 19 0.730394 2 N py 5 -0.730394 1 N py + 8 -1.139480 1 N py 22 1.139480 2 N py + 19 -0.730394 2 N py 5 0.730394 1 N py Vector 16 Occ=0.000000D+00 E= 1.044762D+00 Symmetry=b2g - MO Center= -1.2D-23, -1.9D-43, -1.5D-16, r^2= 2.0D+00 + MO Center= 8.9D-24, -3.7D-43, 8.0D-19, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.139481 1 N px 21 -1.139481 2 N px - 18 0.730394 2 N px 4 -0.730394 1 N px + 7 -1.139480 1 N px 21 1.139480 2 N px + 18 -0.730394 2 N px 4 0.730394 1 N px - Vector 17 Occ=0.000000D+00 E= 1.101597D+00 Symmetry=b1u - MO Center= -9.9D-18, -2.5D-17, -7.7D-16, r^2= 1.2D+00 + Vector 17 Occ=0.000000D+00 E= 1.101596D+00 Symmetry=b1u + MO Center= 1.1D-18, -1.6D-17, -1.5D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.764839 1 N pz 20 0.764839 2 N pz - 9 -0.404997 1 N pz 23 -0.404997 2 N pz - 17 -0.245665 2 N s 3 0.245665 1 N s + 20 0.764839 2 N pz 6 0.764839 1 N pz + 9 -0.405005 1 N pz 23 -0.405005 2 N pz + 17 -0.245652 2 N s 3 0.245652 1 N s 12 -0.222303 1 N d 0 26 0.222303 2 N d 0 - 16 0.175834 2 N s 2 -0.175834 1 N s + 16 0.175832 2 N s 2 -0.175832 1 N s center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.00000000 + x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ - 31.714721170059 0.000000000000 0.000000000000 - 0.000000000000 31.714721170059 0.000000000000 + 31.714777037234 0.000000000000 0.000000000000 + 0.000000000000 31.714777037234 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -10970,15 +11021,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 - 2 2 0 0 -7.612491 0.000000 0.000000 - 2 1 1 0 -0.000000 0.000000 0.000000 + 2 2 0 0 -7.612494 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -7.612491 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.686448 0.000000 15.853884 + 2 0 2 0 -7.612494 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -8.686448 0.000000 15.853912 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values @@ -10995,17 +11046,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of operator matrices in core: 30 Half-transformed integrals produced - Pass: 1 Index range: 3 - 7 Time: 0.13 + Pass: 1 Index range: 3 - 7 Time: 0.18 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.947824036472962 - MP2 Corr. energy: -0.315097803151966 - Total MP2 energy: -109.262921839624915 + Reference energy: -108.947823739777538 + MP2 Corr. energy: -0.315098116116835 + Total MP2 energy: -109.262921855894369 **************************************************************************** - the segmented parallel ccsd program: 16 nodes + the segmented parallel ccsd program: 8 nodes **************************************************************************** @@ -11024,10 +11075,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ***** ccsd parameters ***** iprt = 0 - convi = 0.100E-06 + convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 13104388 + memory 183497988 Restarting from old vector in ./n2.t2 @@ -11036,33 +11087,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3157666577 -3.158D-01 4.169D-02 0.56 0.00 0.50 - 2 -0.3154226171 3.440D-04 1.085D-02 0.57 0.00 0.51 - 3 -0.3156814309 -2.588D-04 2.916D-03 0.55 0.00 0.49 - 4 -0.3156971522 -1.572D-05 7.147D-04 0.56 0.00 0.50 - 5 -0.3157291023 -3.195D-05 7.453D-05 0.55 0.00 0.49 - 6 -0.3157328024 -3.700D-06 3.904D-05 0.55 0.00 0.49 - 7 -0.3157368241 -4.022D-06 8.714D-06 0.55 0.00 0.48 - 8 -0.3157380330 -1.209D-06 4.286D-06 0.56 0.00 0.50 - 9 -0.3157385739 -5.409D-07 9.451D-07 0.56 0.00 0.50 - 10 -0.3157386038 -2.993D-08 2.523D-07 0.56 0.00 0.50 - 11 -0.3157386211 -1.729D-08 4.810D-08 0.55 0.00 0.49 + 1 -0.3163210113 -3.163D-01 1.003D-01 0.31 0.00 0.26 + 2 -0.3140128856 2.308D-03 2.450D-02 0.30 0.00 0.26 + 3 -0.3157598700 -1.747D-03 3.037D-03 0.31 0.00 0.27 + 4 -0.3155773666 1.825D-04 1.958D-03 0.30 0.00 0.26 + 5 -0.3157279070 -1.505D-04 2.803D-04 0.30 0.00 0.26 + 6 -0.3157300053 -2.098D-06 7.962D-05 0.30 0.00 0.26 + 7 -0.3157363194 -6.314D-06 9.875D-06 0.30 0.00 0.26 + 8 -0.3157382610 -1.942D-06 5.067D-06 0.31 0.00 0.26 + 9 -0.3157387115 -4.505D-07 1.242D-06 0.30 0.00 0.26 + 10 -0.3157388370 -1.255D-07 2.230D-07 0.30 0.00 0.26 + 11 -0.3157388456 -8.607D-09 8.526D-08 0.31 0.00 0.27 + 12 -0.3157388494 -3.762D-09 1.659D-08 0.31 0.00 0.27 + 13 -0.3157388485 8.341D-10 6.517D-09 0.31 0.00 0.26 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.947824036472962 - CCSD corr. energy: -0.315738621106230 - Total CCSD energy: -109.263562657579193 - memory 13104388 + Reference energy: -108.947823739777538 + CCSD corr. energy: -0.315738848542913 + Total CCSD energy: -109.263562588320439 + memory 183497988 *********triples calculation********* -nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 - memory available/node 13104260 +nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=******** + memory available/node ******** total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 @@ -11070,55 +11123,55 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 number of triples passes 1 commencing integral evaluation 1 - Time for integral evaluation pass 1 0.24 - Time for triples evaluation pass 1 0.30 + Time for integral evaluation pass 1 0.20 + Time for triples evaluation pass 1 0.06 - pseudo-e(mp4) -0.13580464165651E-01 - pseudo-e(mp5) 0.79734022366472E-03 - e(t) -0.12783123941986E-01 + pseudo-e(mp4) -0.13580502293629E-01 + pseudo-e(mp5) 0.79734485553359E-03 + e(t) -0.12783157438096E-01 -------------- CCSD(T) Energy -------------- - Reference energy: -108.947824036472962 + Reference energy: -108.947823739777538 - CCSD corr. energy: -0.315738621106230 - T(CCSD) corr. energy: -0.013580464165651 - Total CCSD+T(CCSD) energy: -109.277143121744835 + CCSD corr. energy: -0.315738848542913 + T(CCSD) corr. energy: -0.013580502293629 + Total CCSD+T(CCSD) energy: -109.277143090614071 - CCSD corr. energy: -0.315738621106230 - (T) corr. energy: -0.012783123941986 - Total CCSD(T) energy: -109.276345781521166 + CCSD corr. energy: -0.315738848542913 + (T) corr. energy: -0.012783157438096 + Total CCSD(T) energy: -109.276345745758529 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.05 0.05 0.05 0.05 0.00 - iterdrv 1 0.88 0.88 0.88 0.88 0.00 - pampt 11 0.14 0.14 0.14 0.15 0.00 - t2pm 11 0.03 0.03 0.04 0.04 0.00 - sxy 11 2.80 2.75 2.82 3.15 0.00 - t2eri 4212 0.42 0.37 0.42 0.43 0.00 - idx1 4212 0.42 0.37 0.42 0.43 0.00 - idx2 54 0.08 0.05 0.07 0.09 0.00 - idx34 11 0.00 0.00 0.00 0.00 0.00 - ht2pm 11 0.08 0.08 0.08 0.08 0.00 - itm 11 0.42 0.42 0.42 0.42 0.00 - pdiis 11 0.01 0.01 0.01 0.01 0.00 - triples 1 0.34 0.34 0.34 0.34 0.00 - trpdrv 1 0.11 0.11 0.13 0.14 0.00 - dovvv 210 0.02 0.02 0.02 0.02 0.00 - doooo 210 0.02 0.02 0.02 0.02 0.00 - tengy 175 0.02 0.02 0.02 0.02 0.00 - Total 5.86 5.82 5.88 6.08 0.00 - step -1 energy -109.27634578 - gradient 0.000890 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.16 0.16 0.17 0.17 0.00 + pampt 13 0.06 0.06 0.06 0.06 0.00 + t2pm 13 0.05 0.05 0.05 0.05 0.00 + sxy 13 3.16 3.11 3.14 3.18 0.00 + t2eri 8658 0.07 0.06 0.07 0.08 0.00 + idx1 8658 0.04 0.04 0.04 0.04 0.00 + idx2 111 0.11 0.11 0.12 0.14 0.00 + idx34 13 0.00 0.00 0.00 0.00 0.00 + ht2pm 13 0.04 0.04 0.04 0.04 0.00 + itm 13 0.38 0.38 0.38 0.38 0.00 + pdiis 13 0.00 0.00 0.00 0.00 0.00 + triples 1 0.27 0.27 0.27 0.27 0.00 + trpdrv 1 0.02 0.02 0.02 0.03 0.00 + dovvv 390 0.02 0.02 0.02 0.02 0.00 + doooo 390 0.01 0.01 0.01 0.01 0.00 + tengy 325 0.01 0.01 0.01 0.01 0.00 + Total 4.42 4.41 4.42 4.42 0.00 + step -1 energy -109.27634575 + gradient 0.000886 CCSD ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 n 0.000000 0.000000 -1.057081 0.000000 0.000000 0.000629 - 2 n 0.000000 0.000000 1.057081 0.000000 0.000000 -0.000629 + 1 n 0.000000 0.000000 -1.057082 0.000000 0.000000 0.000626 + 2 n 0.000000 0.000000 1.057082 0.000000 0.000000 -0.000626 @@ -11128,7 +11181,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -109.27648204 -9.9D-05 0.00063 0.00063 0.00326 0.00565 195.2 +@ 1 -109.27648204 -9.9D-05 0.00063 0.00063 0.00326 0.00565 183.6 @@ -11181,7 +11234,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 b3u 3 - Forming initial guess at 196.3s + Forming initial guess at 185.9s Loading old vectors from job with title : @@ -11201,11 +11254,11 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u - Starting SCF solution at 196.4s + Starting SCF solution at 186.0s @@ -11221,9 +11274,9 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -11232,24 +11285,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9498579466 7.27D-04 3.48D-04 133.7 - 2 -108.9498579859 1.92D-07 1.15D-07 133.9 - 3 -108.9498579859 6.98D-10 2.72D-10 134.0 - movecs_lock 7 5 + 1 -108.9498579564 7.24D-04 3.47D-04 94.3 + 2 -108.9498579954 1.91D-07 1.15D-07 94.4 + 3 -108.9498579954 6.94D-10 2.71D-10 94.4 + movecs_lock 6 5 + movecs_lock 7 6 movecs_lock 5 7 - movecs_lock 27 26 - movecs_lock 26 27 + movecs_lock 9 8 + movecs_lock 8 9 + movecs_lock 16 15 + movecs_lock 15 16 + movecs_lock 22 21 + movecs_lock 21 22 Final RHF results ------------------ - Total SCF energy = -108.949857985867 - One-electron energy = -193.359088781204 - Two-electron energy = 61.236852256296 - Nuclear repulsion energy = 23.172378539041 + Total SCF energy = -108.949857995377 + One-electron energy = -193.359090260276 + Two-electron energy = 61.236852971197 + Nuclear repulsion energy = 23.172379293702 - Time for solution = 0.5s + Time for solution = 0.3s @@ -11265,7 +11323,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u Final eigenvalues @@ -11294,13 +11352,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569014D+01 Symmetry=b1u - MO Center= 8.0D-24, 2.0D-23, 2.3D-17, r^2= 3.3D-01 + MO Center= -2.6D-23, -8.2D-24, 8.3D-17, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.708274 1 N s 15 -0.708274 2 N s + 15 0.708274 2 N s 1 -0.708274 1 N s Vector 3 Occ=2.000000D+00 E=-1.455565D+00 Symmetry=ag - MO Center= 4.1D-35, 3.0D-35, -1.6D-17, r^2= 4.5D-01 + MO Center= -1.5D-22, -1.0D-20, 2.6D-18, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334451 1 N s 16 0.334451 2 N s @@ -11308,7 +11366,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 0.199550 2 N s 3 0.199550 1 N s Vector 4 Occ=2.000000D+00 E=-7.809684D-01 Symmetry=b1u - MO Center= 8.0D-23, 2.0D-22, -5.0D-17, r^2= 1.3D+00 + MO Center= -4.0D-22, 9.9D-22, -3.6D-18, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422626 1 N s 17 -0.422626 2 N s @@ -11316,43 +11374,43 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.211736 1 N pz 20 -0.211736 2 N pz Vector 5 Occ=2.000000D+00 E=-5.992724D-01 Symmetry=b3u - MO Center= -6.4D-35, -1.1D-37, 7.4D-18, r^2= 9.2D-01 + MO Center= 2.6D-21, -1.8D-32, 9.2D-22, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.424827 1 N px 18 0.424827 2 N px 7 0.261609 1 N px 21 0.261609 2 N px Vector 6 Occ=2.000000D+00 E=-5.992724D-01 Symmetry=b2u - MO Center= 3.8D-38, -5.9D-36, -3.0D-17, r^2= 9.2D-01 + MO Center= -8.4D-31, 1.6D-18, -9.9D-18, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.424827 1 N py 19 0.424827 2 N py 8 0.261609 1 N py 22 0.261609 2 N py Vector 7 Occ=2.000000D+00 E=-6.243323D-01 Symmetry=ag - MO Center= -3.3D-38, 7.8D-38, 8.8D-17, r^2= 1.3D+00 + MO Center= 7.8D-22, -1.0D-18, 3.4D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.454769 1 N pz 20 -0.454769 2 N pz - 17 -0.326009 2 N s 3 -0.326009 1 N s - 9 0.215815 1 N pz 23 -0.215815 2 N pz + 3 -0.326009 1 N s 17 -0.326009 2 N s + 23 -0.215815 2 N pz 9 0.215815 1 N pz - Vector 8 Occ=0.000000D+00 E= 1.644909D-01 Symmetry=b3g - MO Center= 8.0D-46, 1.0D-25, -2.9D-17, r^2= 1.4D+00 + Vector 8 Occ=0.000000D+00 E= 1.644910D-01 Symmetry=b3g + MO Center= 1.4D-32, 2.6D-19, 9.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.659557 1 N py 22 -0.659557 2 N py - 19 -0.430260 2 N py 5 0.430260 1 N py + 8 -0.659557 1 N py 22 0.659557 2 N py + 19 0.430260 2 N py 5 -0.430260 1 N py - Vector 9 Occ=0.000000D+00 E= 1.644909D-01 Symmetry=b2g - MO Center= 1.3D-21, 1.7D-37, -2.3D-17, r^2= 1.4D+00 + Vector 9 Occ=0.000000D+00 E= 1.644910D-01 Symmetry=b2g + MO Center= 5.3D-19, 1.5D-32, -2.2D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.659557 1 N px 21 -0.659557 2 N px - 18 -0.430260 2 N px 4 0.430260 1 N px + 7 -0.659557 1 N px 21 0.659557 2 N px + 18 0.430260 2 N px 4 -0.430260 1 N px Vector 10 Occ=0.000000D+00 E= 5.873481D-01 Symmetry=b1u - MO Center= 3.8D-27, 3.7D-37, -9.8D-16, r^2= 3.2D+00 + MO Center= -1.9D-20, -3.5D-20, 1.3D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.685082 1 N s 17 -3.685082 2 N s @@ -11360,59 +11418,59 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0.171448 1 N s 16 -0.171448 2 N s Vector 11 Occ=0.000000D+00 E= 8.280695D-01 Symmetry=ag - MO Center= 7.3D-35, 6.9D-36, 1.3D-15, r^2= 2.2D+00 + MO Center= -4.6D-22, -6.4D-19, 3.0D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.931380 2 N pz 9 -0.931380 1 N pz 6 0.470053 1 N pz 20 -0.470053 2 N pz - 2 0.293729 1 N s 16 0.293729 2 N s + 16 0.293729 2 N s 2 0.293729 1 N s 15 0.153943 2 N s 1 0.153943 1 N s - Vector 12 Occ=0.000000D+00 E= 8.780914D-01 Symmetry=b2u - MO Center= 1.2D-38, 6.0D-36, -1.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.648941 1 N py 19 0.648941 2 N py - 8 -0.620614 1 N py 22 -0.620614 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.780914D-01 Symmetry=b3u - MO Center= 4.8D-36, -1.5D-39, -1.6D-17, r^2= 1.8D+00 + Vector 12 Occ=0.000000D+00 E= 8.780914D-01 Symmetry=b3u + MO Center= 2.5D-18, 1.7D-32, 2.0D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648941 1 N px 18 0.648941 2 N px 7 -0.620614 1 N px 21 -0.620614 2 N px + Vector 13 Occ=0.000000D+00 E= 8.780914D-01 Symmetry=b2u + MO Center= -2.6D-31, -1.6D-22, 5.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.648941 1 N py 19 0.648941 2 N py + 22 -0.620614 2 N py 8 -0.620614 1 N py + Vector 14 Occ=0.000000D+00 E= 9.898196D-01 Symmetry=ag - MO Center= -1.5D-36, 6.8D-38, 1.0D-15, r^2= 1.8D+00 + MO Center= -3.0D-18, 7.6D-20, -1.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.040971 2 N s 2 1.040971 1 N s - 3 -0.936358 1 N s 17 -0.936358 2 N s - 1 0.428099 1 N s 15 0.428099 2 N s - 6 -0.261201 1 N pz 20 0.261201 2 N pz - 23 -0.179168 2 N pz 9 0.179168 1 N pz + 17 -0.936358 2 N s 3 -0.936358 1 N s + 15 0.428099 2 N s 1 0.428099 1 N s + 20 0.261201 2 N pz 6 -0.261201 1 N pz + 9 0.179168 1 N pz 23 -0.179168 2 N pz - Vector 15 Occ=0.000000D+00 E= 1.046302D+00 Symmetry=b3g - MO Center= -1.6D-46, -1.9D-25, 8.6D-17, r^2= 2.0D+00 + Vector 15 Occ=0.000000D+00 E= 1.046303D+00 Symmetry=b3g + MO Center= -8.6D-39, -1.1D-21, -1.2D-18, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.143941 1 N py 22 -1.143941 2 N py - 19 0.730984 2 N py 5 -0.730984 1 N py + 8 -1.143941 1 N py 22 1.143941 2 N py + 19 -0.730984 2 N py 5 0.730984 1 N py - Vector 16 Occ=0.000000D+00 E= 1.046302D+00 Symmetry=b2g - MO Center= -7.5D-26, -6.2D-47, -2.7D-17, r^2= 2.0D+00 + Vector 16 Occ=0.000000D+00 E= 1.046303D+00 Symmetry=b2g + MO Center= 1.2D-22, 3.4D-38, 1.9D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.143941 1 N px 21 -1.143941 2 N px - 18 0.730984 2 N px 4 -0.730984 1 N px + 7 -1.143941 1 N px 21 1.143941 2 N px + 18 -0.730984 2 N px 4 0.730984 1 N px Vector 17 Occ=0.000000D+00 E= 1.112239D+00 Symmetry=b1u - MO Center= -9.9D-18, -2.5D-17, -8.7D-16, r^2= 1.2D+00 + MO Center= 1.1D-18, -1.5D-17, -1.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.762888 1 N pz 20 0.762888 2 N pz - 9 -0.351851 1 N pz 23 -0.351851 2 N pz - 17 -0.340795 2 N s 3 0.340795 1 N s + 20 0.762888 2 N pz 6 0.762888 1 N pz + 23 -0.351851 2 N pz 9 -0.351851 1 N pz + 3 0.340796 1 N s 17 -0.340796 2 N s 12 -0.224513 1 N d 0 26 0.224513 2 N d 0 16 0.187489 2 N s 2 -0.187489 1 N s @@ -11423,8 +11481,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 31.307197670739 0.000000000000 0.000000000000 - 0.000000000000 31.307197670739 0.000000000000 + 31.307195631560 0.000000000000 0.000000000000 + 0.000000000000 31.307195631560 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -11444,17 +11502,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 -0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 -0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 2 2 0 0 -7.594185 0.000000 0.000000 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.594185 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.681852 0.000000 15.650167 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -8.681852 0.000000 15.650166 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values @@ -11471,17 +11529,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of operator matrices in core: 30 Half-transformed integrals produced - Pass: 1 Index range: 3 - 7 Time: 0.13 + Pass: 1 Index range: 3 - 7 Time: 0.18 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.949857985867225 - MP2 Corr. energy: -0.312821080610774 - Total MP2 energy: -109.262679066477996 + Reference energy: -108.949857995376554 + MP2 Corr. energy: -0.312821069249255 + Total MP2 energy: -109.262679064625789 **************************************************************************** - the segmented parallel ccsd program: 16 nodes + the segmented parallel ccsd program: 8 nodes **************************************************************************** @@ -11500,10 +11558,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ***** ccsd parameters ***** iprt = 0 - convi = 0.100E-06 + convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 13104596 + memory 183498196 Restarting from old vector in ./n2.t2 @@ -11512,33 +11570,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3146791483 -3.147D-01 7.832D-02 0.55 0.00 0.49 - 2 -0.3126339104 2.045D-03 2.323D-02 0.56 0.00 0.50 - 3 -0.3141288902 -1.495D-03 2.494D-03 0.55 0.00 0.49 - 4 -0.3139688600 1.600D-04 1.523D-03 0.56 0.00 0.50 - 5 -0.3140739905 -1.051D-04 1.321D-04 0.56 0.00 0.49 - 6 -0.3140772078 -3.217D-06 3.649D-05 0.57 0.00 0.50 - 7 -0.3140799134 -2.706D-06 2.491D-06 0.56 0.00 0.50 - 8 -0.3140809340 -1.021D-06 1.696D-06 0.55 0.00 0.49 - 9 -0.3140811913 -2.573D-07 7.052D-07 0.56 0.00 0.49 - 10 -0.3140812431 -5.179D-08 1.025D-07 0.55 0.00 0.49 - 11 -0.3140812479 -4.795D-09 2.961D-08 0.55 0.00 0.49 + 1 -0.3146791384 -3.147D-01 1.715D-02 0.30 0.00 0.26 + 2 -0.3126339192 2.045D-03 1.574D-02 0.30 0.00 0.27 + 3 -0.3141286120 -1.495D-03 2.081D-03 0.30 0.00 0.26 + 4 -0.3139688876 1.597D-04 2.037D-03 0.30 0.00 0.26 + 5 -0.3140740141 -1.051D-04 9.288D-05 0.30 0.00 0.26 + 6 -0.3140772001 -3.186D-06 3.111D-05 0.30 0.00 0.26 + 7 -0.3140799049 -2.705D-06 9.005D-06 0.30 0.00 0.26 + 8 -0.3140809263 -1.021D-06 1.527D-06 0.30 0.00 0.26 + 9 -0.3140811831 -2.569D-07 2.522D-07 0.30 0.00 0.26 + 10 -0.3140812348 -5.166D-08 1.988D-07 0.30 0.00 0.26 + 11 -0.3140812396 -4.788D-09 4.762D-08 0.30 0.00 0.26 + 12 -0.3140812427 -3.121D-09 1.448D-08 0.30 0.00 0.26 + 13 -0.3140812428 -1.089D-10 4.803D-09 0.30 0.00 0.26 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.949857985867225 - CCSD corr. energy: -0.314081247881740 - Total CCSD energy: -109.263939233748974 - memory 13104596 + Reference energy: -108.949857995376554 + CCSD corr. energy: -0.314081242807723 + Total CCSD energy: -109.263939238184271 + memory 183498196 *********triples calculation********* -nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104468 - memory available/node 13104468 +nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=******** + memory available/node ******** total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 @@ -11546,47 +11606,47 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104468 number of triples passes 1 commencing integral evaluation 1 - Time for integral evaluation pass 1 0.24 - Time for triples evaluation pass 1 0.29 + Time for integral evaluation pass 1 0.20 + Time for triples evaluation pass 1 0.06 - pseudo-e(mp4) -0.13306966472364E-01 - pseudo-e(mp5) 0.76411034204181E-03 - e(t) -0.12542856130323E-01 + pseudo-e(mp4) -0.13306965716316E-01 + pseudo-e(mp5) 0.76411016345598E-03 + e(t) -0.12542855552860E-01 -------------- CCSD(T) Energy -------------- - Reference energy: -108.949857985867225 + Reference energy: -108.949857995376554 - CCSD corr. energy: -0.314081247881740 - T(CCSD) corr. energy: -0.013306966472364 - Total CCSD+T(CCSD) energy: -109.277246200221345 + CCSD corr. energy: -0.314081242807723 + T(CCSD) corr. energy: -0.013306965716316 + Total CCSD+T(CCSD) energy: -109.277246203900579 - CCSD corr. energy: -0.314081247881740 - (T) corr. energy: -0.012542856130323 - Total CCSD(T) energy: -109.276482089879301 + CCSD corr. energy: -0.314081242807723 + (T) corr. energy: -0.012542855552860 + Total CCSD(T) energy: -109.276482093737126 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.05 0.05 0.05 0.06 0.00 - iterdrv 1 0.94 0.94 0.95 0.95 0.00 - pampt 11 0.15 0.15 0.15 0.15 0.00 - t2pm 11 0.04 0.03 0.04 0.04 0.00 - sxy 11 2.88 2.70 2.81 3.10 0.00 - t2eri 4056 0.41 0.38 0.42 0.44 0.00 - idx1 4056 0.41 0.38 0.42 0.44 0.00 - idx2 52 0.08 0.05 0.07 0.09 0.00 - idx34 11 0.00 0.00 0.00 0.00 0.00 - ht2pm 11 0.08 0.08 0.08 0.08 0.00 - itm 11 0.43 0.43 0.43 0.43 0.00 - pdiis 11 0.01 0.01 0.01 0.01 0.00 - triples 1 0.34 0.34 0.34 0.34 0.00 - trpdrv 1 0.11 0.11 0.12 0.14 0.00 - dovvv 210 0.02 0.02 0.02 0.02 0.00 - doooo 210 0.02 0.02 0.02 0.02 0.00 - tengy 175 0.02 0.02 0.02 0.02 0.00 - Total 6.00 5.87 5.95 6.12 0.00 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.17 0.17 0.17 0.17 0.00 + pampt 13 0.06 0.06 0.06 0.06 0.00 + t2pm 13 0.05 0.05 0.05 0.05 0.00 + sxy 13 3.15 3.09 3.12 3.15 0.00 + t2eri 8268 0.06 0.06 0.07 0.08 0.00 + idx1 8268 0.04 0.04 0.04 0.04 0.00 + idx2 106 0.10 0.10 0.12 0.14 0.00 + idx34 13 0.01 0.00 0.00 0.01 0.00 + ht2pm 13 0.04 0.04 0.04 0.04 0.00 + itm 13 0.38 0.38 0.38 0.38 0.00 + pdiis 13 0.00 0.00 0.00 0.00 0.00 + triples 1 0.33 0.33 0.33 0.33 0.00 + trpdrv 1 0.03 0.02 0.03 0.03 0.00 + dovvv 390 0.02 0.02 0.02 0.02 0.00 + doooo 390 0.01 0.01 0.01 0.01 0.00 + tengy 325 0.01 0.01 0.01 0.01 0.00 + Total 4.45 4.44 4.45 4.45 0.00 Line search: - step= 1.00 grad=-2.7D-07 hess= 2.1D-07 energy= -109.276482 mode=accept + step= 1.00 grad=-2.6D-07 hess= 2.1D-07 energy= -109.276482 mode=accept new step= 1.00 predicted energy= -109.276482 -------- @@ -11601,8 +11661,8 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104468 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 n 7.0000 0.00000000 0.00000000 -0.55949555 - 2 n 7.0000 0.00000000 0.00000000 0.55949555 + 1 n 7.0000 0.00000000 0.00000000 -0.55949553 + 2 n 7.0000 0.00000000 0.00000000 0.55949553 Atomic Mass ----------- @@ -11610,13 +11670,13 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104468 n 14.003070 - Effective nuclear repulsion energy (a.u.) 23.1723785390 + Effective nuclear repulsion energy (a.u.) 23.1723792937 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- @@ -11677,7 +11737,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104468 The SCF is already converged - Total SCF energy = -108.949857985867 + Total SCF energy = -108.949857995377 @@ -11694,17 +11754,17 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104468 Number of operator matrices in core: 30 Half-transformed integrals produced - Pass: 1 Index range: 3 - 7 Time: 0.22 + Pass: 1 Index range: 3 - 7 Time: 0.19 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.949857985867225 - MP2 Corr. energy: -0.312821080610774 - Total MP2 energy: -109.262679066477996 + Reference energy: -108.949857995376554 + MP2 Corr. energy: -0.312821069249256 + Total MP2 energy: -109.262679064625789 **************************************************************************** - the segmented parallel ccsd program: 16 nodes + the segmented parallel ccsd program: 8 nodes **************************************************************************** @@ -11723,10 +11783,10 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104468 ***** ccsd parameters ***** iprt = 0 - convi = 0.100E-06 + convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 13104388 + memory 183497988 Restarting from old vector in ./n2.t2 @@ -11735,24 +11795,24 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104468 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3140812510 -3.141D-01 1.436D-08 0.56 0.00 0.50 - 2 -0.3140812504 6.409D-10 9.744D-09 0.56 0.00 0.50 + 1 -0.3140812430 -3.141D-01 8.980D-10 0.31 0.00 0.27 + 2 -0.3140812430 1.072D-11 6.568D-10 0.31 0.00 0.26 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.949857985867225 - CCSD corr. energy: -0.314081250360726 - Total CCSD energy: -109.263939236227948 - memory 13104388 + Reference energy: -108.949857995376554 + CCSD corr. energy: -0.314081242995395 + Total CCSD energy: -109.263939238371943 + memory 183497988 *********triples calculation********* -nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 - memory available/node 13104260 +nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=******** + memory available/node ******** total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 @@ -11760,45 +11820,45 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 number of triples passes 1 commencing integral evaluation 1 - Time for integral evaluation pass 1 0.24 - Time for triples evaluation pass 1 0.29 + Time for integral evaluation pass 1 0.21 + Time for triples evaluation pass 1 0.06 - pseudo-e(mp4) -0.13306966952055E-01 - pseudo-e(mp5) 0.76411033145215E-03 - e(t) -0.12542856620603E-01 + pseudo-e(mp4) -0.13306965751733E-01 + pseudo-e(mp5) 0.76411016554582E-03 + e(t) -0.12542855586187E-01 -------------- CCSD(T) Energy -------------- - Reference energy: -108.949857985867225 + Reference energy: -108.949857995376554 - CCSD corr. energy: -0.314081250360726 - T(CCSD) corr. energy: -0.013306966952055 - Total CCSD+T(CCSD) energy: -109.277246203180023 + CCSD corr. energy: -0.314081242995395 + T(CCSD) corr. energy: -0.013306965751733 + Total CCSD+T(CCSD) energy: -109.277246204123690 - CCSD corr. energy: -0.314081250360726 - (T) corr. energy: -0.012542856620603 - Total CCSD(T) energy: -109.276482092848548 + CCSD corr. energy: -0.314081242995395 + (T) corr. energy: -0.012542855586187 + Total CCSD(T) energy: -109.276482093958126 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.05 0.05 0.05 0.05 0.00 - iterdrv 1 0.28 0.28 0.28 0.28 0.00 - pampt 2 0.03 0.03 0.03 0.03 0.00 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.04 0.04 0.04 0.04 0.00 + pampt 2 0.01 0.01 0.01 0.01 0.00 t2pm 2 0.01 0.01 0.01 0.01 0.00 - sxy 2 0.51 0.51 0.52 0.61 0.00 - t2eri 780 0.08 0.06 0.08 0.08 0.00 - idx1 780 0.08 0.06 0.08 0.08 0.00 - idx2 10 0.01 0.01 0.01 0.02 0.00 + sxy 2 0.49 0.48 0.48 0.49 0.00 + t2eri 1404 0.01 0.01 0.01 0.01 0.00 + idx1 1404 0.01 0.01 0.01 0.01 0.00 + idx2 18 0.02 0.01 0.02 0.02 0.00 idx34 2 0.00 0.00 0.00 0.00 0.00 - ht2pm 2 0.01 0.01 0.01 0.02 0.00 - itm 2 0.08 0.08 0.08 0.08 0.00 + ht2pm 2 0.01 0.01 0.01 0.01 0.00 + itm 2 0.06 0.06 0.06 0.06 0.00 pdiis 2 0.00 0.00 0.00 0.00 0.00 - triples 1 0.34 0.34 0.34 0.34 0.00 - trpdrv 1 0.11 0.11 0.12 0.14 0.00 - dovvv 210 0.02 0.02 0.02 0.02 0.00 - doooo 210 0.02 0.02 0.02 0.02 0.00 - tengy 175 0.02 0.02 0.02 0.02 0.00 - Total 1.65 1.65 1.67 1.71 0.00 + triples 1 0.37 0.37 0.37 0.37 0.00 + trpdrv 1 0.02 0.02 0.03 0.03 0.00 + dovvv 420 0.02 0.02 0.02 0.02 0.00 + doooo 420 0.01 0.01 0.01 0.01 0.00 + tengy 350 0.01 0.01 0.01 0.01 0.00 + Total 1.08 1.08 1.08 1.08 0.00 Reference energy -109.27648209 @@ -11848,7 +11908,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 b3u 3 - Forming initial guess at 211.1s + Forming initial guess at 199.4s Loading old vectors from job with title : @@ -11868,11 +11928,11 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u - Starting SCF solution at 211.2s + Starting SCF solution at 199.5s @@ -11888,9 +11948,9 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -11899,26 +11959,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9516130686 2.44D-02 1.17D-02 143.2 - 2 -108.9516570924 4.78D-04 1.99D-04 143.3 - 3 -108.9516571056 3.07D-08 1.77D-08 143.5 - 4 -108.9516571056 4.18D-10 2.25D-10 143.6 - movecs_lock 6 5 - movecs_lock 7 6 + 1 -108.9516130766 2.44D-02 1.17D-02 100.2 + 2 -108.9516571004 4.78D-04 1.99D-04 100.2 + 3 -108.9516571136 3.07D-08 1.77D-08 100.3 + 4 -108.9516571136 4.18D-10 2.25D-10 100.3 + movecs_lock 7 5 movecs_lock 5 7 - movecs_lock 9 8 - movecs_lock 8 9 + movecs_lock 13 12 + movecs_lock 12 13 + movecs_lock 16 15 + movecs_lock 15 16 + movecs_lock 27 26 + movecs_lock 26 27 Final RHF results ------------------ - Total SCF energy = -108.951657105614 - One-electron energy = -193.664553190356 - Two-electron energy = 61.384499648862 - Nuclear repulsion energy = 23.328396435880 + Total SCF energy = -108.951657113613 + One-electron energy = -193.664554686290 + Two-electron energy = 61.384500371940 + Nuclear repulsion energy = 23.328397200737 - Time for solution = 0.6s + Time for solution = 0.4s @@ -11934,7 +11997,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u Final eigenvalues @@ -11963,13 +12026,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568766D+01 Symmetry=b1u - MO Center= -1.8D-24, -4.5D-24, 1.0D-16, r^2= 3.3D-01 + MO Center= -1.1D-23, 1.1D-24, 8.3D-17, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.708314 1 N s 15 -0.708314 2 N s + 15 0.708314 2 N s 1 -0.708314 1 N s Vector 3 Occ=2.000000D+00 E=-1.461037D+00 Symmetry=ag - MO Center= 4.1D-35, 3.1D-35, 1.4D-17, r^2= 4.5D-01 + MO Center= -1.9D-23, -1.4D-21, 1.6D-17, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334330 1 N s 16 0.334330 2 N s @@ -11977,7 +12040,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 0.197610 2 N s 3 0.197610 1 N s Vector 4 Occ=2.000000D+00 E=-7.785683D-01 Symmetry=b1u - MO Center= -2.6D-21, -6.6D-21, -4.9D-18, r^2= 1.3D+00 + MO Center= 9.5D-22, -1.1D-20, 5.5D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422380 1 N s 17 -0.422380 2 N s @@ -11985,103 +12048,103 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.213224 1 N pz 20 -0.213224 2 N pz Vector 5 Occ=2.000000D+00 E=-6.023547D-01 Symmetry=b3u - MO Center= 6.3D-36, -5.1D-38, 4.0D-17, r^2= 9.2D-01 + MO Center= -5.3D-22, 3.5D-33, 7.2D-21, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.425382 1 N px 18 0.425382 2 N px 7 0.259978 1 N px 21 0.259978 2 N px Vector 6 Occ=2.000000D+00 E=-6.023547D-01 Symmetry=b2u - MO Center= 2.5D-37, -7.4D-36, -2.3D-17, r^2= 9.2D-01 + MO Center= -1.0D-30, 1.6D-18, -1.8D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.425382 1 N py 19 0.425382 2 N py 8 0.259978 1 N py 22 0.259978 2 N py Vector 7 Occ=2.000000D+00 E=-6.250104D-01 Symmetry=ag - MO Center= -3.4D-36, -1.3D-36, 5.4D-17, r^2= 1.3D+00 + MO Center= -9.0D-22, -1.0D-18, -9.4D-18, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.454590 1 N pz 20 -0.454590 2 N pz - 17 -0.327664 2 N s 3 -0.327664 1 N s - 9 0.214921 1 N pz 23 -0.214921 2 N pz + 6 -0.454590 1 N pz 20 0.454590 2 N pz + 17 0.327664 2 N s 3 0.327664 1 N s + 9 -0.214921 1 N pz 23 0.214921 2 N pz Vector 8 Occ=0.000000D+00 E= 1.683776D-01 Symmetry=b3g - MO Center= 2.6D-37, -3.9D-21, 5.2D-17, r^2= 1.4D+00 + MO Center= 1.5D-39, 7.1D-21, -3.3D-20, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.665701 1 N py 22 -0.665701 2 N py - 19 -0.429404 2 N py 5 0.429404 1 N py + 8 -0.665701 1 N py 22 0.665701 2 N py + 19 0.429404 2 N py 5 -0.429404 1 N py Vector 9 Occ=0.000000D+00 E= 1.683776D-01 Symmetry=b2g - MO Center= -2.2D-22, -2.6D-38, -8.9D-17, r^2= 1.4D+00 + MO Center= -7.7D-23, 2.1D-36, 2.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.665701 1 N px 21 -0.665701 2 N px - 18 -0.429404 2 N px 4 0.429404 1 N px + 7 -0.665701 1 N px 21 0.665701 2 N px + 18 0.429404 2 N px 4 -0.429404 1 N px Vector 10 Occ=0.000000D+00 E= 5.900301D-01 Symmetry=b1u - MO Center= -3.6D-25, 8.6D-27, -4.5D-16, r^2= 3.2D+00 + MO Center= 6.2D-23, 1.1D-20, -4.7D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.774508 1 N s 17 -3.774508 2 N s - 9 2.568051 1 N pz 23 2.568051 2 N pz - 16 -0.170438 2 N s 2 0.170438 1 N s + 23 2.568051 2 N pz 9 2.568051 1 N pz + 2 0.170438 1 N s 16 -0.170438 2 N s Vector 11 Occ=0.000000D+00 E= 8.252494D-01 Symmetry=ag - MO Center= -1.6D-35, 1.1D-35, 3.7D-16, r^2= 2.2D+00 + MO Center= -5.3D-22, -6.4D-19, -2.8D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.936403 2 N pz 9 0.936403 1 N pz - 20 0.466524 2 N pz 6 -0.466524 1 N pz + 9 0.936403 1 N pz 23 -0.936403 2 N pz + 6 -0.466524 1 N pz 20 0.466524 2 N pz 16 -0.296769 2 N s 2 -0.296769 1 N s 15 -0.155385 2 N s 1 -0.155385 1 N s - Vector 12 Occ=0.000000D+00 E= 8.760692D-01 Symmetry=b2u - MO Center= -7.5D-42, 5.7D-36, -2.1D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.646626 1 N py 19 0.646626 2 N py - 8 -0.620363 1 N py 22 -0.620363 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.760692D-01 Symmetry=b3u - MO Center= 3.1D-35, 9.2D-38, -3.0D-17, r^2= 1.8D+00 + Vector 12 Occ=0.000000D+00 E= 8.760692D-01 Symmetry=b3u + MO Center= 2.5D-18, -2.2D-32, 9.3D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646626 1 N px 18 0.646626 2 N px 7 -0.620363 1 N px 21 -0.620363 2 N px + Vector 13 Occ=0.000000D+00 E= 8.760692D-01 Symmetry=b2u + MO Center= 3.8D-32, 4.4D-21, 1.0D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646626 1 N py 19 0.646626 2 N py + 8 -0.620363 1 N py 22 -0.620363 2 N py + Vector 14 Occ=0.000000D+00 E= 9.906446D-01 Symmetry=ag - MO Center= -3.1D-35, 1.0D-35, -2.0D-16, r^2= 1.8D+00 + MO Center= -3.0D-18, 7.9D-20, -6.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.040043 1 N s 16 1.040043 2 N s 17 -0.935369 2 N s 3 -0.935369 1 N s - 1 0.427717 1 N s 15 0.427717 2 N s + 15 0.427717 2 N s 1 0.427717 1 N s 20 0.264089 2 N pz 6 -0.264089 1 N pz 9 0.180180 1 N pz 23 -0.180180 2 N pz Vector 15 Occ=0.000000D+00 E= 1.047930D+00 Symmetry=b3g - MO Center= -2.8D-37, 6.4D-20, -2.8D-17, r^2= 2.0D+00 + MO Center= 2.1D-41, -1.0D-20, 4.3D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.148592 1 N py 22 -1.148592 2 N py 19 0.731585 2 N py 5 -0.731585 1 N py Vector 16 Occ=0.000000D+00 E= 1.047930D+00 Symmetry=b2g - MO Center= 2.6D-20, 2.1D-37, -5.6D-17, r^2= 2.0D+00 + MO Center= -5.4D-21, -2.2D-36, 3.3D-20, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.148592 1 N px 21 -1.148592 2 N px - 18 0.731585 2 N px 4 -0.731585 1 N px + 7 -1.148592 1 N px 21 1.148592 2 N px + 18 -0.731585 2 N px 4 0.731585 1 N px Vector 17 Occ=0.000000D+00 E= 1.123389D+00 Symmetry=b1u - MO Center= -9.9D-18, -2.5D-17, -8.0D-16, r^2= 1.2D+00 + MO Center= 3.0D-19, -1.6D-17, -5.0D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.760601 1 N pz 20 0.760601 2 N pz + 20 0.760601 2 N pz 6 0.760601 1 N pz 17 -0.443940 2 N s 3 0.443940 1 N s - 9 -0.295451 1 N pz 23 -0.295451 2 N pz + 23 -0.295450 2 N pz 9 -0.295450 1 N pz 12 -0.226706 1 N d 0 26 0.226706 2 N d 0 16 0.200359 2 N s 2 -0.200359 1 N s @@ -12092,8 +12155,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 30.889839393117 0.000000000000 0.000000000000 - 0.000000000000 30.889839393117 0.000000000000 + 30.889837367575 0.000000000000 0.000000000000 + 0.000000000000 30.889837367575 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -12112,18 +12175,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 0.000000 0.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 2 2 0 0 -7.575129 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.575129 0.000000 0.000000 2 0 1 1 -0.000000 0.000000 0.000000 - 2 0 0 2 -8.676826 0.000000 15.441534 + 2 0 0 2 -8.676826 0.000000 15.441533 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values @@ -12140,17 +12203,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of operator matrices in core: 30 Half-transformed integrals produced - Pass: 1 Index range: 3 - 7 Time: 0.13 + Pass: 1 Index range: 3 - 7 Time: 0.19 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.951657105613897 - MP2 Corr. energy: -0.310502132350130 - Total MP2 energy: -109.262159237964006 + Reference energy: -108.951657113613119 + MP2 Corr. energy: -0.310502121126591 + Total MP2 energy: -109.262159234739719 **************************************************************************** - the segmented parallel ccsd program: 16 nodes + the segmented parallel ccsd program: 8 nodes **************************************************************************** @@ -12169,10 +12232,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ***** ccsd parameters ***** iprt = 0 - convi = 0.100E-06 + convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 13104388 + memory 183497988 Restarting from old vector in ./n2.t2 @@ -12181,33 +12244,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3123804114 -3.124D-01 3.907D-02 0.55 0.00 0.49 - 2 -0.3122965887 8.382D-05 2.408D-03 0.56 0.00 0.50 - 3 -0.3123564637 -5.988D-05 2.883D-03 0.56 0.00 0.49 - 4 -0.3123751860 -1.872D-05 7.279D-04 0.55 0.00 0.49 - 5 -0.3123752834 -9.742D-08 1.261D-04 0.56 0.00 0.50 - 6 -0.3123795937 -4.310D-06 2.615D-05 0.55 0.00 0.49 - 7 -0.3123798447 -2.510D-07 7.244D-06 0.56 0.00 0.50 - 8 -0.3123803428 -4.981D-07 2.148D-06 0.56 0.00 0.50 - 9 -0.3123804762 -1.334D-07 4.181D-07 0.56 0.00 0.50 - 10 -0.3123805480 -7.184D-08 1.566D-07 0.56 0.00 0.50 - 11 -0.3123805661 -1.812D-08 5.701D-08 0.56 0.00 0.50 + 1 -0.3173099942 -3.173D-01 9.314D-02 0.30 0.00 0.26 + 2 -0.3041109532 1.320D-02 2.733D-02 0.30 0.00 0.26 + 3 -0.3121499827 -8.039D-03 2.375D-02 0.31 0.00 0.27 + 4 -0.3120688437 8.114D-05 1.548D-03 0.30 0.00 0.26 + 5 -0.3123572167 -2.884D-04 5.346D-04 0.30 0.00 0.26 + 6 -0.3123741266 -1.691D-05 1.069D-04 0.31 0.00 0.26 + 7 -0.3123785965 -4.470D-06 9.116D-05 0.31 0.00 0.27 + 8 -0.3123799823 -1.386D-06 1.238D-05 0.31 0.00 0.27 + 9 -0.3123800935 -1.112D-07 1.661D-06 0.30 0.00 0.26 + 10 -0.3123805173 -4.238D-07 2.701D-06 0.30 0.00 0.26 + 11 -0.3123805137 3.667D-09 4.186D-07 0.30 0.00 0.26 + 12 -0.3123805537 -4.003D-08 2.063D-07 0.30 0.00 0.26 + 13 -0.3123805584 -4.692D-09 2.809D-08 0.30 0.00 0.26 + 14 -0.3123805618 -3.387D-09 1.566D-08 0.30 0.00 0.26 + 15 -0.3123805623 -5.818D-10 5.421D-09 0.30 0.00 0.26 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.951657105613897 - CCSD corr. energy: -0.312380566129520 - Total CCSD energy: -109.264037671743420 - memory 13104388 + Reference energy: -108.951657113613119 + CCSD corr. energy: -0.312380562343231 + Total CCSD energy: -109.264037675956359 + memory 183497988 *********triples calculation********* -nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 - memory available/node 13104260 +nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=******** + memory available/node ******** total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 @@ -12215,45 +12282,45 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 number of triples passes 1 commencing integral evaluation 1 - Time for integral evaluation pass 1 0.24 - Time for triples evaluation pass 1 0.29 + Time for integral evaluation pass 1 0.20 + Time for triples evaluation pass 1 0.06 - pseudo-e(mp4) -0.13030241304247E-01 - pseudo-e(mp5) 0.73093573029198E-03 - e(t) -0.12299305573955E-01 + pseudo-e(mp4) -0.13030240433065E-01 + pseudo-e(mp5) 0.73093561379885E-03 + e(t) -0.12299304819266E-01 -------------- CCSD(T) Energy -------------- - Reference energy: -108.951657105613897 + Reference energy: -108.951657113613119 - CCSD corr. energy: -0.312380566129520 - T(CCSD) corr. energy: -0.013030241304247 - Total CCSD+T(CCSD) energy: -109.277067913047654 + CCSD corr. energy: -0.312380562343231 + T(CCSD) corr. energy: -0.013030240433065 + Total CCSD+T(CCSD) energy: -109.277067916389425 - CCSD corr. energy: -0.312380566129520 - (T) corr. energy: -0.012299305573955 - Total CCSD(T) energy: -109.276336977317377 + CCSD corr. energy: -0.312380562343231 + (T) corr. energy: -0.012299304819266 + Total CCSD(T) energy: -109.276336980775635 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.06 0.06 0.06 0.06 0.00 - iterdrv 1 0.94 0.94 0.94 0.94 0.00 - pampt 11 0.15 0.14 0.14 0.15 0.00 - t2pm 11 0.03 0.03 0.04 0.04 0.00 - sxy 11 2.81 2.76 2.84 3.23 0.00 - t2eri 4212 0.42 0.36 0.42 0.43 0.00 - idx1 4212 0.42 0.36 0.42 0.43 0.00 - idx2 54 0.09 0.05 0.07 0.09 0.00 - idx34 11 0.00 0.00 0.00 0.00 0.00 - ht2pm 11 0.08 0.08 0.08 0.08 0.00 - itm 11 0.42 0.42 0.42 0.42 0.00 - pdiis 11 0.01 0.01 0.01 0.01 0.00 - triples 1 0.33 0.33 0.33 0.33 0.00 - trpdrv 1 0.11 0.11 0.12 0.14 0.00 - dovvv 210 0.02 0.02 0.02 0.02 0.00 - doooo 210 0.02 0.02 0.02 0.02 0.00 - tengy 175 0.02 0.02 0.02 0.02 0.00 - Total 5.93 5.90 5.95 6.18 0.00 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.19 0.19 0.19 0.19 0.00 + pampt 15 0.07 0.07 0.07 0.07 0.00 + t2pm 15 0.06 0.06 0.06 0.06 0.00 + sxy 15 3.64 3.57 3.62 3.65 0.00 + t2eri 9906 0.08 0.07 0.08 0.09 0.00 + idx1 9906 0.05 0.04 0.05 0.05 0.00 + idx2 127 0.13 0.13 0.14 0.17 0.00 + idx34 15 0.01 0.00 0.00 0.01 0.00 + ht2pm 15 0.04 0.04 0.04 0.04 0.00 + itm 15 0.44 0.44 0.44 0.44 0.00 + pdiis 15 0.01 0.00 0.00 0.01 0.00 + triples 1 0.27 0.27 0.27 0.27 0.00 + trpdrv 1 0.02 0.02 0.03 0.03 0.00 + dovvv 420 0.02 0.02 0.02 0.02 0.00 + doooo 420 0.01 0.01 0.01 0.01 0.00 + tengy 350 0.01 0.01 0.01 0.01 0.00 + Total 5.03 5.02 5.02 5.03 0.00 step 1 energy -109.27633698 NWChem SCF Module ----------------- @@ -12294,7 +12361,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 b3u 3 - Forming initial guess at 221.2s + Forming initial guess at 207.7s Loading old vectors from job with title : @@ -12314,11 +12381,11 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u - Starting SCF solution at 221.3s + Starting SCF solution at 207.8s @@ -12334,9 +12401,9 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/n2.aoints.00 + Integral file = /scratch/n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 52763 + Max. records in memory = 2 Max. records in file = 251200 No. of bits per label = 8 No. of bits per value = 64 @@ -12345,29 +12412,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9477133630 2.41D-02 1.15D-02 150.8 - 2 -108.9477567996 4.78D-04 2.07D-04 150.9 - 3 -108.9477568119 2.05D-07 8.57D-08 151.1 - 4 -108.9477568119 8.12D-10 3.60D-10 151.2 - movecs_lock 7 5 + 1 -108.9477133740 2.41D-02 1.15D-02 105.5 + 2 -108.9477568105 4.78D-04 2.07D-04 105.5 + 3 -108.9477568228 2.05D-07 8.57D-08 105.6 + 4 -108.9477568228 8.12D-10 3.60D-10 105.6 + movecs_lock 6 5 + movecs_lock 7 6 movecs_lock 5 7 - movecs_lock 9 8 - movecs_lock 8 9 movecs_lock 13 12 movecs_lock 12 13 - movecs_lock 16 15 - movecs_lock 15 16 + movecs_lock 22 21 + movecs_lock 21 22 Final RHF results ------------------ - Total SCF energy = -108.947756811889 - One-electron energy = -193.057063632559 - Two-electron energy = 61.090873179431 - Nuclear repulsion energy = 23.018433641239 + Total SCF energy = -108.947756822831 + One-electron energy = -193.057065094998 + Two-electron energy = 61.090873886261 + Nuclear repulsion energy = 23.018434385906 - Time for solution = 0.6s + Time for solution = 0.4s @@ -12383,7 +12449,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g + 11 ag 12 b3u 13 b2u 14 ag 15 b3g 16 b2g 17 b1u Final eigenvalues @@ -12412,13 +12478,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569260D+01 Symmetry=b1u - MO Center= 1.8D-23, 4.4D-23, -4.1D-17, r^2= 3.4D-01 + MO Center= -5.5D-23, -1.8D-23, 8.4D-17, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.708236 1 N s 15 -0.708236 2 N s + 15 0.708236 2 N s 1 -0.708236 1 N s Vector 3 Occ=2.000000D+00 E=-1.450120D+00 Symmetry=ag - MO Center= 2.0D-38, -4.7D-39, 2.1D-17, r^2= 4.6D-01 + MO Center= -2.8D-22, -1.9D-20, 7.0D-18, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334562 1 N s 16 0.334562 2 N s @@ -12426,82 +12492,82 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 0.201502 2 N s 3 0.201502 1 N s Vector 4 Occ=2.000000D+00 E=-7.833547D-01 Symmetry=b1u - MO Center= 2.8D-21, 7.0D-21, -5.6D-18, r^2= 1.3D+00 + MO Center= 4.7D-21, 1.3D-20, 2.7D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422866 1 N s 17 -0.422866 2 N s 16 -0.331838 2 N s 2 0.331838 1 N s - 6 -0.210239 1 N pz 20 -0.210239 2 N pz + 20 -0.210239 2 N pz 6 -0.210239 1 N pz Vector 5 Occ=2.000000D+00 E=-5.962308D-01 Symmetry=b3u - MO Center= -3.3D-36, -6.1D-43, 2.5D-17, r^2= 9.3D-01 + MO Center= 5.7D-21, -4.0D-32, 1.6D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.424283 1 N px 18 0.424283 2 N px 7 0.263220 1 N px 21 0.263220 2 N px Vector 6 Occ=2.000000D+00 E=-5.962308D-01 Symmetry=b2u - MO Center= -6.5D-42, 9.9D-39, 1.6D-17, r^2= 9.3D-01 + MO Center= -6.7D-31, 1.6D-18, 1.3D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.424283 1 N py 19 0.424283 2 N py 8 0.263220 1 N py 22 0.263220 2 N py Vector 7 Occ=2.000000D+00 E=-6.236404D-01 Symmetry=ag - MO Center= 3.2D-36, 2.0D-39, 3.1D-17, r^2= 1.3D+00 + MO Center= 1.7D-21, -1.0D-18, 9.4D-18, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.454946 1 N pz 20 -0.454946 2 N pz - 17 -0.324324 2 N s 3 -0.324324 1 N s - 9 0.216713 1 N pz 23 -0.216713 2 N pz + 3 -0.324324 1 N s 17 -0.324324 2 N s + 23 -0.216713 2 N pz 9 0.216713 1 N pz Vector 8 Occ=0.000000D+00 E= 1.606421D-01 Symmetry=b3g - MO Center= -2.7D-37, 3.9D-21, 2.6D-17, r^2= 1.4D+00 + MO Center= 1.4D-32, 2.1D-19, 5.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.653556 1 N py 22 -0.653556 2 N py - 19 -0.431089 2 N py 5 0.431089 1 N py + 8 -0.653556 1 N py 22 0.653556 2 N py + 19 0.431089 2 N py 5 -0.431089 1 N py Vector 9 Occ=0.000000D+00 E= 1.606421D-01 Symmetry=b2g - MO Center= 2.9D-21, 3.7D-37, -2.6D-17, r^2= 1.4D+00 + MO Center= 5.1D-19, 1.5D-32, 2.1D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.653556 1 N px 21 -0.653556 2 N px - 18 -0.431089 2 N px 4 0.431089 1 N px + 7 -0.653556 1 N px 21 0.653556 2 N px + 18 0.431089 2 N px 4 -0.431089 1 N px Vector 10 Occ=0.000000D+00 E= 5.845271D-01 Symmetry=b1u - MO Center= -1.7D-26, -2.5D-27, 2.3D-16, r^2= 3.1D+00 + MO Center= -3.4D-21, -1.1D-20, -2.7D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.596883 1 N s 17 -3.596883 2 N s 9 2.496171 1 N pz 23 2.496171 2 N pz - 2 0.172500 1 N s 16 -0.172500 2 N s + 16 -0.172500 2 N s 2 0.172500 1 N s Vector 11 Occ=0.000000D+00 E= 8.309057D-01 Symmetry=ag - MO Center= -8.6D-37, -8.7D-36, 1.0D-15, r^2= 2.2D+00 + MO Center= -2.0D-22, -6.4D-19, 3.1D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.926495 2 N pz 9 -0.926495 1 N pz 6 0.473635 1 N pz 20 -0.473635 2 N pz - 2 0.290422 1 N s 16 0.290422 2 N s - 1 0.152386 1 N s 15 0.152386 2 N s + 16 0.290422 2 N s 2 0.290422 1 N s + 15 0.152386 2 N s 1 0.152386 1 N s - Vector 12 Occ=0.000000D+00 E= 8.800680D-01 Symmetry=b2u - MO Center= 4.0D-37, 1.8D-35, -9.1D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.651230 1 N py 19 0.651230 2 N py - 8 -0.620866 1 N py 22 -0.620866 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.800680D-01 Symmetry=b3u - MO Center= 1.3D-37, -4.2D-41, 3.2D-17, r^2= 1.8D+00 + Vector 12 Occ=0.000000D+00 E= 8.800680D-01 Symmetry=b3u + MO Center= 2.5D-18, 5.8D-32, 1.8D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.651230 1 N px 18 0.651230 2 N px 7 -0.620866 1 N px 21 -0.620866 2 N px + Vector 13 Occ=0.000000D+00 E= 8.800680D-01 Symmetry=b2u + MO Center= -5.7D-31, -2.8D-21, 2.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.651230 1 N py 19 0.651230 2 N py + 8 -0.620866 1 N py 22 -0.620866 2 N py + Vector 14 Occ=0.000000D+00 E= 9.890236D-01 Symmetry=ag - MO Center= 2.6D-35, 2.7D-36, -3.0D-16, r^2= 1.8D+00 + MO Center= -3.0D-18, 7.3D-20, -9.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.041965 1 N s 16 1.041965 2 N s @@ -12511,26 +12577,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.177917 1 N pz 23 -0.177917 2 N pz Vector 15 Occ=0.000000D+00 E= 1.044715D+00 Symmetry=b3g - MO Center= -5.3D-43, -3.2D-23, 1.4D-16, r^2= 2.0D+00 + MO Center= 1.7D-40, 9.7D-21, -8.3D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.139344 1 N py 22 -1.139344 2 N py - 19 0.730376 2 N py 5 -0.730376 1 N py + 8 -1.139344 1 N py 22 1.139344 2 N py + 19 -0.730376 2 N py 5 0.730376 1 N py Vector 16 Occ=0.000000D+00 E= 1.044715D+00 Symmetry=b2g - MO Center= -2.5D-20, -2.3D-37, 3.0D-17, r^2= 2.0D+00 + MO Center= 9.2D-21, 1.2D-36, 3.0D-20, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.139344 1 N px 21 -1.139344 2 N px - 18 0.730376 2 N px 4 -0.730376 1 N px + 7 -1.139344 1 N px 21 1.139344 2 N px + 18 -0.730376 2 N px 4 0.730376 1 N px Vector 17 Occ=0.000000D+00 E= 1.101271D+00 Symmetry=b1u - MO Center= -9.9D-18, -2.5D-17, -1.1D-15, r^2= 1.2D+00 + MO Center= 1.1D-18, -1.5D-17, -2.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.764895 1 N pz 20 0.764895 2 N pz 9 -0.406615 1 N pz 23 -0.406615 2 N pz - 17 -0.242801 2 N s 3 0.242801 1 N s + 3 0.242801 1 N s 17 -0.242801 2 N s 12 -0.222234 1 N d 0 26 0.222234 2 N d 0 16 0.175487 2 N s 2 -0.175487 1 N s @@ -12541,8 +12607,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 31.727356562361 0.000000000000 0.000000000000 - 0.000000000000 31.727356562361 0.000000000000 + 31.727354509544 0.000000000000 0.000000000000 + 0.000000000000 31.727354509544 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -12565,14 +12631,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 0 0 1 -0.000000 0.000000 -0.000000 2 2 0 0 -7.613054 0.000000 0.000000 - 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.000000 0.000000 0.000000 2 0 2 0 -7.613054 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.686585 0.000000 15.860200 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -8.686585 0.000000 15.860199 - Parallel integral file used 16 records with 0 large values + Parallel integral file used 8 records with 0 large values @@ -12589,17 +12655,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of operator matrices in core: 30 Half-transformed integrals produced - Pass: 1 Index range: 3 - 7 Time: 0.13 + Pass: 1 Index range: 3 - 7 Time: 0.19 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.947756811889107 - MP2 Corr. energy: -0.315168591895769 - Total MP2 energy: -109.262925403784883 + Reference energy: -108.947756822830864 + MP2 Corr. energy: -0.315168580394010 + Total MP2 energy: -109.262925403224887 **************************************************************************** - the segmented parallel ccsd program: 16 nodes + the segmented parallel ccsd program: 8 nodes **************************************************************************** @@ -12618,10 +12684,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ***** ccsd parameters ***** iprt = 0 - convi = 0.100E-06 + convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 13104388 + memory 183497988 Restarting from old vector in ./n2.t2 @@ -12630,31 +12696,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3157891795 -3.158D-01 8.328D-03 0.56 0.00 0.50 - 2 -0.3156761794 1.130D-04 5.329D-04 0.55 0.00 0.49 - 3 -0.3157740996 -9.792D-05 4.439D-04 0.56 0.00 0.50 - 4 -0.3157780295 -3.930D-06 7.249D-05 0.56 0.00 0.50 - 5 -0.3157889062 -1.088D-05 5.513D-06 0.56 0.00 0.50 - 6 -0.3157897131 -8.068D-07 3.042D-06 0.55 0.00 0.49 - 7 -0.3157899134 -2.004D-07 5.505D-07 0.55 0.00 0.49 - 8 -0.3157899442 -3.078D-08 1.306D-07 0.57 0.00 0.50 - 9 -0.3157899565 -1.226D-08 9.135D-08 0.56 0.00 0.49 + 1 -0.3164367169 -3.164D-01 4.578D-02 0.30 0.00 0.26 + 2 -0.3142089625 2.228D-03 1.077D-02 0.30 0.00 0.26 + 3 -0.3158200586 -1.611D-03 2.287D-03 0.31 0.00 0.26 + 4 -0.3156607151 1.593D-04 1.411D-03 0.31 0.00 0.27 + 5 -0.3157785776 -1.179D-04 1.455D-04 0.31 0.00 0.26 + 6 -0.3157841547 -5.577D-06 4.460D-05 0.30 0.00 0.26 + 7 -0.3157881660 -4.011D-06 1.589D-05 0.31 0.00 0.27 + 8 -0.3157896432 -1.477D-06 4.895D-06 0.31 0.00 0.27 + 9 -0.3157899167 -2.735D-07 1.822D-06 0.30 0.00 0.26 + 10 -0.3157899456 -2.887D-08 3.154D-07 0.30 0.00 0.26 + 11 -0.3157899480 -2.405D-09 4.787D-08 0.30 0.00 0.26 + 12 -0.3157899504 -2.434D-09 8.189D-09 0.31 0.00 0.27 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.947756811889107 - CCSD corr. energy: -0.315789956460817 - Total CCSD energy: -109.263546768349929 - memory 13104388 + Reference energy: -108.947756822830864 + CCSD corr. energy: -0.315789950434289 + Total CCSD energy: -109.263546773265151 + memory 183497988 *********triples calculation********* -nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 - memory available/node 13104260 +nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=******** + memory available/node ******** total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 @@ -12662,45 +12731,45 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 number of triples passes 1 commencing integral evaluation 1 - Time for integral evaluation pass 1 0.23 - Time for triples evaluation pass 1 0.30 + Time for integral evaluation pass 1 0.21 + Time for triples evaluation pass 1 0.06 - pseudo-e(mp4) -0.13588995611220E-01 - pseudo-e(mp5) 0.79838381254624E-03 - e(t) -0.12790611798674E-01 + pseudo-e(mp4) -0.13588994985646E-01 + pseudo-e(mp5) 0.79838360226933E-03 + e(t) -0.12790611383377E-01 -------------- CCSD(T) Energy -------------- - Reference energy: -108.947756811889107 + Reference energy: -108.947756822830864 - CCSD corr. energy: -0.315789956460817 - T(CCSD) corr. energy: -0.013588995611220 - Total CCSD+T(CCSD) energy: -109.277135763961140 + CCSD corr. energy: -0.315789950434289 + T(CCSD) corr. energy: -0.013588994985646 + Total CCSD+T(CCSD) energy: -109.277135768250822 - CCSD corr. energy: -0.315789956460817 - (T) corr. energy: -0.012790611798674 - Total CCSD(T) energy: -109.276337380148614 + CCSD corr. energy: -0.315789950434289 + (T) corr. energy: -0.012790611383377 + Total CCSD(T) energy: -109.276337384648547 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.05 0.05 0.05 0.06 0.00 - iterdrv 1 0.79 0.79 0.80 0.80 0.00 - pampt 9 0.12 0.12 0.12 0.12 0.00 - t2pm 9 0.03 0.03 0.03 0.03 0.00 - sxy 9 2.29 2.24 2.31 2.57 0.00 - t2eri 3432 0.35 0.31 0.35 0.35 0.00 - idx1 3432 0.35 0.31 0.34 0.35 0.00 - idx2 44 0.07 0.04 0.06 0.07 0.00 - idx34 9 0.00 0.00 0.00 0.00 0.00 - ht2pm 9 0.06 0.06 0.06 0.06 0.00 - itm 9 0.34 0.34 0.34 0.34 0.00 - pdiis 9 0.01 0.00 0.00 0.01 0.00 - triples 1 0.33 0.33 0.33 0.33 0.00 - trpdrv 1 0.12 0.12 0.13 0.14 0.00 - dovvv 210 0.02 0.02 0.02 0.02 0.00 - doooo 210 0.02 0.02 0.02 0.02 0.00 - tengy 175 0.02 0.02 0.02 0.02 0.00 - Total 4.98 4.95 4.99 5.14 0.00 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.15 0.15 0.15 0.15 0.00 + pampt 12 0.06 0.06 0.06 0.06 0.00 + t2pm 12 0.04 0.04 0.04 0.04 0.00 + sxy 12 2.90 2.88 2.90 2.92 0.00 + t2eri 8424 0.06 0.05 0.06 0.07 0.00 + idx1 8424 0.04 0.04 0.04 0.04 0.00 + idx2 108 0.11 0.10 0.11 0.13 0.00 + idx34 12 0.00 0.00 0.00 0.00 0.00 + ht2pm 12 0.04 0.04 0.04 0.04 0.00 + itm 12 0.35 0.35 0.35 0.35 0.00 + pdiis 12 0.00 0.00 0.00 0.00 0.00 + triples 1 0.29 0.29 0.29 0.29 0.00 + trpdrv 1 0.02 0.02 0.03 0.03 0.00 + dovvv 420 0.02 0.02 0.02 0.02 0.00 + doooo 420 0.01 0.01 0.01 0.01 0.00 + tengy 350 0.01 0.01 0.01 0.01 0.00 + Total 4.11 4.11 4.11 4.12 0.00 step -1 energy -109.27633738 gradient 0.000020 @@ -12720,7 +12789,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -109.27648209 -5.6D-08 0.00001 0.00001 0.00012 0.00021 229.7 +@ 2 -109.27648209 -5.5D-08 0.00001 0.00001 0.00012 0.00021 215.3 ok ok ok ok @@ -12742,7 +12811,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -109.27648209 -5.6D-08 0.00001 0.00001 0.00012 0.00021 229.7 +@ 2 -109.27648209 -5.5D-08 0.00001 0.00001 0.00012 0.00021 215.3 ok ok ok ok @@ -12765,8 +12834,8 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 n 7.0000 0.00000000 0.00000000 -0.55949555 - 2 n 7.0000 0.00000000 0.00000000 0.55949555 + 1 n 7.0000 0.00000000 0.00000000 -0.55949553 + 2 n 7.0000 0.00000000 0.00000000 0.55949553 Atomic Mass ----------- @@ -12774,13 +12843,13 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 n 14.003070 - Effective nuclear repulsion energy (a.u.) 23.1723785390 + Effective nuclear repulsion energy (a.u.) 23.1723792937 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- @@ -12822,7 +12891,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 - Task times cpu: 64.7s wall: 94.1s + Task times cpu: 45.9s wall: 89.0s NWChem Input Module @@ -12839,11 +12908,11 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 337672; memavail=13104260 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1.02e+04 1.02e+04 1.68e+05 5.39e+04 6.95e+04 4 0 0 -number of processes/call 1.53e+00 1.93e+00 1.94e+00 7.00e+00 0.00e+00 -bytes total: 4.06e+08 6.52e+07 1.45e+08 2.24e+02 0.00e+00 0.00e+00 -bytes remote: 2.62e+08 1.85e+07 1.00e+08 1.92e+02 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 201696 bytes +calls: 1.11e+04 1.11e+04 3.53e+05 1.14e+05 1.17e+05 4 0 0 +number of processes/call 1.22e+00 1.46e+00 1.45e+00 7.00e+00 0.00e+00 +bytes total: 7.46e+08 1.38e+08 2.43e+08 2.24e+02 0.00e+00 0.00e+00 +bytes remote: 4.51e+08 4.68e+07 1.50e+08 1.92e+02 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 341344 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -12855,7 +12924,7 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 26 36 current total bytes 0 0 - maximum total bytes 1063760 29508536 + maximum total bytes 1063776 29508520 maximum total K-bytes 1064 29509 maximum total M-bytes 2 30 @@ -12898,4 +12967,6 @@ MA usage statistics: - Total times cpu: 156.9s wall: 233.7s + Total times cpu: 109.5s wall: 215.4s +prun: initialise resource 48759 +prun: resource 48759 starting 8 processes on 8 cpus default memlimit no timelimit