argument 1 = n2_ccsd.nw ============================== echo of input deck ============================== echo start n2 # Optimize the structure of N2 at MP2, CCSD and CCSD(T) # Note that there are not (yet) analytic derivatives for # CCSD or CCSD(T) so this proceeds by finite difference # of the energy. geometry symmetry d2h n 0 0 -0.5 n 0 0 0.5 end #print low basis spherical n library cc-pvdz end scf lock end mp2 freeze core atomic tight end ccsd freeze core atomic thresh 1e-8 end driver clear end set tolguess 1e-8 task mp2 optimize task ccsd optimize task ccsd(t) optimize ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.5 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2014 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = moser program = /home/edo/nwchem-6.5/bin/LINUX64/nwchem date = Thu Sep 4 11:01:32 2014 compiled = Thu_Aug_28_21:54:58_2014 source = /home/edo/nwchem-6.5 nwchem branch = 6.5 nwchem revision = 26025 ga revision = 10501 input = n2_ccsd.nw prefix = n2. data base = ./n2.db status = startup nproc = 2 time left = -1s Memory information ------------------ heap = 13107200 doubles = 100.0 Mbytes stack = 13107197 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) total = 52428797 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = . 0 scratch = . NWChem Input Module ------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Turning off AUTOSYM since SYMMETRY directive was detected! ------ auto-z ------ 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 -0.50000000 2 n 7.0000 0.00000000 0.00000000 0.50000000 Atomic Mass ----------- n 14.003070 Effective nuclear repulsion energy (a.u.) 25.9296852010 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 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.00000 XYZ format geometry ------------------- 2 geometry n 0.00000000 0.00000000 -0.50000000 n 0.00000000 0.00000000 0.50000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 n | 1 n | 1.88973 | 1.00000 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== library name resolved from: environment library file name is: Basis "ao basis" -> "" (spherical) ----- n (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 9.04600000E+03 0.000700 1 S 1.35700000E+03 0.005389 1 S 3.09300000E+02 0.027406 1 S 8.77300000E+01 0.103207 1 S 2.85600000E+01 0.278723 1 S 1.02100000E+01 0.448540 1 S 3.83800000E+00 0.278238 1 S 7.46600000E-01 0.015440 2 S 9.04600000E+03 -0.000153 2 S 1.35700000E+03 -0.001208 2 S 3.09300000E+02 -0.005992 2 S 8.77300000E+01 -0.024544 2 S 2.85600000E+01 -0.067459 2 S 1.02100000E+01 -0.158078 2 S 3.83800000E+00 -0.121831 2 S 7.46600000E-01 0.549003 3 S 2.24800000E-01 1.000000 4 P 1.35500000E+01 0.039919 4 P 2.91700000E+00 0.217169 4 P 7.97300000E-01 0.510319 5 P 2.18500000E-01 1.000000 6 D 8.17000000E-01 1.000000 Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- n cc-pvdz 6 14 3s2p1d Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 1.0D-07 maximum number of steps (nptopt) = 20 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = autoz ------------------- Energy Minimization ------------------- Names of Z-matrix variables 1 Variables with the same non-blank name are constrained to be equal Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- 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 -0.50000000 2 n 7.0000 0.00000000 0.00000000 0.50000000 Atomic Mass ----------- n 14.003070 Effective nuclear repulsion energy (a.u.) 25.9296852010 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 = atomic 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 0.2s Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -108.60004629 Non-variational initial energy ------------------------------ Total energy = -109.464454 1-e energy = -198.056589 2-e energy = 62.662450 HOMO = -0.442418 LUMO = 0.075286 Symmetry analysis of molecular orbitals - initial ------------------------------------------------- !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 0.3s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9144 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 -108.9211771629 3.69D-01 1.95D-01 0.2 2 -108.9293941830 7.99D-02 4.42D-02 0.2 3 -108.9298381866 1.48D-03 9.41D-04 0.2 4 -108.9298383335 4.85D-07 2.34D-07 0.2 5 -108.9298383335 2.40D-10 9.66D-11 0.3 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 Final RHF results ------------------ Total SCF energy = -108.929838333501 One-electron energy = -198.656113564090 Two-electron energy = 63.796590029604 Nuclear repulsion energy = 25.929685200985 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Final eigenvalues ----------------- 1 1 -15.6559 2 -15.6494 3 -1.5441 4 -0.7411 5 -0.6537 6 -0.6537 7 -0.6336 8 0.2307 9 0.2307 10 0.6167 11 0.7857 12 0.8408 13 0.8408 14 1.0062 15 1.0774 16 1.0774 17 1.2982 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.564938D+01 Symmetry=b1u MO Center= -2.2D-21, 1.9D-21, 1.5D-17, 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 Vector 3 Occ=2.000000D+00 E=-1.544114D+00 Symmetry=ag MO Center= 1.4D-33, 3.7D-33, 5.7D-17, 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 6 0.240637 1 N pz 20 -0.240637 2 N pz 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= -1.4D-17, 1.6D-16, 4.7D-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 2 0.311639 1 N s 16 -0.311639 2 N s 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= -1.7D-18, -9.0D-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= -4.3D-32, -3.7D-18, -3.6D-17, 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= -2.3D-17, -3.7D-17, -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 3 -0.348192 1 N s 17 -0.348192 2 N s 9 0.202258 1 N pz 23 -0.202258 2 N pz Vector 8 Occ=0.000000D+00 E= 2.306659D-01 Symmetry=b2g MO Center= -6.6D-18, -3.6D-34, 8.4D-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 4 0.412958 1 N px 18 -0.412958 2 N px Vector 9 Occ=0.000000D+00 E= 2.306659D-01 Symmetry=b3g MO Center= -4.1D-33, -7.5D-17, -1.5D-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 Vector 10 Occ=0.000000D+00 E= 6.167017D-01 Symmetry=b1u MO Center= -3.3D-32, -1.2D-19, 9.1D-16, 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 9 3.092055 1 N pz 23 3.092055 2 N pz 2 0.160685 1 N s 16 -0.160685 2 N s Vector 11 Occ=0.000000D+00 E= 7.857106D-01 Symmetry=ag MO Center= 2.0D-18, 4.6D-18, -1.1D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.027816 1 N pz 23 -1.027816 2 N pz 6 -0.419558 1 N pz 20 0.419558 2 N pz 2 -0.317411 1 N s 16 -0.317411 2 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=b3u MO Center= 2.8D-17, -7.0D-34, -9.0D-17, 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 4 0.609249 1 N px 18 0.609249 2 N px Vector 13 Occ=0.000000D+00 E= 8.407834D-01 Symmetry=b2u MO Center= -1.3D-34, 3.6D-17, -3.5D-18, 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 5 0.609249 1 N py 19 0.609249 2 N py Vector 14 Occ=0.000000D+00 E= 1.006155D+00 Symmetry=ag MO Center= -3.1D-17, -6.7D-17, 1.5D-15, 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 1 0.425187 1 N s 15 0.425187 2 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 Vector 15 Occ=0.000000D+00 E= 1.077426D+00 Symmetry=b2g MO Center= -1.9D-18, 5.1D-36, 3.6D-17, 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 4 -0.738307 1 N px 18 0.738307 2 N px Vector 16 Occ=0.000000D+00 E= 1.077426D+00 Symmetry=b3g MO Center= 2.8D-36, 4.7D-18, 1.0D-16, 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 Vector 17 Occ=0.000000D+00 E= 1.298243D+00 Symmetry=b1u MO Center= 3.1D-19, 8.0D-19, -2.1D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.692041 1 N s 17 -2.692041 2 N s 9 0.753423 1 N pz 23 0.753423 2 N pz 6 0.696379 1 N pz 20 0.696379 2 N pz 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 -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 25.002931767121 0.000000000000 0.000000000000 0.000000000000 25.002931767121 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 0.83 0.87 2.24 0.97 0.07 2 N 7 7.00 2.00 0.83 0.87 2.24 0.97 0.07 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 -7.268248 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 0 2 -8.569065 0.000000 12.498725 Parallel integral file used 2 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= 2.62D+07 global mem= 2.62D+07 local disk= 6.31D+08 1 passes of 5: 1920029 5793 34974. Semi-direct pass number 1 of 1 for RHF alpha+beta at 0.7s Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s Done moints_semi at 0.9s Done maket at 0.9s Done pijab at 0.9s Done wijab at 0.9s Done lai at 0.9s Done nonsep at 1.2s Done multipass loop at 1.2s ------------------------------------------- SCF energy -108.929838333501 Correlation energy -0.279001151892 Singlet pairs -0.168636466510 Triplet pairs -0.110364685382 Total MP2 energy -109.208839485393 ------------------------------------------- --------------------------------------------------- Spin Component Scaled (SCS) MP2 Same spin pairs -0.073576456921 Same spin scaling factor 0.333333333333 Opposite spin pairs -0.205424694971 Opposite spin scaling fact. 1.200000000000 SCS-MP2 correlation energy -0.271035119605 Total SCS-MP2 energy -109.200873453106 --------------------------------------------------- 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 = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9144 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 SCF residual: 2.404585583001321E-010 ----- linear solve (tol: 1.0E-06 prod-acc: 8.6E-14) ----- iter nbas rnorm rnorm-scal ratio time ---- ---- ----------- ----------- --------- ------- 1 1 1.7870E-02 1.7116E-01 0.0000 1.1 2 2 3.1538E-03 3.0208E-02 0.1765 1.1 3 3 5.4853E-04 5.2539E-03 0.1739 1.1 4 4 6.6079E-05 6.3291E-04 0.1205 1.1 5 5 5.8602E-06 5.6129E-05 0.0887 1.1 6 6 2.9480E-07 2.8236E-06 0.0503 1.1 7 7 2.1034E-08 2.0146E-07 0.0714 1.1 CPHF converged to 2.0D-07 in 7 iters Parallel integral file used 2 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 1.9884 4 1.9731 5 1.9722 6 1.9466 7 1.9466 8 0.0475 9 0.0475 10 0.0162 11 0.0105 12 0.0074 13 0.0068 14 0.0068 15 0.0063 16 0.0050 17 0.0050 18 0.0026 19 0.0026 20 0.0016 21 0.0016 22 0.0013 23 0.0013 24 0.0012 25 0.0006 26 0.0004 27 0.0004 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 -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 | 0.14 | ---------------------------------------- | WALL | 0.03 | 0.16 | ---------------------------------------- ----------------------- Performance information ----------------------- Timer overhead = 0.00D+00 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum mp2: moin 1 1 1 0.15 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 mp2: make 1 1 1 1.40E-2 1.60E-2 1.80E-2 1.82E-2 1.82E-2 1.82E-2 1.82E-2 0.0 0.0 0.0 mp2: pija 1 1 1 0.0 5.00E-4 1.00E-3 4.04E-4 4.62E-4 5.21E-4 5.21E-4 0.0 0.0 0.0 mp2: wija 1 1 1 0.0 0.0 0.0 5.04E-4 5.07E-4 5.10E-4 5.10E-4 0.0 0.0 0.0 mp2: lai 1 1 1 2.00E-3 2.00E-3 2.00E-3 1.88E-3 1.95E-3 2.03E-3 2.03E-3 0.0 0.0 0.0 mp2: back 1 1 1 2.00E-2 2.05E-2 2.10E-2 2.15E-2 2.15E-2 2.15E-2 2.15E-2 0.0 0.0 0.0 mp2: nons 1 1 1 0.19 0.20 0.21 0.22 0.23 0.24 0.24 0.0 0.0 0.0 mp2: laif 1 1 1 7.00E-2 7.30E-2 7.60E-2 7.61E-2 7.61E-2 7.61E-2 7.61E-2 0.0 0.0 0.0 mp2: cphf 1 1 1 0.12 0.12 0.12 0.15 0.15 0.15 0.15 0.0 0.0 0.0 mp2: wijf 1 1 1 7.30E-2 7.40E-2 7.50E-2 7.51E-2 7.51E-2 7.51E-2 7.51E-2 0.0 0.0 0.0 mp2: sep 1 1 1 0.16 0.17 0.18 0.21 0.21 0.21 0.21 0.0 0.0 0.0 mp2: tota 1 1 1 0.93 0.94 0.95 1.1 1.1 1.1 1.1 0.0 0.0 0.0 The average no. of pstat calls per process was 1.20D+01 with a timing overhead of 0.00D+00s @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -109.20883949 0.0D+00 0.52176 0.52176 0.00000 0.00000 1.7 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 1.00000 -0.52176 Restricting large step in mode 1 eval= 7.8D-01 step= 6.7D-01 new= 3.0D-01 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 1.8s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 1.8s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9144 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 -108.9142770537 5.30D-01 2.64D-01 1.5 2 -108.9342697556 1.33D-01 8.35D-02 1.5 3 -108.9355981308 2.84D-03 1.27D-03 1.5 4 -108.9355986545 3.08D-06 1.39D-06 1.5 5 -108.9355986545 1.37D-10 7.95D-11 1.6 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 20 19 movecs_lock 19 20 Final RHF results ------------------ Total SCF energy = -108.935598654498 One-electron energy = -191.792687464682 Two-electron energy = 60.479859761643 Nuclear repulsion energy = 22.377229048542 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Final eigenvalues ----------------- 1 1 -15.7054 2 -15.7030 3 -1.4270 4 -0.7935 5 -0.5836 6 -0.5836 7 -0.6205 8 0.1445 9 0.1445 10 0.5707 11 0.8433 12 0.8881 13 0.8881 14 0.9859 15 1.0383 16 1.0383 17 1.0564 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.570298D+01 Symmetry=b1u MO Center= -1.0D-36, 5.8D-36, 2.0D-16, 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 Vector 3 Occ=2.000000D+00 E=-1.426979D+00 Symmetry=ag MO Center= -3.6D-19, -6.2D-20, -1.7D-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 3 0.210034 1 N s 17 0.210034 2 N s 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= 5.2D-18, 4.9D-17, 5.1D-16, 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 2 0.336582 1 N s 16 -0.336582 2 N s 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= -5.7D-19, -1.9D-30, -5.9D-17, 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= -6.4D-31, -2.7D-18, -1.2D-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= -2.0D-17, -3.6D-17, -1.1D-15, 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 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=b2g MO Center= -3.0D-17, -4.1D-33, -8.3D-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 4 0.434364 1 N px 18 -0.434364 2 N px Vector 9 Occ=0.000000D+00 E= 1.444757D-01 Symmetry=b3g MO Center= 2.6D-33, 5.0D-17, -1.7D-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 Vector 10 Occ=0.000000D+00 E= 5.706616D-01 Symmetry=b1u MO Center= -9.4D-20, 2.0D-19, 2.0D-15, 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 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= 1.1D-18, 5.6D-18, -1.8D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.906997 1 N pz 23 -0.906997 2 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=b3u MO Center= 2.8D-17, 1.1D-30, -2.1D-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= -1.4D-31, 2.2D-17, -2.8D-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 14 Occ=0.000000D+00 E= 9.859315D-01 Symmetry=ag MO Center= -2.8D-17, -3.9D-17, -2.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.047056 1 N s 16 1.047056 2 N s 3 -0.941451 1 N s 17 -0.941451 2 N s 1 0.430693 1 N s 15 0.430693 2 N s 6 -0.243478 1 N pz 20 0.243478 2 N pz 9 0.169532 1 N pz 23 -0.169532 2 N pz Vector 15 Occ=0.000000D+00 E= 1.038303D+00 Symmetry=b2g MO Center= -5.0D-19, 2.0D-33, 7.9D-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 4 -0.727715 1 N px 18 0.727715 2 N px Vector 16 Occ=0.000000D+00 E= 1.038303D+00 Symmetry=b3g MO Center= 9.8D-35, 1.5D-17, 1.1D-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 5 -0.727715 1 N py 19 0.727715 2 N py Vector 17 Occ=0.000000D+00 E= 1.056449D+00 Symmetry=b1u MO Center= 4.2D-18, -2.2D-17, 1.7D-15, 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 9 -0.624628 1 N pz 23 -0.624628 2 N pz 12 -0.211639 1 N d 0 26 0.211639 2 N d 0 center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 33.571659506793 0.000000000000 0.000000000000 0.000000000000 33.571659506793 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 0.87 0.90 2.06 1.11 0.06 2 N 7 7.00 2.00 0.87 0.90 2.06 1.11 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 -7.692324 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 0 2 0 -7.692324 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 2 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= 2.62D+07 global mem= 2.62D+07 local disk= 6.31D+08 1 passes of 5: 339849 3477 23193. Semi-direct pass number 1 of 1 for RHF alpha+beta at 2.2s Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s Done moints_semi at 2.4s Done maket at 2.4s Done multipass loop at 2.4s ------------------------------------------- SCF energy -108.935598654498 Correlation energy -0.325632304229 Singlet pairs -0.194062152002 Triplet pairs -0.131570152227 Total MP2 energy -109.261230958726 ------------------------------------------- --------------------------------------------------- Spin Component Scaled (SCS) MP2 Same spin pairs -0.087713434818 Same spin scaling factor 0.333333333333 Opposite spin pairs -0.237918869411 Opposite spin scaling fact. 1.200000000000 SCS-MP2 correlation energy -0.314740454899 Total SCS-MP2 energy -109.250339109396 --------------------------------------------------- ----------------------- Performance information ----------------------- Timer overhead = 0.00D+00 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum mp2: moin 1 1 1 0.15 0.15 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 mp2: make 1 1 1 1.70E-2 1.75E-2 1.80E-2 1.77E-2 1.77E-2 1.77E-2 1.77E-2 0.0 0.0 0.0 mp2: tota 1 1 1 0.21 0.21 0.22 0.23 0.23 0.23 0.23 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 with a timing overhead of 0.00D+00s Line search: step= 1.00 grad=-1.6D-01 hess= 1.0D-01 energy= -109.261231 mode=downhill new step= 0.75 predicted energy= -109.267659 -------- Step 1 -------- 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 -0.55965535 2 n 7.0000 0.00000000 0.00000000 0.55965535 Atomic Mass ----------- n 14.003070 Effective nuclear repulsion energy (a.u.) 23.1657618323 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 2.4s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 2.4s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9144 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 -108.9486050573 1.25D-01 5.89D-02 2.1 2 -108.9497738543 2.63D-03 9.71D-04 2.1 3 -108.9497743100 1.42D-06 7.06D-07 2.1 4 -108.9497743100 5.52D-10 2.57D-10 2.2 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 = -108.949774310015 One-electron energy = -193.346120018834 Two-electron energy = 61.230583876540 Nuclear repulsion energy = 23.165761832279 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 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= 4.6D-22, -7.4D-22, -2.1D-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= -2.6D-19, 7.9D-20, -6.5D-18, 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 3 0.199633 1 N s 17 0.199633 2 N s Vector 4 Occ=2.000000D+00 E=-7.810706D-01 Symmetry=b1u MO Center= 4.4D-32, -2.3D-31, 1.3D-16, 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 6 -0.211673 1 N pz 20 -0.211673 2 N pz Vector 5 Occ=2.000000D+00 E=-5.991417D-01 Symmetry=b3u MO Center= -1.4D-18, -1.4D-30, -3.5D-18, 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= -5.2D-31, -3.8D-18, -3.6D-17, 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-32, 2.6D-32, -5.5D-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 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=b2g MO Center= 3.2D-19, -3.2D-33, -3.1D-17, 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 4 0.430296 1 N px 18 -0.430296 2 N px Vector 9 Occ=0.000000D+00 E= 1.643258D-01 Symmetry=b3g MO Center= 8.8D-34, -1.4D-18, -4.9D-17, 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 5 0.430296 1 N py 19 -0.430296 2 N py Vector 10 Occ=0.000000D+00 E= 5.872305D-01 Symmetry=b1u MO Center= 1.7D-20, -3.8D-20, 1.5D-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 9 2.530697 1 N pz 23 2.530697 2 N pz 2 0.171492 1 N s 16 -0.171492 2 N s Vector 11 Occ=0.000000D+00 E= 8.281903D-01 Symmetry=ag MO Center= 2.1D-18, 4.9D-18, -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= 1.2D-17, 7.1D-31, -1.3D-16, 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= -7.6D-32, 3.2D-18, 5.2D-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= -1.4D-17, -3.8D-18, -7.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.041012 1 N s 16 1.041012 2 N s 3 -0.936400 1 N s 17 -0.936400 2 N s 1 0.428116 1 N s 15 0.428116 2 N s 6 -0.261075 1 N pz 20 0.261075 2 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=b2g MO Center= -3.4D-22, 9.6D-35, 6.8D-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 4 -0.730958 1 N px 18 0.730958 2 N px Vector 16 Occ=0.000000D+00 E= 1.046234D+00 Symmetry=b3g MO Center= -1.1D-34, 2.8D-22, 2.3D-17, 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 17 Occ=0.000000D+00 E= 1.111767D+00 Symmetry=b1u MO Center= 4.5D-18, -2.7D-17, 1.8D-15, 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 3 0.336506 1 N s 17 -0.336506 2 N s 12 -0.224417 1 N d 0 26 0.224417 2 N d 0 2 -0.186958 1 N s 16 0.186958 2 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 31.325084423756 0.000000000000 0.000000000000 0.000000000000 31.325084423756 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 2 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= 2.62D+07 global mem= 2.62D+07 local disk= 6.31D+08 1 passes of 5: 1920029 5793 34974. Semi-direct pass number 1 of 1 for RHF alpha+beta at 2.9s Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s Done moints_semi at 3.0s Done maket at 3.0s Done pijab at 3.0s Done wijab at 3.0s Done lai at 3.0s Done nonsep at 3.3s Done multipass loop at 3.3s ------------------------------------------- SCF energy -108.949774310015 Correlation energy -0.312920750056 Singlet pairs -0.187212555813 Triplet pairs -0.125708194243 Total MP2 energy -109.262695060071 ------------------------------------------- --------------------------------------------------- Spin Component Scaled (SCS) MP2 Same spin pairs -0.083805462828 Same spin scaling factor 0.333333333333 Opposite spin pairs -0.229115287227 Opposite spin scaling fact. 1.200000000000 SCS-MP2 correlation energy -0.302873498949 Total SCS-MP2 energy -109.252647808964 --------------------------------------------------- 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 = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9144 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 SCF residual: 5.522786850576493E-010 ----- linear solve (tol: 1.0E-06 prod-acc: 1.1E-13) ----- iter nbas rnorm rnorm-scal ratio time ---- ---- ----------- ----------- --------- ------- 1 1 2.7921E-02 2.0930E-01 0.0000 2.9 2 2 4.6131E-03 3.4581E-02 0.1652 2.9 3 3 7.3473E-04 5.5078E-03 0.1593 3.0 4 4 8.0096E-05 6.0042E-04 0.1090 3.0 5 5 6.9700E-06 5.2249E-05 0.0870 3.0 6 6 4.1678E-07 3.1243E-06 0.0598 3.0 7 7 3.0716E-08 2.3026E-07 0.0737 3.0 CPHF converged to 2.3D-07 in 7 iters Parallel integral file used 2 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 | 0.14 | ---------------------------------------- | WALL | 0.00 | 0.15 | ---------------------------------------- ----------------------- Performance information ----------------------- Timer overhead = 2.00D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum mp2: moin 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 mp2: make 1 1 1 1.60E-2 1.60E-2 1.60E-2 1.81E-2 1.81E-2 1.81E-2 1.81E-2 0.0 0.0 0.0 mp2: pija 1 1 1 0.0 5.00E-4 1.00E-3 3.71E-4 4.31E-4 4.90E-4 4.90E-4 0.0 0.0 0.0 mp2: wija 1 1 1 0.0 5.00E-4 9.99E-4 5.01E-4 5.06E-4 5.10E-4 5.10E-4 0.0 0.0 0.0 mp2: lai 1 1 1 2.00E-3 2.00E-3 2.00E-3 1.88E-3 1.95E-3 2.02E-3 2.02E-3 0.0 0.0 0.0 mp2: back 1 1 1 1.90E-2 2.00E-2 2.10E-2 2.16E-2 2.16E-2 2.16E-2 2.16E-2 0.0 0.0 0.0 mp2: nons 1 1 1 0.19 0.20 0.21 0.19 0.20 0.21 0.21 0.0 0.0 0.0 mp2: laif 1 1 1 7.10E-2 7.25E-2 7.40E-2 7.37E-2 7.37E-2 7.37E-2 7.37E-2 0.0 0.0 0.0 mp2: cphf 1 1 1 0.11 0.11 0.11 0.14 0.14 0.14 0.14 0.0 0.0 0.0 mp2: wijf 1 1 1 6.70E-2 6.95E-2 7.20E-2 7.29E-2 7.29E-2 7.29E-2 7.29E-2 0.0 0.0 0.0 mp2: sep 1 1 1 0.15 0.16 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 mp2: tota 1 1 1 0.89 0.90 0.91 0.96 0.96 0.96 0.96 0.0 0.0 0.0 The average no. of pstat calls per process was 1.20D+01 with a timing overhead of 2.40D-06s Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -109.26269506 -5.4D-02 0.02607 0.02607 0.06509 0.11273 3.8 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 3.8s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 3.8s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9144 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 -108.9479913038 2.02D-02 9.66D-03 3.3 2 -108.9480218529 4.00D-04 1.73D-04 3.4 3 -108.9480218615 2.56D-08 1.21D-08 3.4 4 -108.9480218615 7.50D-10 4.86D-10 3.4 movecs_lock 6 5 movecs_lock 7 6 movecs_lock 5 7 Final RHF results ------------------ Total SCF energy = -108.948021861524 One-electron energy = -193.092784978041 Two-electron energy = 61.108138162180 Nuclear repulsion energy = 23.036624954337 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 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= 4.7D-22, -7.7D-22, -1.4D-16, 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= -2.2D-34, -5.4D-34, 9.5D-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 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= -3.3D-21, 1.2D-20, 8.1D-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 2 0.331704 1 N s 16 -0.331704 2 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= -1.4D-18, -1.4D-30, -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= -5.1D-31, -3.7D-18, -5.2D-18, 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= -1.0D-20, -2.5D-20, -1.2D-17, 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 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=b2g MO Center= 3.5D-19, -3.2D-33, 8.5D-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 4 0.430992 1 N px 18 -0.430992 2 N px Vector 9 Occ=0.000000D+00 E= 1.610976D-01 Symmetry=b3g MO Center= 8.7D-34, -1.5D-18, -2.5D-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 5 0.430992 1 N py 19 -0.430992 2 N py Vector 10 Occ=0.000000D+00 E= 5.848698D-01 Symmetry=b1u MO Center= 7.9D-22, -1.7D-21, 5.9D-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 2 0.172373 1 N s 16 -0.172373 2 N s Vector 11 Occ=0.000000D+00 E= 8.305678D-01 Symmetry=ag MO Center= 2.1D-18, 4.9D-18, 8.7D-17, 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 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=b3u MO Center= -9.2D-21, 6.2D-32, 2.0D-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= -8.6D-32, 2.7D-18, -3.9D-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 14 Occ=0.000000D+00 E= 9.891167D-01 Symmetry=ag MO Center= -6.6D-19, -3.8D-18, 4.2D-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 3 -0.937224 1 N s 17 -0.937224 2 N s 1 0.428462 1 N s 15 0.428462 2 N s 6 -0.258550 1 N pz 20 0.258550 2 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=b2g MO Center= 5.3D-21, 1.5D-34, -9.1D-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 4 -0.730449 1 N px 18 0.730449 2 N px Vector 16 Occ=0.000000D+00 E= 1.044902D+00 Symmetry=b3g MO Center= 2.8D-41, 2.7D-22, -1.2D-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 5 -0.730449 1 N py 19 0.730449 2 N py Vector 17 Occ=0.000000D+00 E= 1.102565D+00 Symmetry=b1u MO Center= 4.4D-18, -2.7D-17, 1.7D-15, 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 3 0.254184 1 N s 17 -0.254184 2 N s 12 -0.222509 1 N d 0 26 0.222509 2 N d 0 2 -0.176868 1 N s 16 0.176868 2 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 31.677268114550 0.000000000000 0.000000000000 0.000000000000 31.677268114550 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 2 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= 2.62D+07 global mem= 2.62D+07 local disk= 6.31D+08 1 passes of 5: 339849 3477 23193. Semi-direct pass number 1 of 1 for RHF alpha+beta at 4.2s Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s Done moints_semi at 4.4s Done maket at 4.4s Done multipass loop at 4.4s ------------------------------------------- SCF energy -108.948021861524 Correlation energy -0.314888045853 Singlet pairs -0.188276218492 Triplet pairs -0.126611827362 Total MP2 energy -109.262909907378 ------------------------------------------- --------------------------------------------------- Spin Component Scaled (SCS) MP2 Same spin pairs -0.084407884908 Same spin scaling factor 0.333333333333 Opposite spin pairs -0.230480160946 Opposite spin scaling fact. 1.200000000000 SCS-MP2 correlation energy -0.304712154771 Total SCS-MP2 energy -109.252734016295 --------------------------------------------------- ----------------------- Performance information ----------------------- Timer overhead = 0.00D+00 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum mp2: moin 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 mp2: make 1 1 1 1.60E-2 1.70E-2 1.80E-2 1.77E-2 1.77E-2 1.77E-2 1.77E-2 0.0 0.0 0.0 mp2: tota 1 1 1 0.20 0.20 0.20 0.22 0.22 0.22 0.22 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 with a timing overhead of 0.00D+00s 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.) 22.9547632532 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 4.4s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 4.4s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9144 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 -108.9467815440 1.29D-02 6.12D-03 3.9 2 -108.9467939309 2.27D-05 1.15D-05 3.9 3 -108.9467939310 9.78D-11 4.88D-11 4.0 movecs_lock 6 5 movecs_lock 7 6 movecs_lock 5 7 movecs_lock 22 21 movecs_lock 21 22 Final RHF results ------------------ Total SCF energy = -108.946793930958 One-electron energy = -192.931970909580 Two-electron energy = 61.030413725379 Nuclear repulsion energy = 22.954763253242 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Final eigenvalues ----------------- 1 1 -15.6965 2 -15.6936 3 -1.4479 4 -0.7843 5 -0.5950 6 -0.5950 7 -0.6233 8 0.1590 9 0.1590 10 0.5833 11 0.8321 12 0.8809 13 0.8809 14 0.9887 15 1.0441 16 1.0441 17 1.0968 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569362D+01 Symmetry=b1u MO Center= 8.2D-24, -1.2D-23, 9.7D-17, 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 Vector 3 Occ=2.000000D+00 E=-1.447855D+00 Symmetry=ag MO Center= 2.5D-21, 5.8D-21, -2.9D-17, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 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 Vector 4 Occ=2.000000D+00 E=-7.843469D-01 Symmetry=b1u MO Center= -5.4D-21, 1.9D-20, 4.3D-19, 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 2 0.332306 1 N s 16 -0.332306 2 N s 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= -1.4D-18, -1.4D-30, 1.6D-17, 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= -5.1D-31, -3.7D-18, -1.9D-17, 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= 9.1D-33, 2.8D-34, -3.0D-17, 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 3 -0.323612 1 N s 17 -0.323612 2 N s 9 0.217089 1 N pz 23 -0.217089 2 N pz Vector 8 Occ=0.000000D+00 E= 1.590464D-01 Symmetry=b2g MO Center= 3.7D-19, -3.3D-33, -4.3D-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 4 0.431427 1 N px 18 -0.431427 2 N px Vector 9 Occ=0.000000D+00 E= 1.590464D-01 Symmetry=b3g MO Center= 8.6D-34, -1.5D-18, -8.4D-17, 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 5 0.431427 1 N py 19 -0.431427 2 N py Vector 10 Occ=0.000000D+00 E= 5.833070D-01 Symmetry=b1u MO Center= -1.0D-20, 2.2D-20, -3.7D-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 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= 2.1D-18, 4.9D-18, 6.8D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.924497 1 N pz 23 -0.924497 2 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 Vector 12 Occ=0.000000D+00 E= 8.808796D-01 Symmetry=b3u MO Center= -5.8D-21, 1.0D-31, -1.7D-18, 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= -9.2D-32, 2.7D-18, -4.8D-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 14 Occ=0.000000D+00 E= 9.886999D-01 Symmetry=ag MO Center= -6.5D-19, -3.8D-18, -6.6D-17, 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 3 -0.937747 1 N s 17 -0.937747 2 N s 1 0.428696 1 N s 15 0.428696 2 N s 6 -0.256885 1 N pz 20 0.256885 2 N pz 9 0.177321 1 N pz 23 -0.177321 2 N pz Vector 15 Occ=0.000000D+00 E= 1.044064D+00 Symmetry=b2g MO Center= 9.0D-21, 1.8D-34, 4.3D-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 4 -0.730121 1 N px 18 0.730121 2 N px Vector 16 Occ=0.000000D+00 E= 1.044064D+00 Symmetry=b3g MO Center= -1.5D-43, -5.0D-23, 9.5D-18, 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 5 -0.730121 1 N py 19 0.730121 2 N py Vector 17 Occ=0.000000D+00 E= 1.096750D+00 Symmetry=b1u MO Center= 4.4D-18, -2.7D-17, 1.9D-15, 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 9 -0.429003 1 N pz 23 -0.429003 2 N pz 12 -0.221259 1 N d 0 26 0.221259 2 N d 0 3 0.203371 1 N s 17 -0.203371 2 N s 2 -0.170730 1 N s 16 0.170730 2 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 31.903607101713 0.000000000000 0.000000000000 0.000000000000 31.903607101713 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 2.09 1.09 0.06 2 N 7 7.00 2.00 0.86 0.89 2.09 1.09 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 -7.620878 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 0 2 -8.688475 0.000000 15.948306 Parallel integral file used 2 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= 2.62D+07 global mem= 2.62D+07 local disk= 6.31D+08 1 passes of 5: 1920029 5793 34974. Semi-direct pass number 1 of 1 for RHF alpha+beta at 4.8s Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s Done moints_semi at 5.0s Done maket at 5.0s Done pijab at 5.0s Done wijab at 5.0s Done lai at 5.0s Done nonsep at 5.2s Done multipass loop at 5.2s ------------------------------------------- SCF energy -108.946793930958 Correlation energy -0.316157273275 Singlet pairs -0.188961737068 Triplet pairs -0.127195536207 Total MP2 energy -109.262951204233 ------------------------------------------- --------------------------------------------------- Spin Component Scaled (SCS) MP2 Same spin pairs -0.084797024138 Same spin scaling factor 0.333333333333 Opposite spin pairs -0.231360249137 Opposite spin scaling fact. 1.200000000000 SCS-MP2 correlation energy -0.305897973677 Total SCS-MP2 energy -109.252691904635 --------------------------------------------------- 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 = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9144 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 SCF residual: 9.783706863800005E-011 ----- linear solve (tol: 1.0E-06 prod-acc: 1.1E-13) ----- iter nbas rnorm rnorm-scal ratio time ---- ---- ----------- ----------- --------- ------- 1 1 2.8867E-02 2.1203E-01 0.0000 4.7 2 2 4.7483E-03 3.4876E-02 0.1645 4.7 3 3 7.5453E-04 5.5420E-03 0.1589 4.7 4 4 8.1798E-05 6.0080E-04 0.1084 4.8 5 5 6.9861E-06 5.1312E-05 0.0854 4.8 6 6 4.2887E-07 3.1500E-06 0.0614 4.8 7 7 3.3508E-08 2.4612E-07 0.0781 4.8 CPHF converged to 2.5D-07 in 7 iters Parallel integral file used 2 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 1.9864 4 1.9722 5 1.9627 6 1.9264 7 1.9264 8 0.0688 9 0.0688 10 0.0259 11 0.0110 12 0.0076 13 0.0065 14 0.0065 15 0.0065 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 0.0015 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 -1.067317 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 | 0.14 | ---------------------------------------- | WALL | 0.00 | 0.15 | ---------------------------------------- ----------------------- Performance information ----------------------- Timer overhead = 0.00D+00 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum mp2: moin 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 mp2: make 1 1 1 1.70E-2 1.75E-2 1.80E-2 1.81E-2 1.81E-2 1.81E-2 1.81E-2 0.0 0.0 0.0 mp2: pija 1 1 1 0.0 0.0 0.0 3.67E-4 4.26E-4 4.85E-4 4.85E-4 0.0 0.0 0.0 mp2: wija 1 1 1 1.00E-3 1.00E-3 1.00E-3 4.98E-4 5.03E-4 5.08E-4 5.08E-4 0.0 0.0 0.0 mp2: lai 1 1 1 9.99E-4 9.99E-4 1.00E-3 1.88E-3 1.95E-3 2.03E-3 2.03E-3 0.0 0.0 0.0 mp2: back 1 1 1 2.10E-2 2.10E-2 2.10E-2 2.12E-2 2.12E-2 2.12E-2 2.12E-2 0.0 0.0 0.0 mp2: nons 1 1 1 0.19 0.20 0.21 0.19 0.20 0.21 0.21 0.0 0.0 0.0 mp2: laif 1 1 1 6.90E-2 7.10E-2 7.30E-2 7.35E-2 7.35E-2 7.35E-2 7.35E-2 0.0 0.0 0.0 mp2: cphf 1 1 1 0.12 0.12 0.12 0.14 0.14 0.14 0.14 0.0 0.0 0.0 mp2: wijf 1 1 1 6.40E-2 6.85E-2 7.30E-2 7.25E-2 7.25E-2 7.25E-2 7.25E-2 0.0 0.0 0.0 mp2: sep 1 1 1 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 mp2: tota 1 1 1 0.90 0.90 0.90 0.96 0.96 0.96 0.96 0.0 0.0 0.0 The average no. of pstat calls per process was 1.20D+01 with a timing overhead of 0.00D+00s Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -109.26295120 -2.6D-04 0.00064 0.00064 0.00561 0.00972 5.7 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 1.12960 -0.00064 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 5.7s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 5.8s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9144 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 -108.9467122906 8.24D-04 3.91D-04 5.1 2 -108.9467123414 2.17D-07 1.25D-07 5.2 3 -108.9467123414 7.68D-10 3.25D-10 5.2 movecs_lock 7 5 movecs_lock 5 7 movecs_lock 9 8 movecs_lock 8 9 movecs_lock 27 26 movecs_lock 26 27 Final RHF results ------------------ Total SCF energy = -108.946712341409 One-electron energy = -192.921682362427 Two-electron energy = 61.025441156530 Nuclear repulsion energy = 22.949528864489 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Final eigenvalues ----------------- 1 1 -15.6965 2 -15.6937 3 -1.4477 4 -0.7844 5 -0.5949 6 -0.5949 7 -0.6233 8 0.1589 9 0.1589 10 0.5832 11 0.8322 12 0.8809 13 0.8809 14 0.9887 15 1.0440 16 1.0440 17 1.0964 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569370D+01 Symmetry=b1u MO Center= 8.7D-24, -1.3D-23, -2.2D-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 Vector 3 Occ=2.000000D+00 E=-1.447669D+00 Symmetry=ag MO Center= 2.6D-21, 6.2D-21, -1.9D-17, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 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 Vector 4 Occ=2.000000D+00 E=-7.844286D-01 Symmetry=b1u MO Center= -5.5D-21, 2.0D-20, 2.5D-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 2 0.332344 1 N s 16 -0.332344 2 N s 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-18, -1.4D-30, 8.7D-18, 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= -5.1D-31, -3.7D-18, -4.9D-17, 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= -5.8D-22, -1.3D-21, 4.3D-18, 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 3 -0.323553 1 N s 17 -0.323553 2 N s 9 0.217120 1 N pz 23 -0.217120 2 N pz Vector 8 Occ=0.000000D+00 E= 1.589151D-01 Symmetry=b2g MO Center= 3.7D-19, -3.3D-33, 1.7D-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 4 0.431454 1 N px 18 -0.431454 2 N px Vector 9 Occ=0.000000D+00 E= 1.589151D-01 Symmetry=b3g MO Center= 8.6D-34, -1.6D-18, -8.0D-17, 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 5 0.431454 1 N py 19 -0.431454 2 N py Vector 10 Occ=0.000000D+00 E= 5.832052D-01 Symmetry=b1u MO Center= -1.1D-20, 2.4D-20, -3.5D-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 9 2.479790 1 N pz 23 2.479790 2 N pz 2 0.172989 1 N s 16 -0.172989 2 N s Vector 11 Occ=0.000000D+00 E= 8.321925D-01 Symmetry=ag MO Center= 2.1D-18, 4.9D-18, -6.9D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 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 Vector 12 Occ=0.000000D+00 E= 8.809462D-01 Symmetry=b3u MO Center= -5.8D-21, 1.1D-31, 3.5D-17, 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 13 Occ=0.000000D+00 E= 8.809462D-01 Symmetry=b2u MO Center= -9.2D-32, 2.7D-18, -4.4D-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 14 Occ=0.000000D+00 E= 9.886735D-01 Symmetry=ag MO Center= -6.5D-19, -3.8D-18, -2.7D-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 3 -0.937781 1 N s 17 -0.937781 2 N s 1 0.428711 1 N s 15 0.428711 2 N s 6 -0.256777 1 N pz 20 0.256777 2 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=b2g MO Center= 9.2D-21, 1.9D-34, 2.0D-16, 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 4 -0.730100 1 N px 18 0.730100 2 N px Vector 16 Occ=0.000000D+00 E= 1.044010D+00 Symmetry=b3g MO Center= -1.6D-43, -5.3D-23, 3.5D-18, 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 5 -0.730100 1 N py 19 0.730100 2 N py Vector 17 Occ=0.000000D+00 E= 1.096379D+00 Symmetry=b1u MO Center= 4.4D-18, -2.7D-17, 2.0D-15, 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 12 -0.221178 1 N d 0 26 0.221178 2 N d 0 3 0.200158 1 N s 17 -0.200158 2 N s 2 -0.170344 1 N s 16 0.170344 2 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 31.918162078211 0.000000000000 0.000000000000 0.000000000000 31.918162078211 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 2.09 1.09 0.06 2 N 7 7.00 2.00 0.86 0.89 2.09 1.09 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 -7.621521 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 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 2 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= 2.62D+07 global mem= 2.62D+07 local disk= 6.31D+08 1 passes of 5: 339849 3477 23193. Semi-direct pass number 1 of 1 for RHF alpha+beta at 6.1s Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s Done moints_semi at 6.3s Done maket at 6.3s Done multipass loop at 6.3s ------------------------------------------- SCF energy -108.946712341409 Correlation energy -0.316239024474 Singlet pairs -0.189005872355 Triplet pairs -0.127233152119 Total MP2 energy -109.262951365883 ------------------------------------------- --------------------------------------------------- Spin Component Scaled (SCS) MP2 Same spin pairs -0.084822101413 Same spin scaling factor 0.333333333333 Opposite spin pairs -0.231416923062 Opposite spin scaling fact. 1.200000000000 SCS-MP2 correlation energy -0.305974341478 Total SCS-MP2 energy -109.252686682887 --------------------------------------------------- ----------------------- Performance information ----------------------- Timer overhead = 1.00D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum mp2: moin 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 mp2: make 1 1 1 1.50E-2 1.50E-2 1.50E-2 1.77E-2 1.77E-2 1.77E-2 1.77E-2 0.0 0.0 0.0 mp2: tota 1 1 1 0.20 0.20 0.20 0.22 0.22 0.22 0.22 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 with a timing overhead of 3.00D-07s Line search: step= 1.00 grad=-3.1D-07 hess= 1.5D-07 energy= -109.262951 mode=accept new step= 1.00 predicted energy= -109.262951 -------- Step 3 -------- 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 -0.56492849 2 n 7.0000 0.00000000 0.00000000 0.56492849 Atomic Mass ----------- n 14.003070 Effective nuclear repulsion energy (a.u.) 22.9495288645 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 The SCF is already converged Total SCF energy = -108.946712341409 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= 2.62D+07 global mem= 2.62D+07 local disk= 6.31D+08 1 passes of 5: 1920029 5793 34974. Semi-direct pass number 1 of 1 for RHF alpha+beta at 6.4s Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s Done moints_semi at 6.5s Done maket at 6.5s Done pijab at 6.5s Done wijab at 6.6s Done lai at 6.6s Done nonsep at 6.8s Done multipass loop at 6.8s ------------------------------------------- SCF energy -108.946712341409 Correlation energy -0.316239024474 Singlet pairs -0.189005872355 Triplet pairs -0.127233152119 Total MP2 energy -109.262951365883 ------------------------------------------- --------------------------------------------------- Spin Component Scaled (SCS) MP2 Same spin pairs -0.084822101413 Same spin scaling factor 0.333333333333 Opposite spin pairs -0.231416923062 Opposite spin scaling fact. 1.200000000000 SCS-MP2 correlation energy -0.305974341478 Total SCS-MP2 energy -109.252686682887 --------------------------------------------------- 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 = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9144 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 SCF residual: 7.683053135782246E-010 ----- linear solve (tol: 1.0E-06 prod-acc: 1.1E-13) ----- iter nbas rnorm rnorm-scal ratio time ---- ---- ----------- ----------- --------- ------- 1 1 2.8891E-02 2.1209E-01 0.0000 6.2 2 2 4.7517E-03 3.4883E-02 0.1645 6.2 3 3 7.5504E-04 5.5429E-03 0.1589 6.2 4 4 8.1843E-05 6.0083E-04 0.1084 6.2 5 5 6.9864E-06 5.1289E-05 0.0854 6.2 6 6 4.2916E-07 3.1505E-06 0.0614 6.2 7 7 3.3576E-08 2.4649E-07 0.0782 6.2 CPHF converged to 2.5D-07 in 7 iters Parallel integral file used 2 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 1.9864 4 1.9722 5 1.9627 6 1.9264 7 1.9264 8 0.0689 9 0.0689 10 0.0259 11 0.0110 12 0.0076 13 0.0065 14 0.0064 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 0.0015 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 -1.067560 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 | 0.15 | ---------------------------------------- | WALL | 0.00 | 0.15 | ---------------------------------------- ----------------------- Performance information ----------------------- Timer overhead = 0.00D+00 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum mp2: moin 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 mp2: make 1 1 1 1.40E-2 1.50E-2 1.60E-2 1.80E-2 1.81E-2 1.81E-2 1.81E-2 0.0 0.0 0.0 mp2: pija 1 1 1 0.0 0.0 0.0 3.52E-4 4.16E-4 4.80E-4 4.80E-4 0.0 0.0 0.0 mp2: wija 1 1 1 9.99E-4 1.00E-3 1.00E-3 5.02E-4 5.11E-4 5.20E-4 5.20E-4 0.0 0.0 0.0 mp2: lai 1 1 1 2.00E-3 2.00E-3 2.00E-3 1.88E-3 1.95E-3 2.03E-3 2.03E-3 0.0 0.0 0.0 mp2: back 1 1 1 2.00E-2 2.05E-2 2.10E-2 2.15E-2 2.15E-2 2.15E-2 2.15E-2 0.0 0.0 0.0 mp2: nons 1 1 1 0.19 0.20 0.21 0.19 0.20 0.21 0.21 0.0 0.0 0.0 mp2: laif 1 1 1 7.00E-2 7.20E-2 7.40E-2 7.39E-2 7.40E-2 7.40E-2 7.40E-2 0.0 0.0 0.0 mp2: cphf 1 1 1 0.11 0.11 0.12 0.14 0.14 0.14 0.14 0.0 0.0 0.0 mp2: wijf 1 1 1 6.70E-2 7.00E-2 7.30E-2 7.30E-2 7.30E-2 7.30E-2 7.30E-2 0.0 0.0 0.0 mp2: sep 1 1 1 0.15 0.16 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 mp2: tota 1 1 1 0.89 0.90 0.91 0.96 0.96 0.96 0.96 0.0 0.0 0.0 The average no. of pstat calls per process was 1.20D+01 with a timing overhead of 0.00D+00s Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -109.26295137 -1.6D-07 0.00003 0.00003 0.00014 0.00024 7.3 ok ok ok ok 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 1.12986 -0.00003 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -109.26295137 -1.6D-07 0.00003 0.00003 0.00014 0.00024 7.3 ok ok ok ok 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 1.12986 -0.00003 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 -0.56492849 2 n 7.0000 0.00000000 0.00000000 0.56492849 Atomic Mass ----------- n 14.003070 Effective nuclear repulsion energy (a.u.) 22.9495288645 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 Final and change from initial internal coordinates -------------------------------------------------- Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.12986 0.12986 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 n | 1 n | 2.13512 | 1.12986 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== Task times cpu: 6.5s wall: 7.2s NWChem Input Module ------------------- NWChem Geometry Optimization ---------------------------- maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 1.0D-07 maximum number of steps (nptopt) = 20 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = autoz ------------------- Energy Minimization ------------------- Names of Z-matrix variables 1 Variables with the same non-blank name are constrained to be equal Using old Hessian from previous optimization -------- Step 0 -------- 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 -0.56492849 2 n 7.0000 0.00000000 0.00000000 0.56492849 Atomic Mass ----------- n 14.003070 Effective nuclear repulsion energy (a.u.) 22.9495288645 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 Numerical Gradients Module --------------------------------- No. of totally-symmetric internal modes = 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 The SCF is already converged Total SCF energy = -108.946712341409 Four-Index Transformation ------------------------- Number of basis functions: 28 Number of shells: 12 Number of occupied orbitals: 7 Number of occ. correlated orbitals: 5 Block length: 16 Superscript MO index range: 3 - 7 Subscript MO index range: 3 - 28 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ Reference energy: -108.946712341408869 MP2 Corr. energy: -0.316239024474090 Total MP2 energy: -109.262951365882955 **************************************************************************** the segmented parallel ccsd program: 2 nodes **************************************************************************** level of theory ccsd number of core 2 number of occupied 5 number of virtual 21 number of deleted 0 total functions 28 number of shells 12 basis label 566 ***** ccsd parameters ***** iprt = 0 convi = 0.100E-07 maxit = 20 mxvec = 5 memory 26211692 IO offset 20.0000000000000 IO error message >End of File file_read_ga: failing writing to ./n2.t2 Failed reading restart vector from ./n2.t2 Using MP2 initial guess vector ------------------------------------------------------------------------- iter correlation delta rms T2 Non-T2 Main energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 1 -0.3012052086 -3.012D-01 3.707D-02 0.20 0.00 0.16 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 2 -0.3154009233 -1.420D-02 3.933D-02 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 3 -0.3148516230 5.493D-04 4.066D-03 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 4 -0.3164636398 -1.612D-03 1.096D-03 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 5 -0.3165458226 -8.218D-05 2.603D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 6 -0.3165630258 -1.720D-05 6.716D-05 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 7 -0.3165639246 -8.988D-07 1.533D-05 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 8 -0.3165647831 -8.585D-07 1.027D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 9 -0.3165648327 -4.964D-08 8.459D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 10 -0.3165648222 1.051D-08 1.594D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 11 -0.3165648324 -1.018D-08 6.553D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 12 -0.3165648318 6.213D-10 1.251D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 13 -0.3165648324 -6.671D-10 1.658D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- Reference energy: -108.946712341408869 CCSD corr. energy: -0.316564832424089 Total CCSD energy: -109.263277173832961 -------------------------------- Spin Component Scaled (SCS) CCSD -------------------------------- Same spin contribution: -0.067756722311770 Same spin scaling factor: 1.130000000000000 Opposite spin contribution: -0.248808110112319 Opposite spin scaling fact.: 1.270000000000000 SCS-CCSD correlation energy: -0.392551396054945 Total SCS-CCSD energy: -109.339263737463824 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o aoccsd 1 0.01 0.01 0.01 0.01 0.00 iterdrv 1 0.03 0.03 0.03 0.03 0.00 pampt 13 0.07 0.07 0.07 0.07 0.00 t2pm 13 0.12 0.12 0.12 0.12 0.00 sxy 13 0.03 0.02 0.02 0.03 0.00 ints 3042 0.13 0.13 0.14 0.14 0.00 f_write 78 0.00 0.00 0.00 0.00 0.00 t2eri 507 0.10 0.09 0.09 0.10 0.00 idx2 507 0.14 0.14 0.14 0.15 0.00 idx34 13 0.01 0.01 0.01 0.01 0.00 ht2pm 13 0.07 0.07 0.07 0.07 0.00 itm 13 0.24 0.24 0.24 0.24 0.00 pdiis 13 0.01 0.01 0.01 0.01 0.00 r_read 468 0.00 0.00 0.00 0.00 0.00 Total 0.96 0.96 0.96 0.96 0.00 Reference energy -109.26327717 Saving state for ccsd with suffix numg ./n2.movecs ./n2.t2 Finite difference step 1.00000D-02 Use five point formula F 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 8.4s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 8.5s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9140 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 -108.9441577910 2.38D-02 1.13D-02 7.7 2 -108.9442003680 4.76D-04 2.07D-04 7.7 3 -108.9442003803 1.98D-07 8.33D-08 7.7 4 -108.9442003803 8.22D-10 3.80D-10 7.7 movecs_lock 6 5 movecs_lock 7 6 movecs_lock 5 7 movecs_lock 22 21 movecs_lock 21 22 movecs_lock 24 23 movecs_lock 23 24 Final RHF results ------------------ Total SCF energy = -108.944200380306 One-electron energy = -192.624568807261 Two-electron energy = 60.881847357941 Nuclear repulsion energy = 22.798521069014 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Final eigenvalues ----------------- 1 1 -15.6989 2 -15.6961 3 -1.4423 4 -0.7868 5 -0.5919 6 -0.5919 7 -0.6226 8 0.1551 9 0.1551 10 0.5802 11 0.8351 12 0.8829 13 0.8829 14 0.9879 15 1.0425 16 1.0425 17 1.0857 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569614D+01 Symmetry=b1u MO Center= 2.4D-23, -3.5D-23, 1.8D-17, 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 Vector 3 Occ=2.000000D+00 E=-1.442265D+00 Symmetry=ag MO Center= 7.3D-21, 1.7D-20, -2.0D-17, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 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 Vector 4 Occ=2.000000D+00 E=-7.867950D-01 Symmetry=b1u MO Center= -9.6D-21, 3.4D-20, 4.1D-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 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= -1.4D-18, -1.5D-30, 3.3D-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= -5.0D-31, -3.7D-18, 1.6D-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= -1.7D-20, -4.0D-20, -1.7D-16, 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 3 -0.321827 1 N s 17 -0.321827 2 N s 9 0.218022 1 N pz 23 -0.218022 2 N pz Vector 8 Occ=0.000000D+00 E= 1.551213D-01 Symmetry=b2g MO Center= 4.1D-19, -3.3D-33, 2.0D-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 4 0.432244 1 N px 18 -0.432244 2 N px Vector 9 Occ=0.000000D+00 E= 1.551213D-01 Symmetry=b3g MO Center= 8.5D-34, -1.6D-18, -3.0D-18, 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 5 0.432244 1 N py 19 -0.432244 2 N py Vector 10 Occ=0.000000D+00 E= 5.801742D-01 Symmetry=b1u MO Center= -3.1D-20, 6.9D-20, -3.8D-16, 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 9 2.443348 1 N pz 23 2.443348 2 N pz 2 0.174097 1 N s 16 -0.174097 2 N s Vector 11 Occ=0.000000D+00 E= 8.350504D-01 Symmetry=ag MO Center= 2.1D-18, 4.9D-18, -3.1D-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 Vector 12 Occ=0.000000D+00 E= 8.828559D-01 Symmetry=b3u MO Center= -5.7D-21, 1.8D-31, -1.5D-17, 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 13 Occ=0.000000D+00 E= 8.828559D-01 Symmetry=b2u MO Center= -1.0D-31, 2.8D-18, -2.1D-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 14 Occ=0.000000D+00 E= 9.879201D-01 Symmetry=ag MO Center= -6.5D-19, -3.8D-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 3 -0.938749 1 N s 17 -0.938749 2 N s 1 0.429174 1 N s 15 0.429174 2 N s 6 -0.253559 1 N pz 20 0.253559 2 N pz 9 0.175653 1 N pz 23 -0.175653 2 N pz Vector 15 Occ=0.000000D+00 E= 1.042479D+00 Symmetry=b2g MO Center= 5.7D-21, 6.2D-35, -1.0D-16, 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 4 -0.729485 1 N px 18 0.729485 2 N px Vector 16 Occ=0.000000D+00 E= 1.042479D+00 Symmetry=b3g MO Center= -8.0D-43, -1.5D-22, 6.8D-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 5 -0.729485 1 N py 19 0.729485 2 N py Vector 17 Occ=0.000000D+00 E= 1.085707D+00 Symmetry=b1u MO Center= 4.3D-18, -2.7D-17, 2.2D-15, 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 9 -0.483271 1 N pz 23 -0.483271 2 N pz 12 -0.218792 1 N d 0 26 0.218792 2 N d 0 2 -0.159580 1 N s 16 0.159580 2 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 32.342387293585 0.000000000000 0.000000000000 0.000000000000 32.342387293585 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 0.87 0.89 2.08 1.09 0.06 2 N 7 7.00 2.00 0.87 0.89 2.08 1.09 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 -7.640121 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 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 2 records with 0 large values Four-Index Transformation ------------------------- Number of basis functions: 28 Number of shells: 12 Number of occupied orbitals: 7 Number of occ. correlated orbitals: 5 Block length: 16 Superscript MO index range: 3 - 7 Subscript MO index range: 3 - 28 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ Reference energy: -108.944200380306384 MP2 Corr. energy: -0.318628845453725 Total MP2 energy: -109.262829225760115 **************************************************************************** the segmented parallel ccsd program: 2 nodes **************************************************************************** level of theory ccsd number of core 2 number of occupied 5 number of virtual 21 number of deleted 0 total functions 28 number of shells 12 basis label 566 ***** ccsd parameters ***** iprt = 0 convi = 0.100E-07 maxit = 20 mxvec = 5 memory 26211692 Restarting from old vector in ./n2.t2 ------------------------------------------------------------------------- iter correlation delta rms T2 Non-T2 Main energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 1 -0.3182878919 -3.183D-01 9.577D-03 0.20 0.00 0.16 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 2 -0.3181663558 1.215D-04 3.277D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 3 -0.3182676474 -1.013D-04 3.840D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 4 -0.3182721791 -4.532D-06 7.072D-05 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 5 -0.3182835499 -1.137D-05 4.156D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 6 -0.3182848166 -1.267D-06 2.824D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 7 -0.3182851328 -3.163D-07 6.796D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 8 -0.3182852089 -7.604D-08 1.708D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 9 -0.3182852320 -2.317D-08 1.116D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 10 -0.3182852334 -1.385D-09 1.422D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 11 -0.3182852334 1.847D-11 2.845D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- Reference energy: -108.944200380306384 CCSD corr. energy: -0.318285233410392 Total CCSD energy: -109.262485613716777 -------------------------------- Spin Component Scaled (SCS) CCSD -------------------------------- Same spin contribution: -0.067997085259898 Same spin scaling factor: 1.130000000000000 Opposite spin contribution: -0.250288148150494 Opposite spin scaling fact.: 1.270000000000000 SCS-CCSD correlation energy: -0.394702654494812 Total SCS-CCSD energy: -109.338903034801191 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o aoccsd 1 0.01 0.01 0.01 0.01 0.00 iterdrv 1 0.03 0.03 0.03 0.03 0.00 pampt 11 0.06 0.06 0.06 0.06 0.00 t2pm 11 0.10 0.10 0.10 0.10 0.00 sxy 11 0.02 0.02 0.02 0.02 0.00 ints 3042 0.13 0.13 0.14 0.14 0.00 f_write 78 0.00 0.00 0.00 0.00 0.00 t2eri 429 0.08 0.08 0.08 0.08 0.00 idx2 429 0.11 0.11 0.11 0.12 0.00 idx34 11 0.01 0.01 0.01 0.01 0.00 ht2pm 11 0.06 0.06 0.06 0.06 0.00 itm 11 0.21 0.21 0.21 0.21 0.00 pdiis 11 0.01 0.01 0.01 0.01 0.00 r_read 390 0.00 0.00 0.00 0.00 0.00 Total 0.83 0.83 0.83 0.83 0.00 step 1 energy -109.26248561 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 9.8s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 9.8s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9140 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 -108.9489016774 2.41D-02 1.14D-02 8.9 2 -108.9489448186 4.72D-04 1.99D-04 9.0 3 -108.9489448315 3.12D-08 1.74D-08 9.0 4 -108.9489448315 4.37D-10 2.28D-10 9.0 movecs_lock 6 5 movecs_lock 7 6 movecs_lock 5 7 movecs_lock 22 21 movecs_lock 21 22 Final RHF results ------------------ Total SCF energy = -108.948944831473 One-electron energy = -193.222168352344 Two-electron energy = 61.170673098601 Nuclear repulsion energy = 23.102550422271 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Final eigenvalues ----------------- 1 1 -15.6942 2 -15.6912 3 -1.4531 4 -0.7820 5 -0.5979 6 -0.5979 7 -0.6240 8 0.1627 9 0.1627 10 0.5861 11 0.8293 12 0.8790 13 0.8790 14 0.9895 15 1.0456 16 1.0456 17 1.1073 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569125D+01 Symmetry=b1u MO Center= -6.7D-24, 9.9D-24, -4.2D-17, 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 Vector 3 Occ=2.000000D+00 E=-1.453101D+00 Symmetry=ag MO Center= -2.2D-21, -5.1D-21, -6.1D-18, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 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 Vector 4 Occ=2.000000D+00 E=-7.820485D-01 Symmetry=b1u MO Center= 3.1D-39, -5.2D-36, 9.6D-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 2 0.331220 1 N s 16 -0.331220 2 N s 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= -1.4D-18, -1.4D-30, 3.4D-61, 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= -5.2D-31, -3.8D-18, -3.5D-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= 1.6D-20, 3.7D-20, 1.1D-16, 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 3 -0.325251 1 N s 17 -0.325251 2 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=b2g MO Center= 3.4D-19, -3.2D-33, -7.4D-18, 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 4 0.430638 1 N px 18 -0.430638 2 N px Vector 9 Occ=0.000000D+00 E= 1.627468D-01 Symmetry=b3g MO Center= 8.8D-34, -1.5D-18, 4.8D-17, 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 5 0.430638 1 N py 19 -0.430638 2 N py Vector 10 Occ=0.000000D+00 E= 5.860907D-01 Symmetry=b1u MO Center= 9.3D-21, -2.1D-20, -6.0D-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 9 2.515966 1 N pz 23 2.515966 2 N pz 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= 2.1D-18, 4.9D-18, 1.4D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.929155 1 N pz 23 -0.929155 2 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 Vector 12 Occ=0.000000D+00 E= 8.789904D-01 Symmetry=b3u MO Center= -6.2D-21, 3.0D-32, 8.7D-18, 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 13 Occ=0.000000D+00 E= 8.789904D-01 Symmetry=b2u MO Center= -8.1D-32, 2.7D-18, -3.2D-17, 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 14 Occ=0.000000D+00 E= 9.894563D-01 Symmetry=ag MO Center= -6.6D-19, -3.8D-18, 2.0D-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 3 -0.936803 1 N s 17 -0.936803 2 N s 1 0.428282 1 N s 15 0.428282 2 N s 6 -0.259854 1 N pz 20 0.259854 2 N pz 9 0.178633 1 N pz 23 -0.178633 2 N pz Vector 15 Occ=0.000000D+00 E= 1.045580D+00 Symmetry=b2g MO Center= 7.8D-26, 1.7D-43, -5.1D-17, 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 4 -0.730710 1 N px 18 0.730710 2 N px Vector 16 Occ=0.000000D+00 E= 1.045580D+00 Symmetry=b3g MO Center= -1.6D-35, 5.7D-20, 8.6D-17, 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 5 -0.730710 1 N py 19 0.730710 2 N py Vector 17 Occ=0.000000D+00 E= 1.107259D+00 Symmetry=b1u MO Center= 4.4D-18, -2.7D-17, 1.9D-15, 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 3 0.295880 1 N s 17 -0.295880 2 N s 12 -0.223493 1 N d 0 26 0.223493 2 N d 0 2 -0.181958 1 N s 16 0.181958 2 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 31.496737476838 0.000000000000 0.000000000000 0.000000000000 31.496737476838 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 -7.602736 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 2 records with 0 large values Four-Index Transformation ------------------------- Number of basis functions: 28 Number of shells: 12 Number of occupied orbitals: 7 Number of occ. correlated orbitals: 5 Block length: 16 Superscript MO index range: 3 - 7 Subscript MO index range: 3 - 28 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ Reference energy: -108.948944831472602 MP2 Corr. energy: -0.313878449240383 Total MP2 energy: -109.262823280712979 **************************************************************************** the segmented parallel ccsd program: 2 nodes **************************************************************************** level of theory ccsd number of core 2 number of occupied 5 number of virtual 21 number of deleted 0 total functions 28 number of shells 12 basis label 566 ***** ccsd parameters ***** iprt = 0 convi = 0.100E-07 maxit = 20 mxvec = 5 memory 26211692 Restarting from old vector in ./n2.t2 ------------------------------------------------------------------------- iter correlation delta rms T2 Non-T2 Main energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 1 -0.3148576464 -3.149D-01 9.538D-03 0.20 0.00 0.16 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 2 -0.3149631720 -1.055D-04 3.675D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 3 -0.3148700109 9.316D-05 3.498D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 4 -0.3148644407 5.570D-06 6.646D-05 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 5 -0.3148540078 1.043D-05 6.423D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 6 -0.3148528744 1.133D-06 2.362D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 7 -0.3148525787 2.957D-07 6.163D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 8 -0.3148525115 6.718D-08 1.177D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 9 -0.3148524904 2.109D-08 9.739D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 10 -0.3148524893 1.132D-09 1.254D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 11 -0.3148524893 2.860D-11 2.815D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- Reference energy: -108.948944831472602 CCSD corr. energy: -0.314852489259584 Total CCSD energy: -109.263797320732181 -------------------------------- Spin Component Scaled (SCS) CCSD -------------------------------- Same spin contribution: -0.067513882692458 Same spin scaling factor: 1.130000000000000 Opposite spin contribution: -0.247338606567126 Opposite spin scaling fact.: 1.270000000000000 SCS-CCSD correlation energy: -0.390410717782727 Total SCS-CCSD energy: -109.339355549255330 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o aoccsd 1 0.01 0.01 0.01 0.01 0.00 iterdrv 1 0.02 0.02 0.03 0.03 0.00 pampt 11 0.06 0.06 0.06 0.06 0.00 t2pm 11 0.10 0.10 0.10 0.10 0.00 sxy 11 0.02 0.02 0.02 0.02 0.00 ints 3042 0.13 0.13 0.14 0.14 0.00 f_write 78 0.00 0.00 0.00 0.00 0.00 t2eri 429 0.08 0.08 0.08 0.08 0.00 idx2 429 0.11 0.11 0.12 0.12 0.00 idx34 11 0.01 0.01 0.01 0.01 0.00 ht2pm 11 0.06 0.06 0.06 0.06 0.00 itm 11 0.20 0.20 0.20 0.20 0.00 pdiis 11 0.01 0.01 0.01 0.01 0.00 r_read 390 0.00 0.00 0.00 0.00 0.00 Total 0.83 0.83 0.83 0.83 0.00 step -1 energy -109.26379732 gradient 0.065585 CCSD ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 n 0.000000 0.000000 -1.067560 0.000000 0.000000 -0.046376 2 n 0.000000 0.000000 1.067560 0.000000 0.000000 0.046376 Deleting state for ccsd with suffix numg ./n2.movecs @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -109.26327717 0.0D+00 0.04638 0.04638 0.00000 0.00000 11.2 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 1.12986 0.04638 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 11.2s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 11.2s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9140 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 -108.9516276296 6.36D-02 3.04D-02 10.2 2 -108.9519267137 1.27D-03 5.07D-04 10.2 3 -108.9519268122 6.49D-07 3.16D-07 10.3 4 -108.9519268122 2.48D-10 1.27D-10 10.3 movecs_lock 6 5 movecs_lock 7 6 movecs_lock 5 7 movecs_lock 22 21 movecs_lock 21 22 Final RHF results ------------------ Total SCF energy = -108.951926812228 One-electron energy = -193.715871555098 Two-electron energy = 61.409305045270 Nuclear repulsion energy = 23.354639697601 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Final eigenvalues ----------------- 1 1 -15.6904 2 -15.6872 3 -1.4620 4 -0.7782 5 -0.6029 6 -0.6029 7 -0.6251 8 0.1690 9 0.1690 10 0.5905 11 0.8248 12 0.8757 13 0.8757 14 0.9908 15 1.0482 16 1.0482 17 1.1253 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568724D+01 Symmetry=b1u MO Center= -3.0D-38, 3.3D-37, -1.5D-16, 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= -1.0D-20, -2.4D-20, -1.3D-18, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 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 Vector 4 Occ=2.000000D+00 E=-7.781664D-01 Symmetry=b1u MO Center= 4.4D-21, -1.5D-20, 4.4D-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 2 0.329377 1 N s 16 -0.329377 2 N s 6 -0.213471 1 N pz 20 -0.213471 2 N pz Vector 5 Occ=2.000000D+00 E=-6.028731D-01 Symmetry=b3u MO Center= -1.4D-18, -1.3D-30, 1.7D-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=-6.028731D-01 Symmetry=b2u MO Center= -5.2D-31, -3.8D-18, 3.5D-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= 4.4D-20, 9.9D-20, 8.8D-17, 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 3 -0.327937 1 N s 17 -0.327937 2 N s 9 0.214772 1 N pz 23 -0.214772 2 N pz Vector 8 Occ=0.000000D+00 E= 1.690299D-01 Symmetry=b2g MO Center= 2.8D-19, -3.1D-33, -6.5D-17, 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 4 0.429259 1 N px 18 -0.429259 2 N px Vector 9 Occ=0.000000D+00 E= 1.690299D-01 Symmetry=b3g MO Center= 9.0D-34, -1.4D-18, 1.0D-16, 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 5 0.429259 1 N py 19 -0.429259 2 N py Vector 10 Occ=0.000000D+00 E= 5.904644D-01 Symmetry=b1u MO Center= 2.4D-20, -4.5D-20, -8.1D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 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= 8.247803D-01 Symmetry=ag MO Center= 2.1D-18, 4.9D-18, 6.9D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.937255 1 N pz 23 -0.937255 2 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 Vector 12 Occ=0.000000D+00 E= 8.757273D-01 Symmetry=b3u MO Center= -6.3D-21, -8.3D-32, 1.4D-17, 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 13 Occ=0.000000D+00 E= 8.757273D-01 Symmetry=b2u MO Center= -6.3D-32, 2.7D-18, 1.7D-18, 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 14 Occ=0.000000D+00 E= 9.907850D-01 Symmetry=ag MO Center= -6.7D-19, -3.8D-18, 9.8D-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 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 Vector 15 Occ=0.000000D+00 E= 1.048205D+00 Symmetry=b2g MO Center= 1.4D-20, 9.3D-42, 6.9D-18, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 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 16 Occ=0.000000D+00 E= 1.048205D+00 Symmetry=b3g MO Center= -2.1D-41, -3.0D-20, -1.0D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.149374 1 N py 22 -1.149374 2 N py 5 -0.731684 1 N py 19 0.731684 2 N py Vector 17 Occ=0.000000D+00 E= 1.125266D+00 Symmetry=b1u MO Center= 4.5D-18, -2.7D-17, 1.8D-15, 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 3 0.461667 1 N s 17 -0.461667 2 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 2 -0.202592 1 N s 16 0.202592 2 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 30.820457489355 0.000000000000 0.000000000000 0.000000000000 30.820457489355 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 2.11 1.07 0.06 2 N 7 7.00 2.00 0.86 0.89 2.11 1.07 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 -7.571931 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 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 15.406850 Parallel integral file used 2 records with 0 large values Four-Index Transformation ------------------------- Number of basis functions: 28 Number of shells: 12 Number of occupied orbitals: 7 Number of occ. correlated orbitals: 5 Block length: 16 Superscript MO index range: 3 - 7 Subscript MO index range: 3 - 28 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ Reference energy: -108.951926812227768 MP2 Corr. energy: -0.310117861463334 Total MP2 energy: -109.262044673691108 **************************************************************************** the segmented parallel ccsd program: 2 nodes **************************************************************************** level of theory ccsd number of core 2 number of occupied 5 number of virtual 21 number of deleted 0 total functions 28 number of shells 12 basis label 566 ***** ccsd parameters ***** iprt = 0 convi = 0.100E-07 maxit = 20 mxvec = 5 memory 26211876 Restarting from old vector in ./n2.t2 ------------------------------------------------------------------------- iter correlation delta rms T2 Non-T2 Main energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 1 -0.3121260766 -3.121D-01 2.488D-02 0.20 0.00 0.16 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 2 -0.3123711499 -2.451D-04 1.025D-03 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 3 -0.3121430931 2.281D-04 8.470D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 4 -0.3121265871 1.651D-05 1.641D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 5 -0.3121011656 2.542D-05 1.828D-05 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 6 -0.3120984627 2.703D-06 5.205D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 7 -0.3120977300 7.327D-07 1.491D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 8 -0.3120975711 1.589D-07 1.865D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 9 -0.3120975200 5.108D-08 2.273D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 10 -0.3120975175 2.521D-09 2.984D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 11 -0.3120975174 1.429D-10 6.974D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- Reference energy: -108.951926812227768 CCSD corr. energy: -0.312097517380686 Total CCSD energy: -109.264024329608461 -------------------------------- Spin Component Scaled (SCS) CCSD -------------------------------- Same spin contribution: -0.067115842549212 Same spin scaling factor: 1.130000000000000 Opposite spin contribution: -0.244981674831474 Opposite spin scaling fact.: 1.270000000000000 SCS-CCSD correlation energy: -0.386967629116582 Total SCS-CCSD energy: -109.338894441344351 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o aoccsd 1 0.01 0.01 0.01 0.01 0.00 iterdrv 1 0.03 0.03 0.03 0.03 0.00 pampt 11 0.06 0.06 0.06 0.06 0.00 t2pm 11 0.10 0.10 0.10 0.10 0.00 sxy 11 0.02 0.02 0.02 0.02 0.00 ints 3042 0.13 0.13 0.14 0.14 0.00 f_write 78 0.00 0.00 0.00 0.00 0.00 t2eri 429 0.08 0.08 0.08 0.08 0.00 idx2 429 0.11 0.11 0.12 0.12 0.00 idx34 11 0.01 0.01 0.01 0.01 0.00 ht2pm 11 0.06 0.06 0.06 0.06 0.00 itm 11 0.20 0.20 0.20 0.20 0.00 pdiis 11 0.01 0.01 0.01 0.01 0.00 r_read 390 0.00 0.00 0.00 0.00 0.00 Total 0.83 0.83 0.83 0.83 0.00 Line search: step= 1.00 grad=-1.7D-03 hess= 9.7D-04 energy= -109.264024 mode=downhill new step= 0.88 predicted energy= -109.264037 -------- Step 1 -------- 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 -0.55625645 2 n 7.0000 0.00000000 0.00000000 0.55625645 Atomic Mass ----------- n 14.003070 Effective nuclear repulsion energy (a.u.) 23.3073120026 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 Numerical Gradients Module --------------------------------- No. of totally-symmetric internal modes = 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 12.6s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 12.6s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9140 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 -108.9514295023 7.37D-03 3.55D-03 11.5 2 -108.9514335294 1.34D-05 5.79D-06 11.5 3 -108.9514335294 6.81D-10 3.59D-10 11.6 movecs_lock 6 5 movecs_lock 7 6 movecs_lock 5 7 movecs_lock 16 15 movecs_lock 15 16 movecs_lock 22 21 movecs_lock 21 22 Final RHF results ------------------ Total SCF energy = -108.951433529391 One-electron energy = -193.623309686003 Two-electron energy = 61.364564154030 Nuclear repulsion energy = 23.307312002583 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Final eigenvalues ----------------- 1 1 -15.6911 2 -15.6880 3 -1.4603 4 -0.7789 5 -0.6019 6 -0.6019 7 -0.6249 8 0.1679 9 0.1679 10 0.5897 11 0.8256 12 0.8763 13 0.8763 14 0.9905 15 1.0477 16 1.0477 17 1.1219 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568799D+01 Symmetry=b1u MO Center= 4.9D-24, -7.2D-24, 1.6D-17, 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 Vector 3 Occ=2.000000D+00 E=-1.460300D+00 Symmetry=ag MO Center= -8.8D-21, -2.1D-20, 1.3D-17, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 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 0.197870 1 N s 17 0.197870 2 N s Vector 4 Occ=2.000000D+00 E=-7.788916D-01 Symmetry=b1u MO Center= 3.3D-21, -1.1D-20, -5.4D-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 2 0.329722 1 N s 16 -0.329722 2 N s 6 -0.213024 1 N pz 20 -0.213024 2 N pz Vector 5 Occ=2.000000D+00 E=-6.019381D-01 Symmetry=b3u MO Center= -1.4D-18, -1.4D-30, -1.2D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 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=-6.019381D-01 Symmetry=b2u MO Center= -5.2D-31, -3.8D-18, 1.7D-18, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 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=-6.249201D-01 Symmetry=ag MO Center= 3.9D-20, 8.9D-20, 5.6D-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 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= 1.678532D-01 Symmetry=b2g MO Center= 2.9D-19, -3.2D-33, 3.5D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.664867 1 N px 21 -0.664867 2 N px 4 0.429521 1 N px 18 -0.429521 2 N px Vector 9 Occ=0.000000D+00 E= 1.678532D-01 Symmetry=b3g MO Center= 8.9D-34, -1.4D-18, -5.5D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.664867 1 N py 22 -0.664867 2 N py 5 0.429521 1 N py 19 -0.429521 2 N py Vector 10 Occ=0.000000D+00 E= 5.896777D-01 Symmetry=b1u MO Center= 3.5D-20, -7.7D-20, 2.5D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 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= 8.256273D-01 Symmetry=ag MO Center= 2.1D-18, 4.9D-18, -4.4D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.935720 1 N pz 23 -0.935720 2 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 Vector 12 Occ=0.000000D+00 E= 8.763435D-01 Symmetry=b3u MO Center= 1.8D-21, -6.3D-32, -2.8D-17, 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 13 Occ=0.000000D+00 E= 8.763435D-01 Symmetry=b2u MO Center= -6.7D-32, 2.7D-18, 6.9D-18, 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 Vector 14 Occ=0.000000D+00 E= 9.905321D-01 Symmetry=ag MO Center= -6.7D-19, -3.8D-18, -1.2D-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 3 -0.935503 1 N s 17 -0.935503 2 N s 1 0.427766 1 N s 15 0.427766 2 N s 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=b2g MO Center= 2.4D-21, 1.6D-35, 3.5D-17, 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 4 -0.731505 1 N px 18 0.731505 2 N px Vector 16 Occ=0.000000D+00 E= 1.047709D+00 Symmetry=b3g MO Center= -1.5D-45, -1.1D-23, -3.3D-17, 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 5 -0.731505 1 N py 19 0.731505 2 N py Vector 17 Occ=0.000000D+00 E= 1.121881D+00 Symmetry=b1u MO Center= 4.5D-18, -2.7D-17, 1.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.760925 1 N pz 20 0.760925 2 N pz 3 0.429776 1 N s 17 -0.429776 2 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 2 -0.198579 1 N s 16 0.198579 2 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 30.945752262668 0.000000000000 0.000000000000 0.000000000000 30.945752262668 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 2.11 1.07 0.06 2 N 7 7.00 2.00 0.86 0.89 2.11 1.07 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 -7.577700 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 -7.577700 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.677519 0.000000 15.469484 Parallel integral file used 2 records with 0 large values Four-Index Transformation ------------------------- Number of basis functions: 28 Number of shells: 12 Number of occupied orbitals: 7 Number of occ. correlated orbitals: 5 Block length: 16 Superscript MO index range: 3 - 7 Subscript MO index range: 3 - 28 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ Reference energy: -108.951433529390684 MP2 Corr. energy: -0.310812059539078 Total MP2 energy: -109.262245588929758 **************************************************************************** the segmented parallel ccsd program: 2 nodes **************************************************************************** level of theory ccsd number of core 2 number of occupied 5 number of virtual 21 number of deleted 0 total functions 28 number of shells 12 basis label 566 ***** ccsd parameters ***** iprt = 0 convi = 0.100E-07 maxit = 20 mxvec = 5 memory 26211692 Restarting from old vector in ./n2.t2 ------------------------------------------------------------------------- iter correlation delta rms T2 Non-T2 Main energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 1 -0.3126067701 -3.126D-01 2.830D-03 0.20 0.00 0.16 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 2 -0.3125763342 3.044D-05 1.193D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 3 -0.3126035167 -2.718D-05 1.016D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 4 -0.3126052503 -1.734D-06 1.929D-05 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 5 -0.3126081739 -2.924D-06 2.846D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 6 -0.3126085002 -3.263D-07 3.055D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 7 -0.3126085823 -8.209D-08 2.196D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 8 -0.3126086001 -1.781D-08 2.633D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 9 -0.3126086061 -5.960D-09 2.461D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 10 -0.3126086064 -3.023D-10 3.516D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- Reference energy: -108.951433529390684 CCSD corr. energy: -0.312608606383621 Total CCSD energy: -109.264042135774304 -------------------------------- Spin Component Scaled (SCS) CCSD -------------------------------- Same spin contribution: -0.067190357321055 Same spin scaling factor: 1.130000000000000 Opposite spin contribution: -0.245418249062566 Opposite spin scaling fact.: 1.270000000000000 SCS-CCSD correlation energy: -0.387606280082250 Total SCS-CCSD energy: -109.339039809472936 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o aoccsd 1 0.01 0.01 0.01 0.01 0.00 iterdrv 1 0.02 0.02 0.02 0.03 0.00 pampt 10 0.05 0.05 0.05 0.05 0.00 t2pm 10 0.09 0.09 0.09 0.09 0.00 sxy 10 0.02 0.02 0.02 0.02 0.00 ints 3042 0.13 0.13 0.14 0.14 0.00 f_write 78 0.00 0.00 0.00 0.00 0.00 t2eri 390 0.08 0.07 0.07 0.08 0.00 idx2 390 0.11 0.11 0.11 0.11 0.00 idx34 10 0.01 0.01 0.01 0.01 0.00 ht2pm 10 0.06 0.06 0.06 0.06 0.00 itm 10 0.19 0.19 0.19 0.19 0.00 pdiis 10 0.01 0.01 0.01 0.01 0.00 r_read 351 0.00 0.00 0.00 0.00 0.00 Total 0.78 0.78 0.78 0.78 0.00 Reference energy -109.26404214 Saving state for ccsd with suffix numg ./n2.movecs ./n2.t2 Finite difference step 1.00000D-02 Use five point formula F 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 13.9s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 13.9s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9140 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 -108.9495489108 2.43D-02 1.17D-02 12.7 2 -108.9495928752 4.80D-04 2.07D-04 12.7 3 -108.9495928876 2.08D-07 8.62D-08 12.8 4 -108.9495928876 8.08D-10 3.44D-10 12.8 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 movecs_lock 21 22 movecs_lock 27 26 movecs_lock 26 27 Final RHF results ------------------ Total SCF energy = -108.949592887565 One-electron energy = -193.318310078028 Two-electron energy = 61.217142132523 Nuclear repulsion energy = 23.151575057940 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Final eigenvalues ----------------- 1 1 -15.6935 2 -15.6905 3 -1.4548 4 -0.7813 5 -0.5989 6 -0.5989 7 -0.6242 8 0.1640 9 0.1640 10 0.5870 11 0.8284 12 0.8784 13 0.8784 14 0.9897 15 1.0461 16 1.0461 17 1.1108 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569047D+01 Symmetry=b1u MO Center= 2.1D-23, -3.1D-23, 3.6D-17, 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 Vector 3 Occ=2.000000D+00 E=-1.454832D+00 Symmetry=ag MO Center= 4.9D-21, 1.2D-20, 1.8D-17, 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 3 0.199812 1 N s 17 0.199812 2 N s Vector 4 Occ=2.000000D+00 E=-7.812898D-01 Symmetry=b1u MO Center= -5.9D-22, 3.3D-21, -8.5D-18, 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 2 0.330861 1 N s 16 -0.330861 2 N s 6 -0.211536 1 N pz 20 -0.211536 2 N pz Vector 5 Occ=2.000000D+00 E=-5.988614D-01 Symmetry=b3u MO Center= -1.4D-18, -1.4D-30, 5.0D-17, 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=-5.988614D-01 Symmetry=b2u MO Center= -5.2D-31, -3.8D-18, 3.6D-17, 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=-6.242402D-01 Symmetry=ag MO Center= 2.2D-20, 5.0D-20, 2.6D-17, 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 3 -0.325784 1 N s 17 -0.325784 2 N s 9 0.215936 1 N pz 23 -0.215936 2 N pz Vector 8 Occ=0.000000D+00 E= 1.639716D-01 Symmetry=b2g MO Center= 3.3D-19, -3.2D-33, 9.4D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.658743 1 N px 21 -0.658743 2 N px 4 0.430373 1 N px 18 -0.430373 2 N px Vector 9 Occ=0.000000D+00 E= 1.639716D-01 Symmetry=b3g MO Center= 8.8D-34, -1.5D-18, -1.0D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.658743 1 N py 22 -0.658743 2 N py 5 0.430373 1 N py 19 -0.430373 2 N py Vector 10 Occ=0.000000D+00 E= 5.869773D-01 Symmetry=b1u MO Center= 1.6D-20, -3.4D-20, -3.3D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.673161 1 N s 17 -3.673161 2 N s 9 2.527401 1 N pz 23 2.527401 2 N pz 2 0.171587 1 N s 16 -0.171587 2 N s Vector 11 Occ=0.000000D+00 E= 8.284497D-01 Symmetry=ag MO Center= 2.1D-18, 4.9D-18, 9.3D-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 6 -0.470532 1 N pz 20 0.470532 2 N pz 2 -0.293300 1 N s 16 -0.293300 2 N s 1 -0.153741 1 N s 15 -0.153741 2 N s Vector 12 Occ=0.000000D+00 E= 8.783596D-01 Symmetry=b3u MO Center= 2.0D-21, 8.1D-33, -2.9D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649251 1 N px 18 0.649251 2 N px 7 -0.620648 1 N px 21 -0.620648 2 N px Vector 13 Occ=0.000000D+00 E= 8.783596D-01 Symmetry=b2u MO Center= -7.7D-32, 2.8D-18, 5.6D-38, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.649251 1 N py 19 0.649251 2 N py 8 -0.620648 1 N py 22 -0.620648 2 N py Vector 14 Occ=0.000000D+00 E= 9.897110D-01 Symmetry=ag MO Center= -6.6D-19, -3.8D-18, 8.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.041101 1 N s 16 1.041101 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 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=b2g MO Center= 9.7D-21, 7.4D-35, -8.9D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.143320 1 N px 21 -1.143320 2 N px 4 -0.730902 1 N px 18 0.730902 2 N px Vector 16 Occ=0.000000D+00 E= 1.046087D+00 Symmetry=b3g MO Center= 1.6D-35, -6.1D-20, -1.8D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.143320 1 N py 22 -1.143320 2 N py 5 -0.730902 1 N py 19 0.730902 2 N py Vector 17 Occ=0.000000D+00 E= 1.110754D+00 Symmetry=b1u MO Center= 4.4D-18, -2.7D-17, 1.9D-15, 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 -0.359304 1 N pz 23 -0.359304 2 N pz 3 0.327333 1 N s 17 -0.327333 2 N s 12 -0.224211 1 N d 0 26 0.224211 2 N d 0 2 -0.185826 1 N s 16 0.185826 2 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 31.363486827272 0.000000000000 0.000000000000 0.000000000000 31.363486827272 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 -7.596731 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 -7.596731 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.682505 0.000000 15.678305 Parallel integral file used 2 records with 0 large values Four-Index Transformation ------------------------- Number of basis functions: 28 Number of shells: 12 Number of occupied orbitals: 7 Number of occ. correlated orbitals: 5 Block length: 16 Superscript MO index range: 3 - 7 Subscript MO index range: 3 - 28 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ Reference energy: -108.949592887564961 MP2 Corr. energy: -0.313134817826674 Total MP2 energy: -109.262727705391640 **************************************************************************** the segmented parallel ccsd program: 2 nodes **************************************************************************** level of theory ccsd number of core 2 number of occupied 5 number of virtual 21 number of deleted 0 total functions 28 number of shells 12 basis label 566 ***** ccsd parameters ***** iprt = 0 convi = 0.100E-07 maxit = 20 mxvec = 5 memory 26211692 Restarting from old vector in ./n2.t2 ------------------------------------------------------------------------- iter correlation delta rms T2 Non-T2 Main energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 1 -0.3143075502 -3.143D-01 9.436D-03 0.20 0.00 0.16 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 2 -0.3141995346 1.080D-04 3.815D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 3 -0.3142933468 -9.381D-05 3.526D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 4 -0.3142987041 -5.357D-06 6.608D-05 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 5 -0.3143088533 -1.015D-05 9.080D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 6 -0.3143099953 -1.142D-06 1.444D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 7 -0.3143102785 -2.832D-07 7.498D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 8 -0.3143103417 -6.322D-08 1.146D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 9 -0.3143103625 -2.076D-08 8.879D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 10 -0.3143103636 -1.104D-09 1.231D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 11 -0.3143103636 -2.176D-11 2.302D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- Reference energy: -108.949592887564961 CCSD corr. energy: -0.314310363606273 Total CCSD energy: -109.263903251171229 -------------------------------- Spin Component Scaled (SCS) CCSD -------------------------------- Same spin contribution: -0.067436263954519 Same spin scaling factor: 1.130000000000000 Opposite spin contribution: -0.246874099651754 Opposite spin scaling fact.: 1.270000000000000 SCS-CCSD correlation energy: -0.389733084826334 Total SCS-CCSD energy: -109.339325972391293 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o aoccsd 1 0.01 0.01 0.01 0.01 0.00 iterdrv 1 0.03 0.03 0.03 0.03 0.00 pampt 11 0.06 0.06 0.06 0.06 0.00 t2pm 11 0.10 0.10 0.10 0.10 0.00 sxy 11 0.02 0.02 0.02 0.02 0.00 ints 3042 0.13 0.13 0.14 0.14 0.00 f_write 78 0.00 0.00 0.00 0.00 0.00 t2eri 429 0.08 0.08 0.08 0.08 0.00 idx2 429 0.11 0.11 0.12 0.12 0.00 idx34 11 0.01 0.01 0.01 0.01 0.00 ht2pm 11 0.06 0.06 0.06 0.06 0.00 itm 11 0.21 0.21 0.21 0.21 0.00 pdiis 11 0.01 0.01 0.01 0.01 0.00 r_read 390 0.00 0.00 0.00 0.00 0.00 Total 0.84 0.84 0.84 0.84 0.00 step 1 energy -109.26390325 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 15.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 15.3s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9140 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 -108.9529133763 2.46D-02 1.19D-02 14.0 2 -108.9529579426 4.82D-04 2.00D-04 14.0 3 -108.9529579561 3.04D-08 1.78D-08 14.1 4 -108.9529579561 4.05D-10 2.21D-10 14.1 movecs_lock 6 5 movecs_lock 7 6 movecs_lock 5 7 movecs_lock 22 21 movecs_lock 21 22 Final RHF results ------------------ Total SCF energy = -108.952957956092 One-electron energy = -193.931789007695 Two-electron energy = 61.513672679551 Nuclear repulsion energy = 23.465158372053 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Final eigenvalues ----------------- 1 1 -15.6888 2 -15.6855 3 -1.4658 4 -0.7765 5 -0.6051 6 -0.6051 7 -0.6256 8 0.1718 9 0.1718 10 0.5922 11 0.8228 12 0.8743 13 0.8743 14 0.9914 15 1.0494 16 1.0494 17 1.1332 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568550D+01 Symmetry=b1u MO Center= -1.2D-23, 1.7D-23, -5.2D-18, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.708350 1 N s 15 -0.708350 2 N s Vector 3 Occ=2.000000D+00 E=-1.465793D+00 Symmetry=ag MO Center= -1.4D-20, -3.3D-20, 2.0D-17, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334218 1 N s 16 0.334218 2 N s 6 0.216078 1 N pz 20 -0.216078 2 N pz 3 0.195941 1 N s 17 0.195941 2 N s Vector 4 Occ=2.000000D+00 E=-7.764794D-01 Symmetry=b1u MO Center= 7.0D-21, -2.4D-20, -7.3D-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 2 0.328574 1 N s 16 -0.328574 2 N s 6 -0.214502 1 N pz 20 -0.214502 2 N pz Vector 5 Occ=2.000000D+00 E=-6.050563D-01 Symmetry=b3u MO Center= -1.4D-18, -1.3D-30, -3.5D-17, 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=-6.050563D-01 Symmetry=b2u MO Center= -5.3D-31, -3.7D-18, 8.7D-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=-6.255864D-01 Symmetry=ag MO Center= 2.3D-33, -1.7D-33, -7.7D-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 3 -0.329072 1 N s 17 -0.329072 2 N s 9 0.214150 1 N pz 23 -0.214150 2 N pz Vector 8 Occ=0.000000D+00 E= 1.717725D-01 Symmetry=b2g MO Center= 2.6D-19, -3.1D-33, -2.3D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.671137 1 N px 21 -0.671137 2 N px 4 0.428641 1 N px 18 -0.428641 2 N px Vector 9 Occ=0.000000D+00 E= 1.717725D-01 Symmetry=b3g MO Center= 9.1D-34, -1.3D-18, 9.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.671137 1 N py 22 -0.671137 2 N py 5 0.428641 1 N py 19 -0.428641 2 N py Vector 10 Occ=0.000000D+00 E= 5.922429D-01 Symmetry=b1u MO Center= 5.5D-20, -1.2D-19, -2.0D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.852953 1 N s 17 -3.852953 2 N s 9 2.598879 1 N pz 23 2.598879 2 N pz 2 0.169599 1 N s 16 -0.169599 2 N s Vector 11 Occ=0.000000D+00 E= 8.228218D-01 Symmetry=ag MO Center= 2.1D-18, 4.9D-18, 8.3D-17, 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 Vector 12 Occ=0.000000D+00 E= 8.742822D-01 Symmetry=b3u MO Center= 5.2D-21, -1.3D-31, -4.3D-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 13 Occ=0.000000D+00 E= 8.742822D-01 Symmetry=b2u MO Center= -5.6D-32, 2.7D-18, 5.2D-18, 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 Vector 14 Occ=0.000000D+00 E= 9.913818D-01 Symmetry=ag MO Center= -6.7D-19, -3.8D-18, 5.1D-17, 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 3 -0.934508 1 N s 17 -0.934508 2 N s 1 0.427411 1 N s 15 0.427411 2 N s 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=b2g MO Center= 1.2D-23, -1.4D-42, 6.6D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.152662 1 N px 21 -1.152662 2 N px 4 -0.732098 1 N px 18 0.732098 2 N px Vector 16 Occ=0.000000D+00 E= 1.049371D+00 Symmetry=b3g MO Center= -1.4D-35, 6.3D-20, 4.5D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.152662 1 N py 22 -1.152662 2 N py 5 -0.732098 1 N py 19 0.732098 2 N py Vector 17 Occ=0.000000D+00 E= 1.133175D+00 Symmetry=b1u MO Center= 4.5D-18, -2.8D-17, 1.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.758397 1 N pz 20 0.758397 2 N pz 3 0.537514 1 N s 17 -0.537514 2 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 2 -0.212207 1 N s 16 0.212207 2 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 30.530818312064 0.000000000000 0.000000000000 0.000000000000 30.530818312064 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 2.12 1.07 0.06 2 N 7 7.00 2.00 0.86 0.89 2.12 1.07 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 -7.558482 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 -7.558482 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.672241 0.000000 15.262062 Parallel integral file used 2 records with 0 large values Four-Index Transformation ------------------------- Number of basis functions: 28 Number of shells: 12 Number of occupied orbitals: 7 Number of occ. correlated orbitals: 5 Block length: 16 Superscript MO index range: 3 - 7 Subscript MO index range: 3 - 28 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ Reference energy: -108.952957956091538 MP2 Corr. energy: -0.308517450741605 Total MP2 energy: -109.261475406833142 **************************************************************************** the segmented parallel ccsd program: 2 nodes **************************************************************************** level of theory ccsd number of core 2 number of occupied 5 number of virtual 21 number of deleted 0 total functions 28 number of shells 12 basis label 566 ***** ccsd parameters ***** iprt = 0 convi = 0.100E-07 maxit = 20 mxvec = 5 memory 26211692 Restarting from old vector in ./n2.t2 ------------------------------------------------------------------------- iter correlation delta rms T2 Non-T2 Main energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 1 -0.3109248716 -3.109D-01 9.379D-03 0.20 0.00 0.16 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 2 -0.3110180824 -9.321D-05 4.069D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 3 -0.3109317222 8.636D-05 3.202D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 4 -0.3109255127 6.209D-06 6.177D-05 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 5 -0.3109162090 9.304D-06 9.180D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 6 -0.3109151895 1.020D-06 8.692D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 7 -0.3109149252 2.642D-07 6.807D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 8 -0.3109148694 5.585D-08 5.515D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 9 -0.3109148506 1.884D-08 7.653D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 10 -0.3109148496 9.106D-10 1.107D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 11 -0.3109148496 4.665D-11 1.976D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- Reference energy: -108.952957956091538 CCSD corr. energy: -0.310914849600263 Total CCSD energy: -109.263872805691804 -------------------------------- Spin Component Scaled (SCS) CCSD -------------------------------- Same spin contribution: -0.066942261974013 Same spin scaling factor: 1.130000000000000 Opposite spin contribution: -0.243972587626250 Opposite spin scaling fact.: 1.270000000000000 SCS-CCSD correlation energy: -0.385489942315972 Total SCS-CCSD energy: -109.338447898407523 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o aoccsd 1 0.01 0.01 0.01 0.01 0.00 iterdrv 1 0.03 0.03 0.03 0.03 0.00 pampt 11 0.06 0.06 0.06 0.06 0.00 t2pm 11 0.10 0.10 0.10 0.10 0.00 sxy 11 0.02 0.02 0.02 0.02 0.00 ints 3042 0.13 0.13 0.14 0.14 0.00 f_write 78 0.00 0.00 0.00 0.00 0.00 t2eri 429 0.08 0.08 0.08 0.08 0.00 idx2 429 0.11 0.11 0.12 0.12 0.00 idx34 11 0.01 0.01 0.01 0.01 0.00 ht2pm 11 0.06 0.06 0.06 0.06 0.00 itm 11 0.21 0.21 0.21 0.21 0.00 pdiis 11 0.01 0.01 0.01 0.01 0.00 r_read 390 0.00 0.00 0.00 0.00 0.00 Total 0.83 0.83 0.83 0.83 0.00 step -1 energy -109.26387281 gradient -0.001522 CCSD ENERGY GRADIENTS atom coordinates gradient x y z x y z 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 Deleting state for ccsd with suffix numg ./n2.movecs Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -109.26404214 -7.6D-04 0.00108 0.00108 0.00946 0.01639 16.6 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 1.11251 -0.00108 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 16.6s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 16.6s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9140 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 -108.9513443700 1.28D-03 6.19D-04 15.3 2 -108.9513444923 3.43D-07 2.13D-07 15.3 3 -108.9513444923 1.49D-10 7.08D-11 15.3 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 movecs_lock 27 26 movecs_lock 26 27 Final RHF results ------------------ Total SCF energy = -108.951344492324 One-electron energy = -193.607188941794 Two-electron energy = 61.356772039912 Nuclear repulsion energy = 23.299072409558 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Final eigenvalues ----------------- 1 1 -15.6912 2 -15.6881 3 -1.4600 4 -0.7790 5 -0.6018 6 -0.6018 7 -0.6249 8 0.1676 9 0.1676 10 0.5895 11 0.8258 12 0.8765 13 0.8765 14 0.9905 15 1.0476 16 1.0476 17 1.1213 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568812D+01 Symmetry=b1u MO Center= 5.7D-24, -8.4D-24, 3.0D-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 Vector 3 Occ=2.000000D+00 E=-1.460012D+00 Symmetry=ag MO Center= -8.6D-21, -2.0D-20, -2.6D-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 3 0.197972 1 N s 17 0.197972 2 N s Vector 4 Occ=2.000000D+00 E=-7.790180D-01 Symmetry=b1u MO Center= 3.1D-21, -1.0D-20, -2.2D-19, 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 2 0.329782 1 N s 16 -0.329782 2 N s 6 -0.212946 1 N pz 20 -0.212946 2 N pz Vector 5 Occ=2.000000D+00 E=-6.017754D-01 Symmetry=b3u MO Center= -1.4D-18, -1.4D-30, -5.6D-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=-6.017754D-01 Symmetry=b2u MO Center= -5.2D-31, -3.8D-18, 8.7D-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= 3.8D-20, 8.7D-20, -4.7D-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 3 -0.327357 1 N s 17 -0.327357 2 N s 9 0.215088 1 N pz 23 -0.215088 2 N pz Vector 8 Occ=0.000000D+00 E= 1.676482D-01 Symmetry=b2g MO Center= 2.9D-19, -3.2D-33, -3.6D-17, 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 4 0.429567 1 N px 18 -0.429567 2 N px Vector 9 Occ=0.000000D+00 E= 1.676482D-01 Symmetry=b3g MO Center= 8.9D-34, -1.4D-18, -1.0D-16, 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 5 0.429567 1 N py 19 -0.429567 2 N py Vector 10 Occ=0.000000D+00 E= 5.895391D-01 Symmetry=b1u MO Center= 3.4D-20, -7.5D-20, -3.3D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.757696 1 N s 17 -3.757696 2 N s 9 2.561373 1 N pz 23 2.561373 2 N pz 2 0.170623 1 N s 16 -0.170623 2 N s Vector 11 Occ=0.000000D+00 E= 8.257753D-01 Symmetry=ag MO Center= 2.1D-18, 4.9D-18, -4.7D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.935453 1 N pz 23 -0.935453 2 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 Vector 12 Occ=0.000000D+00 E= 8.764507D-01 Symmetry=b3u MO Center= 1.8D-21, -5.9D-32, 1.2D-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 13 Occ=0.000000D+00 E= 8.764507D-01 Symmetry=b2u MO Center= -6.7D-32, 2.7D-18, 3.1D-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 8 -0.620410 1 N py 22 -0.620410 2 N py Vector 14 Occ=0.000000D+00 E= 9.904882D-01 Symmetry=ag MO Center= -6.7D-19, -3.8D-18, -6.7D-16, 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 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 Vector 15 Occ=0.000000D+00 E= 1.047622D+00 Symmetry=b2g MO Center= 5.5D-24, -1.5D-45, -5.0D-17, 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 4 -0.731473 1 N px 18 0.731473 2 N px Vector 16 Occ=0.000000D+00 E= 1.047622D+00 Symmetry=b3g MO Center= 8.0D-37, -3.3D-21, 2.3D-17, 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 5 -0.731473 1 N py 19 0.731473 2 N py Vector 17 Occ=0.000000D+00 E= 1.121292D+00 Symmetry=b1u MO Center= 4.5D-18, -2.7D-17, 1.8D-15, 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 3 0.424260 1 N s 17 -0.424260 2 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 2 -0.197886 1 N s 16 0.197886 2 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 30.967643734246 0.000000000000 0.000000000000 0.000000000000 30.967643734246 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 2.11 1.07 0.06 2 N 7 7.00 2.00 0.86 0.89 2.11 1.07 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 -7.578706 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 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 15.480427 Parallel integral file used 2 records with 0 large values Four-Index Transformation ------------------------- Number of basis functions: 28 Number of shells: 12 Number of occupied orbitals: 7 Number of occ. correlated orbitals: 5 Block length: 16 Superscript MO index range: 3 - 7 Subscript MO index range: 3 - 28 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ Reference energy: -108.951344492323841 MP2 Corr. energy: -0.310933466760931 Total MP2 energy: -109.262277959084770 **************************************************************************** the segmented parallel ccsd program: 2 nodes **************************************************************************** level of theory ccsd number of core 2 number of occupied 5 number of virtual 21 number of deleted 0 total functions 28 number of shells 12 basis label 566 ***** ccsd parameters ***** iprt = 0 convi = 0.100E-07 maxit = 20 mxvec = 5 memory 26211876 Restarting from old vector in ./n2.t2 ------------------------------------------------------------------------- iter correlation delta rms T2 Non-T2 Main energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 1 -0.3126975396 -3.127D-01 4.947D-04 0.20 0.00 0.16 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 2 -0.3126922383 5.301D-06 2.074D-05 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 3 -0.3126969804 -4.742D-06 1.772D-05 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 4 -0.3126972842 -3.037D-07 3.369D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 5 -0.3126977964 -5.122D-07 4.840D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 6 -0.3126978533 -5.694D-08 6.258D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 7 -0.3126978677 -1.441D-08 3.766D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 8 -0.3126978709 -3.135D-09 4.653D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- Reference energy: -108.951344492323841 CCSD corr. energy: -0.312697870878064 Total CCSD energy: -109.264042363201909 -------------------------------- Spin Component Scaled (SCS) CCSD -------------------------------- Same spin contribution: -0.067203342495847 Same spin scaling factor: 1.130000000000000 Opposite spin contribution: -0.245494528382217 Opposite spin scaling fact.: 1.270000000000000 SCS-CCSD correlation energy: -0.387717828065723 Total SCS-CCSD energy: -109.339062320389559 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o aoccsd 1 0.01 0.01 0.01 0.01 0.00 iterdrv 1 0.02 0.02 0.02 0.02 0.00 pampt 8 0.04 0.04 0.04 0.04 0.00 t2pm 8 0.07 0.07 0.07 0.07 0.00 sxy 8 0.02 0.01 0.02 0.02 0.00 ints 3042 0.13 0.13 0.14 0.14 0.00 f_write 78 0.00 0.00 0.00 0.00 0.00 t2eri 312 0.06 0.05 0.06 0.06 0.00 idx2 312 0.08 0.08 0.08 0.08 0.00 idx34 8 0.00 0.00 0.00 0.00 0.00 ht2pm 8 0.04 0.04 0.04 0.04 0.00 itm 8 0.15 0.15 0.15 0.15 0.00 pdiis 8 0.01 0.01 0.01 0.01 0.00 r_read 273 0.00 0.00 0.00 0.00 0.00 Total 0.65 0.65 0.65 0.65 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 -------- 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 -0.55639386 2 n 7.0000 0.00000000 0.00000000 0.55639386 Atomic Mass ----------- n 14.003070 Effective nuclear repulsion energy (a.u.) 23.3015560321 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 Numerical Gradients Module --------------------------------- No. of totally-symmetric internal modes = 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 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 17.8s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9140 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 -108.9513714177 3.87D-04 1.86D-04 16.4 2 -108.9513714288 1.02D-07 5.91D-08 16.4 3 -108.9513714288 2.35D-10 1.22D-10 16.4 movecs_lock 6 5 movecs_lock 7 6 movecs_lock 5 7 movecs_lock 16 15 movecs_lock 15 16 movecs_lock 27 26 movecs_lock 26 27 Final RHF results ------------------ Total SCF energy = -108.951371428800 One-electron energy = -193.612048331229 Two-electron energy = 61.359120870313 Nuclear repulsion energy = 23.301556032115 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Final eigenvalues ----------------- 1 1 -15.6912 2 -15.6881 3 -1.4601 4 -0.7790 5 -0.6018 6 -0.6018 7 -0.6249 8 0.1677 9 0.1677 10 0.5896 11 0.8257 12 0.8764 13 0.8764 14 0.9905 15 1.0476 16 1.0476 17 1.1215 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568808D+01 Symmetry=b1u MO Center= 5.5D-24, -8.0D-24, -3.4D-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 Vector 3 Occ=2.000000D+00 E=-1.460099D+00 Symmetry=ag MO Center= -8.7D-21, -2.0D-20, 3.0D-18, 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 3 0.197941 1 N s 17 0.197941 2 N s Vector 4 Occ=2.000000D+00 E=-7.789799D-01 Symmetry=b1u MO Center= 3.1D-21, -1.0D-20, -1.3D-16, 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 2 0.329764 1 N s 16 -0.329764 2 N s 6 -0.212970 1 N pz 20 -0.212970 2 N pz Vector 5 Occ=2.000000D+00 E=-6.018244D-01 Symmetry=b3u MO Center= -1.4D-18, -1.4D-30, -1.4D-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=-6.018244D-01 Symmetry=b2u MO Center= -5.2D-31, -3.8D-18, 1.0D-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=-6.248954D-01 Symmetry=ag MO Center= 3.8D-20, 8.7D-20, 1.1D-16, 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 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= 1.677100D-01 Symmetry=b2g MO Center= 2.9D-19, -3.2D-33, 6.7D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.664640 1 N px 21 -0.664640 2 N px 4 0.429553 1 N px 18 -0.429553 2 N px Vector 9 Occ=0.000000D+00 E= 1.677100D-01 Symmetry=b3g MO Center= 8.9D-34, -1.4D-18, 4.9D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.664640 1 N py 22 -0.664640 2 N py 5 0.429553 1 N py 19 -0.429553 2 N py Vector 10 Occ=0.000000D+00 E= 5.895809D-01 Symmetry=b1u MO Center= 3.5D-20, -7.6D-20, 3.6D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.759120 1 N s 17 -3.759120 2 N s 9 2.561940 1 N pz 23 2.561940 2 N pz 2 0.170607 1 N s 16 -0.170607 2 N s Vector 11 Occ=0.000000D+00 E= 8.257307D-01 Symmetry=ag MO Center= 2.1D-18, 4.9D-18, 9.7D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.935534 1 N pz 23 -0.935534 2 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 Vector 12 Occ=0.000000D+00 E= 8.764184D-01 Symmetry=b3u MO Center= 1.8D-21, -6.0D-32, -3.5D-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 Vector 13 Occ=0.000000D+00 E= 8.764184D-01 Symmetry=b2u MO Center= -6.7D-32, 2.7D-18, 2.5D-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 14 Occ=0.000000D+00 E= 9.905014D-01 Symmetry=ag MO Center= -6.7D-19, -3.8D-18, 2.4D-16, 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 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 9 0.180024 1 N pz 23 -0.180024 2 N pz Vector 15 Occ=0.000000D+00 E= 1.047648D+00 Symmetry=b2g MO Center= 5.6D-24, -1.6D-45, 9.5D-18, 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 4 -0.731483 1 N px 18 0.731483 2 N px Vector 16 Occ=0.000000D+00 E= 1.047648D+00 Symmetry=b3g MO Center= 5.6D-37, -2.3D-21, 1.7D-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 5 -0.731483 1 N py 19 0.731483 2 N py Vector 17 Occ=0.000000D+00 E= 1.121469D+00 Symmetry=b1u MO Center= 4.5D-18, -2.7D-17, 1.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.761012 1 N pz 20 0.761012 2 N pz 3 0.425921 1 N s 17 -0.425921 2 N s 9 -0.305217 1 N pz 23 -0.305217 2 N pz 12 -0.226337 1 N d 0 26 0.226337 2 N d 0 2 -0.198095 1 N s 16 0.198095 2 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 30.961042643782 0.000000000000 0.000000000000 0.000000000000 30.961042643782 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 2.11 1.07 0.06 2 N 7 7.00 2.00 0.86 0.89 2.11 1.07 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 -7.578403 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 -7.578403 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.677707 0.000000 15.477127 Parallel integral file used 2 records with 0 large values Four-Index Transformation ------------------------- Number of basis functions: 28 Number of shells: 12 Number of occupied orbitals: 7 Number of occ. correlated orbitals: 5 Block length: 16 Superscript MO index range: 3 - 7 Subscript MO index range: 3 - 28 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ Reference energy: -108.951371428800371 MP2 Corr. energy: -0.310896854294748 Total MP2 energy: -109.262268283095125 **************************************************************************** the segmented parallel ccsd program: 2 nodes **************************************************************************** level of theory ccsd number of core 2 number of occupied 5 number of virtual 21 number of deleted 0 total functions 28 number of shells 12 basis label 566 ***** ccsd parameters ***** iprt = 0 convi = 0.100E-07 maxit = 20 mxvec = 5 memory 26211692 Restarting from old vector in ./n2.t2 ------------------------------------------------------------------------- iter correlation delta rms T2 Non-T2 Main energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 1 -0.3126710583 -3.127D-01 1.492D-04 0.20 0.00 0.16 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 2 -0.3126726533 -1.595D-06 6.254D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 3 -0.3126712251 1.428D-06 5.335D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 4 -0.3126711332 9.183D-08 1.015D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 5 -0.3126709789 1.544D-07 1.453D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 6 -0.3126709617 1.714D-08 1.915D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 7 -0.3126709574 4.345D-09 1.131D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 8 -0.3126709564 9.451D-10 1.397D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- Reference energy: -108.951371428800371 CCSD corr. energy: -0.312670956434217 Total CCSD energy: -109.264042385234589 -------------------------------- Spin Component Scaled (SCS) CCSD -------------------------------- Same spin contribution: -0.067199425505105 Same spin scaling factor: 1.130000000000000 Opposite spin contribution: -0.245471530929112 Opposite spin scaling fact.: 1.270000000000000 SCS-CCSD correlation energy: -0.387684195100740 Total SCS-CCSD energy: -109.339055623901118 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o aoccsd 1 0.01 0.01 0.01 0.01 0.00 iterdrv 1 0.02 0.02 0.02 0.02 0.00 pampt 8 0.04 0.04 0.04 0.04 0.00 t2pm 8 0.07 0.07 0.07 0.07 0.00 sxy 8 0.02 0.01 0.01 0.02 0.00 ints 3042 0.13 0.13 0.14 0.14 0.00 f_write 78 0.00 0.00 0.00 0.00 0.00 t2eri 312 0.06 0.06 0.06 0.06 0.00 idx2 312 0.09 0.09 0.09 0.09 0.00 idx34 8 0.00 0.00 0.00 0.00 0.00 ht2pm 8 0.04 0.04 0.04 0.04 0.00 itm 8 0.15 0.15 0.15 0.15 0.00 pdiis 8 0.01 0.01 0.01 0.01 0.00 r_read 273 0.00 0.00 0.00 0.00 0.00 Total 0.65 0.65 0.65 0.65 0.00 Reference energy -109.26404239 Saving state for ccsd with suffix numg ./n2.movecs ./n2.t2 Finite difference step 1.00000D-02 Use five point formula F 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 19.0s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 19.0s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9140 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 -108.9494755358 2.43D-02 1.17D-02 17.4 2 -108.9495194776 4.80D-04 2.07D-04 17.5 3 -108.9495194899 2.08D-07 8.62D-08 17.5 4 -108.9495194899 8.08D-10 3.44D-10 17.5 movecs_lock 7 5 movecs_lock 5 7 movecs_lock 9 8 movecs_lock 8 9 movecs_lock 22 21 movecs_lock 21 22 Final RHF results ------------------ Total SCF energy = -108.949519489918 One-electron energy = -193.307175611855 Two-electron energy = 61.211760379279 Nuclear repulsion energy = 23.145895742658 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Final eigenvalues ----------------- 1 1 -15.6935 2 -15.6906 3 -1.4546 4 -0.7814 5 -0.5987 6 -0.5987 7 -0.6242 8 0.1638 9 0.1638 10 0.5869 11 0.8286 12 0.8784 13 0.8784 14 0.9897 15 1.0460 16 1.0460 17 1.1103 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569056D+01 Symmetry=b1u MO Center= 2.1D-23, -3.2D-23, -3.2D-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 Vector 3 Occ=2.000000D+00 E=-1.454632D+00 Symmetry=ag MO Center= -3.8D-21, -8.9D-21, 5.2D-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 Vector 4 Occ=2.000000D+00 E=-7.813776D-01 Symmetry=b1u MO Center= -8.6D-38, -1.6D-36, 2.3D-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 2 0.330902 1 N s 16 -0.330902 2 N s 6 -0.211481 1 N pz 20 -0.211481 2 N pz Vector 5 Occ=2.000000D+00 E=-5.987492D-01 Symmetry=b3u MO Center= -1.4D-18, -1.4D-30, 3.4D-61, 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=-5.987492D-01 Symmetry=b2u MO Center= -5.2D-31, -3.8D-18, -1.4D-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= 2.1D-20, 4.9D-20, -1.1D-16, 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 Vector 8 Occ=0.000000D+00 E= 1.638298D-01 Symmetry=b2g MO Center= 3.3D-19, -3.2D-33, 6.1D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.658521 1 N px 21 -0.658521 2 N px 4 0.430404 1 N px 18 -0.430404 2 N px Vector 9 Occ=0.000000D+00 E= 1.638298D-01 Symmetry=b3g MO Center= 8.8D-34, -1.5D-18, -4.6D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.658521 1 N py 22 -0.658521 2 N py 5 0.430404 1 N py 19 -0.430404 2 N py Vector 10 Occ=0.000000D+00 E= 5.868755D-01 Symmetry=b1u MO Center= 1.5D-20, -3.3D-20, -1.2D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.669907 1 N s 17 -3.669907 2 N s 9 2.526080 1 N pz 23 2.526080 2 N pz 2 0.171625 1 N s 16 -0.171625 2 N s Vector 11 Occ=0.000000D+00 E= 8.285536D-01 Symmetry=ag MO Center= 2.1D-18, 4.9D-18, 1.4D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.930535 1 N pz 23 -0.930535 2 N pz 6 -0.470662 1 N pz 20 0.470662 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 Vector 12 Occ=0.000000D+00 E= 8.784328D-01 Symmetry=b3u MO Center= -1.6D-21, 1.1D-32, -2.1D-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 13 Occ=0.000000D+00 E= 8.784328D-01 Symmetry=b2u MO Center= -7.8D-32, 2.7D-18, 2.8D-17, 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 14 Occ=0.000000D+00 E= 9.896814D-01 Symmetry=ag MO Center= -6.6D-19, -3.8D-18, 9.4D-16, 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 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 9 0.178972 1 N pz 23 -0.178972 2 N pz Vector 15 Occ=0.000000D+00 E= 1.046028D+00 Symmetry=b2g MO Center= 7.4D-21, 5.7D-35, -7.3D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.143151 1 N px 21 -1.143151 2 N px 4 -0.730880 1 N px 18 0.730880 2 N px Vector 16 Occ=0.000000D+00 E= 1.046028D+00 Symmetry=b3g MO Center= 3.8D-45, 5.0D-26, 4.2D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.143151 1 N py 22 -1.143151 2 N py 5 -0.730880 1 N py 19 0.730880 2 N py Vector 17 Occ=0.000000D+00 E= 1.110349D+00 Symmetry=b1u MO Center= 4.4D-18, -2.7D-17, 1.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.763251 1 N pz 20 0.763251 2 N pz 9 -0.361336 1 N pz 23 -0.361336 2 N pz 3 0.323670 1 N s 17 -0.323670 2 N s 12 -0.224129 1 N d 0 26 0.224129 2 N d 0 2 -0.185374 1 N s 16 0.185374 2 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 31.378880051634 0.000000000000 0.000000000000 0.000000000000 31.378880051634 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 -7.597427 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 -7.597427 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.682683 0.000000 15.686000 Parallel integral file used 2 records with 0 large values Four-Index Transformation ------------------------- Number of basis functions: 28 Number of shells: 12 Number of occupied orbitals: 7 Number of occ. correlated orbitals: 5 Block length: 16 Superscript MO index range: 3 - 7 Subscript MO index range: 3 - 28 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ Reference energy: -108.949519489918245 MP2 Corr. energy: -0.313220655425927 Total MP2 energy: -109.262740145344168 **************************************************************************** the segmented parallel ccsd program: 2 nodes **************************************************************************** level of theory ccsd number of core 2 number of occupied 5 number of virtual 21 number of deleted 0 total functions 28 number of shells 12 basis label 566 ***** ccsd parameters ***** iprt = 0 convi = 0.100E-07 maxit = 20 mxvec = 5 memory 26211692 Restarting from old vector in ./n2.t2 ------------------------------------------------------------------------- iter correlation delta rms T2 Non-T2 Main energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 1 -0.3143702804 -3.144D-01 9.439D-03 0.20 0.00 0.16 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 2 -0.3142620548 1.082D-04 3.808D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 3 -0.3143559815 -9.393D-05 3.531D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 4 -0.3143613274 -5.346D-06 6.615D-05 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 5 -0.3143714948 -1.017D-05 9.040D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 6 -0.3143726387 -1.144D-06 1.470D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 7 -0.3143729224 -2.837D-07 7.492D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 8 -0.3143729858 -6.341D-08 1.155D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 9 -0.3143730066 -2.079D-08 8.913D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 10 -0.3143730077 -1.108D-09 1.233D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 11 -0.3143730077 -2.136D-11 2.315D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- Reference energy: -108.949519489918245 CCSD corr. energy: -0.314373007699686 Total CCSD energy: -109.263892497617931 -------------------------------- Spin Component Scaled (SCS) CCSD -------------------------------- Same spin contribution: -0.067445250902316 Same spin scaling factor: 1.130000000000000 Opposite spin contribution: -0.246927756797369 Opposite spin scaling fact.: 1.270000000000000 SCS-CCSD correlation energy: -0.389811384652276 Total SCS-CCSD energy: -109.339330874570521 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o aoccsd 1 0.01 0.01 0.01 0.01 0.00 iterdrv 1 0.03 0.03 0.03 0.03 0.00 pampt 11 0.06 0.06 0.06 0.06 0.00 t2pm 11 0.10 0.10 0.10 0.10 0.00 sxy 11 0.02 0.02 0.02 0.02 0.00 ints 3042 0.13 0.13 0.14 0.14 0.00 f_write 78 0.00 0.00 0.00 0.00 0.00 t2eri 429 0.08 0.08 0.08 0.08 0.00 idx2 429 0.12 0.12 0.12 0.12 0.00 idx34 11 0.01 0.01 0.01 0.01 0.00 ht2pm 11 0.06 0.06 0.06 0.06 0.00 itm 11 0.21 0.21 0.21 0.21 0.00 pdiis 11 0.01 0.01 0.01 0.01 0.00 r_read 390 0.00 0.00 0.00 0.00 0.00 Total 0.84 0.84 0.84 0.84 0.00 step 1 energy -109.26389250 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 20.4s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 20.4s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9140 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 -108.9528632077 2.46D-02 1.19D-02 18.7 2 -108.9529077507 4.81D-04 2.00D-04 18.7 3 -108.9529077642 3.04D-08 1.78D-08 18.8 4 -108.9529077642 4.06D-10 2.21D-10 18.8 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 = -108.952907764198 One-electron energy = -193.920399038950 Two-electron energy = 61.508167090842 Nuclear repulsion energy = 23.459324183910 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Final eigenvalues ----------------- 1 1 -15.6888 2 -15.6856 3 -1.4656 4 -0.7766 5 -0.6049 6 -0.6049 7 -0.6256 8 0.1716 9 0.1716 10 0.5922 11 0.8229 12 0.8744 13 0.8744 14 0.9914 15 1.0493 16 1.0493 17 1.1328 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568559D+01 Symmetry=b1u MO Center= -1.1D-23, 1.6D-23, 3.2D-17, 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 Vector 3 Occ=2.000000D+00 E=-1.465591D+00 Symmetry=ag MO Center= -1.4D-20, -3.2D-20, 3.5D-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 Vector 4 Occ=2.000000D+00 E=-7.765683D-01 Symmetry=b1u MO Center= -5.4D-38, 1.3D-35, -5.7D-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 2 0.328616 1 N s 16 -0.328616 2 N s 6 -0.214448 1 N pz 20 -0.214448 2 N pz Vector 5 Occ=2.000000D+00 E=-6.049410D-01 Symmetry=b3u MO Center= -1.4D-18, -1.3D-30, 8.7D-18, 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=-6.049410D-01 Symmetry=b2u MO Center= -5.3D-31, -3.8D-18, 5.0D-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= 5.5D-20, 1.3D-19, 4.3D-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 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= 1.716279D-01 Symmetry=b2g MO Center= 2.6D-19, -3.1D-33, -2.9D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.670905 1 N px 21 -0.670905 2 N px 4 0.428674 1 N px 18 -0.428674 2 N px Vector 9 Occ=0.000000D+00 E= 1.716279D-01 Symmetry=b3g MO Center= 9.1D-34, -1.3D-18, 9.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.670905 1 N py 22 -0.670905 2 N py 5 0.428674 1 N py 19 -0.428674 2 N py Vector 10 Occ=0.000000D+00 E= 5.921511D-01 Symmetry=b1u MO Center= 5.4D-20, -1.2D-19, -8.3D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.849605 1 N s 17 -3.849605 2 N s 9 2.597574 1 N pz 23 2.597574 2 N pz 2 0.169634 1 N s 16 -0.169634 2 N s Vector 11 Occ=0.000000D+00 E= 8.229245D-01 Symmetry=ag MO Center= 2.1D-18, 4.9D-18, -2.8D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.940671 1 N pz 23 -0.940671 2 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 Vector 12 Occ=0.000000D+00 E= 8.743586D-01 Symmetry=b3u MO Center= 1.7D-21, -1.3D-31, -1.2D-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 13 Occ=0.000000D+00 E= 8.743586D-01 Symmetry=b2u MO Center= -5.7D-32, 2.7D-18, 3.6D-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 Vector 14 Occ=0.000000D+00 E= 9.913501D-01 Symmetry=ag MO Center= -6.7D-19, -3.8D-18, 3.9D-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 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 9 0.180843 1 N pz 23 -0.180843 2 N pz Vector 15 Occ=0.000000D+00 E= 1.049309D+00 Symmetry=b2g MO Center= -1.7D-26, -2.6D-43, -1.0D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 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 16 Occ=0.000000D+00 E= 1.049309D+00 Symmetry=b3g MO Center= -1.4D-35, 6.1D-20, 7.0D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.152489 1 N py 22 -1.152489 2 N py 5 -0.732077 1 N py 19 0.732077 2 N py Vector 17 Occ=0.000000D+00 E= 1.132757D+00 Symmetry=b1u MO Center= 4.5D-18, -2.8D-17, 1.4D-15, 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 3 0.533462 1 N s 17 -0.533462 2 N s 9 -0.247438 1 N pz 23 -0.247438 2 N pz 12 -0.228451 1 N d 0 26 0.228451 2 N d 0 2 -0.211691 1 N s 16 0.211691 2 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 30.546005849931 0.000000000000 0.000000000000 0.000000000000 30.546005849931 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 2.12 1.07 0.06 2 N 7 7.00 2.00 0.86 0.89 2.12 1.07 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 -7.559191 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 -7.559191 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.672440 0.000000 15.269655 Parallel integral file used 2 records with 0 large values Four-Index Transformation ------------------------- Number of basis functions: 28 Number of shells: 12 Number of occupied orbitals: 7 Number of occ. correlated orbitals: 5 Block length: 16 Superscript MO index range: 3 - 7 Subscript MO index range: 3 - 28 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ Reference energy: -108.952907764198301 MP2 Corr. energy: -0.308601220339883 Total MP2 energy: -109.261508984538182 **************************************************************************** the segmented parallel ccsd program: 2 nodes **************************************************************************** level of theory ccsd number of core 2 number of occupied 5 number of virtual 21 number of deleted 0 total functions 28 number of shells 12 basis label 566 ***** ccsd parameters ***** iprt = 0 convi = 0.100E-07 maxit = 20 mxvec = 5 memory 26211692 Restarting from old vector in ./n2.t2 ------------------------------------------------------------------------- iter correlation delta rms T2 Non-T2 Main energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 1 -0.3109868514 -3.110D-01 9.381D-03 0.20 0.00 0.16 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 2 -0.3110802536 -9.340D-05 4.064D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 3 -0.3109937892 8.646D-05 3.206D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 4 -0.3109875884 6.201D-06 6.184D-05 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 5 -0.3109782679 9.321D-06 9.155D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 6 -0.3109772467 1.021D-06 9.036D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 7 -0.3109769820 2.647D-07 6.802D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 8 -0.3109769260 5.601D-08 5.641D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 9 -0.3109769071 1.888D-08 7.684D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 10 -0.3109769062 9.136D-10 1.109D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 11 -0.3109769061 4.648D-11 1.993D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- Reference energy: -108.952907764198301 CCSD corr. energy: -0.310976906127849 Total CCSD energy: -109.263884670326149 -------------------------------- Spin Component Scaled (SCS) CCSD -------------------------------- Same spin contribution: -0.066951409768018 Same spin scaling factor: 1.130000000000000 Opposite spin contribution: -0.244025496359831 Opposite spin scaling fact.: 1.270000000000000 SCS-CCSD correlation energy: -0.385567473414846 Total SCS-CCSD energy: -109.338475237613153 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o aoccsd 1 0.01 0.01 0.01 0.01 0.00 iterdrv 1 0.03 0.03 0.03 0.03 0.00 pampt 11 0.06 0.06 0.06 0.06 0.00 t2pm 11 0.10 0.10 0.10 0.10 0.00 sxy 11 0.02 0.02 0.02 0.02 0.00 ints 3042 0.13 0.13 0.14 0.14 0.00 f_write 78 0.00 0.00 0.00 0.00 0.00 t2eri 429 0.08 0.08 0.08 0.08 0.00 idx2 429 0.11 0.11 0.12 0.12 0.00 idx34 11 0.01 0.01 0.01 0.01 0.00 ht2pm 11 0.06 0.06 0.06 0.06 0.00 itm 11 0.21 0.21 0.21 0.21 0.00 pdiis 11 0.01 0.01 0.01 0.01 0.00 r_read 390 0.00 0.00 0.00 0.00 0.00 Total 0.84 0.84 0.84 0.84 0.00 step -1 energy -109.26388467 gradient -0.000391 CCSD ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 n 0.000000 0.000000 -1.051432 0.000000 0.000000 0.000277 2 n 0.000000 0.000000 1.051432 0.000000 0.000000 -0.000277 Deleting state for ccsd with suffix numg ./n2.movecs Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -109.26404239 -2.5D-07 0.00028 0.00028 0.00015 0.00026 21.7 ok ok ok ok 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 1.11279 -0.00028 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -109.26404239 -2.5D-07 0.00028 0.00028 0.00015 0.00026 21.7 ok ok ok ok 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 1.11279 -0.00028 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 -0.55639386 2 n 7.0000 0.00000000 0.00000000 0.55639386 Atomic Mass ----------- n 14.003070 Effective nuclear repulsion energy (a.u.) 23.3015560321 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 Final and change from initial internal coordinates -------------------------------------------------- Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.11279 -0.01707 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 n | 1 n | 2.10286 | 1.11279 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== Task times cpu: 13.4s wall: 14.4s NWChem Input Module ------------------- NWChem Geometry Optimization ---------------------------- maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 1.0D-07 maximum number of steps (nptopt) = 20 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = autoz ------------------- Energy Minimization ------------------- Names of Z-matrix variables 1 Variables with the same non-blank name are constrained to be equal Using old Hessian from previous optimization -------- Step 0 -------- 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 -0.55639386 2 n 7.0000 0.00000000 0.00000000 0.55639386 Atomic Mass ----------- n 14.003070 Effective nuclear repulsion energy (a.u.) 23.3015560321 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 Numerical Gradients Module --------------------------------- No. of totally-symmetric internal modes = 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 21.8s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9140 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 -108.9513714288 2.35D-10 1.22D-10 20.0 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 = -108.951371428800 One-electron energy = -193.612048331229 Two-electron energy = 61.359120870313 Nuclear repulsion energy = 23.301556032115 Time for solution = 0.2s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Final eigenvalues ----------------- 1 1 -15.6912 2 -15.6881 3 -1.4601 4 -0.7790 5 -0.6018 6 -0.6018 7 -0.6249 8 0.1677 9 0.1677 10 0.5896 11 0.8257 12 0.8764 13 0.8764 14 0.9905 15 1.0476 16 1.0476 17 1.1215 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568808D+01 Symmetry=b1u MO Center= 5.5D-24, -8.0D-24, -3.4D-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 Vector 3 Occ=2.000000D+00 E=-1.460099D+00 Symmetry=ag MO Center= -8.7D-21, -2.0D-20, -1.6D-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 3 0.197941 1 N s 17 0.197941 2 N s Vector 4 Occ=2.000000D+00 E=-7.789799D-01 Symmetry=b1u MO Center= 3.1D-21, -1.0D-20, -1.3D-16, 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 2 0.329764 1 N s 16 -0.329764 2 N s 6 -0.212970 1 N pz 20 -0.212970 2 N pz Vector 5 Occ=2.000000D+00 E=-6.018244D-01 Symmetry=b3u MO Center= -1.4D-18, -1.4D-30, -1.4D-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=-6.018244D-01 Symmetry=b2u MO Center= -5.2D-31, -3.8D-18, 1.0D-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=-6.248954D-01 Symmetry=ag MO Center= 3.8D-20, 8.7D-20, 1.1D-16, 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 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= 1.677100D-01 Symmetry=b2g MO Center= 2.9D-19, -3.2D-33, 4.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.664640 1 N px 21 -0.664640 2 N px 4 0.429553 1 N px 18 -0.429553 2 N px Vector 9 Occ=0.000000D+00 E= 1.677100D-01 Symmetry=b3g MO Center= 8.9D-34, -1.4D-18, -1.1D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.664640 1 N py 22 -0.664640 2 N py 5 0.429553 1 N py 19 -0.429553 2 N py Vector 10 Occ=0.000000D+00 E= 5.895809D-01 Symmetry=b1u MO Center= 3.5D-20, -7.6D-20, 3.0D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.759120 1 N s 17 -3.759120 2 N s 9 2.561940 1 N pz 23 2.561940 2 N pz 2 0.170607 1 N s 16 -0.170607 2 N s Vector 11 Occ=0.000000D+00 E= 8.257307D-01 Symmetry=ag MO Center= 2.1D-18, 4.9D-18, -6.2D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.935534 1 N pz 23 -0.935534 2 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 Vector 12 Occ=0.000000D+00 E= 8.764184D-01 Symmetry=b3u MO Center= 1.8D-21, -6.0D-32, -2.0D-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 Vector 13 Occ=0.000000D+00 E= 8.764184D-01 Symmetry=b2u MO Center= -6.7D-32, 2.7D-18, 8.7D-19, 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 14 Occ=0.000000D+00 E= 9.905014D-01 Symmetry=ag MO Center= -6.7D-19, -3.8D-18, 6.3D-16, 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 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 9 0.180024 1 N pz 23 -0.180024 2 N pz Vector 15 Occ=0.000000D+00 E= 1.047648D+00 Symmetry=b2g MO Center= 5.6D-24, -1.6D-45, 7.8D-18, 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 4 -0.731483 1 N px 18 0.731483 2 N px Vector 16 Occ=0.000000D+00 E= 1.047648D+00 Symmetry=b3g MO Center= 5.6D-37, -2.3D-21, -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 5 -0.731483 1 N py 19 0.731483 2 N py Vector 17 Occ=0.000000D+00 E= 1.121469D+00 Symmetry=b1u MO Center= 4.5D-18, -2.7D-17, 1.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.761012 1 N pz 20 0.761012 2 N pz 3 0.425921 1 N s 17 -0.425921 2 N s 9 -0.305217 1 N pz 23 -0.305217 2 N pz 12 -0.226337 1 N d 0 26 0.226337 2 N d 0 2 -0.198095 1 N s 16 0.198095 2 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 30.961042643782 0.000000000000 0.000000000000 0.000000000000 30.961042643782 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 2.11 1.07 0.06 2 N 7 7.00 2.00 0.86 0.89 2.11 1.07 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 -7.578403 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 -7.578403 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.677707 0.000000 15.477127 Parallel integral file used 2 records with 0 large values Four-Index Transformation ------------------------- Number of basis functions: 28 Number of shells: 12 Number of occupied orbitals: 7 Number of occ. correlated orbitals: 5 Block length: 16 Superscript MO index range: 3 - 7 Subscript MO index range: 3 - 28 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ Reference energy: -108.951371428800343 MP2 Corr. energy: -0.310896854294748 Total MP2 energy: -109.262268283095096 **************************************************************************** the segmented parallel ccsd program: 2 nodes **************************************************************************** level of theory ccsd(t) number of core 2 number of occupied 5 number of virtual 21 number of deleted 0 total functions 28 number of shells 12 basis label 566 ***** ccsd parameters ***** iprt = 0 convi = 0.100E-07 maxit = 20 mxvec = 5 memory 26211692 Restarting from old vector in ./n2.t2 ------------------------------------------------------------------------- iter correlation delta rms T2 Non-T2 Main energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 1 -0.3126709561 -3.127D-01 1.313D-09 0.20 0.00 0.16 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 2 -0.3126709561 4.185D-11 3.268D-10 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- Reference energy: -108.951371428800343 CCSD corr. energy: -0.312670956078204 Total CCSD energy: -109.264042384878550 -------------------------------- Spin Component Scaled (SCS) CCSD -------------------------------- Same spin contribution: -0.067199426244272 Same spin scaling factor: 1.130000000000000 Opposite spin contribution: -0.245471529833932 Opposite spin scaling fact.: 1.270000000000000 SCS-CCSD correlation energy: -0.387684194545121 Total SCS-CCSD energy: -109.339055623345459 memory 26211692 *********triples calculation********* nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 memory available/node 26211564 total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 number of occupied per triples pass 5 number of triples passes 1 commencing integral evaluation 1 at 22.47 symmetry use T commencing triples evaluation - blocking 1 Time for integral evaluation pass 1 0.19 Time for triples evaluation pass 1 0.09 pseudo-e(mp4) -0.13077210144417E-01 pseudo-e(mp5) 0.73653420418017E-03 e(t) -0.12340675940236E-01 -------------- CCSD(T) Energy -------------- Reference energy: -108.951371428800343 CCSD corr. energy: -0.312670956078204 T(CCSD) corr. energy: -0.013077210144417 Total CCSD+T(CCSD) energy: -109.277119595022967 CCSD corr. energy: -0.312670956078204 (T) corr. energy: -0.012340675940236 Total CCSD(T) energy: -109.276383060818787 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o aoccsd 1 0.01 0.01 0.01 0.01 0.00 iterdrv 1 0.02 0.02 0.02 0.02 0.00 pampt 2 0.01 0.01 0.01 0.01 0.00 t2pm 2 0.02 0.02 0.02 0.02 0.00 sxy 2 0.01 0.00 0.01 0.01 0.00 ints 3042 0.13 0.13 0.14 0.14 0.00 f_write 78 0.00 0.00 0.00 0.00 0.00 t2eri 78 0.02 0.01 0.01 0.02 0.00 idx2 78 0.02 0.02 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 0.04 0.04 0.04 0.04 0.00 pdiis 2 0.00 0.00 0.00 0.00 0.00 r_read 39 0.00 0.00 0.00 0.00 0.00 triples 1 0.20 0.20 0.20 0.20 0.00 trpdrv 1 0.04 0.04 0.04 0.04 0.00 dovvv 1560 0.02 0.02 0.02 0.02 0.00 doooo 1560 0.01 0.01 0.01 0.01 0.00 tengy 1300 0.01 0.01 0.01 0.01 0.00 Total 0.57 0.57 0.57 0.57 0.00 Reference energy -109.27638306 Saving state for ccsd(t) with suffix numg ./n2.movecs ./n2.t2 Finite difference step 1.00000D-02 Use five point formula F 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 22.8s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 22.8s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9140 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 -108.9494755358 2.43D-02 1.17D-02 21.0 2 -108.9495194776 4.80D-04 2.07D-04 21.0 3 -108.9495194899 2.08D-07 8.62D-08 21.0 4 -108.9495194899 8.08D-10 3.44D-10 21.1 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 movecs_lock 22 21 movecs_lock 21 22 movecs_lock 27 26 movecs_lock 26 27 Final RHF results ------------------ Total SCF energy = -108.949519489918 One-electron energy = -193.307175611855 Two-electron energy = 61.211760379279 Nuclear repulsion energy = 23.145895742658 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Final eigenvalues ----------------- 1 1 -15.6935 2 -15.6906 3 -1.4546 4 -0.7814 5 -0.5987 6 -0.5987 7 -0.6242 8 0.1638 9 0.1638 10 0.5869 11 0.8286 12 0.8784 13 0.8784 14 0.9897 15 1.0460 16 1.0460 17 1.1103 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569056D+01 Symmetry=b1u MO Center= 2.1D-23, -3.2D-23, 4.5D-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 Vector 3 Occ=2.000000D+00 E=-1.454632D+00 Symmetry=ag MO Center= -3.8D-21, -8.9D-21, 3.3D-17, 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 Vector 4 Occ=2.000000D+00 E=-7.813776D-01 Symmetry=b1u MO Center= -9.4D-38, -1.8D-36, -1.2D-16, 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 2 0.330902 1 N s 16 -0.330902 2 N s 6 -0.211481 1 N pz 20 -0.211481 2 N pz Vector 5 Occ=2.000000D+00 E=-5.987492D-01 Symmetry=b3u MO Center= -1.4D-18, -1.4D-30, 3.5D-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=-5.987492D-01 Symmetry=b2u MO Center= -5.2D-31, -3.7D-18, -3.6D-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= 1.4D-36, 8.6D-34, 4.2D-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 3 -0.325723 1 N s 17 -0.325723 2 N s 9 0.215969 1 N pz 23 -0.215969 2 N pz Vector 8 Occ=0.000000D+00 E= 1.638298D-01 Symmetry=b2g MO Center= 3.3D-19, -3.2D-33, 1.2D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.658521 1 N px 21 -0.658521 2 N px 4 0.430404 1 N px 18 -0.430404 2 N px Vector 9 Occ=0.000000D+00 E= 1.638298D-01 Symmetry=b3g MO Center= 8.8D-34, -1.5D-18, 2.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.658521 1 N py 22 -0.658521 2 N py 5 0.430404 1 N py 19 -0.430404 2 N py Vector 10 Occ=0.000000D+00 E= 5.868755D-01 Symmetry=b1u MO Center= 2.0D-20, -4.7D-20, -5.1D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.669907 1 N s 17 -3.669907 2 N s 9 2.526080 1 N pz 23 2.526080 2 N pz 2 0.171625 1 N s 16 -0.171625 2 N s Vector 11 Occ=0.000000D+00 E= 8.285536D-01 Symmetry=ag MO Center= 2.1D-18, 4.9D-18, 7.0D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.930535 1 N pz 23 -0.930535 2 N pz 6 -0.470662 1 N pz 20 0.470662 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 Vector 12 Occ=0.000000D+00 E= 8.784328D-01 Symmetry=b3u MO Center= 2.9D-22, 7.1D-32, 1.6D-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 13 Occ=0.000000D+00 E= 8.784328D-01 Symmetry=b2u MO Center= -7.8D-32, 2.8D-18, -8.7D-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 14 Occ=0.000000D+00 E= 9.896814D-01 Symmetry=ag MO Center= -6.6D-19, -3.8D-18, 9.2D-16, 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 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 9 0.178972 1 N pz 23 -0.178972 2 N pz Vector 15 Occ=0.000000D+00 E= 1.046028D+00 Symmetry=b2g MO Center= 2.1D-21, 5.7D-35, -7.8D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.143151 1 N px 21 -1.143151 2 N px 4 -0.730880 1 N px 18 0.730880 2 N px Vector 16 Occ=0.000000D+00 E= 1.046028D+00 Symmetry=b3g MO Center= 1.6D-35, -4.9D-20, 3.5D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.143151 1 N py 22 -1.143151 2 N py 5 -0.730880 1 N py 19 0.730880 2 N py Vector 17 Occ=0.000000D+00 E= 1.110349D+00 Symmetry=b1u MO Center= 4.4D-18, -2.7D-17, 2.1D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.763251 1 N pz 20 0.763251 2 N pz 9 -0.361336 1 N pz 23 -0.361336 2 N pz 3 0.323670 1 N s 17 -0.323670 2 N s 12 -0.224129 1 N d 0 26 0.224129 2 N d 0 2 -0.185374 1 N s 16 0.185374 2 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 31.378880051634 0.000000000000 0.000000000000 0.000000000000 31.378880051634 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 -7.597427 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 -7.597427 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.682683 0.000000 15.686000 Parallel integral file used 2 records with 0 large values Four-Index Transformation ------------------------- Number of basis functions: 28 Number of shells: 12 Number of occupied orbitals: 7 Number of occ. correlated orbitals: 5 Block length: 16 Superscript MO index range: 3 - 7 Subscript MO index range: 3 - 28 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ Reference energy: -108.949519489918274 MP2 Corr. energy: -0.313220655425927 Total MP2 energy: -109.262740145344196 **************************************************************************** the segmented parallel ccsd program: 2 nodes **************************************************************************** level of theory ccsd(t) number of core 2 number of occupied 5 number of virtual 21 number of deleted 0 total functions 28 number of shells 12 basis label 566 ***** ccsd parameters ***** iprt = 0 convi = 0.100E-07 maxit = 20 mxvec = 5 memory 26211692 Restarting from old vector in ./n2.t2 ------------------------------------------------------------------------- iter correlation delta rms T2 Non-T2 Main energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 1 -0.3143702804 -3.144D-01 9.439D-03 0.20 0.00 0.16 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 2 -0.3142620548 1.082D-04 3.808D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 3 -0.3143559816 -9.393D-05 3.531D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 4 -0.3143613274 -5.346D-06 6.615D-05 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 5 -0.3143714948 -1.017D-05 9.040D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 6 -0.3143726387 -1.144D-06 1.470D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 7 -0.3143729224 -2.837D-07 7.492D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 8 -0.3143729858 -6.341D-08 1.155D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 9 -0.3143730066 -2.079D-08 8.913D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 10 -0.3143730077 -1.108D-09 1.233D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 11 -0.3143730077 -2.136D-11 2.315D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- Reference energy: -108.949519489918274 CCSD corr. energy: -0.314373007699686 Total CCSD energy: -109.263892497617960 -------------------------------- Spin Component Scaled (SCS) CCSD -------------------------------- Same spin contribution: -0.067445250902316 Same spin scaling factor: 1.130000000000000 Opposite spin contribution: -0.246927756797370 Opposite spin scaling fact.: 1.270000000000000 SCS-CCSD correlation energy: -0.389811384652277 Total SCS-CCSD energy: -109.339330874570550 memory 26211692 *********triples calculation********* nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 memory available/node 26211564 total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 number of occupied per triples pass 5 number of triples passes 1 commencing integral evaluation 1 at 24.13 symmetry use T commencing triples evaluation - blocking 1 Time for integral evaluation pass 1 0.19 Time for triples evaluation pass 1 0.09 pseudo-e(mp4) -0.13354839302420E-01 pseudo-e(mp5) 0.76989539905075E-03 e(t) -0.12584943903369E-01 -------------- CCSD(T) Energy -------------- Reference energy: -108.949519489918274 CCSD corr. energy: -0.314373007699686 T(CCSD) corr. energy: -0.013354839302420 Total CCSD+T(CCSD) energy: -109.277247336920382 CCSD corr. energy: -0.314373007699686 (T) corr. energy: -0.012584943903369 Total CCSD(T) energy: -109.276477441521322 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o aoccsd 1 0.01 0.01 0.01 0.01 0.00 iterdrv 1 0.03 0.03 0.03 0.03 0.00 pampt 11 0.06 0.06 0.06 0.06 0.00 t2pm 11 0.10 0.10 0.10 0.10 0.00 sxy 11 0.02 0.02 0.02 0.02 0.00 ints 3042 0.13 0.13 0.14 0.14 0.00 f_write 78 0.00 0.00 0.00 0.00 0.00 t2eri 429 0.08 0.08 0.08 0.08 0.00 idx2 429 0.12 0.12 0.12 0.12 0.00 idx34 11 0.01 0.01 0.01 0.01 0.00 ht2pm 11 0.06 0.06 0.06 0.06 0.00 itm 11 0.21 0.21 0.21 0.21 0.00 pdiis 11 0.01 0.01 0.01 0.01 0.00 r_read 390 0.00 0.00 0.00 0.00 0.00 triples 1 0.20 0.20 0.20 0.20 0.00 trpdrv 1 0.04 0.04 0.04 0.04 0.00 dovvv 1590 0.02 0.02 0.02 0.02 0.00 doooo 1590 0.01 0.01 0.01 0.01 0.00 tengy 1325 0.01 0.01 0.01 0.01 0.00 Total 1.12 1.12 1.12 1.12 0.00 step 1 energy -109.27647744 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 24.4s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 24.4s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9140 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 -108.9528632077 2.46D-02 1.19D-02 22.5 2 -108.9529077507 4.81D-04 2.00D-04 22.5 3 -108.9529077642 3.04D-08 1.78D-08 22.6 4 -108.9529077642 4.06D-10 2.21D-10 22.6 movecs_lock 7 5 movecs_lock 5 7 movecs_lock 9 8 movecs_lock 8 9 movecs_lock 27 26 movecs_lock 26 27 Final RHF results ------------------ Total SCF energy = -108.952907764198 One-electron energy = -193.920399038950 Two-electron energy = 61.508167090842 Nuclear repulsion energy = 23.459324183910 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Final eigenvalues ----------------- 1 1 -15.6888 2 -15.6856 3 -1.4656 4 -0.7766 5 -0.6049 6 -0.6049 7 -0.6256 8 0.1716 9 0.1716 10 0.5922 11 0.8229 12 0.8744 13 0.8744 14 0.9914 15 1.0493 16 1.0493 17 1.1328 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568559D+01 Symmetry=b1u MO Center= -1.1D-23, 1.6D-23, 2.8D-17, 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 Vector 3 Occ=2.000000D+00 E=-1.465591D+00 Symmetry=ag MO Center= -1.4D-20, -3.2D-20, 5.2D-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 3 0.196011 1 N s 17 0.196011 2 N s Vector 4 Occ=2.000000D+00 E=-7.765683D-01 Symmetry=b1u MO Center= 3.7D-21, -1.3D-20, -7.0D-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 2 0.328616 1 N s 16 -0.328616 2 N s 6 -0.214448 1 N pz 20 -0.214448 2 N pz Vector 5 Occ=2.000000D+00 E=-6.049410D-01 Symmetry=b3u MO Center= -1.4D-18, -1.3D-30, 1.2D-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=-6.049410D-01 Symmetry=b2u MO Center= -5.3D-31, -3.8D-18, 3.3D-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= 5.5D-20, 1.3D-19, 4.9D-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 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= 1.716279D-01 Symmetry=b2g MO Center= 2.6D-19, -3.1D-33, 1.7D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.670905 1 N px 21 -0.670905 2 N px 4 0.428674 1 N px 18 -0.428674 2 N px Vector 9 Occ=0.000000D+00 E= 1.716279D-01 Symmetry=b3g MO Center= 9.1D-34, -1.3D-18, -8.8D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.670905 1 N py 22 -0.670905 2 N py 5 0.428674 1 N py 19 -0.428674 2 N py Vector 10 Occ=0.000000D+00 E= 5.921511D-01 Symmetry=b1u MO Center= 5.4D-20, -1.2D-19, -7.4D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.849605 1 N s 17 -3.849605 2 N s 9 2.597574 1 N pz 23 2.597574 2 N pz 2 0.169634 1 N s 16 -0.169634 2 N s Vector 11 Occ=0.000000D+00 E= 8.229245D-01 Symmetry=ag MO Center= 2.1D-18, 4.9D-18, 4.9D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.940671 1 N pz 23 -0.940671 2 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 Vector 12 Occ=0.000000D+00 E= 8.743586D-01 Symmetry=b3u MO Center= 5.0D-21, -1.3D-31, 1.3D-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 13 Occ=0.000000D+00 E= 8.743586D-01 Symmetry=b2u MO Center= -5.7D-32, 2.7D-18, 1.4D-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 Vector 14 Occ=0.000000D+00 E= 9.913501D-01 Symmetry=ag MO Center= -6.7D-19, -3.8D-18, -7.3D-17, 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 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 9 0.180843 1 N pz 23 -0.180843 2 N pz Vector 15 Occ=0.000000D+00 E= 1.049309D+00 Symmetry=b2g MO Center= 3.0D-24, -2.6D-43, 1.1D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 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 16 Occ=0.000000D+00 E= 1.049309D+00 Symmetry=b3g MO Center= -1.4D-35, 6.1D-20, -6.3D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.152489 1 N py 22 -1.152489 2 N py 5 -0.732077 1 N py 19 0.732077 2 N py Vector 17 Occ=0.000000D+00 E= 1.132757D+00 Symmetry=b1u MO Center= 4.5D-18, -2.8D-17, 1.9D-15, 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 3 0.533462 1 N s 17 -0.533462 2 N s 9 -0.247438 1 N pz 23 -0.247438 2 N pz 12 -0.228451 1 N d 0 26 0.228451 2 N d 0 2 -0.211691 1 N s 16 0.211691 2 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 30.546005849931 0.000000000000 0.000000000000 0.000000000000 30.546005849931 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 2.12 1.07 0.06 2 N 7 7.00 2.00 0.86 0.89 2.12 1.07 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 -7.559191 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 -7.559191 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.672440 0.000000 15.269655 Parallel integral file used 2 records with 0 large values Four-Index Transformation ------------------------- Number of basis functions: 28 Number of shells: 12 Number of occupied orbitals: 7 Number of occ. correlated orbitals: 5 Block length: 16 Superscript MO index range: 3 - 7 Subscript MO index range: 3 - 28 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ Reference energy: -108.952907764198301 MP2 Corr. energy: -0.308601220339884 Total MP2 energy: -109.261508984538182 **************************************************************************** the segmented parallel ccsd program: 2 nodes **************************************************************************** level of theory ccsd(t) number of core 2 number of occupied 5 number of virtual 21 number of deleted 0 total functions 28 number of shells 12 basis label 566 ***** ccsd parameters ***** iprt = 0 convi = 0.100E-07 maxit = 20 mxvec = 5 memory 26211692 Restarting from old vector in ./n2.t2 ------------------------------------------------------------------------- iter correlation delta rms T2 Non-T2 Main energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 1 -0.3109868514 -3.110D-01 9.381D-03 0.20 0.00 0.16 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 2 -0.3110802536 -9.340D-05 4.064D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 3 -0.3109937892 8.646D-05 3.206D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 4 -0.3109875884 6.201D-06 6.184D-05 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 5 -0.3109782679 9.321D-06 9.155D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 6 -0.3109772467 1.021D-06 9.036D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 7 -0.3109769820 2.647D-07 6.802D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 8 -0.3109769260 5.601D-08 5.642D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 9 -0.3109769071 1.888D-08 7.684D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 10 -0.3109769062 9.136D-10 1.109D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 11 -0.3109769061 4.648D-11 1.993D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- Reference energy: -108.952907764198301 CCSD corr. energy: -0.310976906127850 Total CCSD energy: -109.263884670326149 -------------------------------- Spin Component Scaled (SCS) CCSD -------------------------------- Same spin contribution: -0.066951409768019 Same spin scaling factor: 1.130000000000000 Opposite spin contribution: -0.244025496359831 Opposite spin scaling fact.: 1.270000000000000 SCS-CCSD correlation energy: -0.385567473414846 Total SCS-CCSD energy: -109.338475237613153 memory 26211692 *********triples calculation********* nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 memory available/node 26211564 total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 number of occupied per triples pass 5 number of triples passes 1 commencing integral evaluation 1 at 25.79 symmetry use T commencing triples evaluation - blocking 1 Time for integral evaluation pass 1 0.19 Time for triples evaluation pass 1 0.09 pseudo-e(mp4) -0.12804843189124E-01 pseudo-e(mp5) 0.70425590375220E-03 e(t) -0.12100587285371E-01 -------------- CCSD(T) Energy -------------- Reference energy: -108.952907764198301 CCSD corr. energy: -0.310976906127850 T(CCSD) corr. energy: -0.012804843189124 Total CCSD+T(CCSD) energy: -109.276689513515279 CCSD corr. energy: -0.310976906127850 (T) corr. energy: -0.012100587285371 Total CCSD(T) energy: -109.275985257611524 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o aoccsd 1 0.01 0.01 0.01 0.01 0.00 iterdrv 1 0.03 0.03 0.03 0.03 0.00 pampt 11 0.06 0.06 0.06 0.06 0.00 t2pm 11 0.10 0.10 0.10 0.10 0.00 sxy 11 0.02 0.02 0.02 0.02 0.00 ints 3042 0.13 0.13 0.14 0.14 0.00 f_write 78 0.00 0.00 0.00 0.00 0.00 t2eri 429 0.08 0.08 0.08 0.08 0.00 idx2 429 0.11 0.11 0.11 0.12 0.00 idx34 11 0.01 0.01 0.01 0.01 0.00 ht2pm 11 0.06 0.06 0.06 0.06 0.00 itm 11 0.20 0.20 0.20 0.20 0.00 pdiis 11 0.01 0.01 0.01 0.01 0.00 r_read 390 0.00 0.00 0.00 0.00 0.00 triples 1 0.20 0.20 0.20 0.20 0.00 trpdrv 1 0.04 0.04 0.05 0.05 0.00 dovvv 1620 0.02 0.02 0.02 0.02 0.00 doooo 1620 0.01 0.01 0.01 0.01 0.00 tengy 1350 0.01 0.01 0.01 0.01 0.00 Total 1.11 1.11 1.11 1.11 0.00 step -1 energy -109.27598526 gradient -0.024609 CCSD ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 n 0.000000 0.000000 -1.051432 0.000000 0.000000 0.017401 2 n 0.000000 0.000000 1.051432 0.000000 0.000000 -0.017401 Deleting state for ccsd(t) with suffix numg ./n2.movecs @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -109.27638306 0.0D+00 0.01740 0.01740 0.00000 0.00000 26.1 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 1.11279 -0.01740 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 26.1s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 26.1s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9140 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 -108.9498880113 1.94D-02 9.34D-03 24.1 2 -108.9499161155 3.54D-05 1.96D-05 24.1 3 -108.9499161156 1.46D-10 7.30D-11 24.1 movecs_lock 7 5 movecs_lock 5 7 movecs_lock 9 8 movecs_lock 8 9 movecs_lock 22 21 movecs_lock 21 22 movecs_lock 27 26 movecs_lock 26 27 Final RHF results ------------------ Total SCF energy = -108.949916115591 One-electron energy = -193.368152603376 Two-electron energy = 61.241233211108 Nuclear repulsion energy = 23.177003276676 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Final eigenvalues ----------------- 1 1 -15.6931 2 -15.6901 3 -1.4557 4 -0.7809 5 -0.5994 6 -0.5994 7 -0.6244 8 0.1646 9 0.1646 10 0.5874 11 0.8280 12 0.8780 13 0.8780 14 0.9898 15 1.0464 16 1.0464 17 1.1126 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569006D+01 Symmetry=b1u MO Center= 1.8D-23, -2.7D-23, -8.2D-17, 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 Vector 3 Occ=2.000000D+00 E=-1.455728D+00 Symmetry=ag MO Center= -4.8D-21, -1.1D-20, -5.6D-18, 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 3 0.199492 1 N s 17 0.199492 2 N s Vector 4 Occ=2.000000D+00 E=-7.808970D-01 Symmetry=b1u MO Center= -8.9D-38, 1.4D-37, -3.0D-18, 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 2 0.330674 1 N s 16 -0.330674 2 N s 6 -0.211781 1 N pz 20 -0.211781 2 N pz Vector 5 Occ=2.000000D+00 E=-5.993638D-01 Symmetry=b3u MO Center= -1.4D-18, -1.4D-30, 1.4D-17, 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=-5.993638D-01 Symmetry=b2u MO Center= -5.2D-31, -3.8D-18, -4.5D-17, 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=-6.243528D-01 Symmetry=ag MO Center= 2.4D-20, 5.7D-20, -3.1D-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 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= 1.646064D-01 Symmetry=b2g MO Center= 3.2D-19, -3.2D-33, -5.1D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.659739 1 N px 21 -0.659739 2 N px 4 0.430235 1 N px 18 -0.430235 2 N px Vector 9 Occ=0.000000D+00 E= 1.646064D-01 Symmetry=b3g MO Center= 8.8D-34, -1.4D-18, 2.6D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.659739 1 N py 22 -0.659739 2 N py 5 0.430235 1 N py 19 -0.430235 2 N py Vector 10 Occ=0.000000D+00 E= 5.874301D-01 Symmetry=b1u MO Center= 2.3D-20, -5.2D-20, -1.4D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.687732 1 N s 17 -3.687732 2 N s 9 2.533304 1 N pz 23 2.533304 2 N pz 2 0.171417 1 N s 16 -0.171417 2 N s Vector 11 Occ=0.000000D+00 E= 8.279851D-01 Symmetry=ag MO Center= 2.1D-18, 4.9D-18, -6.1D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.931528 1 N pz 23 -0.931528 2 N pz 6 -0.469947 1 N pz 20 0.469947 2 N pz 2 -0.293823 1 N s 16 -0.293823 2 N s 1 -0.153988 1 N s 15 -0.153988 2 N s Vector 12 Occ=0.000000D+00 E= 8.780317D-01 Symmetry=b3u MO Center= 1.9D-21, -3.8D-33, -2.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 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 13 Occ=0.000000D+00 E= 8.780317D-01 Symmetry=b2u MO Center= -7.6D-32, 2.7D-18, 7.8D-18, 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 8 -0.620607 1 N py 22 -0.620607 2 N py Vector 14 Occ=0.000000D+00 E= 9.898438D-01 Symmetry=ag MO Center= -6.6D-19, -3.8D-18, 6.8D-16, 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 3 -0.936329 1 N s 17 -0.936329 2 N s 1 0.428087 1 N s 15 0.428087 2 N s 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= 1.046350D+00 Symmetry=b2g MO Center= -4.2D-21, 6.3D-43, -2.1D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.144079 1 N px 21 -1.144079 2 N px 4 -0.731002 1 N px 18 0.731002 2 N px Vector 16 Occ=0.000000D+00 E= 1.046350D+00 Symmetry=b3g MO Center= 1.3D-35, -4.2D-20, 3.0D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.144079 1 N py 22 -1.144079 2 N py 5 -0.731002 1 N py 19 0.731002 2 N py Vector 17 Occ=0.000000D+00 E= 1.112569D+00 Symmetry=b1u MO Center= 4.5D-18, -2.7D-17, 1.9D-15, 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 -0.350192 1 N pz 23 -0.350192 2 N pz 3 0.343797 1 N s 17 -0.343797 2 N s 12 -0.224579 1 N d 0 26 0.224579 2 N d 0 2 -0.187860 1 N s 16 0.187860 2 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 31.294704845145 0.000000000000 0.000000000000 0.000000000000 31.294704845145 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 -7.593619 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 -7.593619 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.681706 0.000000 15.643922 Parallel integral file used 2 records with 0 large values Four-Index Transformation ------------------------- Number of basis functions: 28 Number of shells: 12 Number of occupied orbitals: 7 Number of occ. correlated orbitals: 5 Block length: 16 Superscript MO index range: 3 - 7 Subscript MO index range: 3 - 28 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ Reference energy: -108.949916115591421 MP2 Corr. energy: -0.312751481483889 Total MP2 energy: -109.262667597075307 **************************************************************************** the segmented parallel ccsd program: 2 nodes **************************************************************************** level of theory ccsd(t) number of core 2 number of occupied 5 number of virtual 21 number of deleted 0 total functions 28 number of shells 12 basis label 566 ***** ccsd parameters ***** iprt = 0 convi = 0.100E-07 maxit = 20 mxvec = 5 memory 26211876 Restarting from old vector in ./n2.t2 ------------------------------------------------------------------------- iter correlation delta rms T2 Non-T2 Main energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 1 -0.3140276075 -3.140D-01 7.538D-03 0.20 0.00 0.16 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 2 -0.3139423640 8.524D-05 3.067D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 3 -0.3140167970 -7.443D-05 2.795D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 4 -0.3140211422 -4.345D-06 5.253D-05 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 5 -0.3140291973 -8.055D-06 7.258D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 6 -0.3140301012 -9.040D-07 1.133D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 7 -0.3140303263 -2.251D-07 5.929D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 8 -0.3140303764 -5.005D-08 8.799D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 9 -0.3140303928 -1.646D-08 7.019D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 10 -0.3140303937 -8.685D-10 9.747D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- Reference energy: -108.949916115591421 CCSD corr. energy: -0.314030393693761 Total CCSD energy: -109.263946509285176 -------------------------------- Spin Component Scaled (SCS) CCSD -------------------------------- Same spin contribution: -0.067396044254657 Same spin scaling factor: 1.130000000000000 Opposite spin contribution: -0.246634349439103 Opposite spin scaling fact.: 1.270000000000000 SCS-CCSD correlation energy: -0.389383153795424 Total SCS-CCSD energy: -109.339299269386842 memory 26211876 *********triples calculation********* nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211748 memory available/node 26211748 total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 number of occupied per triples pass 5 number of triples passes 1 commencing integral evaluation 1 at 27.38 symmetry use T commencing triples evaluation - blocking 1 Time for integral evaluation pass 1 0.19 Time for triples evaluation pass 1 0.09 pseudo-e(mp4) -0.13298634346886E-01 pseudo-e(mp5) 0.76310472121892E-03 e(t) -0.12535529625667E-01 -------------- CCSD(T) Energy -------------- Reference energy: -108.949916115591421 CCSD corr. energy: -0.314030393693761 T(CCSD) corr. energy: -0.013298634346886 Total CCSD+T(CCSD) energy: -109.277245143632058 CCSD corr. energy: -0.314030393693761 (T) corr. energy: -0.012535529625667 Total CCSD(T) energy: -109.276482038910842 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o aoccsd 1 0.01 0.01 0.01 0.01 0.00 iterdrv 1 0.02 0.02 0.03 0.03 0.00 pampt 10 0.05 0.05 0.05 0.05 0.00 t2pm 10 0.09 0.09 0.09 0.09 0.00 sxy 10 0.02 0.02 0.02 0.02 0.00 ints 3042 0.13 0.13 0.13 0.14 0.00 f_write 78 0.00 0.00 0.00 0.00 0.00 t2eri 390 0.08 0.07 0.07 0.08 0.00 idx2 390 0.10 0.10 0.10 0.11 0.00 idx34 10 0.01 0.01 0.01 0.01 0.00 ht2pm 10 0.06 0.06 0.06 0.06 0.00 itm 10 0.19 0.19 0.19 0.19 0.00 pdiis 10 0.01 0.01 0.01 0.01 0.00 r_read 351 0.00 0.00 0.00 0.00 0.00 triples 1 0.20 0.20 0.20 0.20 0.00 trpdrv 1 0.04 0.04 0.05 0.05 0.00 dovvv 1710 0.03 0.02 0.02 0.03 0.00 doooo 1710 0.01 0.01 0.01 0.01 0.00 tengy 1425 0.01 0.01 0.01 0.01 0.00 Total 1.06 1.06 1.06 1.06 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 -------- Step 1 -------- 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 -0.55938391 2 n 7.0000 0.00000000 0.00000000 0.55938391 Atomic Mass ----------- n 14.003070 Effective nuclear repulsion energy (a.u.) 23.1770032767 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 Numerical Gradients Module --------------------------------- No. of totally-symmetric internal modes = 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 The SCF is already converged Total SCF energy = -108.949916115591 Four-Index Transformation ------------------------- Number of basis functions: 28 Number of shells: 12 Number of occupied orbitals: 7 Number of occ. correlated orbitals: 5 Block length: 16 Superscript MO index range: 3 - 7 Subscript MO index range: 3 - 28 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ Reference energy: -108.949916115591421 MP2 Corr. energy: -0.312751481483889 Total MP2 energy: -109.262667597075307 **************************************************************************** the segmented parallel ccsd program: 2 nodes **************************************************************************** level of theory ccsd(t) number of core 2 number of occupied 5 number of virtual 21 number of deleted 0 total functions 28 number of shells 12 basis label 566 ***** ccsd parameters ***** iprt = 0 convi = 0.100E-07 maxit = 20 mxvec = 5 memory 26211692 Restarting from old vector in ./n2.t2 ------------------------------------------------------------------------- iter correlation delta rms T2 Non-T2 Main energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 1 -0.3140303937 -3.140D-01 1.830D-09 0.20 0.00 0.16 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 2 -0.3140303939 -2.112D-10 1.079D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- Reference energy: -108.949916115591421 CCSD corr. energy: -0.314030393924468 Total CCSD energy: -109.263946509515890 -------------------------------- Spin Component Scaled (SCS) CCSD -------------------------------- Same spin contribution: -0.067396042464114 Same spin scaling factor: 1.130000000000000 Opposite spin contribution: -0.246634351460354 Opposite spin scaling fact.: 1.270000000000000 SCS-CCSD correlation energy: -0.389383154339099 Total SCS-CCSD energy: -109.339299269930521 memory 26211692 *********triples calculation********* nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 memory available/node 26211564 total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 number of occupied per triples pass 5 number of triples passes 1 commencing integral evaluation 1 at 28.13 symmetry use T commencing triples evaluation - blocking 1 Time for integral evaluation pass 1 0.19 Time for triples evaluation pass 1 0.09 pseudo-e(mp4) -0.13298634253965E-01 pseudo-e(mp5) 0.76310472457396E-03 e(t) -0.12535529529391E-01 -------------- CCSD(T) Energy -------------- Reference energy: -108.949916115591421 CCSD corr. energy: -0.314030393924468 T(CCSD) corr. energy: -0.013298634253965 Total CCSD+T(CCSD) energy: -109.277245143769861 CCSD corr. energy: -0.314030393924468 (T) corr. energy: -0.012535529529391 Total CCSD(T) energy: -109.276482039045277 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o aoccsd 1 0.01 0.01 0.01 0.01 0.00 iterdrv 1 0.02 0.02 0.02 0.02 0.00 pampt 2 0.01 0.01 0.01 0.01 0.00 t2pm 2 0.02 0.02 0.02 0.02 0.00 sxy 2 0.01 0.00 0.01 0.01 0.00 ints 3042 0.13 0.13 0.14 0.14 0.00 f_write 78 0.00 0.00 0.00 0.00 0.00 t2eri 78 0.02 0.01 0.01 0.02 0.00 idx2 78 0.02 0.02 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 0.04 0.04 0.04 0.04 0.00 pdiis 2 0.00 0.00 0.00 0.00 0.00 r_read 39 0.00 0.00 0.00 0.00 0.00 triples 1 0.20 0.20 0.20 0.20 0.00 trpdrv 1 0.05 0.04 0.04 0.05 0.00 dovvv 1560 0.02 0.02 0.02 0.02 0.00 doooo 1560 0.01 0.01 0.01 0.01 0.00 tengy 1300 0.01 0.01 0.01 0.01 0.00 Total 0.57 0.57 0.57 0.57 0.00 Reference energy -109.27648204 Saving state for ccsd(t) with suffix numg ./n2.movecs ./n2.t2 Finite difference step 1.00000D-02 Use five point formula F 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 28.4s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 28.4s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9140 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 -108.9477802560 2.41D-02 1.15D-02 26.3 2 -108.9478237106 4.78D-04 2.07D-04 26.3 3 -108.9478237229 2.05D-07 8.57D-08 26.3 4 -108.9478237229 8.12D-10 3.59D-10 26.3 movecs_lock 6 5 movecs_lock 7 6 movecs_lock 5 7 movecs_lock 22 21 movecs_lock 21 22 Final RHF results ------------------ Total SCF energy = -108.947823722894 One-electron energy = -193.066025512382 Two-electron energy = 61.095204661120 Nuclear repulsion energy = 23.022997128368 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Final eigenvalues ----------------- 1 1 -15.6954 2 -15.6925 3 -1.4503 4 -0.7833 5 -0.5963 6 -0.5963 7 -0.6237 8 0.1608 9 0.1608 10 0.5846 11 0.8308 12 0.8800 13 0.8800 14 0.9890 15 1.0448 16 1.0448 17 1.1016 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569252D+01 Symmetry=b1u MO Center= 3.4D-23, -5.0D-23, 1.1D-17, 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 Vector 3 Occ=2.000000D+00 E=-1.450283D+00 Symmetry=ag MO Center= 3.9D-23, 1.3D-22, -1.4D-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 Vector 4 Occ=2.000000D+00 E=-7.832837D-01 Symmetry=b1u MO Center= -3.9D-21, 1.4D-20, 8.7D-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 2 0.331804 1 N s 16 -0.331804 2 N s 6 -0.210284 1 N pz 20 -0.210284 2 N pz Vector 5 Occ=2.000000D+00 E=-5.963210D-01 Symmetry=b3u MO Center= -1.4D-18, -1.4D-30, 4.0D-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 0.263173 1 N px 21 0.263173 2 N px Vector 6 Occ=2.000000D+00 E=-5.963210D-01 Symmetry=b2u MO Center= -5.1D-31, -3.7D-18, 2.6D-17, 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 0.263173 1 N py 22 0.263173 2 N py Vector 7 Occ=2.000000D+00 E=-6.236613D-01 Symmetry=ag MO Center= 7.6D-21, 1.9D-20, -8.6D-17, 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 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= 1.607564D-01 Symmetry=b2g MO Center= 3.6D-19, -3.2D-33, 1.0D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.653733 1 N px 21 -0.653733 2 N px 4 0.431064 1 N px 18 -0.431064 2 N px Vector 9 Occ=0.000000D+00 E= 1.607564D-01 Symmetry=b3g MO Center= 8.6D-34, -1.5D-18, 5.1D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.653733 1 N py 22 -0.653733 2 N py 5 0.431064 1 N py 19 -0.431064 2 N py Vector 10 Occ=0.000000D+00 E= 5.846133D-01 Symmetry=b1u MO Center= -9.9D-22, 2.2D-21, -6.0D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.599497 1 N s 17 -3.599497 2 N s 9 2.497251 1 N pz 23 2.497251 2 N pz 2 0.172468 1 N s 16 -0.172468 2 N s Vector 11 Occ=0.000000D+00 E= 8.308209D-01 Symmetry=ag MO Center= 2.1D-18, 4.9D-18, 2.7D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.926639 1 N pz 23 -0.926639 2 N pz 6 -0.473528 1 N pz 20 0.473528 2 N pz 2 -0.290525 1 N s 16 -0.290525 2 N s 1 -0.152434 1 N s 15 -0.152434 2 N s Vector 12 Occ=0.000000D+00 E= 8.800097D-01 Symmetry=b3u MO Center= 2.1D-21, 7.0D-32, -3.6D-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 13 Occ=0.000000D+00 E= 8.800097D-01 Symmetry=b2u MO Center= -8.7D-32, 2.8D-18, -2.7D-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 14 Occ=0.000000D+00 E= 9.890469D-01 Symmetry=ag MO Center= -6.6D-19, -3.8D-18, -3.0D-16, 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 3 -0.937311 1 N s 17 -0.937311 2 N s 1 0.428500 1 N s 15 0.428500 2 N s 6 -0.258277 1 N pz 20 0.258277 2 N pz 9 0.177958 1 N pz 23 -0.177958 2 N pz Vector 15 Occ=0.000000D+00 E= 1.044762D+00 Symmetry=b2g MO Center= 5.5D-24, -8.8D-45, -1.3D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.139480 1 N px 21 -1.139480 2 N px 4 -0.730394 1 N px 18 0.730394 2 N px Vector 16 Occ=0.000000D+00 E= 1.044762D+00 Symmetry=b3g MO Center= 3.0D-35, -1.1D-19, -1.1D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.139480 1 N py 22 -1.139480 2 N py 5 -0.730394 1 N py 19 0.730394 2 N py Vector 17 Occ=0.000000D+00 E= 1.101596D+00 Symmetry=b1u MO Center= 4.4D-18, -2.7D-17, 2.0D-15, 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 -0.405005 1 N pz 23 -0.405005 2 N pz 3 0.245651 1 N s 17 -0.245651 2 N s 12 -0.222303 1 N d 0 26 0.222303 2 N d 0 2 -0.175832 1 N s 16 0.175832 2 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 31.714780177709 0.000000000000 0.000000000000 0.000000000000 31.714780177709 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 -7.612494 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 -7.612494 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.686448 0.000000 15.853914 Parallel integral file used 2 records with 0 large values Four-Index Transformation ------------------------- Number of basis functions: 28 Number of shells: 12 Number of occupied orbitals: 7 Number of occ. correlated orbitals: 5 Block length: 16 Superscript MO index range: 3 - 7 Subscript MO index range: 3 - 28 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ Reference energy: -108.947823722893830 MP2 Corr. energy: -0.315098133709931 Total MP2 energy: -109.262921856603754 **************************************************************************** the segmented parallel ccsd program: 2 nodes **************************************************************************** level of theory ccsd(t) number of core 2 number of occupied 5 number of virtual 21 number of deleted 0 total functions 28 number of shells 12 basis label 566 ***** ccsd parameters ***** iprt = 0 convi = 0.100E-07 maxit = 20 mxvec = 5 memory 26211692 Restarting from old vector in ./n2.t2 ------------------------------------------------------------------------- iter correlation delta rms T2 Non-T2 Main energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 1 -0.3157380119 -3.157D-01 9.492D-03 0.20 0.00 0.16 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 2 -0.3156251850 1.128D-04 3.649D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 3 -0.3157216343 -9.645D-05 3.638D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 4 -0.3157267178 -5.084D-06 6.774D-05 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 5 -0.3157372905 -1.057D-05 7.980D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 6 -0.3157384763 -1.186D-06 1.984D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 7 -0.3157387709 -2.947D-07 7.331D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 8 -0.3157388385 -6.757D-08 1.354D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 9 -0.3157388601 -2.160D-08 9.671D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 10 -0.3157388613 -1.197D-09 1.290D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 11 -0.3157388613 -1.117D-11 2.559D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- Reference energy: -108.947823722893830 CCSD corr. energy: -0.315738861326595 Total CCSD energy: -109.263562584220423 -------------------------------- Spin Component Scaled (SCS) CCSD -------------------------------- Same spin contribution: -0.067640028890480 Same spin scaling factor: 1.130000000000000 Opposite spin contribution: -0.248098832436114 Opposite spin scaling fact.: 1.270000000000000 SCS-CCSD correlation energy: -0.391518749840108 Total SCS-CCSD energy: -109.339342472733932 memory 26211692 *********triples calculation********* nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 memory available/node 26211564 total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 number of occupied per triples pass 5 number of triples passes 1 commencing integral evaluation 1 at 29.79 symmetry use T commencing triples evaluation - blocking 1 Time for integral evaluation pass 1 0.19 Time for triples evaluation pass 1 0.09 pseudo-e(mp4) -0.13580504439407E-01 pseudo-e(mp5) 0.79734512172902E-03 e(t) -0.12783159317678E-01 -------------- CCSD(T) Energy -------------- Reference energy: -108.947823722893830 CCSD corr. energy: -0.315738861326595 T(CCSD) corr. energy: -0.013580504439407 Total CCSD+T(CCSD) energy: -109.277143088659827 CCSD corr. energy: -0.315738861326595 (T) corr. energy: -0.012783159317678 Total CCSD(T) energy: -109.276345743538101 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o aoccsd 1 0.01 0.01 0.01 0.01 0.00 iterdrv 1 0.03 0.03 0.03 0.03 0.00 pampt 11 0.06 0.06 0.06 0.06 0.00 t2pm 11 0.10 0.10 0.10 0.10 0.00 sxy 11 0.02 0.02 0.02 0.02 0.00 ints 3042 0.13 0.13 0.14 0.14 0.00 f_write 78 0.00 0.00 0.00 0.00 0.00 t2eri 429 0.08 0.08 0.08 0.08 0.00 idx2 429 0.11 0.11 0.11 0.12 0.00 idx34 11 0.01 0.01 0.01 0.01 0.00 ht2pm 11 0.06 0.06 0.06 0.06 0.00 itm 11 0.20 0.20 0.20 0.20 0.00 pdiis 11 0.01 0.01 0.01 0.01 0.00 r_read 390 0.00 0.00 0.00 0.00 0.00 triples 1 0.20 0.20 0.20 0.20 0.00 trpdrv 1 0.05 0.04 0.05 0.05 0.00 dovvv 1560 0.02 0.02 0.02 0.02 0.00 doooo 1560 0.01 0.01 0.01 0.01 0.00 tengy 1300 0.01 0.01 0.01 0.01 0.00 Total 1.12 1.12 1.12 1.12 0.00 step 1 energy -109.27634574 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 30.1s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 30.1s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9140 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 -108.9516619192 2.44D-02 1.17D-02 27.8 2 -108.9517059615 4.78D-04 1.99D-04 27.8 3 -108.9517059747 3.07D-08 1.77D-08 27.9 4 -108.9517059747 4.17D-10 2.25D-10 27.9 movecs_lock 6 5 movecs_lock 7 6 movecs_lock 5 7 movecs_lock 9 8 movecs_lock 8 9 movecs_lock 24 23 movecs_lock 23 24 Final RHF results ------------------ Total SCF energy = -108.951705974696 One-electron energy = -193.673720342030 Two-electron energy = 61.388930701843 Nuclear repulsion energy = 23.333083665491 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Final eigenvalues ----------------- 1 1 -15.6907 2 -15.6876 3 -1.4612 4 -0.7785 5 -0.6024 6 -0.6024 7 -0.6250 8 0.1685 9 0.1685 10 0.5901 11 0.8252 12 0.8760 13 0.8760 14 0.9907 15 1.0480 16 1.0480 17 1.1237 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568758D+01 Symmetry=b1u MO Center= 8.8D-24, -3.1D-24, 1.6D-17, 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 Vector 3 Occ=2.000000D+00 E=-1.461200D+00 Symmetry=ag MO Center= -9.7D-21, -2.3D-20, -2.3D-17, 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 3 0.197552 1 N s 17 0.197552 2 N s Vector 4 Occ=2.000000D+00 E=-7.784965D-01 Symmetry=b1u MO Center= 2.8D-23, -1.4D-20, 1.3D-16, 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 2 0.329534 1 N s 16 -0.329534 2 N s 6 -0.213268 1 N pz 20 -0.213268 2 N pz Vector 5 Occ=2.000000D+00 E=-6.024473D-01 Symmetry=b3u MO Center= -1.4D-18, -1.4D-30, -1.0D-17, 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=-6.024473D-01 Symmetry=b2u MO Center= -5.2D-31, -3.8D-18, -8.7D-18, 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=-6.250304D-01 Symmetry=ag MO Center= 4.1D-20, 9.5D-20, -1.3D-16, 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 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= 1.684941D-01 Symmetry=b2g MO Center= 1.3D-21, 4.8D-35, -4.6D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.665887 1 N px 21 -0.665887 2 N px 4 0.429378 1 N px 18 -0.429378 2 N px Vector 9 Occ=0.000000D+00 E= 1.684941D-01 Symmetry=b3g MO Center= 8.9D-34, -1.4D-18, -2.9D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.665887 1 N py 22 -0.665887 2 N py 5 0.429378 1 N py 19 -0.429378 2 N py Vector 10 Occ=0.000000D+00 E= 5.901080D-01 Symmetry=b1u MO Center= 3.3D-25, -8.4D-20, -2.3D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.777196 1 N s 17 -3.777196 2 N s 9 2.569116 1 N pz 23 2.569116 2 N pz 2 0.170408 1 N s 16 -0.170408 2 N s Vector 11 Occ=0.000000D+00 E= 8.251655D-01 Symmetry=ag MO Center= 2.1D-18, 4.9D-18, -6.2D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.936555 1 N pz 23 -0.936555 2 N pz 6 -0.466419 1 N pz 20 0.466419 2 N pz 2 -0.296856 1 N s 16 -0.296856 2 N s 1 -0.155426 1 N s 15 -0.155426 2 N s Vector 12 Occ=0.000000D+00 E= 8.760082D-01 Symmetry=b3u MO Center= 2.3D-21, -7.4D-32, -5.8D-17, 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 13 Occ=0.000000D+00 E= 8.760082D-01 Symmetry=b2u MO Center= -6.5D-32, 2.7D-18, -3.9D-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 8 -0.620356 1 N py 22 -0.620356 2 N py Vector 14 Occ=0.000000D+00 E= 9.906696D-01 Symmetry=ag MO Center= -6.7D-19, -3.8D-18, 5.3D-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 3 -0.935340 1 N s 17 -0.935340 2 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 9 0.180207 1 N pz 23 -0.180207 2 N pz Vector 15 Occ=0.000000D+00 E= 1.047979D+00 Symmetry=b2g MO Center= -7.9D-21, -5.3D-35, -9.4D-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 4 -0.731603 1 N px 18 0.731603 2 N px Vector 16 Occ=0.000000D+00 E= 1.047979D+00 Symmetry=b3g MO Center= 3.0D-44, -2.0D-23, 4.1D-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 5 -0.731603 1 N py 19 0.731603 2 N py Vector 17 Occ=0.000000D+00 E= 1.123724D+00 Symmetry=b1u MO Center= 4.9D-18, -2.7D-17, 1.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.760529 1 N pz 20 0.760529 2 N pz 3 0.447098 1 N s 17 -0.447098 2 N s 9 -0.293743 1 N pz 23 -0.293743 2 N pz 12 -0.226770 1 N d 0 26 0.226770 2 N d 0 2 -0.200756 1 N s 16 0.200756 2 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 30.877430126582 0.000000000000 0.000000000000 0.000000000000 30.877430126582 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 2.11 1.07 0.06 2 N 7 7.00 2.00 0.86 0.89 2.11 1.07 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 -7.574558 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 -7.574558 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.676672 0.000000 15.435330 Parallel integral file used 2 records with 0 large values Four-Index Transformation ------------------------- Number of basis functions: 28 Number of shells: 12 Number of occupied orbitals: 7 Number of occ. correlated orbitals: 5 Block length: 16 Superscript MO index range: 3 - 7 Subscript MO index range: 3 - 28 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ Reference energy: -108.951705974696480 MP2 Corr. energy: -0.310433378123477 Total MP2 energy: -109.262139352819958 **************************************************************************** the segmented parallel ccsd program: 2 nodes **************************************************************************** level of theory ccsd(t) number of core 2 number of occupied 5 number of virtual 21 number of deleted 0 total functions 28 number of shells 12 basis label 566 ***** ccsd parameters ***** iprt = 0 convi = 0.100E-07 maxit = 20 mxvec = 5 memory 26211692 Restarting from old vector in ./n2.t2 ------------------------------------------------------------------------- iter correlation delta rms T2 Non-T2 Main energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 1 -0.3123382248 -3.123D-01 9.441D-03 0.20 0.00 0.16 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 2 -0.3124358231 -9.760D-05 3.947D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 3 -0.3123470620 8.876D-05 3.307D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 4 -0.3123410623 6.000D-06 6.343D-05 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 5 -0.3123313677 9.695D-06 8.503D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 6 -0.3123303081 1.060D-06 1.503D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 7 -0.3123300329 2.751D-07 6.655D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 8 -0.3123299732 5.969D-08 8.054D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 9 -0.3123299536 1.963D-08 8.376D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 10 -0.3123299526 9.838D-10 1.154D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 11 -0.3123299526 4.213D-11 2.338D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- Reference energy: -108.951705974696480 CCSD corr. energy: -0.312329952586725 Total CCSD energy: -109.264035927283203 -------------------------------- Spin Component Scaled (SCS) CCSD -------------------------------- Same spin contribution: -0.067149767880748 Same spin scaling factor: 1.130000000000000 Opposite spin contribution: -0.245180184705977 Opposite spin scaling fact.: 1.270000000000000 SCS-CCSD correlation energy: -0.387258072281837 Total SCS-CCSD energy: -109.338964046978319 memory 26211692 *********triples calculation********* nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 memory available/node 26211564 total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 number of occupied per triples pass 5 number of triples passes 1 commencing integral evaluation 1 at 31.44 symmetry use T commencing triples evaluation - blocking 1 Time for integral evaluation pass 1 0.19 Time for triples evaluation pass 1 0.09 pseudo-e(mp4) -0.13022066398765E-01 pseudo-e(mp5) 0.72996265534794E-03 e(t) -0.12292103743417E-01 -------------- CCSD(T) Energy -------------- Reference energy: -108.951705974696480 CCSD corr. energy: -0.312329952586725 T(CCSD) corr. energy: -0.013022066398765 Total CCSD+T(CCSD) energy: -109.277057993681964 CCSD corr. energy: -0.312329952586725 (T) corr. energy: -0.012292103743417 Total CCSD(T) energy: -109.276328031026623 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o aoccsd 1 0.01 0.01 0.01 0.01 0.00 iterdrv 1 0.03 0.03 0.03 0.03 0.00 pampt 11 0.06 0.06 0.06 0.06 0.00 t2pm 11 0.10 0.10 0.10 0.10 0.00 sxy 11 0.02 0.02 0.02 0.02 0.00 ints 3042 0.13 0.13 0.14 0.14 0.00 f_write 78 0.00 0.00 0.00 0.00 0.00 t2eri 429 0.08 0.08 0.08 0.08 0.00 idx2 429 0.11 0.11 0.12 0.12 0.00 idx34 11 0.01 0.01 0.01 0.01 0.00 ht2pm 11 0.06 0.06 0.06 0.06 0.00 itm 11 0.21 0.21 0.21 0.21 0.00 pdiis 11 0.01 0.01 0.01 0.01 0.00 r_read 390 0.00 0.00 0.00 0.00 0.00 triples 1 0.20 0.20 0.20 0.20 0.00 trpdrv 1 0.05 0.04 0.04 0.05 0.00 dovvv 1560 0.02 0.02 0.02 0.02 0.00 doooo 1560 0.01 0.01 0.01 0.01 0.00 tengy 1300 0.01 0.01 0.01 0.01 0.00 Total 1.12 1.12 1.12 1.12 0.00 step -1 energy -109.27632803 gradient -0.000886 CCSD ENERGY GRADIENTS atom coordinates gradient x y z x y z 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 Deleting state for ccsd(t) with suffix numg ./n2.movecs Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -109.27648204 -9.9D-05 0.00063 0.00063 0.00326 0.00565 31.7 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 1.11877 -0.00063 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 31.8s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 31.8s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9140 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 -108.9498579572 7.24D-04 3.47D-04 29.4 2 -108.9498579961 1.91D-07 1.15D-07 29.4 3 -108.9498579961 6.94D-10 2.71D-10 29.4 movecs_lock 6 5 movecs_lock 7 6 movecs_lock 5 7 movecs_lock 13 12 movecs_lock 12 13 Final RHF results ------------------ Total SCF energy = -108.949857996136 One-electron energy = -193.359090405988 Two-electron energy = 61.236853041709 Nuclear repulsion energy = 23.172379368144 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Final eigenvalues ----------------- 1 1 -15.6931 2 -15.6901 3 -1.4556 4 -0.7810 5 -0.5993 6 -0.5993 7 -0.6243 8 0.1645 9 0.1645 10 0.5873 11 0.8281 12 0.8781 13 0.8781 14 0.9898 15 1.0463 16 1.0463 17 1.1122 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569014D+01 Symmetry=b1u MO Center= 1.9D-23, -2.8D-23, -1.5D-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 Vector 3 Occ=2.000000D+00 E=-1.455565D+00 Symmetry=ag MO Center= -4.6D-21, -1.1D-20, -3.9D-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 6 0.212743 1 N pz 20 -0.212743 2 N pz 3 0.199550 1 N s 17 0.199550 2 N s Vector 4 Occ=2.000000D+00 E=-7.809684D-01 Symmetry=b1u MO Center= 8.8D-39, -6.4D-37, -7.4D-17, 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 2 0.330708 1 N s 16 -0.330708 2 N s 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= -1.4D-18, -1.4D-30, 3.8D-17, 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= -5.2D-31, -3.8D-18, 2.1D-17, 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= 2.4D-20, 5.6D-20, -1.8D-16, 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 3 -0.326009 1 N s 17 -0.326009 2 N s 9 0.215815 1 N pz 23 -0.215815 2 N pz Vector 8 Occ=0.000000D+00 E= 1.644910D-01 Symmetry=b2g MO Center= 3.2D-19, -3.2D-33, -7.8D-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 4 0.430260 1 N px 18 -0.430260 2 N px Vector 9 Occ=0.000000D+00 E= 1.644910D-01 Symmetry=b3g MO Center= 8.8D-34, -1.4D-18, -8.8D-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 5 0.430260 1 N py 19 -0.430260 2 N py Vector 10 Occ=0.000000D+00 E= 5.873482D-01 Symmetry=b1u MO Center= 1.8D-20, -4.0D-20, -7.7D-16, 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 9 2.532232 1 N pz 23 2.532232 2 N pz 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= 2.1D-18, 4.9D-18, 2.1D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.931380 1 N pz 23 -0.931380 2 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 1 -0.153943 1 N s 15 -0.153943 2 N s Vector 12 Occ=0.000000D+00 E= 8.780914D-01 Symmetry=b3u MO Center= -9.4D-22, -1.6D-33, -8.7D-19, 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= -7.6D-32, 2.7D-18, -6.9D-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 14 Occ=0.000000D+00 E= 9.898196D-01 Symmetry=ag MO Center= -6.6D-19, -3.8D-18, -3.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.040971 1 N s 16 1.040971 2 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 9 0.179168 1 N pz 23 -0.179168 2 N pz Vector 15 Occ=0.000000D+00 E= 1.046303D+00 Symmetry=b2g MO Center= -1.0D-25, 2.7D-43, 8.0D-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 4 -0.730984 1 N px 18 0.730984 2 N px Vector 16 Occ=0.000000D+00 E= 1.046303D+00 Symmetry=b3g MO Center= 4.7D-37, -1.8D-21, -2.8D-17, 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 5 -0.730984 1 N py 19 0.730984 2 N py Vector 17 Occ=0.000000D+00 E= 1.112239D+00 Symmetry=b1u MO Center= 4.5D-18, -2.7D-17, 2.0D-15, 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 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 2 -0.187489 1 N s 16 0.187489 2 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 31.307195430411 0.000000000000 0.000000000000 0.000000000000 31.307195430411 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 -7.594185 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 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 15.650166 Parallel integral file used 2 records with 0 large values Four-Index Transformation ------------------------- Number of basis functions: 28 Number of shells: 12 Number of occupied orbitals: 7 Number of occ. correlated orbitals: 5 Block length: 16 Superscript MO index range: 3 - 7 Subscript MO index range: 3 - 28 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ Reference energy: -108.949857996135719 MP2 Corr. energy: -0.312821068129011 Total MP2 energy: -109.262679064264731 **************************************************************************** the segmented parallel ccsd program: 2 nodes **************************************************************************** level of theory ccsd(t) number of core 2 number of occupied 5 number of virtual 21 number of deleted 0 total functions 28 number of shells 12 basis label 566 ***** ccsd parameters ***** iprt = 0 convi = 0.100E-07 maxit = 20 mxvec = 5 memory 26211876 Restarting from old vector in ./n2.t2 ------------------------------------------------------------------------- iter correlation delta rms T2 Non-T2 Main energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 1 -0.3140811066 -3.141D-01 2.824D-04 0.20 0.00 0.16 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 2 -0.3140779663 3.140D-06 1.135D-05 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 3 -0.3140807297 -2.763D-06 1.037D-05 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 4 -0.3140808951 -1.654D-07 1.960D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 5 -0.3140811977 -3.025D-07 2.489D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 6 -0.3140812312 -3.352D-08 5.235D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 7 -0.3140812397 -8.503D-09 2.087D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 8 -0.3140812416 -1.899D-09 3.268D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- Reference energy: -108.949857996135719 CCSD corr. energy: -0.314081241578513 Total CCSD energy: -109.263939237714226 -------------------------------- Spin Component Scaled (SCS) CCSD -------------------------------- Same spin contribution: -0.067403355911303 Same spin scaling factor: 1.130000000000000 Opposite spin contribution: -0.246677885667210 Opposite spin scaling fact.: 1.270000000000000 SCS-CCSD correlation energy: -0.389446706977129 Total SCS-CCSD energy: -109.339304703112859 memory 26211876 *********triples calculation********* nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211748 memory available/node 26211748 total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 number of occupied per triples pass 5 number of triples passes 1 commencing integral evaluation 1 at 32.90 symmetry use T commencing triples evaluation - blocking 1 Time for integral evaluation pass 1 0.19 Time for triples evaluation pass 1 0.09 pseudo-e(mp4) -0.13306965657661E-01 pseudo-e(mp5) 0.76411014503323E-03 e(t) -0.12542855512628E-01 -------------- CCSD(T) Energy -------------- Reference energy: -108.949857996135719 CCSD corr. energy: -0.314081241578513 T(CCSD) corr. energy: -0.013306965657661 Total CCSD+T(CCSD) energy: -109.277246203371888 CCSD corr. energy: -0.314081241578513 (T) corr. energy: -0.012542855512628 Total CCSD(T) energy: -109.276482093226861 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o aoccsd 1 0.01 0.01 0.01 0.01 0.00 iterdrv 1 0.02 0.02 0.02 0.02 0.00 pampt 8 0.04 0.04 0.04 0.04 0.00 t2pm 8 0.07 0.07 0.07 0.07 0.00 sxy 8 0.02 0.01 0.02 0.02 0.00 ints 3042 0.13 0.13 0.13 0.14 0.00 f_write 78 0.00 0.00 0.00 0.00 0.00 t2eri 312 0.06 0.05 0.06 0.06 0.00 idx2 312 0.08 0.08 0.08 0.08 0.00 idx34 8 0.00 0.00 0.00 0.00 0.00 ht2pm 8 0.04 0.04 0.04 0.04 0.00 itm 8 0.15 0.15 0.15 0.15 0.00 pdiis 8 0.01 0.01 0.01 0.01 0.00 r_read 273 0.00 0.00 0.00 0.00 0.00 triples 1 0.20 0.20 0.20 0.20 0.00 trpdrv 1 0.04 0.04 0.05 0.05 0.00 dovvv 1680 0.03 0.02 0.02 0.03 0.00 doooo 1680 0.01 0.01 0.01 0.01 0.00 tengy 1400 0.01 0.01 0.01 0.01 0.00 Total 0.93 0.93 0.93 0.93 0.00 Line search: step= 1.00 grad=-2.6D-07 hess= 2.1D-07 energy= -109.276482 mode=accept new step= 1.00 predicted energy= -109.276482 -------- 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 -0.55949553 2 n 7.0000 0.00000000 0.00000000 0.55949553 Atomic Mass ----------- n 14.003070 Effective nuclear repulsion energy (a.u.) 23.1723793681 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 Numerical Gradients Module --------------------------------- No. of totally-symmetric internal modes = 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 The SCF is already converged Total SCF energy = -108.949857996136 Four-Index Transformation ------------------------- Number of basis functions: 28 Number of shells: 12 Number of occupied orbitals: 7 Number of occ. correlated orbitals: 5 Block length: 16 Superscript MO index range: 3 - 7 Subscript MO index range: 3 - 28 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ Reference energy: -108.949857996135719 MP2 Corr. energy: -0.312821068129011 Total MP2 energy: -109.262679064264731 **************************************************************************** the segmented parallel ccsd program: 2 nodes **************************************************************************** level of theory ccsd(t) number of core 2 number of occupied 5 number of virtual 21 number of deleted 0 total functions 28 number of shells 12 basis label 566 ***** ccsd parameters ***** iprt = 0 convi = 0.100E-07 maxit = 20 mxvec = 5 memory 26211692 Restarting from old vector in ./n2.t2 ------------------------------------------------------------------------- iter correlation delta rms T2 Non-T2 Main energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 1 -0.3140812422 -3.141D-01 2.693D-09 0.20 0.00 0.16 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 2 -0.3140812423 -8.433D-11 6.488D-10 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- Reference energy: -108.949857996135719 CCSD corr. energy: -0.314081242278247 Total CCSD energy: -109.263939238413968 -------------------------------- Spin Component Scaled (SCS) CCSD -------------------------------- Same spin contribution: -0.067403354427466 Same spin scaling factor: 1.130000000000000 Opposite spin contribution: -0.246677887850781 Opposite spin scaling fact.: 1.270000000000000 SCS-CCSD correlation energy: -0.389446708073528 Total SCS-CCSD energy: -109.339304704209255 memory 26211692 *********triples calculation********* nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 memory available/node 26211564 total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 number of occupied per triples pass 5 number of triples passes 1 commencing integral evaluation 1 at 33.65 symmetry use T commencing triples evaluation - blocking 1 Time for integral evaluation pass 1 0.19 Time for triples evaluation pass 1 0.09 pseudo-e(mp4) -0.13306965635398E-01 pseudo-e(mp5) 0.76411014917914E-03 e(t) -0.12542855486219E-01 -------------- CCSD(T) Energy -------------- Reference energy: -108.949857996135719 CCSD corr. energy: -0.314081242278247 T(CCSD) corr. energy: -0.013306965635398 Total CCSD+T(CCSD) energy: -109.277246204049362 CCSD corr. energy: -0.314081242278247 (T) corr. energy: -0.012542855486219 Total CCSD(T) energy: -109.276482093900185 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o aoccsd 1 0.01 0.01 0.01 0.01 0.00 iterdrv 1 0.02 0.02 0.02 0.02 0.00 pampt 2 0.01 0.01 0.01 0.01 0.00 t2pm 2 0.02 0.02 0.02 0.02 0.00 sxy 2 0.01 0.00 0.01 0.01 0.00 ints 3042 0.13 0.13 0.14 0.14 0.00 f_write 78 0.00 0.00 0.00 0.00 0.00 t2eri 78 0.02 0.01 0.01 0.02 0.00 idx2 78 0.02 0.02 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 0.04 0.04 0.04 0.04 0.00 pdiis 2 0.00 0.00 0.00 0.00 0.00 r_read 39 0.00 0.00 0.00 0.00 0.00 triples 1 0.20 0.20 0.20 0.20 0.00 trpdrv 1 0.04 0.04 0.04 0.04 0.00 dovvv 1590 0.02 0.02 0.02 0.02 0.00 doooo 1590 0.01 0.01 0.01 0.01 0.00 tengy 1325 0.01 0.01 0.01 0.01 0.00 Total 0.57 0.57 0.57 0.57 0.00 Reference energy -109.27648209 Saving state for ccsd(t) with suffix numg ./n2.movecs ./n2.t2 Finite difference step 1.00000D-02 Use five point formula F 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 34.0s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 34.0s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9140 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 -108.9477133748 2.41D-02 1.15D-02 31.4 2 -108.9477568114 4.78D-04 2.07D-04 31.4 3 -108.9477568237 2.05D-07 8.57D-08 31.5 4 -108.9477568237 8.12D-10 3.60D-10 31.5 movecs_lock 6 5 movecs_lock 7 6 movecs_lock 5 7 Final RHF results ------------------ Total SCF energy = -108.947756823689 One-electron energy = -193.057065239072 Two-electron energy = 61.090873956022 Nuclear repulsion energy = 23.018434459361 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Final eigenvalues ----------------- 1 1 -15.6955 2 -15.6926 3 -1.4501 4 -0.7834 5 -0.5962 6 -0.5962 7 -0.6236 8 0.1606 9 0.1606 10 0.5845 11 0.8309 12 0.8801 13 0.8801 14 0.9890 15 1.0447 16 1.0447 17 1.1013 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569260D+01 Symmetry=b1u MO Center= 3.5D-23, -5.1D-23, -4.9D-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 Vector 3 Occ=2.000000D+00 E=-1.450121D+00 Symmetry=ag MO Center= 1.8D-22, 4.7D-22, -1.4D-17, 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 6 0.210946 1 N pz 20 -0.210946 2 N pz 3 0.201502 1 N s 17 0.201502 2 N s Vector 4 Occ=2.000000D+00 E=-7.833547D-01 Symmetry=b1u MO Center= -3.9D-21, 1.4D-20, 1.3D-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 2 0.331838 1 N s 16 -0.331838 2 N s 6 -0.210239 1 N pz 20 -0.210239 2 N pz Vector 5 Occ=2.000000D+00 E=-5.962308D-01 Symmetry=b3u MO Center= -1.4D-18, -1.4D-30, -3.5D-18, 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= -5.1D-31, -3.7D-18, -1.2D-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= 7.2D-21, 1.6D-20, -3.5D-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 3 -0.324324 1 N s 17 -0.324324 2 N s 9 0.216713 1 N pz 23 -0.216713 2 N pz Vector 8 Occ=0.000000D+00 E= 1.606421D-01 Symmetry=b2g MO Center= 3.6D-19, -3.2D-33, -7.6D-17, 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 4 0.431089 1 N px 18 -0.431089 2 N px Vector 9 Occ=0.000000D+00 E= 1.606421D-01 Symmetry=b3g MO Center= 8.6D-34, -1.5D-18, 1.0D-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 5 0.431089 1 N py 19 -0.431089 2 N py Vector 10 Occ=0.000000D+00 E= 5.845271D-01 Symmetry=b1u MO Center= -1.6D-21, 3.5D-21, 1.3D-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 Vector 11 Occ=0.000000D+00 E= 8.309057D-01 Symmetry=ag MO Center= 2.1D-18, 4.9D-18, 5.7D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.926495 1 N pz 23 -0.926495 2 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 Vector 12 Occ=0.000000D+00 E= 8.800680D-01 Symmetry=b3u MO Center= -7.8D-22, 7.2D-32, -1.3D-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= -8.7D-32, 2.7D-18, -1.5D-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= -6.6D-19, -3.8D-18, 4.0D-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 3 -0.937340 1 N s 17 -0.937340 2 N s 1 0.428513 1 N s 15 0.428513 2 N s 6 -0.258185 1 N pz 20 0.258185 2 N pz 9 0.177917 1 N pz 23 -0.177917 2 N pz Vector 15 Occ=0.000000D+00 E= 1.044715D+00 Symmetry=b2g MO Center= 2.8D-24, 6.7D-43, -9.4D-17, 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 4 -0.730376 1 N px 18 0.730376 2 N px Vector 16 Occ=0.000000D+00 E= 1.044715D+00 Symmetry=b3g MO Center= 1.7D-35, -6.0D-20, 3.2D-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 5 -0.730376 1 N py 19 0.730376 2 N py Vector 17 Occ=0.000000D+00 E= 1.101271D+00 Symmetry=b1u MO Center= 4.4D-18, -2.7D-17, 2.0D-15, 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 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 2 -0.175487 1 N s 16 0.175487 2 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 31.727354307050 0.000000000000 0.000000000000 0.000000000000 31.727354307050 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 -7.613054 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 15.860199 Parallel integral file used 2 records with 0 large values Four-Index Transformation ------------------------- Number of basis functions: 28 Number of shells: 12 Number of occupied orbitals: 7 Number of occ. correlated orbitals: 5 Block length: 16 Superscript MO index range: 3 - 7 Subscript MO index range: 3 - 28 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ Reference energy: -108.947756823689062 MP2 Corr. energy: -0.315168579259554 Total MP2 energy: -109.262925402948611 **************************************************************************** the segmented parallel ccsd program: 2 nodes **************************************************************************** level of theory ccsd(t) number of core 2 number of occupied 5 number of virtual 21 number of deleted 0 total functions 28 number of shells 12 basis label 566 ***** ccsd parameters ***** iprt = 0 convi = 0.100E-07 maxit = 20 mxvec = 5 memory 26211692 Restarting from old vector in ./n2.t2 ------------------------------------------------------------------------- iter correlation delta rms T2 Non-T2 Main energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 1 -0.3157891704 -3.158D-01 9.494D-03 0.20 0.00 0.16 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 2 -0.3156761705 1.130D-04 3.642D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 3 -0.3157727151 -9.654D-05 3.642D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 4 -0.3157777883 -5.073D-06 6.780D-05 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 5 -0.3157883765 -1.059D-05 7.932D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 6 -0.3157895639 -1.187D-06 2.002D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 7 -0.3157898590 -2.951D-07 7.323D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 8 -0.3157899267 -6.773D-08 1.361D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 9 -0.3157899483 -2.163D-08 9.699D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 10 -0.3157899495 -1.201D-09 1.292D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 11 -0.3157899495 -1.073D-11 2.567D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- Reference energy: -108.947756823689062 CCSD corr. energy: -0.315789949538470 Total CCSD energy: -109.263546773227532 -------------------------------- Spin Component Scaled (SCS) CCSD -------------------------------- Same spin contribution: -0.067647270723245 Same spin scaling factor: 1.130000000000000 Opposite spin contribution: -0.248142678815225 Opposite spin scaling fact.: 1.270000000000000 SCS-CCSD correlation energy: -0.391582618012602 Total SCS-CCSD energy: -109.339339441701668 memory 26211692 *********triples calculation********* nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 memory available/node 26211564 total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 number of occupied per triples pass 5 number of triples passes 1 commencing integral evaluation 1 at 35.31 symmetry use T commencing triples evaluation - blocking 1 Time for integral evaluation pass 1 0.19 Time for triples evaluation pass 1 0.09 pseudo-e(mp4) -0.13588994768069E-01 pseudo-e(mp5) 0.79838360463264E-03 e(t) -0.12790611163436E-01 -------------- CCSD(T) Energy -------------- Reference energy: -108.947756823689062 CCSD corr. energy: -0.315789949538470 T(CCSD) corr. energy: -0.013588994768069 Total CCSD+T(CCSD) energy: -109.277135767995603 CCSD corr. energy: -0.315789949538470 (T) corr. energy: -0.012790611163436 Total CCSD(T) energy: -109.276337384390970 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o aoccsd 1 0.01 0.01 0.01 0.01 0.00 iterdrv 1 0.03 0.03 0.03 0.03 0.00 pampt 11 0.06 0.06 0.06 0.06 0.00 t2pm 11 0.10 0.10 0.10 0.10 0.00 sxy 11 0.02 0.02 0.02 0.02 0.00 ints 3042 0.13 0.13 0.14 0.14 0.00 f_write 78 0.00 0.00 0.00 0.00 0.00 t2eri 429 0.08 0.08 0.08 0.08 0.00 idx2 429 0.11 0.11 0.12 0.12 0.00 idx34 11 0.01 0.01 0.01 0.01 0.00 ht2pm 11 0.06 0.06 0.06 0.06 0.00 itm 11 0.21 0.21 0.21 0.21 0.00 pdiis 11 0.01 0.01 0.01 0.01 0.00 r_read 390 0.00 0.00 0.00 0.00 0.00 triples 1 0.20 0.20 0.20 0.20 0.00 trpdrv 1 0.05 0.04 0.04 0.05 0.00 dovvv 1560 0.02 0.02 0.02 0.02 0.00 doooo 1560 0.01 0.01 0.01 0.01 0.00 tengy 1300 0.01 0.01 0.01 0.01 0.00 Total 1.12 1.12 1.12 1.12 0.00 step 1 energy -109.27633738 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 35.6s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Starting SCF solution at 35.6s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 9140 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 -108.9516130772 2.44D-02 1.17D-02 32.9 2 -108.9516571010 4.78D-04 1.99D-04 33.0 3 -108.9516571142 3.07D-08 1.77D-08 33.0 4 -108.9516571142 4.18D-10 2.25D-10 33.0 movecs_lock 6 5 movecs_lock 7 6 movecs_lock 5 7 movecs_lock 16 15 movecs_lock 15 16 movecs_lock 27 26 movecs_lock 26 27 Final RHF results ------------------ Total SCF energy = -108.951657114242 One-electron energy = -193.664554833783 Two-electron energy = 61.384500443357 Nuclear repulsion energy = 23.328397276184 Time for solution = 0.3s 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 b2g 9 b3g 10 b1u 11 ag 12 b3u 13 b2u 14 ag 15 b2g 16 b3g 17 b1u Final eigenvalues ----------------- 1 1 -15.6908 2 -15.6877 3 -1.4610 4 -0.7786 5 -0.6024 6 -0.6024 7 -0.6250 8 0.1684 9 0.1684 10 0.5900 11 0.8252 12 0.8761 13 0.8761 14 0.9906 15 1.0479 16 1.0479 17 1.1234 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568766D+01 Symmetry=b1u MO Center= 2.5D-24, -3.7D-24, 2.8D-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 Vector 3 Occ=2.000000D+00 E=-1.461037D+00 Symmetry=ag MO Center= -9.6D-21, -2.2D-20, 9.1D-18, 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 6 0.214534 1 N pz 20 -0.214534 2 N pz 3 0.197610 1 N s 17 0.197610 2 N s Vector 4 Occ=2.000000D+00 E=-7.785683D-01 Symmetry=b1u MO Center= 3.8D-21, -1.4D-20, 6.2D-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 2 0.329568 1 N s 16 -0.329568 2 N s 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= -1.4D-18, -1.4D-30, -2.6D-17, 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= -5.2D-31, -3.8D-18, -3.5D-18, 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= 4.1D-20, 9.4D-20, 7.8D-17, 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 3 -0.327664 1 N s 17 -0.327664 2 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=b2g MO Center= 2.9D-19, -3.1D-33, -7.8D-18, 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 4 0.429404 1 N px 18 -0.429404 2 N px Vector 9 Occ=0.000000D+00 E= 1.683776D-01 Symmetry=b3g MO Center= 8.9D-34, -1.4D-18, -5.7D-17, 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 5 0.429404 1 N py 19 -0.429404 2 N py Vector 10 Occ=0.000000D+00 E= 5.900301D-01 Symmetry=b1u MO Center= 3.2D-20, -7.0D-20, 1.2D-15, 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 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= 2.1D-18, 4.9D-18, 4.6D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.936403 1 N pz 23 -0.936403 2 N pz 6 -0.466524 1 N pz 20 0.466524 2 N pz 2 -0.296769 1 N s 16 -0.296769 2 N s 1 -0.155385 1 N s 15 -0.155385 2 N s Vector 12 Occ=0.000000D+00 E= 8.760692D-01 Symmetry=b3u MO Center= -1.1D-21, -7.2D-32, 1.1D-17, 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= -6.5D-32, 2.7D-18, 2.6D-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= -6.7D-19, -3.8D-18, -3.9D-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 3 -0.935369 1 N s 17 -0.935369 2 N s 1 0.427717 1 N s 15 0.427717 2 N s 6 -0.264089 1 N pz 20 0.264089 2 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=b2g MO Center= 5.3D-21, 2.7D-43, -2.6D-17, 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 4 -0.731585 1 N px 18 0.731585 2 N px Vector 16 Occ=0.000000D+00 E= 1.047930D+00 Symmetry=b3g MO Center= -7.5D-43, -1.2D-20, 1.8D-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 5 -0.731585 1 N py 19 0.731585 2 N py Vector 17 Occ=0.000000D+00 E= 1.123389D+00 Symmetry=b1u MO Center= 4.5D-18, -2.7D-17, 1.8D-15, 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 3 0.443940 1 N s 17 -0.443940 2 N s 9 -0.295450 1 N pz 23 -0.295450 2 N pz 12 -0.226706 1 N d 0 26 0.226706 2 N d 0 2 -0.200359 1 N s 16 0.200359 2 N s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 30.889837167772 0.000000000000 0.000000000000 0.000000000000 30.889837167772 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 2.11 1.07 0.06 2 N 7 7.00 2.00 0.86 0.89 2.11 1.07 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 -7.575129 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 15.441532 Parallel integral file used 2 records with 0 large values Four-Index Transformation ------------------------- Number of basis functions: 28 Number of shells: 12 Number of occupied orbitals: 7 Number of occ. correlated orbitals: 5 Block length: 16 Superscript MO index range: 3 - 7 Subscript MO index range: 3 - 28 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ Reference energy: -108.951657114241712 MP2 Corr. energy: -0.310502120018658 Total MP2 energy: -109.262159234260366 **************************************************************************** the segmented parallel ccsd program: 2 nodes **************************************************************************** level of theory ccsd(t) number of core 2 number of occupied 5 number of virtual 21 number of deleted 0 total functions 28 number of shells 12 basis label 566 ***** ccsd parameters ***** iprt = 0 convi = 0.100E-07 maxit = 20 mxvec = 5 memory 26211692 Restarting from old vector in ./n2.t2 ------------------------------------------------------------------------- iter correlation delta rms T2 Non-T2 Main energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 1 -0.3123887717 -3.124D-01 9.443D-03 0.20 0.00 0.16 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 2 -0.3124865276 -9.776D-05 3.942D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 3 -0.3123976798 8.885D-05 3.311D-04 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 4 -0.3123916879 5.992D-06 6.349D-05 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 5 -0.3123819791 9.709D-06 8.473D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 6 -0.3123809180 1.061D-06 1.522D-06 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 7 -0.3123806425 2.755D-07 6.649D-07 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 8 -0.3123805826 5.983D-08 8.135D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 9 -0.3123805630 1.966D-08 8.402D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 10 -0.3123805620 9.865D-10 1.156D-08 0.06 0.00 0.02 g_st2 size: 1 MB mem. avail 199 MB Memory based method: ST2 is allocated ST2 array is replicated 0.00s 11 -0.3123805620 4.194D-11 2.350D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- Reference energy: -108.951657114241712 CCSD corr. energy: -0.312380561956693 Total CCSD energy: -109.264037676198399 -------------------------------- Spin Component Scaled (SCS) CCSD -------------------------------- Same spin contribution: -0.067157146365418 Same spin scaling factor: 1.130000000000000 Opposite spin contribution: -0.245223415591275 Opposite spin scaling fact.: 1.270000000000000 SCS-CCSD correlation energy: -0.387321313193842 Total SCS-CCSD energy: -109.338978427435563 memory 26211692 *********triples calculation********* nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 memory available/node 26211564 total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 number of occupied per triples pass 5 number of triples passes 1 commencing integral evaluation 1 at 36.97 symmetry use T commencing triples evaluation - blocking 1 Time for integral evaluation pass 1 0.19 Time for triples evaluation pass 1 0.09 pseudo-e(mp4) -0.13030240341273E-01 pseudo-e(mp5) 0.73093559421544E-03 e(t) -0.12299304747057E-01 -------------- CCSD(T) Energy -------------- Reference energy: -108.951657114241712 CCSD corr. energy: -0.312380561956693 T(CCSD) corr. energy: -0.013030240341273 Total CCSD+T(CCSD) energy: -109.277067916539679 CCSD corr. energy: -0.312380561956693 (T) corr. energy: -0.012299304747057 Total CCSD(T) energy: -109.276336980945459 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o aoccsd 1 0.01 0.01 0.01 0.01 0.00 iterdrv 1 0.03 0.03 0.03 0.03 0.00 pampt 11 0.06 0.06 0.06 0.06 0.00 t2pm 11 0.10 0.10 0.10 0.10 0.00 sxy 11 0.02 0.02 0.02 0.02 0.00 ints 3042 0.13 0.13 0.14 0.14 0.00 f_write 78 0.00 0.00 0.00 0.00 0.00 t2eri 429 0.08 0.08 0.08 0.08 0.00 idx2 429 0.11 0.11 0.11 0.12 0.00 idx34 11 0.01 0.01 0.01 0.01 0.00 ht2pm 11 0.06 0.06 0.06 0.06 0.00 itm 11 0.21 0.21 0.21 0.21 0.00 pdiis 11 0.01 0.01 0.01 0.01 0.00 r_read 390 0.00 0.00 0.00 0.00 0.00 triples 1 0.20 0.20 0.20 0.20 0.00 trpdrv 1 0.04 0.04 0.04 0.04 0.00 dovvv 1560 0.02 0.02 0.02 0.02 0.00 doooo 1560 0.01 0.01 0.01 0.01 0.00 tengy 1300 0.01 0.01 0.01 0.01 0.00 Total 1.12 1.12 1.12 1.12 0.00 step -1 energy -109.27633698 gradient -0.000020 CCSD ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 n 0.000000 0.000000 -1.057293 0.000000 0.000000 0.000014 2 n 0.000000 0.000000 1.057293 0.000000 0.000000 -0.000014 Deleting state for ccsd(t) with suffix numg ./n2.movecs Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -109.27648209 -5.5D-08 0.00001 0.00001 0.00012 0.00021 37.3 ok ok ok ok 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 1.11899 -0.00001 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -109.27648209 -5.5D-08 0.00001 0.00001 0.00012 0.00021 37.3 ok ok ok ok 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 1.11899 -0.00001 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 -0.55949553 2 n 7.0000 0.00000000 0.00000000 0.55949553 Atomic Mass ----------- n 14.003070 Effective nuclear repulsion energy (a.u.) 23.1723793681 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 Final and change from initial internal coordinates -------------------------------------------------- Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.11899 0.00620 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 n | 1 n | 2.11459 | 1.11899 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== Task times cpu: 14.5s wall: 15.5s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 1.12e+04 1.12e+04 3.66e+05 3.22e+05 3.89e+05 0 0 6578 number of processes/call 1.07e+00 1.09e+00 1.07e+00 0.00e+00 0.00e+00 bytes total: 8.40e+08 3.21e+08 4.49e+08 0.00e+00 0.00e+00 5.26e+04 bytes remote: 1.56e+08 6.68e+07 1.22e+08 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 1135792 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 26 36 current total bytes 0 0 maximum total bytes 1063232 209701256 maximum total K-bytes 1064 209702 maximum total M-bytes 2 210 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS & CONTRIBUTORS ---------------------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, W. Ma, M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 34.4s wall: 37.3s